# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rinku18
_database_code_depnum_ccdc_archive 'CCDC 2278025'
loop_
_audit_author_name
_audit_author_address
'Khalil Abboud'
;University of Florida
United States of America
;

# end Validation Reply Form

_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_PLAT934_rinku18             
; 
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         14 Check
RESPONSE: This is the best data after applying Multi-scan corrections 
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H45 N O2 W'
_chemical_formula_weight         755.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2327(4)
_cell_length_b                   18.0672(5)
_cell_length_c                   14.0890(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.2920(10)
_cell_angle_gamma                90
_cell_volume                     3341.12(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9321
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      32.43

_exptl_crystal_description       rod
_exptl_crystal_colour            red

_exptl_crystal_density_meas      .

_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   0.2650
_exptl_transmission_factor_max   0.3396
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    3.493
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90359
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9747
_reflns_number_gt                9179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+1.4915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00433(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9747
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.45216(2) 0.36729(2) 0.64772(2) 0.01271(3) Uani 1 1 d . . . . .
O1 O 0.46190(9) 0.47300(7) 0.63257(9) 0.0159(2) Uani 1 1 d . . . . .
O2 O 0.44876(9) 0.27378(7) 0.58169(9) 0.0159(2) Uani 1 1 d . . . . .
N1 N 0.61935(12) 0.36361(8) 0.64906(11) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.39957(13) 0.52371(10) 0.66715(12) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.44203(14) 0.58499(10) 0.72038(12) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.37270(17) 0.63367(10) 0.75520(15) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.397994 0.675807 0.790956 0.027 Uiso 1 1 calc R U . . .
C4 C 0.26825(17) 0.62204(11) 0.73889(15) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.223456 0.655317 0.764916 0.029 Uiso 1 1 calc R U . . .
C5 C 0.22891(14) 0.56211(11) 0.68482(13) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.157306 0.554678 0.673908 0.026 Uiso 1 1 calc R U . . .
C6 C 0.29419(13) 0.51232(10) 0.64607(12) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.25143(13) 0.45068(10) 0.58263(12) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.16208(14) 0.46564(11) 0.52095(13) 0.0212(4) Uani 1 1 d . . . . .
H8 H 0.131822 0.513309 0.521263 0.025 Uiso 1 1 calc R U . . .
C9 C 0.11752(14) 0.41174(12) 0.45963(14) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.059693 0.423344 0.415022 0.028 Uiso 1 1 calc R U . . .
C10 C 0.15751(14) 0.34071(12) 0.46346(13) 0.0212(4) Uani 1 1 d . . . . .
H10 H 0.124944 0.303486 0.422875 0.025 Uiso 1 1 calc R U . . .
C11 C 0.24537(13) 0.32268(10) 0.52626(12) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.29780(13) 0.37958(10) 0.58244(12) 0.0160(3) Uani 1 1 d . . . . .
C13 C 0.27678(13) 0.24298(10) 0.53253(12) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.20458(15) 0.18679(11) 0.50882(14) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.135832 0.199904 0.487925 0.027 Uiso 1 1 calc R U . . .
C15 C 0.23152(16) 0.11251(12) 0.51526(14) 0.0250(4) Uani 1 1 d . . . . .
H15 H 0.181987 0.075558 0.496228 0.030 Uiso 1 1 calc R U . . .
C16 C 0.33015(15) 0.09218(11) 0.54928(13) 0.0226(4) Uani 1 1 d . . . . .
H16 H 0.347098 0.041107 0.554173 0.027 Uiso 1 1 calc R U . . .
C17 C 0.40580(15) 0.14494(10) 0.57673(13) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.37713(13) 0.22012(10) 0.56438(12) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.55765(15) 0.59660(10) 0.74060(13) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.60292(16) 0.60471(13) 0.64565(15) 0.0281(4) Uani 1 1 d . . . . .
H20A H 0.677248 0.608607 0.658864 0.042 Uiso 1 1 calc R U . . .
H20B H 0.575519 0.649393 0.612318 0.042 Uiso 1 1 calc R U . . .
H20C H 0.584809 0.561298 0.605357 0.042 Uiso 1 1 calc R U . . .
C21 C 0.60834(16) 0.53189(11) 0.79938(15) 0.0251(4) Uani 1 1 d . . . . .
H21A H 0.682064 0.540119 0.811223 0.038 Uiso 1 1 calc R U . . .
H21B H 0.594541 0.485609 0.763813 0.038 Uiso 1 1 calc R U . . .
H21C H 0.580735 0.528677 0.860588 0.038 Uiso 1 1 calc R U . . .
C22 C 0.58463(18) 0.66709(12) 0.79937(16) 0.0303(4) Uani 1 1 d . . . . .
H22A H 0.658842 0.672675 0.810794 0.045 Uiso 1 1 calc R U . . .
H22B H 0.557533 0.663394 0.860784 0.045 Uiso 1 1 calc R U . . .
H22C H 0.554719 0.710175 0.764031 0.045 Uiso 1 1 calc R U . . .
C23 C 0.51367(15) 0.12275(10) 0.62053(14) 0.0200(3) Uani 1 1 d . . . . .
C24 C 0.52294(17) 0.03914(11) 0.63891(15) 0.0277(4) Uani 1 1 d . . . . .
H24A H 0.592146 0.027512 0.668590 0.041 Uiso 1 1 calc R U . . .
H24B H 0.508716 0.012511 0.578079 0.041 Uiso 1 1 calc R U . . .
H24C H 0.473889 0.024018 0.681778 0.041 Uiso 1 1 calc R U . . .
C25 C 0.59098(16) 0.14442(12) 0.55280(16) 0.0264(4) Uani 1 1 d . . . . .
H25A H 0.660050 0.133300 0.583277 0.040 Uiso 1 1 calc R U . . .
H25B H 0.585199 0.197489 0.538803 0.040 Uiso 1 1 calc R U . . .
H2C H 0.577030 0.116283 0.493106 0.040 Uiso 1 1 calc R U . . .
C26 C 0.54167(17) 0.15988(12) 0.71883(14) 0.0261(4) Uani 1 1 d . . . . .
H26A H 0.608932 0.142647 0.747421 0.039 Uiso 1 1 calc R U . . .
H26B H 0.490783 0.146877 0.760852 0.039 Uiso 1 1 calc R U . . .
H26C H 0.543101 0.213726 0.710716 0.039 Uiso 1 1 calc R U . . .
C27 C 0.41224(13) 0.35547(10) 0.76141(12) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.36517(14) 0.35142(11) 0.85187(13) 0.0183(3) Uani 1 1 d . . . . .
C29 C 0.39944(15) 0.28108(12) 0.90727(14) 0.0243(4) Uani 1 1 d . . . . .
H29A H 0.373521 0.281592 0.969406 0.036 Uiso 1 1 calc R U . . .
H29B H 0.474033 0.278954 0.917183 0.036 Uiso 1 1 calc R U . . .
H29C H 0.372706 0.237638 0.870695 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3973(2) 0.41991(12) 0.91362(15) 0.0328(5) Uani 1 1 d . . . . .
H30A H 0.364156 0.418597 0.971973 0.049 Uiso 1 1 calc R U . . .
H30B H 0.376763 0.464905 0.877363 0.049 Uiso 1 1 calc R U . . .
H30C H 0.471428 0.419785 0.930796 0.049 Uiso 1 1 calc R U . . .
C31 C 0.24922(16) 0.35054(14) 0.82656(16) 0.0310(5) Uani 1 1 d . . . . .
H31A H 0.217112 0.346404 0.885306 0.046 Uiso 1 1 calc R U . . .
H31B H 0.229283 0.308180 0.784919 0.046 Uiso 1 1 calc R U . . .
H31C H 0.227032 0.396487 0.793258 0.046 Uiso 1 1 calc R U . . .
C32 C 0.69110(14) 0.35125(10) 0.71809(13) 0.0172(3) Uani 1 1 d . . . . .
H32 H 0.672396 0.340186 0.779432 0.021 Uiso 1 1 calc R U . . .
C33 C 0.79916(14) 0.35327(10) 0.70751(13) 0.0171(3) Uani 1 1 d . . . . .
C34 C 0.87310(16) 0.35801(11) 0.78737(14) 0.0224(4) Uani 1 1 d . . . . .
H34 H 0.853918 0.358684 0.850095 0.027 Uiso 1 1 calc R U . . .
C35 C 0.97542(16) 0.36174(11) 0.77364(16) 0.0251(4) Uani 1 1 d . . . . .
H35 H 1.026448 0.365426 0.827312 0.030 Uiso 1 1 calc R U . . .
C36 C 1.00311(16) 0.36009(11) 0.68187(17) 0.0240(4) Uani 1 1 d . . . . .
H36 H 1.072925 0.363705 0.673047 0.029 Uiso 1 1 calc R U . . .
C37 C 0.92944(15) 0.35320(11) 0.60286(14) 0.0205(4) Uani 1 1 d . . . . .
H37 H 0.949237 0.350810 0.540436 0.025 Uiso 1 1 calc R U . . .
C38 C 0.82681(13) 0.34977(10) 0.61479(13) 0.0166(3) Uani 1 1 d . . . . .
C39 C 0.74316(14) 0.34009(11) 0.53341(13) 0.0197(3) Uani 1 1 d . . . . .
H39A H 0.726089 0.286935 0.525135 0.024 Uiso 1 1 calc R U . . .
H39B H 0.765980 0.358379 0.473402 0.024 Uiso 1 1 calc R U . . .
C40 C 0.64987(14) 0.38291(12) 0.55418(13) 0.0212(4) Uani 1 1 d . . . . .
H40A H 0.664431 0.436602 0.552367 0.032 Uiso 1 1 calc R U . . .
H40B H 0.592608 0.372162 0.503739 0.032 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 C27 1.7622(17) . ?
W1 O2 1.9264(12) . ?
W1 O1 1.9278(13) . ?
W1 C12 2.1426(18) . ?
W1 N1 2.2111(16) . ?
O1 C1 1.363(2) . ?
O2 C18 1.356(2) . ?
N1 C32 1.289(2) . ?
N1 C40 1.486(2) . ?
C1 C6 1.404(2) . ?
C1 C2 1.413(3) . ?
C2 C3 1.404(3) . ?
C2 C19 1.535(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(3) . ?
C7 C8 1.402(2) . ?
C7 C12 1.424(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(2) . ?
C11 C13 1.498(3) . ?
C13 C14 1.405(2) . ?
C13 C18 1.409(2) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(3) . ?
C17 C23 1.535(3) . ?
C19 C22 1.536(3) . ?
C19 C21 1.537(3) . ?
C19 C20 1.541(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.535(3) . ?
C23 C25 1.536(3) . ?
C23 C26 1.541(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H2C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.490(2) . ?
C28 C29 1.530(3) . ?
C28 C31 1.531(3) . ?
C28 C30 1.541(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.457(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(3) . ?
C33 C38 1.402(2) . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.499(2) . ?
C39 C40 1.516(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
C27 W1 O2 109.96(7) . . ?
C27 W1 O1 104.64(7) . . ?
O2 W1 O1 144.40(5) . . ?
C27 W1 C12 91.34(7) . . ?
O2 W1 C12 85.47(6) . . ?
O1 W1 C12 85.60(6) . . ?
C27 W1 N1 113.81(7) . . ?
O2 W1 N1 86.54(5) . . ?
O1 W1 N1 87.13(5) . . ?
C12 W1 N1 154.84(6) . . ?
C1 O1 W1 125.04(11) . . ?
C18 O2 W1 133.37(11) . . ?
C32 N1 C40 117.45(16) . . ?
C32 N1 W1 130.68(13) . . ?
C40 N1 W1 111.78(11) . . ?
O1 C1 C6 117.10(16) . . ?
O1 C1 C2 119.89(16) . . ?
C6 C1 C2 123.00(16) . . ?
C3 C2 C1 116.30(17) . . ?
C3 C2 C19 121.99(17) . . ?
C1 C2 C19 121.70(16) . . ?
C4 C3 C2 121.90(18) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.38(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.47(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.86(17) . . ?
C1 C6 C7 121.78(16) . . ?
C5 C6 C7 120.34(16) . . ?
C8 C7 C12 120.17(17) . . ?
C8 C7 C6 116.93(16) . . ?
C12 C7 C6 122.90(16) . . ?
C9 C8 C7 120.70(18) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.80(17) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.31(18) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 119.21(17) . . ?
C10 C11 C13 117.43(16) . . ?
C12 C11 C13 123.33(15) . . ?
C11 C12 C7 118.23(16) . . ?
C11 C12 W1 122.33(13) . . ?
C7 C12 W1 118.71(13) . . ?
C14 C13 C18 116.67(17) . . ?
C14 C13 C11 120.35(16) . . ?
C18 C13 C11 122.95(16) . . ?
C15 C14 C13 121.45(18) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.19(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.69(18) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 116.63(17) . . ?
C16 C17 C23 121.92(17) . . ?
C18 C17 C23 121.42(16) . . ?
O2 C18 C13 117.18(16) . . ?
O2 C18 C17 119.59(16) . . ?
C13 C18 C17 123.22(16) . . ?
C2 C19 C22 111.80(16) . . ?
C2 C19 C21 110.65(15) . . ?
C22 C19 C21 106.53(16) . . ?
C2 C19 C20 109.89(15) . . ?
C22 C19 C20 107.45(17) . . ?
C21 C19 C20 110.43(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 C24 112.04(16) . . ?
C17 C23 C25 110.03(16) . . ?
C24 C23 C25 108.08(16) . . ?
C17 C23 C26 110.66(16) . . ?
C24 C23 C26 105.78(16) . . ?
C25 C23 C26 110.14(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H2C 109.5 . . ?
H25A C25 H2C 109.5 . . ?
H25B C25 H2C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 W1 171.80(14) . . ?
C27 C28 C29 110.38(15) . . ?
C27 C28 C31 108.47(15) . . ?
C29 C28 C31 109.49(16) . . ?
C27 C28 C30 109.16(16) . . ?
C29 C28 C30 109.65(16) . . ?
C31 C28 C30 109.66(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C33 123.84(17) . . ?
N1 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C34 C33 C38 120.96(17) . . ?
C34 C33 C32 121.02(17) . . ?
C38 C33 C32 118.02(16) . . ?
C35 C34 C33 119.00(19) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 120.28(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.47(19) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 120.25(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.01(17) . . ?
C37 C38 C39 123.38(16) . . ?
C33 C38 C39 117.59(16) . . ?
C38 C39 C40 109.45(15) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
N1 C40 C39 112.00(15) . . ?
N1 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
N1 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?

