# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2360874'
loop_
_audit_author_name
_audit_author_address
'Adam Veige'
;University of Florida
United States of America
;

_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_publcif_datablock.id            {1d92b213-fce9-47b7-9851-ff23a20f6835}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H60 O2 W'
_chemical_formula_weight         840.80

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.52(4)
_cell_length_b                   14.31(7)
_cell_length_c                   14.38(6)
_cell_angle_alpha                82.65(9)
_cell_angle_beta                 74.13(11)
_cell_angle_gamma                72.38(8)
_cell_volume                     1982(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.16

_exptl_crystal_description       plate
_exptl_crystal_colour            brown

_exptl_crystal_density_meas      .

_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             864

_exptl_transmission_factor_min   0.3812
_exptl_transmission_factor_max   0.4311

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.951
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'

_diffrn_ambient_temperature      100(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            63875
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9787
_reflns_number_gt                8603
_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, 2019)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2019)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXL2015, Sheldrick G. M. 2019'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2019'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2019'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2019'

_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 asymmetric unit contains the entire W-complex and crystallizes in the triclinic space group P-1.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²] 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         9787
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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 0.75253(2) 0.75766(2) 0.70971(2) 0.01463(3) Uani 1 1 d . . . . .
O1 O 0.68018(17) 0.75095(14) 0.59637(12) 0.0190(4) Uani 1 1 d . . . . .
O2 O 0.78557(17) 0.79348(14) 0.82914(12) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.7092(2) 0.7896(2) 0.50447(18) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.7133(2) 0.7349(2) 0.42658(19) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.7485(2) 0.7747(2) 0.33191(19) 0.0201(6) Uani 1 1 d . . . . .
H3 H 0.7565 0.7375 0.2793 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7721(3) 0.8666(2) 0.31222(19) 0.0222(6) Uani 1 1 d . . . . .
H4 H 0.7963 0.8912 0.2472 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7599(3) 0.9219(2) 0.38861(19) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.7718 0.9859 0.3754 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7302(2) 0.8849(2) 0.48483(18) 0.0174(5) Uani 1 1 d . . . . .
C7 C 0.7175(2) 0.9499(2) 0.56213(18) 0.0180(5) Uani 1 1 d . . . . .
C8 C 0.6303(3) 1.0460(2) 0.56494(19) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.5773 1.0692 0.5185 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6211(3) 1.1076(2) 0.6357(2) 0.0215(6) Uani 1 1 d . . . . .
H9 H 0.5639 1.1733 0.6358 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6947(3) 1.0740(2) 0.70638(19) 0.0197(6) Uani 1 1 d . . . . .
H10 H 0.6868 1.1169 0.7542 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7803(2) 0.9776(2) 0.70769(18) 0.0167(5) Uani 1 1 d . . . . .
C12 C 0.7964(2) 0.9165(2) 0.63251(18) 0.0170(5) Uani 1 1 d . . . . .
C13 C 0.8570(2) 0.9424(2) 0.78545(18) 0.0165(5) Uani 1 1 d . . . . .
C14 C 0.9296(2) 1.0030(2) 0.80346(19) 0.0203(6) Uani 1 1 d . . . . .
H14 H 0.9280 1.0635 0.7671 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0038(3) 0.9757(2) 0.87378(19) 0.0213(6) Uani 1 1 d . . . . .
H15 H 1.0548 1.0163 0.8842 0.026 Uiso 1 1 calc R U . . .
C16 C 1.0030(2) 0.8881(2) 0.92900(19) 0.0202(6) Uani 1 1 d . . . . .
H16 H 1.0539 0.8704 0.9770 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9304(2) 0.8254(2) 0.91671(18) 0.0185(6) Uani 1 1 d . . . . .
C18 C 0.8575(2) 0.8528(2) 0.84154(18) 0.0166(5) Uani 1 1 d . . . . .
C19 C 0.6821(2) 0.6348(2) 0.44606(19) 0.0190(5) Uani 1 1 d . . . . .
C20 C 0.6894(3) 0.5900(2) 0.3515(2) 0.0257(6) Uani 1 1 d . . . . .
H20A H 0.6230 0.6351 0.3184 0.039 Uiso 1 1 calc R U . . .
H20B H 0.6673 0.5271 0.3672 0.039 Uiso 1 1 calc R U . . .
H20C H 0.7825 0.5795 0.3092 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7895(3) 0.5614(2) 0.4948(2) 0.0227(6) Uani 1 1 d . . . . .
H21A H 0.8818 0.5530 0.4516 0.034 Uiso 1 1 calc R U . . .
H21B H 0.7689 0.4979 0.5077 0.034 Uiso 1 1 calc R U . . .
H21C H 0.7859 0.5868 0.5558 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5355(3) 0.6451(2) 0.5123(2) 0.0253(6) Uani 1 1 d . . . . .
H22A H 0.4673 0.6886 0.4797 0.038 Uiso 1 1 calc R U . . .
H22B H 0.5276 0.6729 0.5732 0.038 Uiso 1 1 calc R U . . .
H22C H 0.5189 0.5803 0.5259 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9330(2) 0.7287(2) 0.97936(19) 0.0209(6) Uani 1 1 d . . . . .
C24 C 1.0125(3) 0.6412(2) 0.9141(2) 0.0272(6) Uani 1 1 d . . . . .
H24A H 0.9670 0.6442 0.8623 0.041 Uiso 1 1 calc R U . . .
H24B H 1.0137 0.5796 0.9530 0.041 Uiso 1 1 calc R U . . .
H24C H 1.1072 0.6442 0.8858 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7860(3) 0.7211(2) 1.0292(2) 0.0288(7) Uani 1 1 d . . . . .
H25A H 0.7386 0.7191 0.9799 0.043 Uiso 1 1 calc R U . . .
H25B H 0.7348 0.7782 1.0683 0.043 Uiso 1 1 calc R U . . .
H25C H 0.7916 0.6610 1.0710 0.043 Uiso 1 1 calc R U . . .
C26 C 1.0071(3) 0.7198(2) 1.0602(2) 0.0260(6) Uani 1 1 d . . . . .
H26A H 1.1033 0.7190 1.0314 0.039 Uiso 1 1 calc R U . . .
H26B H 1.0039 0.6588 1.0993 0.039 Uiso 1 1 calc R U . . .
H26C H 0.9613 0.7759 1.1015 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8900(2) 0.8148(2) 0.63012(18) 0.0162(5) Uani 1 1 d . . . . .
C28 C 1.0438(3) 0.7820(2) 0.58229(19) 0.0204(6) Uani 1 1 d . . . . .
C29 C 1.1025(3) 0.6783(3) 0.6199(3) 0.0484(10) Uani 1 1 d . . . . .
H29A H 1.0538 0.6351 0.6063 0.073 Uiso 1 1 calc R U . . .
H29B H 1.0910 0.6777 0.6899 0.073 Uiso 1 1 calc R U . . .
H29C H 1.2007 0.6550 0.5878 0.073 Uiso 1 1 calc R U . . .
C30 C 1.0662(3) 0.7844(4) 0.4717(2) 0.0510(11) Uani 1 1 d . . . . .
H30A H 1.1649 0.7605 0.4413 0.077 Uiso 1 1 calc R U . . .
H30B H 1.0303 0.8519 0.4477 0.077 Uiso 1 1 calc R U . . .
H30C H 1.0178 0.7423 0.4558 0.077 Uiso 1 1 calc R U . . .
C31 C 1.1196(3) 0.8478(3) 0.6057(3) 0.0389(9) Uani 1 1 d . . . . .
H31A H 1.2180 0.8243 0.5743 0.058 Uiso 1 1 calc R U . . .
H31B H 1.1070 0.8462 0.6760 0.058 Uiso 1 1 calc R U . . .
H31C H 1.0827 0.9153 0.5820 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7531(3) 0.6176(2) 0.76828(18) 0.0180(5) Uani 1 1 d . . . . .
C33 C 0.8642(3) 0.5218(2) 0.7739(2) 0.0214(6) Uani 1 1 d . . . . .
H33A H 0.8549 0.5005 0.8431 0.026 Uiso 1 1 calc R U . . .
