#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:15:13 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572431
loop_
_publ_author_name
'Hurst, Javier M.'
'Yadav, Rinku'
'Boeck, Parker T.'
'Ghiviriga, Ion'
'Brantley, ChristiAnna L'
'Dobrzycki, Łukasz'
'Veige, Adam S.'
_publ_section_title
;
 Snapshot of cyclooctyne ring-opening to a tethered alkylidene cyclic
 polymer catalyst.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15873
_journal_page_last               15879
_journal_paper_doi               10.1039/d4sc04411h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C43 H56 O3 W'
_chemical_formula_weight         804.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-06-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8411(3)
_cell_length_b                   16.8936(5)
_cell_length_c                   20.2912(5)
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.2619
_cell_measurement_theta_min      1.5981
_cell_volume                     3662.58(17)
_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)'
_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_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_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_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_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
_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_parameters     464
_refine_ls_number_reflns         13260
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0304
_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
_reflns_number_gt                12098
_reflns_number_total             13260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04411h1.cif
_cod_data_source_block           hurst6
_cod_depositor_comments
'Adding full bibliography for 1572430--1572432.cif.'
_cod_database_code               1572431
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'
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
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'
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_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_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) ?