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 C1 C6 -50.7(2) . . . . ?
W1 O1 C1 C2 130.28(14) . . . . ?
O1 C1 C2 C3 -178.62(16) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
O1 C1 C2 C19 0.2(2) . . . . ?
C6 C1 C2 C19 -178.83(16) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C19 C2 C3 C4 -178.33(18) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
O1 C1 C6 C5 177.12(15) . . . . ?
C2 C1 C6 C5 -3.8(3) . . . . ?
O1 C1 C6 C7 -4.4(2) . . . . ?
C2 C1 C6 C7 174.63(16) . . . . ?
C4 C5 C6 C1 2.5(3) . . . . ?
C4 C5 C6 C7 -176.00(17) . . . . ?
C1 C6 C7 C8 -142.52(17) . . . . ?
C5 C6 C7 C8 35.9(2) . . . . ?
C1 C6 C7 C12 37.0(2) . . . . ?
C5 C6 C7 C12 -144.59(18) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C9 179.84(16) . . . . ?
C7 C8 C9 C10 4.3(3) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
C9 C10 C11 C12 -4.1(3) . . . . ?
C9 C10 C11 C13 173.94(17) . . . . ?
C10 C11 C12 C7 8.5(2) . . . . ?
C13 C11 C12 C7 -169.38(16) . . . . ?
C10 C11 C12 W1 -161.55(13) . . . . ?
C13 C11 C12 W1 20.6(2) . . . . ?
C8 C7 C12 C11 -6.7(2) . . . . ?
C6 C7 C12 C11 173.79(15) . . . . ?
C8 C7 C12 W1 163.69(13) . . . . ?
C6 C7 C12 W1 -15.8(2) . . . . ?
C10 C11 C13 C14 -24.4(2) . . . . ?
C12 C11 C13 C14 153.52(17) . . . . ?
C10 C11 C13 C18 157.49(17) . . . . ?
C12 C11 C13 C18 -24.6(3) . . . . ?
C18 C13 C14 C15 -0.9(3) . . . . ?
C11 C13 C14 C15 -179.13(17) . . . . ?
C13 C14 C15 C16 2.7(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 -2.4(3) . . . . ?
C15 C16 C17 C23 176.02(18) . . . . ?
W1 O2 C18 C13 45.4(2) . . . . ?
W1 O2 C18 C17 -135.90(15) . . . . ?
C14 C13 C18 O2 175.94(15) . . . . ?
C11 C13 C18 O2 -5.9(2) . . . . ?
C14 C13 C18 C17 -2.7(3) . . . . ?
C11 C13 C18 C17 175.51(16) . . . . ?
C16 C17 C18 O2 -174.31(15) . . . . ?
C23 C17 C18 O2 7.3(3) . . . . ?
C16 C17 C18 C13 4.3(3) . . . . ?
C23 C17 C18 C13 -174.14(16) . . . . ?
C3 C2 C19 C22 -1.5(3) . . . . ?
C1 C2 C19 C22 179.81(17) . . . . ?
C3 C2 C19 C21 117.10(19) . . . . ?
C1 C2 C19 C21 -61.6(2) . . . . ?
C3 C2 C19 C20 -120.69(19) . . . . ?
C1 C2 C19 C20 60.6(2) . . . . ?
C16 C17 C23 C24 -5.8(3) . . . . ?
C18 C17 C23 C24 172.50(17) . . . . ?
C16 C17 C23 C25 114.4(2) . . . . ?
C18 C17 C23 C25 -67.2(2) . . . . ?
C16 C17 C23 C26 -123.61(19) . . . . ?
C18 C17 C23 C26 54.7(2) . . . . ?
C40 N1 C32 C33 -1.7(3) . . . . ?
W1 N1 C32 C33 -177.83(12) . . . . ?
N1 C32 C33 C34 163.74(18) . . . . ?
N1 C32 C33 C38 -16.7(3) . . . . ?
C38 C33 C34 C35 2.1(3) . . . . ?
C32 C33 C34 C35 -178.34(17) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 C38 1.6(3) . . . . ?
C36 C37 C38 C33 -0.1(3) . . . . ?
C36 C37 C38 C39 -178.13(17) . . . . ?
C34 C33 C38 C37 -1.8(3) . . . . ?
C32 C33 C38 C37 178.65(17) . . . . ?
C34 C33 C38 C39 176.34(17) . . . . ?
C32 C33 C38 C39 -3.2(3) . . . . ?
C37 C38 C39 C40 -145.47(18) . . . . ?
C33 C38 C39 C40 36.5(2) . . . . ?
C32 N1 C40 C39 37.2(2) . . . . ?
W1 N1 C40 C39 -145.89(13) . . . . ?
C38 C39 C40 N1 -53.0(2) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_hkl_a
_database_code_depnum_ccdc_archive 'CCDC 2295329'
loop_
_audit_author_name
_audit_author_address
'Khalil Abboud'
;University of Florida
United States of America
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_hkl_a               
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From W1              3.85 eA-3  
RESPONSE: Results from anisotropic modeling of heavy metal atom
;
# end Validation Reply Form
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H49 N O2 W'
_chemical_formula_sum            'C45 H49 N O2 W'
_chemical_formula_weight         819.70
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.425(2)
_cell_length_b                   12.400(3)
_cell_length_c                   16.608(3)
_cell_angle_alpha                95.897(5)
_cell_angle_beta                 92.628(7)
_cell_angle_gamma                103.096(6)
_cell_volume                     1875.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8641.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8548
_reflns_number_total             9366
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.021
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9366
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.088
_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)+(0.0256P)²+4.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C40-C45 \\sim C40-C45A
 with sigma of 0.02
 C40-C41 \\sim C40-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C40-C42 \\sim C40-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C45A) = Uanis(C44A) = Uanis(C43A) = Uanis(C42A) = Uanis(C41A)
Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41)
4. Others
 Fixed Sof: C41A(0.55) H41A(0.55) C42A(0.55) H42A(0.55) C43A(0.55) H43A(0.55)
 C44A(0.55) H44A(0.55) C45A(0.55) H45A(0.55) C45(0.45) H45(0.45) C41(0.45)
 H41(0.45) C42(0.45) H42(0.45) C44(0.45) H44(0.45) C43(0.45) H43(0.45)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C5(H5), C8(H8), C4(H4), C3(H3), C14(H14), C9(H9),
 C15(H15), C16(H16), C33(H33), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C29(H29), C32(H32), C31(H31), C30(H30), C45(H45), C41(H41),
 C42(H42), C44(H44), C43(H43)
5.c Fitted hexagon refined as free rotating group:
 C40(C41A,C42A,C43A,C44A,C45A)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_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 0.72054(2) 0.24875(2) 0.69526(2) 0.02125(4) Uani 1 1 d . . . . .
O2 O 0.6828(2) 0.11250(19) 0.74651(14) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.7077(2) 0.20739(19) 0.58060(13) 0.0229(5) Uani 1 1 d . . . . .
N1 N 0.9020(3) 0.3123(2) 0.72511(17) 0.0260(6) Uani 1 1 d . . . . .
C12 C 0.4398(3) 0.0932(3) 0.6355(2) 0.0235(6) Uani 1 1 d . . . . .
H12 H 0.514043 0.053893 0.625820 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7139(4) 0.2038(3) 0.4377(2) 0.0238(6) Uani 1 1 d . . . . .
C27 C 0.5979(3) 0.3283(3) 0.7690(2) 0.0255(7) Uani 1 1 d . . . . .
C6 C 0.4789(3) 0.1675(3) 0.5016(2) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.6333(3) 0.1934(3) 0.5064(2) 0.0232(6) Uani 1 1 d . . . . .
C10 C 0.2542(4) 0.1370(3) 0.7182(2) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.206938 0.134798 0.767529 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4056(4) 0.1600(3) 0.4251(2) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.301917 0.143488 0.419918 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8796(4) 0.2165(3) 0.4436(2) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.3972(3) 0.1524(3) 0.5753(2) 0.0238(6) Uani 1 1 d . . . . .
C34 C 0.6229(4) 0.3804(3) 0.7037(2) 0.0273(7) Uani 1 1 d . . . . .
C18 C 0.5867(4) 0.0511(3) 0.7919(2) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.3757(3) 0.0905(3) 0.7095(2) 0.0249(7) Uani 1 1 d . . . . .
C8 C 0.2760(4) 0.1980(3) 0.5857(2) 0.0279(7) Uani 1 1 d . . . . .
H8 H 0.243903 0.237099 0.544900 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4833(4) 0.1765(3) 0.3572(2) 0.0295(7) Uani 1 1 d . . . . .
H4 H 0.432958 0.173659 0.305859 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8070(4) -0.0007(3) 0.8636(2) 0.0285(7) Uani 1 1 d . . . . .
C3 C 0.6338(4) 0.1970(3) 0.3635(2) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.684832 0.206856 0.315755 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4350(4) 0.0404(3) 0.7770(2) 0.0254(7) Uani 1 1 d . . . . .
C20 C 0.8600(4) -0.0494(3) 0.7843(2) 0.0325(8) Uani 1 1 d . . . . .
H20A H 0.808842 -0.127872 0.771420 0.049 Uiso 1 1 calc R U . . .
H20B H 0.965359 -0.043716 0.791284 0.049 Uiso 1 1 calc R U . . .
H20C H 0.839509 -0.007542 0.739984 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9135(4) 0.1142(3) 0.4782(2) 0.0286(7) Uani 1 1 d . . . . .
H26A H 0.882492 0.112160 0.533677 0.043 Uiso 1 1 calc R U . . .
H26B H 1.018746 0.118821 0.478810 0.043 Uiso 1 1 calc R U . . .
H26C H 0.860888 0.046265 0.444283 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6125(4) 0.4873(3) 0.6701(2) 0.0338(8) Uani 1 1 d . . . . .
C24 C 0.9410(4) 0.2195(4) 0.3595(2) 0.0374(9) Uani 1 1 d . . . . .
H24A H 0.891002 0.152251 0.323994 0.056 Uiso 1 1 calc R U . . .
H24B H 1.045854 0.222475 0.364872 0.056 Uiso 1 1 calc R U . . .
H24C H 0.925328 0.285559 0.336062 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6431(4) -0.0032(3) 0.8524(2) 0.0283(7) Uani 1 1 d . . . . .
C25 C 0.9579(4) 0.3251(3) 0.4959(2) 0.0295(7) Uani 1 1 d . . . . .
H25A H 0.933142 0.388756 0.472911 0.044 Uiso 1 1 calc R U . . .
H25B H 1.063762 0.332488 0.496789 0.044 Uiso 1 1 calc R U . . .
H25C H 0.926842 0.323325 0.551341 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5314(4) 0.3362(3) 0.8462(2) 0.0280(7) Uani 1 1 d . . . . .
C21 C 0.8963(4) 0.1189(3) 0.8883(2) 0.0341(8) Uani 1 1 d . . . . .
H21A H 0.999572 0.118481 0.897648 0.051 Uiso 1 1 calc R U . . .
H21B H 0.861230 0.149928 0.938126 0.051 Uiso 1 1 calc R U . . .
H21C H 0.885150 0.164758 0.844760 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3415(4) -0.0173(3) 0.8289(2) 0.0341(8) Uani 1 1 d . . . . .
H14 H 0.239277 -0.023628 0.821317 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2027(4) 0.1860(3) 0.6557(2) 0.0319(8) Uani 1 1 d . . . . .
H9 H 0.115728 0.211886 0.660767 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0422(4) 0.3777(3) 0.7573(2) 0.0315(8) Uani 1 1 d . . . . .
H39A H 1.103899 0.395960 0.711683 0.038 Uiso 1 1 calc R U . . .
H39B H 1.089276 0.332224 0.790846 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3959(4) -0.0653(4) 0.8911(3) 0.0444(10) Uani 1 1 d . . . . .
H15 H 0.331123 -0.102806 0.926848 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5440(4) -0.0594(4) 0.9019(2) 0.0396(9) Uani 1 1 d . . . . .
H16 H 0.578817 -0.094718 0.944249 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5894(5) 0.3001(3) 0.9139(2) 0.0372(9) Uani 1 1 d . . . . .
H33 H 0.671167 0.267513 0.909298 0.045 Uiso 1 1 calc R U . . .
C40 C 1.0378(4) 0.4839(3) 0.8079(2) 0.0375(9) Uani 1 1 d DG . . . .
C41A C 1.1449(5) 0.5743(4) 0.7910(3) 0.0561(11) Uani 0.55 1 d DG . P A 2
H41A H 1.208788 0.565011 0.749537 0.067 Uiso 0.55 1 calc R U P A 2
C42A C 1.1586(7) 0.6784(3) 0.8347(4) 0.0561(11) Uani 0.55 1 d DG . P A 2
H42A H 1.231762 0.740150 0.823158 0.067 Uiso 0.55 1 calc R U P A 2
C43A C 1.0651(8) 0.6920(3) 0.8953(4) 0.0561(11) Uani 0.55 1 d G . P A 2
H43A H 1.074443 0.763107 0.925220 0.067 Uiso 0.55 1 calc R U P A 2
C44A C 0.9580(7) 0.6016(5) 0.9122(3) 0.0561(11) Uani 0.55 1 d G . P A 2
H44A H 0.894148 0.610923 0.953662 0.067 Uiso 0.55 1 calc R U P A 2
C45A C 0.9444(5) 0.4976(4) 0.8685(3) 0.0561(11) Uani 0.55 1 d DG . P A 2
H45A H 0.871171 0.435782 0.880042 0.067 Uiso 0.55 1 calc R U P A 2
C22 C 0.8386(4) -0.0720(4) 0.9294(3) 0.0411(9) Uani 1 1 d . . . . .
H22A H 0.784999 -0.149454 0.914221 0.062 Uiso 1 1 calc R U . . .
H22B H 0.807448 -0.043513 0.981226 0.062 Uiso 1 1 calc R U . . .
H22C H 0.943580 -0.068471 0.934693 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4087(4) 0.3810(4) 0.8539(2) 0.0388(9) Uani 1 1 d . . . . .
H29 H 0.367482 0.406205 0.808164 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5293(5) 0.3110(4) 0.9883(3) 0.0457(10) Uani 1 1 d . . . . .
H32 H 0.572035 0.288357 1.034788 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4073(5) 0.3548(4) 0.9946(3) 0.0477(11) Uani 1 1 d . . . . .
H31 H 0.365127 0.361341 1.045218 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6568(7) 0.5830(4) 0.7381(4) 0.0704(18) Uani 1 1 d . . . . .
H38A H 0.657039 0.653577 0.716327 0.106 Uiso 1 1 calc R U . . .
H38B H 0.754787 0.584923 0.761551 0.106 Uiso 1 1 calc R U . . .
H38C H 0.587110 0.572252 0.780239 0.106 Uiso 1 1 calc R U . . .
C36 C 0.4593(5) 0.4795(4) 0.6343(3) 0.0537(12) Uani 1 1 d . . . . .
H36A H 0.390077 0.464914 0.676369 0.081 Uiso 1 1 calc R U . . .
H36B H 0.434050 0.418728 0.589777 0.081 Uiso 1 1 calc R U . . .
H36C H 0.454624 0.549979 0.613648 0.081 Uiso 1 1 calc R U . . .
C37 C 0.7188(7) 0.5104(5) 0.6036(4) 0.0692(17) Uani 1 1 d . . . . .
H37A H 0.715054 0.581728 0.584161 0.104 Uiso 1 1 calc R U . . .
H37B H 0.691212 0.450561 0.558470 0.104 Uiso 1 1 calc R U . . .
H37C H 0.818089 0.513622 0.625652 0.104 Uiso 1 1 calc R U . . .
C30 C 0.3469(5) 0.3889(4) 0.9273(3) 0.0496(11) Uani 1 1 d . . . . .
H30 H 0.262221 0.417974 0.931523 0.059 Uiso 1 1 calc R U . . .
C45 C 0.9553(13) 0.4617(9) 0.8768(7) 0.0554(14) Uani 0.45 1 d D . P A 1
H45 H 0.914780 0.387007 0.886195 0.066 Uiso 0.45 1 calc R U P A 1
C41 C 1.0903(13) 0.5886(7) 0.7978(8) 0.0554(14) Uani 0.45 1 d D . P A 1
H41 H 1.145587 0.603776 0.752120 0.066 Uiso 0.45 1 calc R U P A 1
C42 C 1.0709(14) 0.6767(8) 0.8481(8) 0.0554(14) Uani 0.45 1 d D . P A 1
H42 H 1.116079 0.750245 0.837994 0.066 Uiso 0.45 1 calc R U P A 1
C44 C 0.9342(13) 0.5524(9) 0.9313(8) 0.0554(14) Uani 0.45 1 d . . P A 1
H44 H 0.884633 0.540692 0.979270 0.066 Uiso 0.45 1 calc R U P A 1
C43 C 0.9919(15) 0.6625(10) 0.9098(8) 0.0554(14) Uani 0.45 1 d . . P A 1
H43 H 0.972093 0.725245 0.941114 0.066 Uiso 0.45 1 calc R U P A 1