H33B H 0.9544 0.5359 0.7497 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8692(3) 0.4339(2) 0.7195(2) 0.0226(6) Uani 1 1 d . . . . .
H34A H 0.8747 0.4556 0.6507 0.027 Uiso 1 1 calc R U . . .
H34B H 0.9557 0.3821 0.7219 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7495(3) 0.3871(2) 0.7555(2) 0.0246(6) Uani 1 1 d . . . . .
H35A H 0.7396 0.3685 0.8253 0.030 Uiso 1 1 calc R U . . .
H35B H 0.7732 0.3261 0.7211 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6092(3) 0.4538(2) 0.7410(2) 0.0287(7) Uani 1 1 d . . . . .
H36A H 0.6263 0.5066 0.6918 0.034 Uiso 1 1 calc R U . . .
H36B H 0.5653 0.4143 0.7149 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5075(3) 0.5013(2) 0.8327(2) 0.0266(6) Uani 1 1 d . . . . .
H37A H 0.4754 0.4496 0.8770 0.032 Uiso 1 1 calc R U . . .
H37B H 0.4262 0.5482 0.8145 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5696(3) 0.5559(2) 0.8871(2) 0.0226(6) Uani 1 1 d . . . . .
H38A H 0.4991 0.5837 0.9455 0.027 Uiso 1 1 calc R U . . .
H38B H 0.6479 0.5085 0.9085 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6193(3) 0.6382(2) 0.82446(19) 0.0188(5) Uani 1 1 d . . . . .
C40 C 0.5161(2) 0.7393(2) 0.82620(18) 0.0175(5) Uani 1 1 d . . . . .
C41 C 0.3740(2) 0.7537(2) 0.89777(19) 0.0213(6) Uani 1 1 d . . . . .
H41A H 0.3444 0.6935 0.9024 0.026 Uiso 1 1 calc R U . . .
H41B H 0.3062 0.8085 0.8729 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3753(3) 0.7764(2) 0.99999(19) 0.0245(6) Uani 1 1 d . . . . .
H42A H 0.2799 0.7910 1.0411 0.029 Uiso 1 1 calc R U . . .
H42B H 0.4308 0.7168 1.0288 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4327(3) 0.8620(2) 1.00279(19) 0.0220(6) Uani 1 1 d . . . . .
H43A H 0.5317 0.8436 0.9688 0.026 Uiso 1 1 calc R U . . .
H43B H 0.4261 0.8713 1.0712 0.026 Uiso 1 1 calc R U . . .
C44 C 0.3614(3) 0.9609(2) 0.95749(19) 0.0225(6) Uani 1 1 d . . . . .
H44A H 0.2692 0.9592 0.9543 0.027 Uiso 1 1 calc R U . . .
H44B H 0.3478 1.0137 1.0004 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4415(3) 0.9861(2) 0.85544(19) 0.0216(6) Uani 1 1 d . . . . .
H45A H 0.5361 0.9817 0.8583 0.026 Uiso 1 1 calc R U . . .
H45B H 0.3977 1.0553 0.8378 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4517(2) 0.9224(2) 0.77357(19) 0.0190(6) Uani 1 1 d . . . . .
H46A H 0.3584 0.9178 0.7771 0.023 Uiso 1 1 calc R U . . .
H46B H 0.4832 0.9561 0.7107 0.023 Uiso 1 1 calc R U . . .
C47 C 0.5463(2) 0.8208(2) 0.77533(18) 0.0165(5) Uani 1 1 d . . . . .


_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 1.908(6) . ?
W1 O2 1.998(7) . ?
W1 O1 2.002(7) . ?
W1 C32 2.071(9) . ?
W1 C47 2.080(7) . ?
W1 C12 2.514(10) . ?
O1 C1 1.356(6) . ?
O2 C18 1.351(5) . ?
C1 C6 1.428(7) . ?
C1 C2 1.431(6) . ?
C2 C3 1.403(6) . ?
C2 C19 1.539(8) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.492(6) . ?
C7 C8 1.401(7) . ?
C7 C12 1.426(6) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(6) . ?
C11 C13 1.502(6) . ?
C12 C27 1.488(7) . ?
C13 C14 1.404(5) . ?
C13 C18 1.425(7) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.440(6) . ?
C17 C23 1.549(7) . ?
C19 C21 1.548(5) . ?
C19 C20 1.549(7) . ?
C19 C22 1.550(6) . ?
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 C26 1.540(6) . ?
C23 C24 1.545(7) . ?
C23 C25 1.547(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.524(6) . ?
C28 C29 1.516(7) . ?
C28 C31 1.523(6) . ?
C28 C30 1.540(8) . ?
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 C39 1.381(6) . ?
C32 C33 1.518(6) . ?
C33 C34 1.545(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.539(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.548(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.537(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.548(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.522(7) . ?
C40 C47 1.370(6) . ?
C40 C41 1.536(6) . ?
C41 C42 1.550(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.543(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.538(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.541(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.494(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 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 90.9(3) . . ?
C27 W1 O1 91.6(3) . . ?
O2 W1 O1 166.00(10) . . ?
C27 W1 C32 134.25(16) . . ?
O2 W1 C32 91.3(3) . . ?
O1 W1 C32 96.8(2) . . ?
C27 W1 C47 130.9(3) . . ?
O2 W1 C47 84.2(2) . . ?
O1 W1 C47 83.8(3) . . ?
C32 W1 C47 94.7(2) . . ?
C27 W1 C12 36.16(12) . . ?
O2 W1 C12 87.0(3) . . ?
O1 W1 C12 86.9(2) . . ?
C32 W1 C12 170.10(10) . . ?
C47 W1 C12 94.8(2) . . ?
C1 O1 W1 130.7(3) . . ?
C18 O2 W1 131.28(17) . . ?
O1 C1 C6 121.2(3) . . ?
O1 C1 C2 118.9(4) . . ?
C6 C1 C2 119.8(3) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C19 121.1(3) . . ?
C1 C2 C19 121.0(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C7 117.4(4) . . ?
C1 C6 C7 123.3(3) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C6 120.2(3) . . ?
C12 C7 C6 120.8(3) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 C13 119.9(3) . . ?
C12 C11 C13 121.5(3) . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 C27 119.9(3) . . ?
C7 C12 C27 119.6(3) . . ?
C11 C12 W1 107.8(3) . . ?
C7 C12 W1 107.6(2) . . ?
C27 C12 W1 49.2(3) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 C11 117.1(3) . . ?
C18 C13 C11 123.5(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 117.3(3) . . ?
C16 C17 C23 120.9(3) . . ?
C18 C17 C23 121.7(3) . . ?
O2 C18 C13 121.6(3) . . ?
O2 C18 C17 118.1(3) . . ?
C13 C18 C17 120.2(3) . . ?
C2 C19 C21 109.7(3) . . ?
C2 C19 C20 112.1(3) . . ?
C21 C19 C20 107.4(3) . . ?
C2 C19 C22 110.7(3) . . ?
C21 C19 C22 109.6(3) . . ?
C20 C19 C22 107.4(3) . . ?
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 C24 107.4(3) . . ?
C26 C23 C25 106.8(3) . . ?
C24 C23 C25 109.8(3) . . ?
C26 C23 C17 112.2(3) . . ?
C24 C23 C17 108.8(4) . . ?
C25 C23 C17 111.7(2) . . ?
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 . . ?
C12 C27 C28 127.4(3) . . ?
C12 C27 W1 94.7(3) . . ?
C28 C27 W1 137.8(3) . . ?
C29 C28 C31 108.4(4) . . ?
C29 C28 C27 108.4(3) . . ?
C31 C28 C27 111.7(3) . . ?
C29 C28 C30 109.9(3) . . ?
C31 C28 C30 108.8(3) . . ?
C27 C28 C30 109.6(3) . . ?
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 . . ?
C39 C32 C33 125.1(3) . . ?
C39 C32 W1 98.8(2) . . ?
C33 C32 W1 134.7(3) . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 H33A 107.6 . . ?
C34 C33 H33A 107.6 . . ?
C32 C33 H33B 107.6 . . ?
C34 C33 H33B 107.6 . . ?
