#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706470.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_7706470
loop_
_publ_author_name
'Grass, Amanda'
'Kulathungage, Lakshani Wathsala'
'Wannipurage, Duleeka'
'Yousif, Maryam'
'Ward, Cassandra L.'
'Groysman, Stanislav'
_publ_section_title
;
 Synthesis, characterization, and alkoxide transfer reactivity of dimeric
 Tl₂(OR)₂ complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2501
_journal_page_last               2509
_journal_paper_doi               10.1039/d0dt03917a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H54 O3 Zn'
_chemical_formula_sum            'C34 H54 O3 Zn'
_chemical_formula_weight         576.14
_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     dual
_audit_creation_date             2020-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.953(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0341(11)
_cell_length_b                   23.577(3)
_cell_length_c                   13.7200(17)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.78
_cell_volume                     3104.7(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.776
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+0.7383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5384
_reflns_number_total             9080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03917a2.cif
_cod_data_source_block           sg_zn_lakshani_0m
_cod_depositor_comments
'Adding full bibliography for 7706467--7706474.cif.'
_cod_original_cell_volume        3104.8(6)
_cod_database_code               7706470
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.887
_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:
 C33(H33A,H33B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C25(H25), C00(H00), C23(H23), C24(H24), C6(H6), C4(H4),
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,
 H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C),
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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
Zn1 Zn 0.40136(3) 0.69278(2) 0.63076(2) 0.01212(7) Uani 1 1 d . . . . .
O2 O 0.41863(15) 0.69516(7) 0.50206(12) 0.0128(3) Uani 1 1 d . . . . .
O1 O 0.38470(16) 0.68119(6) 0.75774(12) 0.0145(4) Uani 1 1 d . . . . .
O3 O 0.39759(18) 0.78149(6) 0.63628(13) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.6439(2) 0.63203(10) 0.79969(18) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.628095 0.670432 0.778537 0.019 Uiso 1 1 calc R U . . .
C22 C 0.1658(2) 0.64312(10) 0.46276(17) 0.0138(5) Uani 1 1 d . . . . .
H22 H 0.179950 0.681249 0.485858 0.017 Uiso 1 1 calc R U . . .
C25 C 0.2412(2) 0.56050(9) 0.39496(18) 0.0149(5) Uani 1 1 d . . . . .
H25 H 0.307252 0.541086 0.369704 0.018 Uiso 1 1 calc R U . . .
C21 C 0.2695(2) 0.61622(9) 0.43018(17) 0.0116(5) Uani 1 1 d . . . . .
C29 C 0.3265(2) 0.63717(10) 0.23198(18) 0.0175(5) Uani 1 1 d . . . . .
H29A H 0.241161 0.617886 0.234702 0.026 Uiso 1 1 calc R U . . .
H29B H 0.399932 0.609034 0.236353 0.026 Uiso 1 1 calc R U . . .
H29C H 0.308492 0.658052 0.167682 0.026 Uiso 1 1 calc R U . . .
C00 C 0.0429(2) 0.61604(11) 0.46252(18) 0.0177(5) Uani 1 1 d . . . . .
H00 H -0.025593 0.635782 0.484674 0.021 Uiso 1 1 calc R U . . .
C19 C 0.5330(2) 0.57337(10) 0.55680(18) 0.0167(5) Uani 1 1 d . . . . .
H19A H 0.463454 0.543756 0.529917 0.025 Uiso 1 1 calc R U . . .
H19B H 0.504984 0.595904 0.607553 0.025 Uiso 1 1 calc R U . . .
H19C H 0.623730 0.555769 0.588742 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5395(2) 0.60288(10) 0.82679(17) 0.0136(5) Uani 1 1 d . . . . .
C16 C 0.4029(2) 0.65014(9) 0.43158(18) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.4027(2) 0.63465(10) 0.82467(18) 0.0127(5) Uani 1 1 d . . . . .