_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 O2 1.938(2) . ?
W1 O1 1.912(2) . ?
W1 N1 1.738(3) . ?
W1 C27 2.051(3) . ?
W1 C34 2.044(3) . ?
O2 C18 1.355(4) . ?
O1 C1 1.365(4) . ?
N1 C39 1.432(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.395(5) . ?
C12 C11 1.394(5) . ?
C2 C1 1.401(5) . ?
C2 C23 1.531(5) . ?
C2 C3 1.401(5) . ?
C27 C34 1.322(5) . ?
C27 C28 1.458(5) . ?
C6 C1 1.414(4) . ?
C6 C5 1.403(5) . ?
C6 C7 1.481(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(5) . ?
C10 C9 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(5) . ?
C23 C26 1.537(5) . ?
C23 C24 1.536(5) . ?
C23 C25 1.537(5) . ?
C7 C8 1.395(4) . ?
C34 C35 1.511(5) . ?
C18 C13 1.413(4) . ?
C18 C17 1.414(5) . ?
C11 C13 1.483(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(5) . ?
C19 C20 1.542(5) . ?
C19 C17 1.540(5) . ?
C19 C21 1.535(5) . ?
C19 C22 1.534(5) . ?
C3 H3 0.9500 . ?
C13 C14 1.394(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 C38 1.522(6) . ?
C35 C36 1.515(6) . ?
C35 C37 1.530(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 C16 1.387(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 C33 1.386(5) . ?
C28 C29 1.397(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C9 H9 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.497(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.391(6) . ?
C40 C41A 1.3900 . ?
C40 C45A 1.3900 . ?
C40 C45 1.428(12) . ?
C40 C41 1.311(11) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C30 H30 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.426(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.358(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.298(18) . ?
C44 H44 0.9500 . ?
C44 C43 1.438(17) . ?
C43 H43 0.9500 . ?