H33A C33 H33B 107.0 . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 H34A 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C34 C35 C36 114.6(4) . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 115.2(3) . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 113.6(3) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 112.3(4) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C32 C39 C38 119.1(3) . . ?
C32 C39 C40 123.6(3) . . ?
C38 C39 C40 117.3(3) . . ?
C47 C40 C39 124.1(3) . . ?
C47 C40 C41 117.5(3) . . ?
C39 C40 C41 118.1(3) . . ?
C40 C41 C42 112.2(3) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 115.1(2) . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 115.7(4) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C43 114.1(3) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 116.8(4) . . ?
C44 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
C44 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C47 C46 C45 115.1(3) . . ?
C47 C46 H46A 108.5 . . ?
C45 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C40 C47 C46 127.4(3) . . ?
C40 C47 W1 98.7(3) . . ?
C46 C47 W1 133.8(2) . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.105



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_hurst6
_database_code_depnum_ccdc_archive 'CCDC 2360876'
loop_
_audit_author_name
_audit_author_address
'Adam Veige'
;University of Florida
United States of America
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H56 O3 W'
_chemical_formula_weight         804.72
_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'
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_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.8411(3)
_cell_length_b                   16.8936(5)
_cell_length_c                   20.2912(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.7480(10)
_cell_angle_gamma                90
_cell_volume                     3662.58(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.2619
_cell_measurement_theta_min      1.5981
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.130
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            102801
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 Venture with PHOTON III'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_reflns_number_gt                12098
_reflns_number_total             13260
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL2015 (Sheldrick G. M., 2019)'
_computing_structure_solution    'SHELXL2015 (Sheldrick G. M., 2019)'
_refine_diff_density_max         2.979
_refine_diff_density_min         -1.572
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     464
_refine_ls_number_reflns         13260
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+5.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.53615(2) 0.59210(2) 0.76901(2) 0.01513(3) Uani d . . . 1.0 . .
O O1 0.62632(15) 0.51712(9) 0.71968(8) 0.0179(3) Uani d . . . 1.0 . .
O O2 0.51571(15) 0.63223(9) 0.85834(8) 0.0180(3) Uani d . . . 1.0 . .
C C1 0.5788(2) 0.45536(14) 0.68074(11) 0.0184(4) Uani d . . . 1.0 . .
C C2 0.6119(2) 0.44476(14) 0.61650(11) 0.0202(4) Uani d . . . 1.0 . .
C C3 0.5632(3) 0.37837(16) 0.58052(12) 0.0257(5) Uani d . . . 1.0 . .
C C4 0.4867(3) 0.32378(16) 0.60486(13) 0.0279(5) Uani d . . . 1.0 . .
C C5 0.4581(2) 0.33376(15) 0.66804(13) 0.0250(5) Uani d . . . 1.0 . .
C C6 0.5030(2) 0.39950(14) 0.70667(12) 0.0204(4) Uani d . . . 1.0 . .
C C7 0.4809(2) 0.40527(13) 0.77678(11) 0.0193(4) Uani d . . . 1.0 . .
C C8 0.5112(2) 0.33955(14) 0.81863(13) 0.0247(5) Uani d . . . 1.0 . .
C C9 0.4958(3) 0.34223(15) 0.88492(13) 0.0255(5) Uani d . . . 1.0 . .
C C11 0.4189(2) 0.47684(13) 0.87054(11) 0.0170(4) Uani d . . . 1.0 . .
C C10 0.4520(2) 0.41064(14) 0.91122(12) 0.0217(4) Uani d . . . 1.0 . .
C C12 0.4309(2) 0.47404(13) 0.80214(11) 0.0166(4) Uani d . . . 1.0 . .
C C13 0.3710(2) 0.54784(13) 0.90070(11) 0.0171(4) Uani d . . . 1.0 . .
C C14 0.2773(2) 0.53931(14) 0.94005(11) 0.0202(4) Uani d . . . 1.0 . .
C C15 0.2358(2) 0.60380(14) 0.97184(12) 0.0218(4) Uani d . . . 1.0 . .
C C16 0.2902(2) 0.67772(14) 0.96652(11) 0.0206(4) Uani d . . . 1.0 . .
C C17 0.3857(2) 0.68946(13) 0.92933(11) 0.0174(4) Uani d . . . 1.0 . .
C C18 0.4235(2) 0.62324(13) 0.89447(10) 0.0157(4) Uani d . . . 1.0 . .
C C19 0.7018(2) 0.50123(14) 0.58896(12) 0.0229(4) Uani d . . . 1.0 . .
C C20 0.7139(3) 0.48146(16) 0.51637(13) 0.0297(5) Uani d . . . 1.0 . .
C C21 0.8323(2) 0.49475(18) 0.63192(14) 0.0299(5) Uani d . . . 1.0 . .
C C22 0.6570(3) 0.58767(15) 0.58921(14) 0.0299(5) Uani d . . . 1.0 . .
C C23 0.4481(2) 0.77072(13) 0.92539(12) 0.0204(4) Uani d . . . 1.0 . .
C C24 0.4207(3) 0.80088(14) 0.85257(13) 0.0246(5) Uani d . . . 1.0 . .
C C25 0.5902(2) 0.76470(15) 0.94968(13) 0.0244(5) Uani d . . . 1.0 . .
C C26 0.3963(3) 0.83285(15) 0.96844(14) 0.0284(5) Uani d . . . 1.0 . .
C C27 0.3773(2) 0.54105(13) 0.75459(10) 0.0164(4) Uani d . . . 1.0 . .
C C28 0.2374(2) 0.54064(14) 0.72689(11) 0.0187(4) Uani d . . . 1.0 . .
C C29 0.1671(2) 0.47497(15) 0.75713(13) 0.0243(5) Uani d . . . 1.0 . .
C C30 0.2212(2) 0.52566(16) 0.65092(12) 0.0256(5) Uani d . . . 1.0 . .
C C31 0.1781(2) 0.62047(15) 0.74192(13) 0.0239(5) Uani d . . . 1.0 . .
C C32 0.4762(2) 0.67753(14) 0.69973(12) 0.0226(4) Uani d . . . 1.0 . .
C C33 0.3863(3) 0.70693(16) 0.64047(13) 0.0280(5) Uani d . P D 0.760(8) A 1
C C34 0.3812(4) 0.7983(2) 0.6355(3) 0.0367(10) Uani d . P D 0.760(8) A 1
C C35 0.4801(5) 0.8372(3) 0.6020(2) 0.0479(14) Uani d . P D 0.760(8) A 1
C C36 0.6158(4) 0.8210(3) 0.63288(19) 0.0377(10) Uani d . P D 0.760(8) A 1
C C37 0.6443(3) 0.84074(16) 0.70863(15) 0.0342(6) Uani d . P D 0.760(8) A 1
C C33B 0.3863(3) 0.70693(16) 0.64047(13) 0.0280(5) Uani d . P D 0.240(8) A 2
C C34B 0.4035(12) 0.7853(8) 0.6081(8) 0.038(3) Uiso d . P D 0.240(8) A 2
C C35B 0.5356(10) 0.7926(7) 0.5932(5) 0.028(3) Uiso d . P D 0.240(8) A 2
C C36B 0.6152(13) 0.8549(9) 0.6337(6) 0.035(3) Uiso d . P D 0.240(8) A 2
C C37B 0.6443(3) 0.84074(16) 0.70863(15) 0.0342(6) Uani d . P D 0.240(8) A 2
C C38 0.6787(3) 0.76461(17) 0.74700(16) 0.0338(6) Uani d . . . 1.0 . .
C C39 0.5823(2) 0.69947(14) 0.73585(13) 0.0226(4) Uani d . . . 1.0 . .