C23 C 0.0198(2) 0.56041(11) 0.43012(19) 0.0198(6) Uani 1 1 d . . . . .
H23 H -0.063146 0.541375 0.431308 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2549(2) 0.72259(10) 0.30725(18) 0.0161(5) Uani 1 1 d . . . . .
H28A H 0.240829 0.742167 0.242006 0.024 Uiso 1 1 calc R U . . .
H28B H 0.279750 0.750311 0.362859 0.024 Uiso 1 1 calc R U . . .
H28C H 0.168840 0.703079 0.307630 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1197(2) 0.53283(10) 0.39586(18) 0.0186(6) Uani 1 1 d . . . . .
H24 H 0.104715 0.494705 0.372839 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2663(2) 0.59490(10) 0.78519(18) 0.0153(5) Uani 1 1 d . . . . .
C27 C 0.4990(2) 0.71281(10) 0.3110(2) 0.0202(6) Uani 1 1 d . . . . .
H27A H 0.574789 0.686723 0.310307 0.030 Uiso 1 1 calc R U . . .
H27B H 0.530732 0.739012 0.368597 0.030 Uiso 1 1 calc R U . . .
H27C H 0.471687 0.734401 0.247210 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7707(2) 0.60702(11) 0.80241(19) 0.0205(6) Uani 1 1 d . . . . .
H6 H 0.839498 0.628393 0.783525 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4496(3) 0.81765(10) 0.56960(19) 0.0189(5) Uani 1 1 d . . . . .
H33A H 0.410998 0.805629 0.497721 0.023 Uiso 1 1 calc R U . . .
H33B H 0.552549 0.815819 0.588236 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2784(2) 0.55794(10) 0.69586(19) 0.0182(5) Uani 1 1 d . . . . .
H8A H 0.351963 0.529641 0.720855 0.027 Uiso 1 1 calc R U . . .
H8B H 0.301343 0.581948 0.644702 0.027 Uiso 1 1 calc R U . . .
H8C H 0.189501 0.538677 0.665061 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4781(2) 0.61968(10) 1.02490(18) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.561753 0.599974 1.019794 0.029 Uiso 1 1 calc R U . . .
H14B H 0.404214 0.591931 1.021813 0.029 Uiso 1 1 calc R U . . .
H14C H 0.499522 0.640265 1.089686 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6954(3) 0.52122(11) 0.86111(19) 0.0219(6) Uani 1 1 d . . . . .
H4 H 0.712323 0.482871 0.882384 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5428(2) 0.70746(10) 0.95327(18) 0.0168(5) Uani 1 1 d . . . . .
H13A H 0.552517 0.726515 1.018465 0.025 Uiso 1 1 calc R U . . .
H13B H 0.517141 0.735334 0.897946 0.025 Uiso 1 1 calc R U . . .
H13C H 0.631440 0.689595 0.954476 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5699(2) 0.54648(10) 0.85907(19) 0.0172(5) Uani 1 1 d . . . . .
H3 H 0.502696 0.525169 0.879988 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5437(2) 0.61216(10) 0.46907(18) 0.0145(5) Uani 1 1 d . . . . .
C26 C 0.3736(2) 0.67883(9) 0.32182(18) 0.0133(5) Uani 1 1 d . . . . .
C11 C 0.4288(2) 0.66191(10) 0.93593(18) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.2987(2) 0.69313(11) 0.94676(18) 0.0192(5) Uani 1 1 d . . . . .
H12A H 0.324256 0.716002 1.009104 0.029 Uiso 1 1 calc R U . . .
H12B H 0.227726 0.665313 0.950341 0.029 Uiso 1 1 calc R U . . .
H12C H 0.261557 0.717897 0.887701 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1337(2) 0.63137(11) 0.7415(2) 0.0221(6) Uani 1 1 d . . . . .
H9A H 0.148005 0.657025 0.689206 0.033 Uiso 1 1 calc R U . . .