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 C27 95.57(12) . . ?
O2 W1 C34 131.27(12) . . ?
O1 W1 O2 107.45(10) . . ?
O1 W1 C27 132.35(12) . . ?
O1 W1 C34 101.92(12) . . ?
N1 W1 O2 104.44(12) . . ?
N1 W1 O1 107.55(12) . . ?
N1 W1 C27 106.08(13) . . ?
N1 W1 C34 102.54(14) . . ?
C34 W1 C27 37.66(14) . . ?
C18 O2 W1 142.6(2) . . ?
C1 O1 W1 150.4(2) . . ?
C39 N1 W1 170.8(3) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C7 121.5(3) . . ?
C1 C2 C23 121.4(3) . . ?
C1 C2 C3 116.3(3) . . ?
C3 C2 C23 122.2(3) . . ?
C34 C27 W1 70.9(2) . . ?
C34 C27 C28 141.5(3) . . ?
C28 C27 W1 147.4(3) . . ?
C1 C6 C7 121.1(3) . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C7 121.0(3) . . ?
O1 C1 C2 118.2(3) . . ?
O1 C1 C6 119.2(3) . . ?
C2 C1 C6 122.6(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C2 C23 C26 108.7(3) . . ?
C2 C23 C24 111.4(3) . . ?
C2 C23 C25 111.3(3) . . ?
C26 C23 C25 111.3(3) . . ?
C24 C23 C26 106.7(3) . . ?
C24 C23 C25 107.4(3) . . ?
C12 C7 C6 121.0(3) . . ?
C12 C7 C8 118.8(3) . . ?
C8 C7 C6 120.2(3) . . ?
C27 C34 W1 71.4(2) . . ?
C27 C34 C35 141.7(3) . . ?
C35 C34 W1 145.3(3) . . ?
O2 C18 C13 120.3(3) . . ?
O2 C18 C17 117.9(3) . . ?
C13 C18 C17 121.8(3) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C13 121.0(3) . . ?
C10 C11 C13 121.1(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C17 C19 C20 110.3(3) . . ?
C21 C19 C20 109.7(3) . . ?
C21 C19 C17 110.6(3) . . ?
C22 C19 C20 106.5(3) . . ?
C22 C19 C17 111.8(3) . . ?
C22 C19 C21 107.8(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C18 C13 C11 121.6(3) . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 C11 120.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C35 C38 108.6(3) . . ?
C34 C35 C36 110.8(3) . . ?
C34 C35 C37 110.0(3) . . ?
C38 C35 C37 107.9(4) . . ?
C36 C35 C38 110.9(4) . . ?
C36 C35 C37 108.6(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C17 C19 122.0(3) . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C19 121.0(3) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C28 C27 120.5(3) . . ?
C33 C28 C29 118.6(3) . . ?
C29 C28 C27 120.9(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N1 C39 H39A 108.7 . . ?
N1 C39 H39B 108.7 . . ?
N1 C39 C40 114.3(3) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C28 C33 H33 119.6 . . ?
C28 C33 C32 120.7(4) . . ?
C32 C33 H33 119.6 . . ?
C41A C40 C39 112.9(3) . . ?
C41A C40 C45A 120.0 . . ?
C45A C40 C39 127.0(3) . . ?
C45 C40 C39 110.8(5) . . ?
C41 C40 C39 131.6(6) . . ?
C41 C40 C45 117.5(7) . . ?
C40 C41A H41A 120.0 . . ?
C42A C41A C40 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C40 C45A H45A 120.0 . . ?
C44A C45A C40 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C40 C45 H45 120.3 . . ?
C44 C45 C40 119.5(10) . . ?
C44 C45 H45 120.3 . . ?
C40 C41 H41 117.8 . . ?
C40 C41 C42 124.4(11) . . ?
C42 C41 H41 117.8 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(11) . . ?
C43 C42 H42 119.4 . . ?
C45 C44 H44 121.7 . . ?
C45 C44 C43 116.6(12) . . ?
C43 C44 H44 121.7 . . ?
C42 C43 C44 120.5(10) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 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
W1 O2 C18 C13 39.1(5) . . . . ?
W1 O2 C18 C17 -142.3(3) . . . . ?
W1 O1 C1 C2 152.2(3) . . . . ?
W1 O1 C1 C6 -28.7(6) . . . . ?
W1 C27 C34 C35 -167.2(5) . . . . ?
W1 C27 C28 C33 26.0(6) . . . . ?
W1 C27 C28 C29 -154.4(4) . . . . ?
W1 C34 C35 C38 -119.5(5) . . . . ?
W1 C34 C35 C36 118.4(5) . . . . ?
W1 C34 C35 C37 -1.7(7) . . . . ?
O2 C18 C13 C11 3.1(5) . . . . ?
O2 C18 C13 C14 -175.7(3) . . . . ?
O2 C18 C17 C19 -4.3(5) . . . . ?
O2 C18 C17 C16 175.8(3) . . . . ?
N1 C39 C40 C41A -136.2(4) . . . . ?
N1 C39 C40 C45A 46.1(5) . . . . ?
N1 C39 C40 C45 61.0(6) . . . . ?
N1 C39 C40 C41 -116.2(8) . . . . ?
C12 C7 C8 C9 1.4(5) . . . . ?
C12 C11 C13 C18 36.5(5) . . . . ?
C12 C11 C13 C14 -144.6(3) . . . . ?
C27 C34 C35 C38 38.7(7) . . . . ?
C27 C34 C35 C36 -83.3(6) . . . . ?
C27 C34 C35 C37 156.6(5) . . . . ?
C27 C28 C33 C32 177.8(4) . . . . ?
C27 C28 C29 C30 -179.6(4) . . . . ?
C6 C5 C4 C3 2.1(5) . . . . ?
C6 C7 C8 C9 -178.3(3) . . . . ?
C1 C2 C23 C26 59.3(4) . . . . ?
C1 C2 C23 C24 176.6(3) . . . . ?
C1 C2 C23 C25 -63.6(4) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C1 C6 C5 C4 0.7(5) . . . . ?
C1 C6 C7 C12 -42.2(4) . . . . ?
C1 C6 C7 C8 137.5(3) . . . . ?
C10 C11 C13 C18 -143.1(3) . . . . ?
C10 C11 C13 C14 35.8(5) . . . . ?
C5 C6 C1 O1 176.3(3) . . . . ?
C5 C6 C1 C2 -4.6(5) . . . . ?
C5 C6 C7 C12 139.8(3) . . . . ?
C5 C6 C7 C8 -40.5(5) . . . . ?
C5 C4 C3 C2 -1.0(5) . . . . ?
C23 C2 C1 O1 7.3(5) . . . . ?
C23 C2 C1 C6 -171.8(3) . . . . ?
C23 C2 C3 C4 174.6(3) . . . . ?
C7 C12 C11 C10 8.0(5) . . . . ?
C7 C12 C11 C13 -171.6(3) . . . . ?
C7 C6 C1 O1 -1.7(5) . . . . ?
C7 C6 C1 C2 177.4(3) . . . . ?
C7 C6 C5 C4 178.7(3) . . . . ?
C7 C8 C9 C10 5.0(5) . . . . ?
C34 C27 C28 C33 -146.2(5) . . . . ?
C34 C27 C28 C29 33.4(7) . . . . ?
C18 C13 C14 C15 -2.0(6) . . . . ?
C18 C17 C16 C15 2.0(6) . . . . ?
C11 C12 C7 C6 171.7(3) . . . . ?
C11 C12 C7 C8 -8.0(5) . . . . ?
C11 C10 C9 C8 -5.0(5) . . . . ?
C11 C13 C14 C15 179.1(4) . . . . ?
C19 C17 C16 C15 -178.0(4) . . . . ?
C3 C2 C1 O1 -175.4(3) . . . . ?
C3 C2 C1 C6 5.5(5) . . . . ?
C3 C2 C23 C26 -117.8(3) . . . . ?
C3 C2 C23 C24 -0.5(4) . . . . ?
C3 C2 C23 C25 119.3(3) . . . . ?
C13 C18 C17 C19 174.2(3) . . . . ?
C13 C18 C17 C16 -5.7(5) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C20 C19 C17 C18 -57.9(4) . . . . ?
C20 C19 C17 C16 122.0(4) . . . . ?
C17 C18 C13 C11 -175.3(3) . . . . ?
C17 C18 C13 C14 5.8(5) . . . . ?
C28 C27 C34 W1 175.6(5) . . . . ?
C28 C27 C34 C35 8.4(9) . . . . ?
C28 C33 C32 C31 2.2(7) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C21 C19 C17 C18 63.6(4) . . . . ?
C21 C19 C17 C16 -116.4(4) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C9 C10 C11 C13 178.2(3) . . . . ?
C39 C40 C41A C42A -177.8(3) . . . . ?
C39 C40 C45A C44A 177.5(4) . . . . ?
C39 C40 C45 C44 -178.0(8) . . . . ?
C39 C40 C41 C42 176.8(8) . . . . ?
C33 C28 C29 C30 0.0(6) . . . . ?
C33 C32 C31 C30 -0.9(7) . . . . ?
C40 C41A C42A C43A 0.0 . . . . ?
C40 C45 C44 C43 3.5(15) . . . . ?
C40 C41 C42 C43 -2.7(18) . . . . ?
C41A C40 C45A C44A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C40 0.0 . . . . ?
C45A C40 C41A C42A 0.0 . . . . ?
C22 C19 C17 C18 -176.3(3) . . . . ?
C22 C19 C17 C16 3.7(5) . . . . ?
C29 C28 C33 C32 -1.8(6) . . . . ?
C32 C31 C30 C29 -0.9(8) . . . . ?
C45 C40 C41 C42 -0.2(14) . . . . ?
C45 C44 C43 C42 -6.5(17) . . . . ?
C41 C40 C45 C44 -0.4(13) . . . . ?
C41 C42 C43 C44 6.1(18) . . . . ?