O O3 0.73100(16) 0.58617(12) 0.83460(9) 0.0263(4) Uani d . P D 0.673(11) B 1
C C40 0.7533(5) 0.5547(5) 0.9018(3) 0.0245(11) Uani d . P D 0.673(11) B 1
C C41 0.8894(6) 0.5676(6) 0.9276(3) 0.0436(18) Uani d . P D 0.673(11) B 1
C C42 0.9454(4) 0.5969(4) 0.8689(2) 0.0393(14) Uani d . P D 0.673(11) B 1
C C43 0.8488(3) 0.5780(3) 0.8084(2) 0.0267(10) Uani d . P D 0.673(11) B 1
O O3B 0.73100(16) 0.58617(12) 0.83460(9) 0.0263(4) Uani d . P D 0.327(11) B 2
C C40B 0.7557(12) 0.5381(8) 0.8930(6) 0.024(3) Uiso d . P D 0.327(11) B 2
C C41B 0.8927(11) 0.5495(7) 0.9198(5) 0.021(2) Uiso d . P D 0.327(11) B 2
C C42B 0.9432(8) 0.5595(6) 0.8545(5) 0.027(2) Uiso d . P D 0.327(11) B 2
C C43B 0.8481(7) 0.6138(6) 0.8144(4) 0.0195(17) Uiso d . P D 0.327(11) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 O1 . 1.9732(16) ?
W1 O2 . 1.9824(16) ?
W1 C12 . 2.448(2) ?
W1 C27 . 1.904(2) ?
W1 C32 . 2.043(2) ?
W1 C39 . 2.027(2) ?
W1 O3 . 2.3003(17) ?
W1 O3B . 2.3003(17) ?
O1 C1 . 1.357(3) ?
O2 C18 . 1.345(3) ?
C1 C2 . 1.421(3) ?
C1 C6 . 1.410(3) ?
C2 C3 . 1.393(4) ?
C2 C19 . 1.534(3) ?
C3 C4 . 1.386(4) ?
C4 C5 . 1.380(4) ?
C5 C6 . 1.399(3) ?
C6 C7 . 1.485(3) ?
C7 C8 . 1.403(3) ?
C7 C12 . 1.415(3) ?
C8 C9 . 1.384(4) ?
C9 C10 . 1.390(3) ?
C11 C10 . 1.400(3) ?
C11 C12 . 1.416(3) ?
C11 C13 . 1.480(3) ?
C12 C27 . 1.536(3) ?
C13 C14 . 1.401(3) ?
C13 C18 . 1.410(3) ?
C14 C15 . 1.380(3) ?
C15 C16 . 1.393(3) ?
C16 C17 . 1.394(3) ?
C17 C18 . 1.421(3) ?
C17 C23 . 1.539(3) ?
C19 C20 . 1.537(3) ?
C19 C21 . 1.535(4) ?
C19 C22 . 1.539(3) ?
C23 C24 . 1.543(3) ?
C23 C25 . 1.539(3) ?
C23 C26 . 1.532(3) ?
C27 C28 . 1.525(3) ?
C28 C29 . 1.532(3) ?
C28 C30 . 1.542(3) ?
C28 C31 . 1.547(3) ?
C32 C33 . 1.498(4) ?
C32 C33B . 1.498(4) ?
C32 C39 . 1.309(4) ?
C33 C34 . 1.546(4) ?
C34 C35 . 1.514(7) ?
C35 C36 . 1.524(6) ?
C36 C37 . 1.552(5) ?
C37 C38 . 1.517(4) ?
C33B C34B . 1.503(12) ?
C34B C35B . 1.517(14) ?
C35B C36B . 1.513(13) ?
C36B C37B . 1.518(12) ?
C37B C38 . 1.517(4) ?
C38 C39 . 1.508(4) ?
O3 C40 . 1.445(5) ?
O3 C43 . 1.471(4) ?
C40 C41 . 1.496(7) ?
C41 C42 . 1.508(7) ?
C42 C43 . 1.507(6) ?
O3B C40B . 1.424(11) ?
O3B C43B . 1.475(7) ?
C40B C41B . 1.505(13) ?
C41B C42B . 1.526(11) ?
C42B C43B . 1.510(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 W1 O2 . . 145.59(7) ?
O1 W1 C12 . . 84.85(7) ?
O1 W1 C32 . . 103.39(8) ?
O1 W1 C39 . . 103.57(8) ?
O1 W1 O3 . . 77.30(7) ?
O1 W1 O3B . . 77.30(7) ?
O2 W1 C12 . . 84.15(7) ?
O2 W1 C32 . . 108.42(8) ?
O2 W1 C39 . . 94.00(8) ?
O2 W1 O3 . . 73.73(7) ?
O2 W1 O3B . . 73.73(7) ?
C27 W1 O1 . . 98.29(8) ?
C27 W1 O2 . . 93.27(8) ?
C27 W1 C12 . . 38.88(8) ?
C27 W1 C32 . . 92.30(10) ?
C27 W1 C39 . . 128.48(10) ?
C27 W1 O3 . . 141.94(8) ?
C27 W1 O3B . . 141.94(8) ?
C32 W1 C12 . . 130.99(9) ?
C32 W1 O3 . . 125.66(9) ?
C32 W1 O3B . . 125.66(9) ?
C39 W1 C12 . . 166.72(9) ?
C39 W1 C32 . . 37.52(10) ?
C39 W1 O3 . . 88.67(9) ?
C39 W1 O3B . . 88.67(9) ?
O3 W1 C12 . . 103.34(7) ?
O3B W1 C12 . . 103.34(7) ?
C1 O1 W1 . . 128.11(14) ?
C18 O2 W1 . . 131.95(14) ?
O1 C1 C2 . . 120.1(2) ?
O1 C1 C6 . . 119.0(2) ?
C6 C1 C2 . . 120.8(2) ?
C1 C2 C19 . . 122.0(2) ?
C3 C2 C1 . . 116.7(2) ?
C3 C2 C19 . . 121.2(2) ?
C4 C3 C2 . . 123.1(2) ?
C5 C4 C3 . . 119.5(2) ?
C4 C5 C6 . . 120.4(2) ?
C1 C6 C7 . . 120.8(2) ?
C5 C6 C1 . . 119.5(2) ?
C5 C6 C7 . . 119.4(2) ?
C8 C7 C6 . . 118.0(2) ?
C8 C7 C12 . . 119.6(2) ?
C12 C7 C6 . . 122.4(2) ?
C9 C8 C7 . . 120.5(2) ?
C8 C9 C10 . . 120.4(2) ?
C10 C11 C12 . . 119.6(2) ?
C10 C11 C13 . . 118.4(2) ?
C12 C11 C13 . . 121.93(19) ?
C9 C10 C11 . . 120.5(2) ?
C7 C12 W1 . . 110.10(14) ?
C7 C12 C11 . . 119.2(2) ?
C7 C12 C27 . . 120.26(19) ?
C11 C12 W1 . . 111.48(15) ?
C11 C12 C27 . . 120.21(19) ?
C27 C12 W1 . . 51.07(10) ?
C14 C13 C11 . . 119.4(2) ?
C14 C13 C18 . . 119.1(2) ?
C18 C13 C11 . . 121.30(19) ?
C15 C14 C13 . . 120.7(2) ?
C14 C15 C16 . . 119.7(2) ?
C15 C16 C17 . . 122.2(2) ?
C16 C17 C18 . . 117.4(2) ?
C16 C17 C23 . . 121.9(2) ?
C18 C17 C23 . . 120.65(19) ?
O2 C18 C13 . . 120.0(2) ?
O2 C18 C17 . . 119.11(19) ?
C13 C18 C17 . . 120.78(19) ?
C2 C19 C20 . . 112.1(2) ?
C2 C19 C21 . . 109.2(2) ?
C2 C19 C22 . . 111.6(2) ?
C20 C19 C22 . . 106.7(2) ?
C21 C19 C20 . . 107.9(2) ?
C21 C19 C22 . . 109.1(2) ?
C17 C23 C24 . . 109.21(19) ?
C25 C23 C17 . . 110.47(19) ?
C25 C23 C24 . . 110.4(2) ?
C26 C23 C17 . . 112.0(2) ?
C26 C23 C24 . . 106.9(2) ?
C26 C23 C25 . . 107.8(2) ?
C12 C27 W1 . . 90.06(13) ?
C28 C27 W1 . . 151.12(16) ?
C28 C27 C12 . . 118.35(18) ?
C27 C28 C29 . . 112.77(19) ?
C27 C28 C30 . . 107.88(19) ?
C27 C28 C31 . . 110.14(19) ?
C29 C28 C30 . . 107.53(19) ?
C29 C28 C31 . . 107.5(2) ?