H9B H 0.115209 0.653640 0.796428 0.033 Uiso 1 1 calc R U . . .
H9C H 0.054170 0.606507 0.711149 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2321(3) 0.55463(11) 0.8637(2) 0.0215(6) Uani 1 1 d . . . . .
H10A H 0.152323 0.530746 0.829328 0.032 Uiso 1 1 calc R U . . .
H10B H 0.209332 0.577082 0.916815 0.032 Uiso 1 1 calc R U . . .
H10C H 0.313016 0.530568 0.894709 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5802(2) 0.57422(10) 0.38899(19) 0.0188(5) Uani 1 1 d . . . . .
H20A H 0.660687 0.550439 0.422370 0.028 Uiso 1 1 calc R U . . .
H20B H 0.602790 0.598090 0.337500 0.028 Uiso 1 1 calc R U . . .
H20C H 0.500357 0.550001 0.356168 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7964(3) 0.55127(11) 0.8325(2) 0.0231(6) Uani 1 1 d . . . . .
H5 H 0.882098 0.533779 0.833512 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6725(2) 0.65013(10) 0.5147(2) 0.0201(6) Uani 1 1 d . . . . .
H18A H 0.755148 0.626243 0.540695 0.030 Uiso 1 1 calc R U . . .
H18B H 0.657702 0.672795 0.570497 0.030 Uiso 1 1 calc R U . . .
H18C H 0.686109 0.675423 0.461706 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3426(3) 0.81579(10) 0.70318(19) 0.0206(6) Uani 1 1 d . . . . .
H30A H 0.377979 0.802389 0.774474 0.025 Uiso 1 1 calc R U . . .
H30B H 0.239477 0.814434 0.681998 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3936(3) 0.87540(11) 0.6928(2) 0.0251(6) Uani 1 1 d . . . . .
H31A H 0.485985 0.882190 0.742376 0.030 Uiso 1 1 calc R U . . .
H31B H 0.327029 0.904102 0.703263 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4023(3) 0.87700(10) 0.5842(2) 0.0245(6) Uani 1 1 d . . . . .
H32A H 0.310412 0.885427 0.535231 0.029 Uiso 1 1 calc R U . . .
H32B H 0.470732 0.905606 0.576485 0.029 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'
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O3 90.69(7) . . ?
O1 Zn1 O2 173.12(7) . . ?
O1 Zn1 O3 96.19(7) . . ?
C16 O2 Zn1 128.01(14) . . ?
C1 O1 Zn1 135.36(14) . . ?
C33 O3 Zn1 123.32(14) . . ?
C30 O3 Zn1 126.52(14) . . ?
C30 O3 C33 110.16(17) . . ?
C2 C7 H7 118.8 . . ?
C2 C7 C6 122.5(2) . . ?
C6 C7 H7 118.8 . . ?
C21 C22 H22 118.9 . . ?
C00 C22 H22 118.9 . . ?
C00 C22 C21 122.3(2) . . ?
C21 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C21 121.9(2) . . ?
C22 C21 C25 116.2(2) . . ?
C22 C21 C16 118.7(2) . . ?
C25 C21 C16 125.0(2) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
C22 C00 H00 119.9 . . ?
C23 C00 C22 120.2(2) . . ?
C23 C00 H00 119.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C7 C2 C1 119.1(2) . . ?
C7 C2 C3 116.1(2) . . ?
C3 C2 C1 124.7(2) . . ?
O2 C16 C21 108.59(17) . . ?
O2 C16 C17 106.49(17) . . ?
O2 C16 C26 106.25(17) . . ?
C21 C16 C17 112.75(18) . . ?
C21 C16 C26 106.57(18) . . ?
C26 C16 C17 115.82(18) . . ?
O1 C1 C2 109.37(18) . . ?
O1 C1 C15 107.35(18) . . ?
O1 C1 C11 105.21(17) . . ?
C2 C1 C15 112.53(18) . . ?
C2 C1 C11 106.04(18) . . ?