_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_hkl
_database_code_depnum_ccdc_archive 'CCDC 2295330'
loop_
_audit_author_name
_audit_author_address
'Khalil Abboud'
;University of Florida
United States of America
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H47 N O2 W'
_chemical_formula_sum            'C44 H47 N O2 W'
_chemical_formula_weight         805.67
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3557(5)
_cell_length_b                   11.8178(5)
_cell_length_c                   16.8483(9)
_cell_angle_alpha                101.4590(10)
_cell_angle_beta                 91.8750(10)
_cell_angle_gamma                99.739(2)
_cell_volume                     1795.12(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    3.255
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3922
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9098.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.538
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8223
_reflns_number_total             9050
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9050
_refine_ls_number_restraints     404
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.013
_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)+(0.0174P)²+1.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C15(H15), C29(H29), C40(H40), C10(H10), C8(H8),
 C33(H33), C44(H44), C5(H5), C32(H32), C3(H3), C9(H9), C4(H4), C41(H41),
 C31(H31), C43(H43), C30(H30), C42(H42)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C38(H38A,H38B,
 H38C), C22(H22A,H22B,H22C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C), C20(H20A,H20B,H20C)
;
_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 0.70015(2) 0.26358(2) 0.70797(2) 0.01673(3) Uani 1 1 d . . . . .
O1 O 0.68180(16) 0.12532(13) 0.75488(9) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.69576(16) 0.21801(13) 0.59234(9) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.8737(2) 0.34436(16) 0.74330(11) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.4344(2) 0.09923(18) 0.64608(13) 0.0199(4) Uani 1 1 d . . . . .
H12 H 0.511692 0.057691 0.632411 0.024 Uiso 1 1 calc R U . . .
C23 C 0.8581(2) 0.22282(19) 0.45228(13) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.6912(2) 0.20737(18) 0.44999(13) 0.0198(4) Uani 1 1 d . . . . .
C11 C 0.3851(2) 0.16074(18) 0.59130(13) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.3847(3) 0.15968(19) 0.44342(14) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.281505 0.142291 0.440315 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5916(2) 0.05698(18) 0.79522(13) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.6067(3) 0.19478(19) 0.37826(14) 0.0238(5) Uani 1 1 d . . . . .
H16 H 0.654027 0.202005 0.329996 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5662(2) 0.34696(18) 0.78222(13) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.4628(2) 0.17246(18) 0.51745(13) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.3735(2) 0.09696(18) 0.72047(14) 0.0206(4) Uani 1 1 d . . . . .
C34 C 0.5914(2) 0.40019(19) 0.72108(13) 0.0213(4) Uani 1 1 d . . . . .
C28 C 0.4946(2) 0.35394(18) 0.85849(13) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.9304(3) 0.3384(2) 0.50844(15) 0.0286(5) Uani 1 1 d . . . . .
H26A H 0.891786 0.403686 0.493038 0.043 Uiso 1 1 calc R U . . .
H26B H 1.035729 0.350164 0.503433 0.043 Uiso 1 1 calc R U . . .
H26C H 0.910061 0.335351 0.564727 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4565(3) 0.17214(19) 0.37458(14) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.402577 0.165142 0.324544 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4397(2) 0.04380(19) 0.78200(13) 0.0213(4) Uani 1 1 d . . . . .
C39 C 0.9594(2) 0.44564(19) 0.79020(14) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.8205(3) 0.0064(2) 0.85908(14) 0.0248(5) Uani 1 1 d . . . . .
C18 C 0.6154(2) 0.19920(18) 0.52039(13) 0.0185(4) Uani 1 1 d . . . . .
C35 C 0.5769(3) 0.5111(2) 0.69233(14) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.6555(2) 0.00110(19) 0.84998(13) 0.0218(4) Uani 1 1 d . . . . .
C29 C 0.3673(3) 0.4000(2) 0.86839(15) 0.0261(5) Uani 1 1 d . . . . .
H29 H 0.327579 0.429255 0.825624 0.031 Uiso 1 1 calc R U . . .
C40 C 1.0733(3) 0.5090(2) 0.75666(15) 0.0253(5) Uani 1 1 d . . . . .
H40 H 1.095842 0.481331 0.702460 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2621(2) 0.21076(19) 0.60862(14) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.224404 0.250862 0.571395 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2509(2) 0.1487(2) 0.73599(15) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.206234 0.146862 0.785659 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5507(3) 0.3107(2) 0.92187(14) 0.0251(5) Uani 1 1 d . . . . .
H33 H 0.636101 0.277221 0.915499 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9065(3) 0.1177(2) 0.47913(15) 0.0267(5) Uani 1 1 d . . . . .
H25A H 0.876919 0.114837 0.534067 0.040 Uiso 1 1 calc R U . . .
H25B H 1.012476 0.125958 0.478835 0.040 Uiso 1 1 calc R U . . .
H25C H 0.861000 0.045032 0.441628 0.040 Uiso 1 1 calc R U . . .
C44 C 0.9298(3) 0.4872(2) 0.87017(15) 0.0302(5) Uani 1 1 d . . . . .
H44 H 0.853722 0.444274 0.894018 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3517(3) -0.0196(2) 0.82949(14) 0.0263(5) Uani 1 1 d . . . . .
H5 H 0.249004 -0.028445 0.822337 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4827(3) 0.3163(2) 0.99400(15) 0.0308(5) Uani 1 1 d . . . . .
H32 H 0.523364 0.289265 1.037590 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8775(3) -0.0410(2) 0.77671(15) 0.0299(5) Uani 1 1 d . . . . .
H21A H 0.828542 -0.122280 0.756045 0.045 Uiso 1 1 calc R U . . .
H21B H 0.982473 -0.038444 0.783490 0.045 Uiso 1 1 calc R U . . .
H21C H 0.857669 0.007360 0.738100 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5609(3) -0.0604(2) 0.89539(15) 0.0290(5) Uani 1 1 d . . . . .
H3 H 0.600418 -0.097518 0.933911 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1942(2) 0.2025(2) 0.67982(15) 0.0262(5) Uani 1 1 d . . . . .
H9 H 0.108091 0.234072 0.689901 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4123(3) -0.0694(2) 0.88647(15) 0.0326(6) Uani 1 1 d . . . . .
H4 H 0.351582 -0.110052 0.919717 0.039 Uiso 1 1 calc R U . . .
C41 C 1.1532(3) 0.6119(2) 0.80230(16) 0.0307(5) Uani 1 1 d . . . . .
H41 H 1.230108 0.654838 0.779073 0.037 Uiso 1 1 calc R U . . .
C38 C 0.5895(4) 0.6117(2) 0.76650(16) 0.0400(7) Uani 1 1 d . . . . .
H38A H 0.574019 0.683261 0.749045 0.060 Uiso 1 1 calc R U . . .
H38B H 0.686517 0.624868 0.794076 0.060 Uiso 1 1 calc R U . . .
H38C H 0.515918 0.591336 0.803880 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3556(3) 0.3614(2) 1.00249(16) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.307657 0.363463 1.051469 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8598(3) -0.0709(2) 0.91698(17) 0.0369(6) Uani 1 1 d . . . . .
H22A H 0.830371 -0.041043 0.971365 0.055 Uiso 1 1 calc R U . . .
H22B H 0.964943 -0.069024 0.919327 0.055 Uiso 1 1 calc R U . . .
H22C H 0.808994 -0.151770 0.897140 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4307(3) 0.4953(2) 0.64553(17) 0.0351(6) Uani 1 1 d . . . . .
H37A H 0.352510 0.474515 0.680145 0.053 Uiso 1 1 calc R U . . .
H37B H 0.425008 0.432601 0.597154 0.053 Uiso 1 1 calc R U . . .
H37C H 0.420473 0.568757 0.629102 0.053 Uiso 1 1 calc R U . . .
C43 C 1.0101(3) 0.5903(2) 0.91504(17) 0.0380(6) Uani 1 1 d . . . . .
H43 H 0.988190 0.618388 0.969304 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6981(3) 0.5390(3) 0.63635(19) 0.0415(7) Uani 1 1 d . . . . .
H36A H 0.688149 0.610957 0.617779 0.062 Uiso 1 1 calc R U . . .
H36B H 0.690720 0.473844 0.589369 0.062 Uiso 1 1 calc R U . . .
H36C H 0.792832 0.550011 0.666128 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2981(3) 0.4034(2) 0.93994(16) 0.0336(6) Uani 1 1 d . . . . .
H30 H 0.211102 0.434673 0.946033 0.040 Uiso 1 1 calc R U . . .
C24 C 0.9130(3) 0.2255(3) 0.36783(15) 0.0361(6) Uani 1 1 d . . . . .
H24A H 0.870769 0.152109 0.330165 0.054 Uiso 1 1 calc R U . . .
H24B H 1.019228 0.234388 0.370890 0.054 Uiso 1 1 calc R U . . .
H24C H 0.884149 0.291792 0.348442 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8994(3) 0.1330(2) 0.89337(16) 0.0295(5) Uani 1 1 d . . . . .
H20A H 0.884951 0.182402 0.854548 0.044 Uiso 1 1 calc R U . . .
H20B H 1.003523 0.133557 0.902542 0.044 Uiso 1 1 calc R U . . .
H20C H 0.859936 0.163463 0.944861 0.044 Uiso 1 1 calc R U . . .
C42 C 1.1222(3) 0.6529(2) 0.88137(17) 0.0363(6) Uani 1 1 d . . . . .
H42 H 1.177573 0.723591 0.912406 0.044 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 O1 1.9367(14) . ?
W1 O2 1.9125(15) . ?
W1 N1 1.7576(19) . ?
W1 C27 2.034(2) . ?
W1 C34 2.030(2) . ?
O1 C1 1.361(2) . ?
O2 C18 1.364(2) . ?
N1 C39 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(3) . ?
C12 C7 1.397(3) . ?
C23 C17 1.540(3) . ?
C23 C26 1.534(3) . ?
C23 C25 1.534(3) . ?
C23 C24 1.533(3) . ?
C17 C16 1.390(3) . ?
C17 C18 1.413(3) . ?
C11 C13 1.480(3) . ?
C11 C10 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(3) . ?
C14 C15 1.380(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.409(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(3) . ?
C27 C34 1.317(3) . ?
C27 C28 1.463(3) . ?
C13 C18 1.406(3) . ?
C7 C6 1.484(3) . ?
C7 C8 1.397(3) . ?
C34 C35 1.510(3) . ?
C28 C29 1.392(3) . ?
C28 C33 1.395(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15 0.9500 . ?
C6 C5 1.397(3) . ?
C39 C40 1.397(3) . ?
C39 C44 1.393(3) . ?
C19 C2 1.536(3) . ?
C19 C21 1.538(3) . ?
C19 C22 1.538(3) . ?
C19 C20 1.540(3) . ?
C35 C38 1.530(3) . ?
C35 C37 1.520(3) . ?
C35 C36 1.534(3) . ?
C2 C3 1.395(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.382(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.383(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42 0.9500 . ?