C30 C28 C31 . . 111.05(19) ?
C33 C32 W1 . . 151.0(2) ?
C33B C32 W1 . . 151.0(2) ?
C39 C32 W1 . . 70.58(15) ?
C39 C32 C33 . . 138.3(2) ?
C39 C32 C33B . . 138.3(2) ?
C32 C33 C34 . . 113.2(3) ?
C35 C34 C33 . . 116.3(4) ?
C34 C35 C36 . . 116.4(3) ?
C35 C36 C37 . . 112.6(4) ?
C38 C37 C36 . . 108.4(3) ?
C32 C33B C34B . . 122.1(6) ?
C33B C34B C35B . . 110.5(10) ?
C36B C35B C34B . . 114.8(10) ?
C35B C36B C37B . . 115.9(10) ?
C38 C37B C36B . . 129.7(6) ?
C39 C38 C37 . . 116.0(3) ?
C39 C38 C37B . . 116.0(3) ?
C32 C39 W1 . . 71.90(14) ?
C32 C39 C38 . . 144.3(2) ?
C38 C39 W1 . . 143.8(2) ?
C40 O3 W1 . . 123.6(2) ?
C40 O3 C43 . . 106.8(3) ?
C43 O3 W1 . . 124.27(19) ?
O3 C40 C41 . . 105.9(4) ?
C40 C41 C42 . . 106.0(4) ?
C43 C42 C41 . . 104.9(4) ?
O3 C43 C42 . . 102.2(3) ?
C40B O3B W1 . . 122.1(5) ?
C40B O3B C43B . . 111.3(6) ?
C43B O3B W1 . . 125.1(3) ?
O3B C40B C41B . . 105.2(9) ?
C40B C41B C42B . . 100.3(8) ?
C43B C42B C41B . . 102.9(7) ?
O3B C43B C42B . . 101.5(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
W1 O1 C1 C2 . . . . 132.62(18) ?
W1 O1 C1 C6 . . . . -51.4(3) ?
W1 O2 C18 C13 . . . . 45.5(3) ?
W1 O2 C18 C17 . . . . -138.36(17) ?
W1 C12 C27 C28 . . . . -174.6(2) ?
W1 C27 C28 C29 . . . . -163.2(3) ?
W1 C27 C28 C30 . . . . 78.2(4) ?
W1 C27 C28 C31 . . . . -43.2(4) ?
W1 C32 C33 C34 . . . . 156.4(4) ?
W1 C32 C33B C34B . . . . -176.2(8) ?
W1 C32 C39 C38 . . . . -179.1(4) ?
W1 O3 C40 C41 . . . . -175.9(4) ?
W1 O3 C43 C42 . . . . 166.9(3) ?
W1 O3B C40B C41B . . . . 178.6(6) ?
W1 O3B C43B C42B . . . . -150.8(5) ?
O1 C1 C2 C3 . . . . 177.6(2) ?
O1 C1 C2 C19 . . . . 0.3(3) ?
O1 C1 C6 C5 . . . . -177.2(2) ?
O1 C1 C6 C7 . . . . -3.4(3) ?
C1 C2 C3 C4 . . . . -0.5(4) ?
C1 C2 C19 C20 . . . . -175.1(2) ?
C1 C2 C19 C21 . . . . 65.3(3) ?
C1 C2 C19 C22 . . . . -55.4(3) ?
C1 C6 C7 C8 . . . . -124.0(3) ?
C1 C6 C7 C12 . . . . 56.1(3) ?
C2 C1 C6 C5 . . . . -1.3(3) ?
C2 C1 C6 C7 . . . . 172.6(2) ?
C2 C3 C4 C5 . . . . -1.2(4) ?
C3 C2 C19 C20 . . . . 7.7(3) ?
C3 C2 C19 C21 . . . . -111.9(3) ?
C3 C2 C19 C22 . . . . 127.4(3) ?
C3 C4 C5 C6 . . . . 1.7(4) ?
C4 C5 C6 C1 . . . . -0.5(4) ?
C4 C5 C6 C7 . . . . -174.4(2) ?
C5 C6 C7 C8 . . . . 49.9(3) ?
C5 C6 C7 C12 . . . . -130.1(3) ?
C6 C1 C2 C3 . . . . 1.7(3) ?
C6 C1 C2 C19 . . . . -175.5(2) ?
C6 C7 C8 C9 . . . . 178.3(2) ?
C6 C7 C12 W1 . . . . -45.9(3) ?
C6 C7 C12 C11 . . . . -176.5(2) ?
C6 C7 C12 C27 . . . . 10.0(3) ?
C7 C8 C9 C10 . . . . -1.1(4) ?
C7 C12 C27 W1 . . . . -92.3(2) ?
C7 C12 C27 C28 . . . . 93.1(3) ?
C8 C7 C12 W1 . . . . 134.2(2) ?
C8 C7 C12 C11 . . . . 3.6(3) ?
C8 C7 C12 C27 . . . . -169.9(2) ?
C8 C9 C10 C11 . . . . 2.1(4) ?
C11 C12 C27 W1 . . . . 94.26(19) ?
C11 C12 C27 C28 . . . . -80.3(3) ?
C11 C13 C14 C15 . . . . 176.4(2) ?
C11 C13 C18 O2 . . . . 2.7(3) ?
C11 C13 C18 C17 . . . . -173.4(2) ?
C10 C11 C12 W1 . . . . -132.56(19) ?
C10 C11 C12 C7 . . . . -2.5(3) ?
C10 C11 C12 C27 . . . . 171.0(2) ?
C10 C11 C13 C14 . . . . -47.8(3) ?
C10 C11 C13 C18 . . . . 127.8(2) ?
C12 C7 C8 C9 . . . . -1.8(4) ?
C12 C11 C10 C9 . . . . -0.3(3) ?
C12 C11 C13 C14 . . . . 131.6(2) ?
C12 C11 C13 C18 . . . . -52.9(3) ?
C12 C27 C28 C29 . . . . 5.6(3) ?
C12 C27 C28 C30 . . . . -113.0(2) ?
C12 C27 C28 C31 . . . . 125.6(2) ?
C13 C11 C10 C9 . . . . 179.1(2) ?
C13 C11 C12 W1 . . . . 48.1(2) ?
C13 C11 C12 C7 . . . . 178.1(2) ?
C13 C11 C12 C27 . . . . -8.4(3) ?
C13 C14 C15 C16 . . . . -2.1(4) ?
C14 C13 C18 O2 . . . . 178.3(2) ?
C14 C13 C18 C17 . . . . 2.2(3) ?
C14 C15 C16 C17 . . . . 0.6(4) ?
C15 C16 C17 C18 . . . . 2.2(3) ?
C15 C16 C17 C23 . . . . -178.1(2) ?
C16 C17 C18 O2 . . . . -179.7(2) ?
C16 C17 C18 C13 . . . . -3.5(3) ?
C16 C17 C23 C24 . . . . -116.0(2) ?
C16 C17 C23 C25 . . . . 122.4(2) ?
C16 C17 C23 C26 . . . . 2.2(3) ?
C18 C13 C14 C15 . . . . 0.7(3) ?
C18 C17 C23 C24 . . . . 63.7(3) ?
C18 C17 C23 C25 . . . . -57.9(3) ?
C18 C17 C23 C26 . . . . -178.1(2) ?
C19 C2 C3 C4 . . . . 176.8(2) ?
C23 C17 C18 O2 . . . . 0.6(3) ?
C23 C17 C18 C13 . . . . 176.7(2) ?
C32 C33 C34 C35 . . . . 84.2(4) ?
C32 C33B C34B C35B . . . . 50.3(13) ?
C33 C32 C39 W1 . . . . -175.9(3) ?
C33 C32 C39 C38 . . . . 5.0(6) ?
C33 C34 C35 C36 . . . . -58.0(6) ?
C34 C35 C36 C37 . . . . -54.1(5) ?
C35 C36 C37 C38 . . . . 115.6(4) ?
C36 C37 C38 C39 . . . . -57.3(4) ?
C37 C38 C39 W1 . . . . -170.0(2) ?
C37 C38 C39 C32 . . . . 8.5(6) ?
C33B C32 C39 W1 . . . . -175.9(3) ?
