#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:15:13 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572432.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_1572432
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_moiety         'C43 H58 O3 W'
_chemical_formula_sum            'C43 H0.25 O3 W'
_chemical_formula_weight         748.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.471(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2551(6)
_cell_length_b                   14.4674(7)
_cell_length_c                   20.7849(10)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.44
_cell_volume                     3661.7(3)
_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)'
_diffrn_ambient_temperature      100.0
_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_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_standards_number         0
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             1425
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.094
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0220
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7736
_reflns_number_total             9139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04411h1.cif
_cod_data_source_block           hurst4
_cod_depositor_comments
'Adding full bibliography for 1572430--1572432.cif.'
_cod_database_code               1572432
_shelx_shelxl_version_number     2019/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