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
O1 W1 C27 96.32(8) . . ?
O1 W1 C34 132.93(8) . . ?
O2 W1 O1 109.51(6) . . ?
O2 W1 C27 131.68(8) . . ?
O2 W1 C34 101.23(8) . . ?
N1 W1 O1 105.10(7) . . ?
N1 W1 O2 108.17(7) . . ?
N1 W1 C27 103.16(9) . . ?
N1 W1 C34 97.79(9) . . ?
C34 W1 C27 37.84(9) . . ?
C1 O1 W1 143.48(14) . . ?
C18 O2 W1 146.54(14) . . ?
C39 N1 W1 148.98(17) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C7 121.9(2) . . ?
C7 C12 H12 119.1 . . ?
C26 C23 C17 111.55(19) . . ?
C26 C23 C25 110.89(19) . . ?
C25 C23 C17 109.32(17) . . ?
C24 C23 C17 111.17(19) . . ?
C24 C23 C26 106.85(19) . . ?
C24 C23 C25 107.0(2) . . ?
C16 C17 C23 122.0(2) . . ?
C16 C17 C18 116.5(2) . . ?
C18 C17 C23 121.42(19) . . ?
C12 C11 C13 120.4(2) . . ?
C10 C11 C12 118.1(2) . . ?
C10 C11 C13 121.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
O1 C1 C6 120.35(19) . . ?
O1 C1 C2 117.75(19) . . ?
C6 C1 C2 121.9(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 C17 122.4(2) . . ?
C15 C16 H16 118.8 . . ?
C34 C27 W1 70.91(14) . . ?
C34 C27 C28 142.9(2) . . ?
C28 C27 W1 145.96(17) . . ?
C14 C13 C11 120.1(2) . . ?
C14 C13 C18 118.6(2) . . ?
C18 C13 C11 121.31(19) . . ?
C12 C7 C6 120.8(2) . . ?
C12 C7 C8 118.1(2) . . ?
C8 C7 C6 121.1(2) . . ?
C27 C34 W1 71.25(14) . . ?
C27 C34 C35 142.7(2) . . ?
C35 C34 W1 144.45(17) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 C33 118.8(2) . . ?
C33 C28 C27 120.2(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C1 C6 C7 121.46(19) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 120.4(2) . . ?
C40 C39 N1 120.4(2) . . ?
C44 C39 N1 120.7(2) . . ?
C44 C39 C40 118.9(2) . . ?
C2 C19 C21 110.26(19) . . ?
C2 C19 C22 111.3(2) . . ?
C2 C19 C20 110.8(2) . . ?
C21 C19 C20 110.0(2) . . ?
C22 C19 C21 106.5(2) . . ?
C22 C19 C20 107.8(2) . . ?
O2 C18 C17 117.55(19) . . ?
O2 C18 C13 120.51(19) . . ?
C13 C18 C17 121.9(2) . . ?
C34 C35 C38 108.54(19) . . ?
C34 C35 C37 110.02(19) . . ?
C34 C35 C36 109.7(2) . . ?
C38 C35 C36 109.7(2) . . ?
C37 C35 C38 110.1(2) . . ?
C37 C35 C36 108.8(2) . . ?
C1 C2 C19 122.05(19) . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 C19 121.4(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.8 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.5(2) . . ?
C43 C44 H44 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3 118.8 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.3(2) . . ?
C42 C43 H43 119.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C42 C43 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?

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 C1 C6 31.5(3) . . . . ?
W1 O1 C1 C2 -148.38(19) . . . . ?
W1 O2 C18 C17 155.94(18) . . . . ?
W1 O2 C18 C13 -24.2(4) . . . . ?
W1 N1 C39 C40 -129.4(3) . . . . ?
W1 N1 C39 C44 48.5(4) . . . . ?
W1 C27 C34 C35 -166.4(3) . . . . ?
W1 C27 C28 C29 -155.0(2) . . . . ?
W1 C27 C28 C33 22.9(4) . . . . ?
W1 C34 C35 C38 -127.1(3) . . . . ?
W1 C34 C35 C37 112.4(3) . . . . ?
W1 C34 C35 C36 -7.3(4) . . . . ?
O1 W1 N1 C39 -114.3(3) . . . . ?
O1 C1 C6 C7 4.0(3) . . . . ?
O1 C1 C6 C5 -175.0(2) . . . . ?
O1 C1 C2 C19 -5.6(3) . . . . ?
O1 C1 C2 C3 174.9(2) . . . . ?
O2 W1 N1 C39 128.8(3) . . . . ?
N1 C39 C40 C41 177.0(2) . . . . ?
N1 C39 C44 C43 -176.8(2) . . . . ?
C12 C11 C13 C14 137.9(2) . . . . ?
C12 C11 C13 C18 -43.6(3) . . . . ?
C12 C11 C10 C9 2.1(3) . . . . ?
C12 C7 C6 C1 38.3(3) . . . . ?
C12 C7 C6 C5 -142.7(2) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C23 C17 C16 C15 175.1(2) . . . . ?
C23 C17 C18 O2 6.8(3) . . . . ?
C23 C17 C18 C13 -172.99(19) . . . . ?
C17 C16 C15 C14 -0.8(3) . . . . ?
C11 C12 C7 C6 -172.20(19) . . . . ?
C11 C12 C7 C8 6.2(3) . . . . ?
C11 C13 C18 O2 -1.7(3) . . . . ?
C11 C13 C18 C17 178.16(19) . . . . ?
C11 C10 C9 C8 2.6(3) . . . . ?
C14 C13 C18 O2 176.85(19) . . . . ?
C14 C13 C18 C17 -3.3(3) . . . . ?
C1 C6 C5 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C16 C17 C18 O2 -176.29(18) . . . . ?
C16 C17 C18 C13 3.9(3) . . . . ?
C27 W1 N1 C39 -13.9(3) . . . . ?
C27 C34 C35 C38 30.4(4) . . . . ?
C27 C34 C35 C37 -90.1(4) . . . . ?
C27 C34 C35 C36 150.2(3) . . . . ?
C27 C28 C29 C30 178.3(2) . . . . ?
C27 C28 C33 C32 -179.5(2) . . . . ?
C13 C11 C10 C9 -177.5(2) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C7 C12 C11 C13 173.02(19) . . . . ?
C7 C12 C11 C10 -6.6(3) . . . . ?
C7 C6 C5 C4 179.8(2) . . . . ?
C7 C8 C9 C10 -3.0(3) . . . . ?
C34 W1 N1 C39 24.2(3) . . . . ?
C34 C27 C28 C29 32.8(4) . . . . ?
C34 C27 C28 C33 -149.3(3) . . . . ?
C28 C27 C34 W1 175.4(3) . . . . ?
C28 C27 C34 C35 9.0(6) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C28 C33 C32 C31 2.2(4) . . . . ?
C26 C23 C17 C16 120.7(2) . . . . ?
C26 C23 C17 C18 -62.6(3) . . . . ?
C15 C14 C13 C11 179.1(2) . . . . ?
C15 C14 C13 C18 0.6(3) . . . . ?
C6 C1 C2 C19 174.5(2) . . . . ?
C6 C1 C2 C3 -5.0(3) . . . . ?
C6 C7 C8 C9 177.1(2) . . . . ?
C6 C5 C4 C3 -2.2(4) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C39 C44 C43 C42 -0.8(4) . . . . ?
C19 C2 C3 C4 -178.0(2) . . . . ?
C18 C17 C16 C15 -1.8(3) . . . . ?
C2 C1 C6 C7 -176.1(2) . . . . ?
C2 C1 C6 C5 4.8(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C29 C28 C33 C32 -1.6(3) . . . . ?
C40 C39 C44 C43 1.1(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C10 C11 C13 C14 -42.5(3) . . . . ?
C10 C11 C13 C18 136.0(2) . . . . ?
C8 C7 C6 C1 -140.1(2) . . . . ?
C8 C7 C6 C5 38.9(3) . . . . ?
C33 C28 C29 C30 0.4(3) . . . . ?
C33 C32 C31 C30 -1.6(4) . . . . ?
C25 C23 C17 C16 -116.3(2) . . . . ?
C25 C23 C17 C18 60.4(3) . . . . ?
C44 C39 C40 C41 -0.9(4) . . . . ?
C44 C43 C42 C41 0.3(5) . . . . ?
C32 C31 C30 C29 0.3(4) . . . . ?
C21 C19 C2 C1 -56.9(3) . . . . ?
C21 C19 C2 C3 122.6(2) . . . . ?
C22 C19 C2 C1 -174.9(2) . . . . ?
C22 C19 C2 C3 4.6(3) . . . . ?
C24 C23 C17 C16 1.6(3) . . . . ?
C24 C23 C17 C18 178.3(2) . . . . ?
C20 C19 C2 C1 65.2(3) . . . . ?
C20 C19 C2 C3 -115.3(2) . . . . ?