C33B C32 C39 C38 . . . . 5.0(6) ?
C33B C34B C35B C36B . . . . -112.8(12) ?
C34B C35B C36B C37B . . . . 64.4(15) ?
C35B C36B C37B C38 . . . . 41.0(14) ?
C36B C37B C38 C39 . . . . -60.9(8) ?
C37B C38 C39 W1 . . . . -170.0(2) ?
C37B C38 C39 C32 . . . . 8.5(6) ?
C39 C32 C33 C34 . . . . -31.5(5) ?
C39 C32 C33B C34B . . . . -4.1(9) ?
O3 C40 C41 C42 . . . . -7.8(8) ?
C40 O3 C43 C42 . . . . -38.3(5) ?
C40 C41 C42 C43 . . . . -15.5(8) ?
C41 C42 C43 O3 . . . . 32.2(6) ?
C43 O3 C40 C41 . . . . 29.1(7) ?
O3B C40B C41B C42B . . . . -34.0(11) ?
C40B O3B C43B C42B . . . . 15.1(9) ?
C40B C41B C42B C43B . . . . 43.3(11) ?
C41B C42B C43B O3B . . . . -36.0(10) ?
C43B O3B C40B C41B . . . . 12.3(10) ?

####################################################################### 
# 
# 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_hurst4
_database_code_depnum_ccdc_archive 'CCDC 2360875'
loop_
_audit_author_name
_audit_author_address
'Adam Veige'
;University of Florida
United States of America
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 O3 W'
_chemical_formula_sum            'C43 H0.25 O3 W'
_chemical_formula_weight         748.53
_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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2551(6)
_cell_length_b                   14.4674(7)
_cell_length_c                   20.7849(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.471(2)
_cell_angle_gamma                90
_cell_volume                     3661.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8669.
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    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1425
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97426
_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         28.336
_diffrn_reflns_theta_min         1.972
_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  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega 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                7736
_reflns_number_total             9139
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+3.7655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0488
_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.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C42(H42A,H42B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C36(H36A,H36B), C35(H35A,H35B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C8(H8), C5(H5), C3(H3), C15(H15), C9(H9), C14(H14), C4(H4)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C31(H31A,
 H31B,H31C), C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.23846(2) 0.72702(2) 0.61367(2) 0.01148(3) Uani 1 1 d . . . . .
O1 O 0.21548(13) 0.59715(11) 0.58446(8) 0.0141(3) Uani 1 1 d . . . . .
O2 O 0.17667(13) 0.85254(11) 0.62567(8) 0.0137(3) Uani 1 1 d . . . . .
O3 O 0.05739(14) 0.69296(12) 0.63920(9) 0.0213(4) Uani 1 1 d . . . . .
C27 C 0.31252(19) 0.75957(15) 0.54170(11) 0.0134(4) Uani 1 1 d . . . . .
C6 C 0.23326(19) 0.59520(16) 0.47070(11) 0.0147(5) Uani 1 1 d . . . . .
C39 C 0.3143(2) 0.69999(16) 0.70402(11) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.25340(19) 0.55500(16) 0.53301(12) 0.0144(5) Uani 1 1 d . . . . .
C38 C 0.38853(19) 0.71978(16) 0.66503(11) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.17622(19) 0.93085(16) 0.52401(12) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.30736(19) 0.46793(16) 0.54024(12) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.17228(19) 0.68347(17) 0.46033(11) 0.0151(5) Uani 1 1 d . . . . .
C10 C 0.0547(2) 0.84856(17) 0.43917(12) 0.0178(5) Uani 1 1 d . . . . .
H10 H 0.013827 0.904093 0.431971 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2264(2) 1.09524(17) 0.58887(12) 0.0183(5) Uani 1 1 d . . . . .
H16 H 0.244335 1.151959 0.610567 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3269(2) 0.41832(16) 0.60576(12) 0.0174(5) Uani 1 1 d . . . . .
C8 C 0.0821(2) 0.68883(18) 0.41306(11) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.059828 0.635693 0.388125 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2668(2) 0.55002(17) 0.41716(12) 0.0180(5) Uani 1 1 d . . . . .
H5 H 0.251780 0.577050 0.375443 0.022 Uiso 1 1 calc R U . . .
C37 C 0.51139(19) 0.71705(17) 0.66717(12) 0.0169(5) Uani 1 1 d . . . . .
H37A H 0.529984 0.693735 0.624968 0.020 Uiso 1 1 calc R U . . .
H37B H 0.540020 0.671817 0.700632 0.020 Uiso 1 1 calc R U . . .
C23 C 0.2216(2) 1.02342(17) 0.70001(12) 0.0166(5) Uani 1 1 d . . . . .
C3 C 0.3414(2) 0.42750(17) 0.48511(13) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.379991 0.370511 0.489561 0.024 Uiso 1 1 calc R U . . .
C42 C -0.0092(2) 0.61431(18) 0.61684(14) 0.0246(6) Uani 1 1 d . . . . .
H42A H -0.071611 0.608860 0.643010 0.029 Uiso 1 1 calc R U . . .
H42B H 0.035325 0.557295 0.623299 0.029 Uiso 1 1 calc R U . . .
C17 C 0.21226(19) 1.01640(17) 0.62581(12) 0.0149(5) Uani 1 1 d . . . . .
C24 C 0.3185(2) 0.96443(17) 0.72977(12) 0.0197(5) Uani 1 1 d . . . . .
H24A H 0.305212 0.899463 0.718046 0.030 Uiso 1 1 calc R U . . .
H24B H 0.326140 0.970778 0.777003 0.030 Uiso 1 1 calc R U . . .
H24C H 0.386155 0.985375 0.713251 0.030 Uiso 1 1 calc R U . . .
C11 C 0.14484(19) 0.84548(16) 0.48699(11) 0.0146(5) Uani 1 1 d . . . . .
C32 C 0.41747(19) 0.77658(18) 0.51226(12) 0.0173(5) Uani 1 1 d . . . . .
H32A H 0.406659 0.758078 0.466125 0.021 Uiso 1 1 calc R U . . .
H32B H 0.475864 0.736833 0.534382 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2154(2) 1.09387(17) 0.52156(13) 0.0205(5) Uani 1 1 d . . . . .
H15 H 0.226312 1.148654 0.497915 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0250(2) 0.77063(18) 0.40221(12) 0.0194(5) Uani 1 1 d . . . . .
H9 H -0.035109 0.773667 0.369181 0.023 Uiso 1 1 calc R U . . .
C28 C 0.3063(2) 0.66708(17) 0.77264(12) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.20595(19) 0.76308(16) 0.49666(11) 0.0134(4) Uani 1 1 d . . . . .
C18 C 0.18931(19) 0.93225(16) 0.59228(12) 0.0142(5) Uani 1 1 d . . . . .
C14 C 0.1884(2) 1.01235(17) 0.48953(12) 0.0189(5) Uani 1 1 d . . . . .
H14 H 0.178014 1.011503 0.443547 0.023 Uiso 1 1 calc R U . . .
C33 C 0.4562(2) 0.87753(18) 0.51670(13) 0.0216(5) Uani 1 1 d . . . . .
H33A H 0.521929 0.884010 0.493399 0.026 Uiso 1 1 calc R U . . .
H33B H 0.397808 0.917387 0.494697 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2435(2) 1.12280(17) 0.72447(12) 0.0207(5) Uani 1 1 d . . . . .
H26A H 0.312231 1.145267 0.710110 0.031 Uiso 1 1 calc R U . . .
H26B H 0.249471 1.123567 0.771881 0.031 Uiso 1 1 calc R U . . .
H26C H 0.182819 1.162861 0.706992 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2168(2) 0.39726(19) 0.63094(13) 0.0239(6) Uani 1 1 d . . . . .
H21A H 0.178127 0.455275 0.637205 0.036 Uiso 1 1 calc R U . . .
H21B H 0.229904 0.364336 0.672291 0.036 Uiso 1 1 calc R U . . .
H21C H 0.172063 0.358704 0.599421 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4842(2) 0.91139(17) 0.58616(13) 0.0214(5) Uani 1 1 d . . . . .