C11 C1 C15 115.99(18) . . ?
C00 C23 H23 120.5 . . ?
C00 C23 C24 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C8 C15 C1 109.89(18) . . ?
C8 C15 C9 105.31(19) . . ?
C8 C15 C10 107.0(2) . . ?
C9 C15 C1 110.80(19) . . ?
C10 C15 C1 117.4(2) . . ?
C10 C15 C9 105.66(19) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
O3 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
O3 C33 C32 106.0(2) . . ?
H33A C33 H33B 108.7 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C15 C8 H8A 109.5 . . ?
C15 C8 H8B 109.5 . . ?
C15 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C19 C17 C16 108.78(18) . . ?
C19 C17 C20 107.32(19) . . ?
C19 C17 C18 105.56(19) . . ?
C20 C17 C16 117.36(19) . . ?
C20 C17 C18 106.29(19) . . ?
C18 C17 C16 110.85(18) . . ?
C29 C26 C16 114.43(18) . . ?
C29 C26 C28 106.12(19) . . ?
C28 C26 C16 109.14(18) . . ?
C27 C26 C29 108.94(19) . . ?
C27 C26 C16 112.43(19) . . ?
C27 C26 C28 105.18(18) . . ?
C14 C11 C1 114.84(19) . . ?
C14 C11 C12 108.48(19) . . ?
C13 C11 C1 109.56(18) . . ?
C13 C11 C14 106.07(19) . . ?
C13 C11 C12 105.32(19) . . ?
C12 C11 C1 111.99(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 H10A 109.5 . . ?
C15 C10 H10B 109.5 . . ?
C15 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
O3 C30 C31 104.9(2) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C30 C31 C32 103.5(2) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C33 C32 C31 102.6(2) . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
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
Zn1 O2 1.8247(16) . ?
Zn1 O1 1.8186(16) . ?
Zn1 O3 2.0936(15) . ?
O2 C16 1.413(3) . ?
O1 C1 1.408(3) . ?
O3 C33 1.454(3) . ?
O3 C30 1.448(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.390(3) . ?
C7 C6 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.399(3) . ?
C22 C00 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C21 1.400(3) . ?
C25 C24 1.386(3) . ?
C21 C16 1.555(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C26 1.539(3) . ?
C00 H00 0.9500 . ?
C00 C23 1.383(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.540(3) . ?
C2 C1 1.557(3) . ?
C2 C3 1.407(3) . ?
C16 C17 1.625(3) . ?
C16 C26 1.598(3) . ?
C1 C15 1.616(3) . ?
C1 C11 1.606(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.544(3) . ?
C24 H24 0.9500 . ?
C15 C8 1.537(3) . ?
C15 C9 1.551(3) . ?
C15 C10 1.548(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.535(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.541(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C4 C5 1.384(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.536(3) . ?
C3 H3 0.9500 . ?
C17 C20 1.541(3) . ?
C17 C18 1.546(3) . ?
C11 C12 1.543(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
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
Zn1 O2 C16 C21 45.4(2) . . . . ?
Zn1 O2 C16 C17 -76.3(2) . . . . ?
Zn1 O2 C16 C26 159.68(13) . . . . ?
Zn1 O1 C1 C2 44.5(3) . . . . ?
Zn1 O1 C1 C15 -77.9(2) . . . . ?
Zn1 O1 C1 C11 158.02(15) . . . . ?
Zn1 O3 C33 C32 169.25(15) . . . . ?
Zn1 O3 C30 C31 167.92(15) . . . . ?
O2 C16 C17 C19 79.8(2) . . . . ?
O2 C16 C17 C20 -158.19(19) . . . . ?
O2 C16 C17 C18 -35.8(2) . . . . ?
O2 C16 C26 C29 -169.23(18) . . . . ?
O2 C16 C26 C28 -50.5(2) . . . . ?
O2 C16 C26 C27 65.8(2) . . . . ?