_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_rinku2
_database_code_depnum_ccdc_archive 'CCDC 2278026'
loop_
_audit_author_name
_audit_author_address
'Khalil Abboud'
;University of Florida
United States of America
;

_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_publcif_datablock.id            {dc2f7970-a201-41c9-86b2-e96587650d17}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 N O2 W'
_chemical_formula_weight         743.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9026(19)
_cell_length_b                   11.1201(5)
_cell_length_c                   26.2556(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.854(3)
_cell_angle_gamma                90
_cell_volume                     6913.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      36.04

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      .

_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   0.3606
_exptl_transmission_factor_max   0.4383
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    3.375
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_process_details   
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro source 3.0'
_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            157067
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         36.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16702
_reflns_number_gt                14213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2015, Sheldrick G. M. 2015'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2015'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2015'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and   
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C).
Methyl ones were allowed to rotate around the corresponding C---C.
The complex has two disordered regions in methyl group C40 and the t-butyl group
on C36.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+16.1421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16702
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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 0.71291(2) 0.49378(2) 0.59902(2) 0.01051(2) Uani 1 1 d . . . . .
O1 O 0.65340(5) 0.38760(10) 0.61308(4) 0.0133(2) Uani 1 1 d . . . . .
O2 O 0.78176(5) 0.46177(11) 0.64572(4) 0.0130(2) Uani 1 1 d . . . . .
N1 N 0.72960(6) 0.45120(13) 0.53949(5) 0.0161(2) Uani 1 1 d . . . . .
C1 C 0.60508(7) 0.37134(14) 0.63416(6) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.56597(7) 0.28387(14) 0.61222(6) 0.0136(3) Uani 1 1 d . . . . .
C3 C 0.51630(7) 0.27120(16) 0.63438(7) 0.0170(3) Uani 1 1 d . . . . .
H3A H 0.489423 0.215660 0.620368 0.020 Uiso 1 1 calc R U . . .
C4 C 0.50564(8) 0.33882(18) 0.67670(7) 0.0210(3) Uani 1 1 d . . . . .
H4A H 0.472313 0.327597 0.690686 0.025 Uiso 1 1 calc R U . . .
C5 C 0.54487(8) 0.42274(17) 0.69782(7) 0.0198(3) Uani 1 1 d . . . . .
H5A H 0.537811 0.467609 0.726149 0.024 Uiso 1 1 calc R U . . .
C6 C 0.59500(7) 0.44071(15) 0.67699(6) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.63592(7) 0.53358(15) 0.69864(6) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.61792(8) 0.65019(16) 0.70871(7) 0.0185(3) Uani 1 1 d . . . . .
H8A H 0.579558 0.668106 0.704297 0.022 Uiso 1 1 calc R U . . .
C9 C 0.65701(8) 0.73892(16) 0.72521(7) 0.0202(3) Uani 1 1 d . . . . .
H9A H 0.644587 0.815372 0.732642 0.024 Uiso 1 1 calc R U . . .
C10 C 0.71445(8) 0.71475(16) 0.73073(7) 0.0183(3) Uani 1 1 d . . . . .
H10A H 0.740276 0.775707 0.740678 0.022 Uiso 1 1 calc R U . . .
C11 C 0.73377(7) 0.59866(15) 0.72136(6) 0.0148(3) Uani 1 1 d . . . . .
C12 C 0.69391(7) 0.50861(15) 0.70714(6) 0.0145(3) Uani 1 1 d . . . . .
H12A H 0.706164 0.430205 0.703209 0.017 Uiso 1 1 calc R U . . .
C13 C 0.79517(7) 0.57438(15) 0.72444(6) 0.0153(3) Uani 1 1 d . . . . .
C14 C 0.83250(8) 0.62303(18) 0.76492(7) 0.0220(3) Uani 1 1 d . . . . .
H14A H 0.818497 0.667344 0.790432 0.026 Uiso 1 1 calc R U . . .
C15 C 0.89007(8) 0.6056(2) 0.76720(8) 0.0264(4) Uani 1 1 d . . . . .
H15A H 0.914736 0.638600 0.794020 0.032 Uiso 1 1 calc R U . . .
C16 C 0.91086(8) 0.53885(19) 0.72945(7) 0.0224(3) Uani 1 1 d . . . . .
H16A H 0.949678 0.527687 0.731663 0.027 Uiso 1 1 calc R U . . .
C17 C 0.87579(7) 0.48738(14) 0.68799(6) 0.0142(3) Uani 1 1 d . . . . .
C18 C 0.81705(7) 0.50824(14) 0.68579(6) 0.0137(2) Uani 1 1 d . . . . .
C19 C 0.57891(7) 0.20334(14) 0.56782(6) 0.0150(3) Uani 1 1 d . . . . .
C20 C 0.53110(8) 0.11298(17) 0.55170(8) 0.0212(3) Uani 1 1 d . . . . .
H20A H 0.540613 0.064293 0.523935 0.032 Uiso 1 1 calc R U . . .
H20B H 0.526143 0.062459 0.580395 0.032 Uiso 1 1 calc R U . . .
H20C H 0.496674 0.155748 0.540706 0.032 Uiso 1 1 calc R U . . .
C21 C 0.58669(9) 0.27811(17) 0.51995(7) 0.0227(3) Uani 1 1 d . . . . .
H21A H 0.594708 0.225445 0.492892 0.034 Uiso 1 1 calc R U . . .
H21B H 0.552711 0.322306 0.508825 0.034 Uiso 1 1 calc R U . . .
H21C H 0.617500 0.333208 0.528277 0.034 Uiso 1 1 calc R U . . .
C22 C 0.63267(8) 0.12938(16) 0.58527(8) 0.0214(3) Uani 1 1 d . . . . .
H22A H 0.640814 0.078952 0.557532 0.032 Uiso 1 1 calc R U . . .
H22B H 0.663822 0.182863 0.595003 0.032 Uiso 1 1 calc R U . . .
H22C H 0.626837 0.080259 0.614153 0.032 Uiso 1 1 calc R U . . .
C23 C 0.90080(7) 0.41421(15) 0.64671(7) 0.0166(3) Uani 1 1 d . . . . .
C24 C 0.87498(9) 0.28697(16) 0.64148(8) 0.0230(3) Uani 1 1 d . . . . .
H24A H 0.834719 0.292953 0.632982 0.034 Uiso 1 1 calc R U . . .
H24B H 0.890233 0.244087 0.614782 0.034 Uiso 1 1 calc R U . . .
H24C H 0.883914 0.244665 0.673431 0.034 Uiso 1 1 calc R U . . .
C25 C 0.88986(8) 0.47922(16) 0.59458(7) 0.0195(3) Uani 1 1 d . . . . .
H25A H 0.849975 0.490417 0.585111 0.029 Uiso 1 1 calc R U . . .
H25B H 0.908311 0.556088 0.597229 0.029 Uiso 1 1 calc R U . . .
H25C H 0.904481 0.431710 0.568857 0.029 Uiso 1 1 calc R U . . .
C26 C 0.96487(8) 0.3983(2) 0.66024(8) 0.0262(4) Uani 1 1 d . . . . .
H26A H 0.972961 0.357838 0.692712 0.039 Uiso 1 1 calc R U . . .
H26B H 0.978954 0.351374 0.634058 0.039 Uiso 1 1 calc R U . . .
H26C H 0.982784 0.475752 0.662430 0.039 Uiso 1 1 calc R U . . .
C27 C 0.71986(7) 0.67857(14) 0.60297(6) 0.0148(3) Uani 1 1 d . . . . .
C28 C 0.75663(7) 0.78162(14) 0.61641(6) 0.0149(3) Uani 1 1 d . . . . .
C29 C 0.81450(8) 0.77114(16) 0.61421(7) 0.0205(3) Uani 1 1 d . . . . .
H29A H 0.828938 0.699201 0.603483 0.025 Uiso 1 1 calc R U . . .
C30 C 0.85073(9) 0.86713(19) 0.62787(9) 0.0288(4) Uani 1 1 d . . . . .
H30A H 0.888976 0.860099 0.625120 0.035 Uiso 1 1 calc R U . . .
C31 C 0.82979(10) 0.97387(18) 0.64570(8) 0.0288(4) Uani 1 1 d . . . . .
H31A H 0.854173 1.037213 0.655904 0.035 Uiso 1 1 calc R U . . .
C32 C 0.77250(10) 0.98524(16) 0.64816(7) 0.0254(4) Uani 1 1 d . . . . .
H32A H 0.758438 1.056561 0.659882 0.030 Uiso 1 1 calc R U . . .
C33 C 0.73600(8) 0.89079(15) 0.63323(7) 0.0191(3) Uani 1 1 d . . . . .
H33A H 0.697517 0.899872 0.634364 0.023 Uiso 1 1 calc R U . . .
C34 C 0.66870(7) 0.64895(15) 0.58041(7) 0.0165(3) Uani 1 1 d . . . . .
C35 C 0.61807(8) 0.70492(16) 0.54864(7) 0.0210(3) Uani 1 1 d . . . . .
C36 C 0.59066(18) 0.6123(3) 0.50867(16) 0.0275(8) Uiso 0.65 1 d . . P A 1
H36A H 0.558408 0.647948 0.488438 0.041 Uiso 0.65 1 calc R U P A 1