H34A H 0.421566 0.897629 0.610813 0.026 Uiso 1 1 calc R U . . .
H34B H 0.493401 0.979355 0.585542 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1137(2) 0.99174(18) 0.72429(13) 0.0230(6) Uani 1 1 d . . . . .
H25A H 0.054391 1.033906 0.708002 0.034 Uiso 1 1 calc R U . . .
H25B H 0.122048 0.992072 0.771736 0.034 Uiso 1 1 calc R U . . .
H25C H 0.096033 0.929035 0.708601 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5718(2) 0.80936(18) 0.68148(13) 0.0216(5) Uani 1 1 d . . . . .
H36A H 0.529878 0.846431 0.710308 0.026 Uiso 1 1 calc R U . . .
H36B H 0.644585 0.796117 0.705444 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3991(2) 0.47732(18) 0.65471(13) 0.0222(5) Uani 1 1 d . . . . .
H22A H 0.469883 0.488856 0.638436 0.033 Uiso 1 1 calc R U . . .
H22B H 0.411253 0.444529 0.696155 0.033 Uiso 1 1 calc R U . . .
H22C H 0.362453 0.536341 0.660868 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3214(2) 0.46671(18) 0.42372(13) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.344931 0.436604 0.387082 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4157(2) 0.62589(19) 0.80362(12) 0.0232(6) Uani 1 1 d . . . . .
H29A H 0.435250 0.572537 0.778213 0.035 Uiso 1 1 calc R U . . .
H29B H 0.407932 0.606181 0.847977 0.035 Uiso 1 1 calc R U . . .
H29C H 0.473600 0.672753 0.804373 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5889(2) 0.86806(18) 0.62195(14) 0.0228(6) Uani 1 1 d . . . . .
H35A H 0.623724 0.828857 0.590979 0.027 Uiso 1 1 calc R U . . .
H35B H 0.641007 0.918440 0.635798 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3876(2) 0.32597(18) 0.60118(14) 0.0272(6) Uani 1 1 d . . . . .
H20A H 0.345392 0.285859 0.569544 0.041 Uiso 1 1 calc R U . . .
H20B H 0.395889 0.295759 0.643650 0.041 Uiso 1 1 calc R U . . .
H20C H 0.460334 0.337435 0.587424 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2794(2) 0.75019(18) 0.81353(13) 0.0254(6) Uani 1 1 d . . . . .
H31A H 0.339133 0.795420 0.814878 0.038 Uiso 1 1 calc R U . . .
H31B H 0.270932 0.729639 0.857625 0.038 Uiso 1 1 calc R U . . .
H31C H 0.210855 0.778742 0.794293 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2161(2) 0.5938(2) 0.77367(13) 0.0267(6) Uani 1 1 d . . . . .
H30A H 0.145759 0.619714 0.754787 0.040 Uiso 1 1 calc R U . . .
H30B H 0.210398 0.575041 0.818473 0.040 Uiso 1 1 calc R U . . .
H30C H 0.234354 0.539932 0.748413 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0063(2) 0.7486(2) 0.68551(15) 0.0293(6) Uani 1 1 d . . . . .
H40A H 0.062581 0.789029 0.709021 0.035 Uiso 1 1 calc R U . . .
H40B H -0.022690 0.707380 0.717579 0.035 Uiso 1 1 calc R U . . .
C41 C -0.0849(3) 0.8070(2) 0.65409(19) 0.0425(8) Uani 1 1 d . . . . .
H41A H -0.058796 0.842489 0.618694 0.064 Uiso 1 1 calc R U . . .
H41B H -0.109740 0.849547 0.686113 0.064 Uiso 1 1 calc R U . . .
H41C H -0.146098 0.767295 0.636827 0.064 Uiso 1 1 calc R U . . .
C43 C -0.0523(3) 0.6226(3) 0.54739(16) 0.0479(10) Uani 1 1 d . . . . .
H43A H 0.009267 0.626488 0.521210 0.072 Uiso 1 1 calc R U . . .
H43B H -0.097373 0.678449 0.540900 0.072 Uiso 1 1 calc R U . . .
H43C H -0.097081 0.568252 0.534224 0.072 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 1.9849(16) . ?
W1 O2 1.9940(15) . ?
W1 O3 2.3904(17) . ?
W1 C27 1.895(2) . ?
W1 C39 2.037(2) . ?
W1 C38 2.022(2) . ?
W1 C12 2.475(2) . ?
O1 C1 1.358(3) . ?
O2 C18 1.364(3) . ?
O3 C42 1.446(3) . ?
O3 C40 1.450(3) . ?
C27 C32 1.505(3) . ?
C27 C12 1.520(3) . ?
C6 C1 1.416(3) . ?
C6 C7 1.483(3) . ?
C6 C5 1.392(3) . ?
C39 C38 1.316(3) . ?
C39 C28 1.517(3) . ?
C1 C2 1.423(3) . ?
C38 C37 1.502(3) . ?
C13 C11 1.483(3) . ?
C13 C18 1.410(3) . ?
C13 C14 1.396(3) . ?
C2 C19 1.534(3) . ?
C2 C3 1.392(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.413(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(3) . ?
C10 C9 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(3) . ?
C16 C15 1.391(4) . ?
C19 C21 1.531(4) . ?
C19 C22 1.531(3) . ?
C19 C20 1.538(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.540(3) . ?
C23 C17 1.537(3) . ?
C23 C24 1.535(3) . ?
C23 C26 1.538(3) . ?
C23 C25 1.537(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.485(4) . ?
C17 C18 1.415(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 C12 1.410(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.535(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(4) . ?
C9 H9 0.9500 . ?
C28 C29 1.540(3) . ?
C28 C31 1.530(3) . ?
C28 C30 1.534(4) . ?
C14 H14 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.542(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.534(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 H4 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.492(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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 O2 149.04(7) . . ?
O1 W1 O3 76.67(6) . . ?
O1 W1 C39 97.73(8) . . ?
O1 W1 C38 101.63(8) . . ?
O1 W1 C12 84.11(7) . . ?
O2 W1 O3 77.57(6) . . ?
O2 W1 C39 101.53(8) . . ?
O2 W1 C38 108.47(8) . . ?
O2 W1 C12 84.82(7) . . ?
O3 W1 C12 102.17(7) . . ?
C27 W1 O1 93.32(8) . . ?
C27 W1 O2 95.45(8) . . ?
C27 W1 O3 139.98(8) . . ?
C27 W1 C39 124.48(10) . . ?
C27 W1 C38 86.66(10) . . ?
C27 W1 C12 37.83(9) . . ?
C39 W1 O3 95.42(8) . . ?
C39 W1 C12 162.23(9) . . ?
C38 W1 O3 133.14(8) . . ?
C38 W1 C39 37.82(9) . . ?
C38 W1 C12 124.45(9) . . ?
C1 O1 W1 128.08(14) . . ?
C18 O2 W1 129.78(14) . . ?
C42 O3 W1 126.55(15) . . ?
C42 O3 C40 112.33(19) . . ?
C40 O3 W1 120.92(15) . . ?
C32 C27 W1 150.31(18) . . ?
C32 C27 C12 117.3(2) . . ?
C12 C27 W1 92.28(14) . . ?
C1 C6 C7 121.3(2) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C7 118.5(2) . . ?
C38 C39 W1 70.48(14) . . ?
C38 C39 C28 140.3(2) . . ?
C28 C39 W1 148.82(18) . . ?
O1 C1 C6 119.7(2) . . ?
O1 C1 C2 120.7(2) . . ?
C6 C1 C2 119.4(2) . . ?
C39 C38 W1 71.70(14) . . ?
C39 C38 C37 137.4(2) . . ?
C37 C38 W1 149.99(18) . . ?
C18 C13 C11 121.8(2) . . ?
C14 C13 C11 118.3(2) . . ?
C14 C13 C18 119.8(2) . . ?
C1 C2 C19 122.2(2) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 C19 120.2(2) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 C12 119.4(2) . . ?
C12 C7 C6 120.8(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.5(2) . . ?
C2 C19 C20 112.3(2) . . ?
C21 C19 C2 109.9(2) . . ?
C21 C19 C20 107.4(2) . . ?
C22 C19 C2 110.5(2) . . ?