O1 C1 C15 C8 80.1(2) . . . . ?
O1 C1 C15 C9 -35.9(2) . . . . ?
O1 C1 C15 C10 -157.39(19) . . . . ?
O1 C1 C11 C14 -169.30(18) . . . . ?
O1 C1 C11 C13 -50.1(2) . . . . ?
O1 C1 C11 C12 66.4(2) . . . . ?
O3 Zn1 O2 C16 -167.09(17) . . . . ?
O3 Zn1 O1 C1 -166.2(2) . . . . ?
O3 C33 C32 C31 28.3(2) . . . . ?
O3 C30 C31 C32 30.5(2) . . . . ?
C7 C2 C1 O1 23.3(3) . . . . ?
C7 C2 C1 C15 142.5(2) . . . . ?
C7 C2 C1 C11 -89.7(2) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
C7 C6 C5 C4 -1.0(4) . . . . ?
C22 C21 C16 O2 22.6(3) . . . . ?
C22 C21 C16 C17 140.3(2) . . . . ?
C22 C21 C16 C26 -91.5(2) . . . . ?
C22 C00 C23 C24 -1.5(4) . . . . ?
C25 C21 C16 O2 -159.9(2) . . . . ?
C25 C21 C16 C17 -42.1(3) . . . . ?
C25 C21 C16 C26 86.0(3) . . . . ?
C21 C22 C00 C23 0.5(4) . . . . ?
C21 C25 C24 C23 1.4(4) . . . . ?
C21 C16 C17 C19 -39.2(2) . . . . ?
C21 C16 C17 C20 82.8(2) . . . . ?
C21 C16 C17 C18 -154.84(19) . . . . ?
C21 C16 C26 C29 -53.5(2) . . . . ?
C21 C16 C26 C28 65.2(2) . . . . ?
C21 C16 C26 C27 -178.53(18) . . . . ?
C00 C22 C21 C25 1.3(3) . . . . ?
C00 C22 C21 C16 179.1(2) . . . . ?
C00 C23 C24 C25 0.5(4) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
C2 C1 C15 C8 -40.3(3) . . . . ?
C2 C1 C15 C9 -156.29(19) . . . . ?
C2 C1 C15 C10 82.2(2) . . . . ?
C2 C1 C11 C14 -53.5(2) . . . . ?
C2 C1 C11 C13 65.8(2) . . . . ?
C2 C1 C11 C12 -177.77(18) . . . . ?
C1 C2 C3 C4 -178.5(2) . . . . ?
C24 C25 C21 C22 -2.3(3) . . . . ?
C24 C25 C21 C16 -179.9(2) . . . . ?
C15 C1 C11 C14 72.2(2) . . . . ?
C15 C1 C11 C13 -168.53(19) . . . . ?
C15 C1 C11 C12 -52.1(3) . . . . ?
C6 C7 C2 C1 178.2(2) . . . . ?
C6 C7 C2 C3 1.0(3) . . . . ?
C33 O3 C30 C31 -13.1(3) . . . . ?
C3 C2 C1 O1 -159.8(2) . . . . ?
C3 C2 C1 C15 -40.6(3) . . . . ?
C3 C2 C1 C11 87.2(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C17 C16 C26 C29 72.8(2) . . . . ?
C17 C16 C26 C28 -168.51(18) . . . . ?
C17 C16 C26 C27 -52.2(3) . . . . ?
C26 C16 C17 C19 -162.33(18) . . . . ?
C26 C16 C17 C20 -40.3(3) . . . . ?
C26 C16 C17 C18 82.0(2) . . . . ?
C11 C1 C15 C8 -162.67(19) . . . . ?
C11 C1 C15 C9 81.4(2) . . . . ?
C11 C1 C15 C10 -40.1(3) . . . . ?
C5 C4 C3 C2 0.9(4) . . . . ?
C30 O3 C33 C32 -9.7(3) . . . . ?
C30 C31 C32 C33 -35.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343830