H36B H 0.617617 0.588719 0.486611 0.041 Uiso 0.65 1 calc R U P A 1
H36C H 0.578964 0.542865 0.526217 0.041 Uiso 0.65 1 calc R U P A 1
C37 C 0.6387(2) 0.8112(5) 0.5178(2) 0.0247(11) Uiso 0.65 1 d . . P A 1
H37A H 0.606949 0.847915 0.497277 0.037 Uiso 0.65 1 calc R U P A 1
H37B H 0.657367 0.869480 0.541155 0.037 Uiso 0.65 1 calc R U P A 1
H37C H 0.664629 0.781819 0.495758 0.037 Uiso 0.65 1 calc R U P A 1
C38 C 0.5797(2) 0.7665(4) 0.58406(17) 0.0290(10) Uiso 0.65 1 d . . P A 1
H38A H 0.547645 0.801788 0.563407 0.043 Uiso 0.65 1 calc R U P A 1
H38B H 0.567049 0.707774 0.606728 0.043 Uiso 0.65 1 calc R U P A 1
H38C H 0.600687 0.828083 0.603959 0.043 Uiso 0.65 1 calc R U P A 1
C36' C 0.5824(3) 0.6075(5) 0.5195(2) 0.0182(11) Uiso 0.35 1 d . . P A 2
H36D H 0.603484 0.570240 0.495190 0.027 Uiso 0.35 1 calc R U P A 2
H36E H 0.572609 0.548088 0.543327 0.027 Uiso 0.35 1 calc R U P A 2
H36F H 0.548595 0.642541 0.501665 0.027 Uiso 0.35 1 calc R U P A 2
C37' C 0.6410(4) 0.7977(9) 0.5121(4) 0.024(2) Uiso 0.35 1 d . . P A 2
H37D H 0.668386 0.759459 0.493917 0.037 Uiso 0.35 1 calc R U P A 2
H37E H 0.610400 0.827436 0.487927 0.037 Uiso 0.35 1 calc R U P A 2
H37F H 0.658510 0.863504 0.531981 0.037 Uiso 0.35 1 calc R U P A 2
C38' C 0.5747(3) 0.7422(7) 0.5815(3) 0.0208(13) Uiso 0.35 1 d . . P A 2
H38D H 0.543061 0.777442 0.560266 0.031 Uiso 0.35 1 calc R U P A 2
H38E H 0.562432 0.673056 0.598805 0.031 Uiso 0.35 1 calc R U P A 2
H38F H 0.590885 0.799991 0.606386 0.031 Uiso 0.35 1 calc R U P A 2
C39 C 0.73747(16) 0.4489(3) 0.48601(13) 0.0240(7) Uiso 0.7 1 d . . P B 1
H39A H 0.753573 0.373172 0.478182 0.036 Uiso 0.7 1 calc R U P B 1
H39B H 0.701652 0.459182 0.464979 0.036 Uiso 0.7 1 calc R U P B 1
H39C H 0.762409 0.512887 0.479271 0.036 Uiso 0.7 1 calc R U P B 1
C39' C 0.7434(3) 0.4231(7) 0.4893(3) 0.0154(12) Uiso 0.3 1 d . . P B 2
H39D H 0.738895 0.493657 0.468059 0.023 Uiso 0.3 1 calc R U P B 2
H39E H 0.718654 0.360948 0.474066 0.023 Uiso 0.3 1 calc R U P B 2
H39F H 0.781790 0.395831 0.492155 0.023 Uiso 0.3 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 1.7310(14) . ?
W1 O1 1.9228(11) . ?
W1 O2 1.9463(11) . ?
W1 C34 2.0473(17) . ?
W1 C27 2.0630(16) . ?
O1 C1 1.3594(19) . ?
O2 C18 1.3575(19) . ?
N1 C39' 1.436(7) . ?
N1 C39 1.442(4) . ?
C1 C6 1.411(2) . ?
C1 C2 1.416(2) . ?
C2 C3 1.399(2) . ?
C2 C19 1.535(2) . ?
C3 C4 1.394(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.398(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.481(2) . ?
C7 C12 1.401(2) . ?
C7 C8 1.403(2) . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.404(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.397(2) . ?
C11 C13 1.484(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.400(2) . ?
C13 C18 1.410(2) . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.402(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.416(2) . ?
C17 C23 1.540(2) . ?
C19 C20 1.537(2) . ?
C19 C21 1.539(2) . ?
C19 C22 1.542(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.534(3) . ?
C23 C25 1.538(2) . ?
C23 C24 1.542(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C34 1.325(2) . ?
C27 C28 1.458(2) . ?
C28 C29 1.397(3) . ?
C28 C33 1.404(2) . ?
C29 C30 1.390(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.385(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.387(3) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.507(2) . ?
C35 C38' 1.493(7) . ?
C35 C36' 1.519(6) . ?
C35 C36 1.550(4) . ?
C35 C37 1.551(6) . ?
C35 C38 1.552(5) . ?
C35 C37' 1.559(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 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
N1 W1 O1 105.86(6) . . ?
N1 W1 O2 103.85(6) . . ?
O1 W1 O2 110.53(5) . . ?
N1 W1 C34 100.97(7) . . ?
O1 W1 C34 101.08(6) . . ?
O2 W1 C34 131.99(6) . . ?
N1 W1 C27 106.92(7) . . ?
O1 W1 C27 131.19(6) . . ?
O2 W1 C27 95.46(6) . . ?
C34 W1 C27 37.62(6) . . ?
C1 O1 W1 148.42(10) . . ?
C18 O2 W1 143.24(10) . . ?
C39' N1 W1 176.7(3) . . ?
C39 N1 W1 163.88(19) . . ?
O1 C1 C6 119.91(14) . . ?
O1 C1 C2 118.44(14) . . ?
C6 C1 C2 121.65(15) . . ?
C3 C2 C1 116.79(15) . . ?
C3 C2 C19 121.86(14) . . ?
C1 C2 C19 121.30(14) . . ?
C4 C3 C2 122.36(16) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C5 C4 C3 119.71(16) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.64(16) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 118.84(15) . . ?
C5 C6 C7 120.39(15) . . ?
C1 C6 C7 120.74(14) . . ?
C12 C7 C8 118.39(15) . . ?
C12 C7 C6 120.65(15) . . ?
C8 C7 C6 120.88(15) . . ?
C9 C8 C7 120.37(16) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.65(16) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C9 C10 C11 120.30(16) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 118.50(16) . . ?
C12 C11 C13 121.16(15) . . ?
C10 C11 C13 120.29(15) . . ?
C11 C12 C7 121.60(15) . . ?
C11 C12 H12A 119.2 . . ?
C7 C12 H12A 119.2 . . ?
C14 C13 C18 119.15(16) . . ?
C14 C13 C11 119.62(15) . . ?
C18 C13 C11 121.14(14) . . ?
C15 C14 C13 120.40(17) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.79(17) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 122.67(17) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C16 C17 C18 116.69(15) . . ?
C16 C17 C23 120.91(15) . . ?
C18 C17 C23 122.40(14) . . ?
O2 C18 C13 120.25(14) . . ?
O2 C18 C17 118.48(14) . . ?
C13 C18 C17 121.27(14) . . ?
C2 C19 C20 111.79(14) . . ?
C2 C19 C21 111.38(14) . . ?
C20 C19 C21 107.26(14) . . ?
C2 C19 C22 109.37(14) . . ?
C20 C19 C22 106.93(14) . . ?
C21 C19 C22 110.00(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 107.65(15) . . ?
C26 C23 C17 111.66(15) . . ?
C25 C23 C17 110.05(14) . . ?
C26 C23 C24 106.83(15) . . ?
C25 C23 C24 109.55(15) . . ?
C17 C23 C24 110.99(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C27 C28 142.41(16) . . ?
C34 C27 W1 70.55(10) . . ?
C28 C27 W1 146.81(12) . . ?
C29 C28 C33 118.51(16) . . ?
C29 C28 C27 119.47(15) . . ?
C33 C28 C27 121.99(16) . . ?
C30 C29 C28 120.70(18) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 119.74(18) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.34(18) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 120.62(18) . . ?
C32 C33 H33A 119.7 . . ?
C28 C33 H33A 119.7 . . ?
C27 C34 C35 140.05(16) . . ?
C27 C34 W1 71.83(10) . . ?
C35 C34 W1 146.03(13) . . ?
C38' C35 C34 111.3(3) . . ?
C38' C35 C36' 95.9(4) . . ?
C34 C35 C36' 109.7(3) . . ?
C34 C35 C36 109.5(2) . . ?
C34 C35 C37 108.4(2) . . ?
C36 C35 C37 106.7(3) . . ?
C34 C35 C38 110.3(2) . . ?
C36 C35 C38 118.0(3) . . ?
C37 C35 C38 103.5(3) . . ?
C38' C35 C37' 120.1(5) . . ?
C34 C35 C37' 106.9(4) . . ?
C36' C35 C37' 112.5(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C37' H37D 109.5 . . ?
C35 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35 C38' H38D 109.5 . . ?
C35 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C39' H39D 109.5 . . ?
N1 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
N1 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

_refine_diff_density_max         1.361
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.113


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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