C22 C19 C21 110.4(2) . . ?
C22 C19 C20 106.1(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C38 C37 C36 116.2(2) . . ?
H37A C37 H37B 107.4 . . ?
C36 C37 H37A 108.2 . . ?
C36 C37 H37B 108.2 . . ?
C17 C23 C26 112.6(2) . . ?
C24 C23 C17 109.54(19) . . ?
C24 C23 C26 106.7(2) . . ?
C24 C23 C25 110.9(2) . . ?
C25 C23 C17 109.9(2) . . ?
C25 C23 C26 107.1(2) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
O3 C42 H42A 109.2 . . ?
O3 C42 H42B 109.2 . . ?
O3 C42 C43 112.0(2) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C16 C17 C23 119.9(2) . . ?
C16 C17 C18 117.5(2) . . ?
C18 C17 C23 122.6(2) . . ?
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 . . ?
C10 C11 C13 118.6(2) . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 C13 121.9(2) . . ?
C27 C32 H32A 108.8 . . ?
C27 C32 H32B 108.8 . . ?
C27 C32 C33 113.8(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15 120.3 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C39 C28 C29 111.6(2) . . ?
C39 C28 C31 108.5(2) . . ?
C39 C28 C30 110.7(2) . . ?
C31 C28 C29 107.7(2) . . ?
C31 C28 C30 109.5(2) . . ?
C30 C28 C29 108.8(2) . . ?
C27 C12 W1 49.89(11) . . ?
C7 C12 W1 110.99(16) . . ?
C7 C12 C27 118.7(2) . . ?
C11 C12 W1 110.01(15) . . ?
C11 C12 C27 121.5(2) . . ?
C11 C12 C7 119.6(2) . . ?
O2 C18 C13 119.6(2) . . ?
O2 C18 C17 120.3(2) . . ?
C13 C18 C17 120.1(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.4(2) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
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 . . ?
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 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C33 C34 C35 114.3(2) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
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 . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C35 C36 C37 115.5(2) . . ?
C35 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
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 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
C36 C35 C34 115.6(2) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
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 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C40 H40A 109.1 . . ?
O3 C40 H40B 109.1 . . ?
O3 C40 C41 112.5(3) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C1 C6 -53.0(3) . . . . ?
W1 O1 C1 C2 130.8(2) . . . . ?
W1 O2 C18 C13 47.3(3) . . . . ?
W1 O2 C18 C17 -134.50(19) . . . . ?
W1 O3 C42 C43 -72.9(3) . . . . ?
W1 O3 C40 C41 109.0(2) . . . . ?
W1 C27 C32 C33 -91.4(4) . . . . ?
W1 C27 C12 C7 -94.1(2) . . . . ?
W1 C27 C12 C11 90.5(2) . . . . ?
W1 C39 C38 C37 -171.1(3) . . . . ?
W1 C39 C28 C29 153.2(3) . . . . ?
W1 C39 C28 C31 -88.3(4) . . . . ?
W1 C39 C28 C30 31.8(4) . . . . ?
W1 C38 C37 C36 98.1(4) . . . . ?
O1 W1 C27 C32 -99.1(3) . . . . ?
O1 W1 C27 C12 75.98(13) . . . . ?
O1 C1 C2 C19 -0.9(3) . . . . ?
O1 C1 C2 C3 178.2(2) . . . . ?
O2 W1 C27 C32 110.6(3) . . . . ?
O2 W1 C27 C12 -74.29(13) . . . . ?
O3 W1 C27 C32 -172.3(3) . . . . ?
O3 W1 C27 C12 2.8(2) . . . . ?
C27 C32 C33 C34 63.0(3) . . . . ?
C6 C1 C2 C19 -177.1(2) . . . . ?
C6 C1 C2 C3 2.1(3) . . . . ?
C6 C7 C8 C9 -179.3(2) . . . . ?
C6 C7 C12 W1 -48.6(3) . . . . ?
C6 C7 C12 C27 6.2(3) . . . . ?
C6 C7 C12 C11 -178.4(2) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C39 W1 C27 C32 2.6(4) . . . . ?
C39 W1 C27 C12 177.71(12) . . . . ?
C39 C38 C37 C36 -99.0(3) . . . . ?
C1 C6 C7 C8 -127.5(3) . . . . ?
C1 C6 C7 C12 54.1(3) . . . . ?
C1 C6 C5 C4 -1.1(4) . . . . ?
C1 C2 C19 C21 61.0(3) . . . . ?
C1 C2 C19 C22 -61.2(3) . . . . ?
C1 C2 C19 C20 -179.5(2) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C38 W1 C27 C32 2.3(4) . . . . ?
C38 W1 C27 C12 177.46(14) . . . . ?
C38 C39 C28 C29 -15.6(4) . . . . ?
C38 C39 C28 C31 102.9(4) . . . . ?
C38 C39 C28 C30 -137.0(3) . . . . ?
C38 C37 C36 C35 -89.9(3) . . . . ?
C13 C11 C12 W1 49.5(3) . . . . ?
C13 C11 C12 C27 -5.0(3) . . . . ?
C13 C11 C12 C7 179.7(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C7 C6 C1 O1 0.7(3) . . . . ?
C7 C6 C1 C2 176.8(2) . . . . ?
C7 C6 C5 C4 -178.4(2) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C10 C11 C12 W1 -133.43(19) . . . . ?
C10 C11 C12 C27 172.1(2) . . . . ?
C10 C11 C12 C7 -3.2(3) . . . . ?
C16 C17 C18 O2 178.8(2) . . . . ?
C16 C17 C18 C13 -3.1(3) . . . . ?
C16 C15 C14 C13 -2.4(4) . . . . ?
C19 C2 C3 C4 176.8(2) . . . . ?
C8 C7 C12 W1 132.98(19) . . . . ?
C8 C7 C12 C27 -172.2(2) . . . . ?
C8 C7 C12 C11 3.2(3) . . . . ?
C5 C6 C1 O1 -176.6(2) . . . . ?
C5 C6 C1 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 49.8(3) . . . . ?
C5 C6 C7 C12 -128.6(2) . . . . ?
C37 C36 C35 C34 69.7(3) . . . . ?
C23 C17 C18 O2 -1.3(3) . . . . ?
C23 C17 C18 C13 176.8(2) . . . . ?
C3 C2 C19 C21 -118.1(3) . . . . ?
C3 C2 C19 C22 119.7(2) . . . . ?
C3 C2 C19 C20 1.4(3) . . . . ?
C42 O3 C40 C41 -75.9(3) . . . . ?
C17 C16 C15 C14 0.6(4) . . . . ?
C24 C23 C17 C16 -117.0(2) . . . . ?
C24 C23 C17 C18 63.2(3) . . . . ?
C11 C13 C18 O2 2.3(3) . . . . ?
C11 C13 C18 C17 -175.9(2) . . . . ?
C11 C13 C14 C15 178.7(2) . . . . ?
C11 C10 C9 C8 1.5(4) . . . . ?
C32 C27 C12 W1 177.3(2) . . . . ?
C32 C27 C12 C7 83.1(3) . . . . ?
C32 C27 C12 C11 -92.2(3) . . . . ?
C32 C33 C34 C35 70.0(3) . . . . ?
C15 C16 C17 C23 -177.8(2) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C9 C10 C11 C13 178.1(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C28 C39 C38 W1 173.9(3) . . . . ?
C28 C39 C38 C37 2.8(5) . . . . ?
C12 W1 C27 C32 -175.1(4) . . . . ?
C12 C27 C32 C33 94.1(2) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C18 C13 C11 C10 127.3(2) . . . . ?
C18 C13 C11 C12 -55.6(3) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C14 C13 C11 C10 -50.0(3) . . . . ?
C14 C13 C11 C12 127.1(2) . . . . ?
C14 C13 C18 O2 179.6(2) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
C33 C34 C35 C36 -116.8(3) . . . . ?
C26 C23 C17 C16 1.6(3) . . . . ?
C26 C23 C17 C18 -178.3(2) . . . . ?
C25 C23 C17 C16 121.0(2) . . . . ?
C25 C23 C17 C18 -58.9(3) . . . . ?
C40 O3 C42 C43 112.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
