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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cdyb003a
_database_code_depnum_ccdc_archive 'CCDC 2088849'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_cdyb003a            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01512 Ang.  
RESPONSE: The C-C bond precision decreases toward the
methyl termini of the oleate chains.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 O4 Zn'
_chemical_formula_sum            'C36 H66 O4 Zn'
_chemical_formula_weight         628.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   41.827(3)
_cell_length_b                   4.6881(3)
_cell_length_c                   9.2475(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.714(4)
_cell_angle_gamma                90
_cell_volume                     1813.22(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7557
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      73.85

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.190
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            21258
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         75.289
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             6535
_reflns_number_gt                5951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.780
_reflns_Friedel_fraction_full    0.819

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1312P)²+1.6730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_abs_structure_details 
; 
 Flack x determined using 2250 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6535
_refine_ls_number_parameters     372
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.50471(3) 0.06140(17) 0.65117(7) 0.0177(2) Uani 1 1 d . . . . .
O1 O 0.51558(13) 0.4625(11) 0.6286(6) 0.0241(11) Uani 1 1 d . . . . .
O2 O 0.54366(12) 0.8528(11) 0.6040(6) 0.0212(10) Uani 1 1 d . . . . .
O3 O 0.49452(12) 0.0326(11) 0.8567(5) 0.0217(11) Uani 1 1 d . . . . .
O4 O 0.46597(13) 0.0800(12) 1.0536(6) 0.0253(12) Uani 1 1 d . . . . .
C1 C 0.53957(16) 0.5927(15) 0.5794(8) 0.0181(14) Uani 1 1 d . . . . .
C2 C 0.56382(17) 0.4401(15) 0.4866(9) 0.0183(15) Uani 1 1 d . . . . .
H2A H 0.552215 0.329112 0.411539 0.022 Uiso 1 1 calc R U . . .
H2B H 0.575832 0.303206 0.548025 0.022 Uiso 1 1 calc R U . . .
C3 C 0.58756(17) 0.6362(16) 0.4128(8) 0.0204(14) Uani 1 1 d . . . . .
H3A H 0.598041 0.759183 0.486313 0.025 Uiso 1 1 calc R U . . .
H3B H 0.575935 0.761290 0.343726 0.025 Uiso 1 1 calc R U . . .
C4 C 0.61309(17) 0.4685(17) 0.3319(9) 0.0237(16) Uani 1 1 d . . . . .
H4A H 0.624128 0.339130 0.400827 0.028 Uiso 1 1 calc R U . . .
H4B H 0.602485 0.348884 0.257201 0.028 Uiso 1 1 calc R U . . .
C5 C 0.63776(18) 0.6552(19) 0.2598(9) 0.0262(16) Uani 1 1 d . . . . .
H5A H 0.648268 0.775501 0.334465 0.031 Uiso 1 1 calc R U . . .
H5B H 0.626723 0.783778 0.190547 0.031 Uiso 1 1 calc R U . . .
C6 C 0.66340(17) 0.4885(17) 0.1796(9) 0.0235(16) Uani 1 1 d . . . . .
H6A H 0.674429 0.359438 0.248746 0.028 Uiso 1 1 calc R U . . .
H6B H 0.652936 0.368763 0.104622 0.028 Uiso 1 1 calc R U . . .
C7 C 0.68821(18) 0.6783(19) 0.1079(9) 0.0277(17) Uani 1 1 d . . . . .
H7A H 0.698569 0.799688 0.182477 0.033 Uiso 1 1 calc R U . . .
H7B H 0.677293 0.805490 0.037518 0.033 Uiso 1 1 calc R U . . .
C8 C 0.71391(18) 0.5073(19) 0.0297(11) 0.0317(19) Uani 1 1 d . . . . .
H8A H 0.726604 0.397232 0.101549 0.038 Uiso 1 1 calc R U . . .
H8B H 0.703517 0.369954 -0.037204 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7362(2) 0.701(2) -0.0554(10) 0.0338(19) Uani 1 1 d . . . . .
H9 H 0.726307 0.838977 -0.116459 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7675(2) 0.696(2) -0.0529(9) 0.0333(19) Uani 1 1 d . . . . .
H10 H 0.777556 0.829066 -0.115342 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7897(2) 0.512(2) 0.0342(12) 0.037(2) Uani 1 1 d . . . . .
H11A H 0.800094 0.373253 -0.030742 0.045 Uiso 1 1 calc R U . . .
H11B H 0.777218 0.403620 0.105786 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8153(2) 0.682(2) 0.1127(11) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.804813 0.807481 0.184031 0.048 Uiso 1 1 calc R U . . .
H12B H 0.826126 0.805600 0.041898 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8405(2) 0.5017(19) 0.1915(11) 0.034(2) Uani 1 1 d . . . . .
H13A H 0.829640 0.378659 0.262721 0.041 Uiso 1 1 calc R U . . .
H13B H 0.850872 0.375400 0.120295 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8660(2) 0.673(2) 0.2692(11) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.855693 0.797024 0.341484 0.047 Uiso 1 1 calc R U . . .
H14B H 0.876684 0.797991 0.198255 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8914(2) 0.491(2) 0.3456(12) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.880707 0.368727 0.417590 0.047 Uiso 1 1 calc R U . . .
H15B H 0.901374 0.364719 0.273496 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9174(2) 0.660(3) 0.4216(12) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.907284 0.791993 0.490933 0.058 Uiso 1 1 calc R U . . .
H16B H 0.928550 0.777080 0.348919 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9423(3) 0.480(3) 0.5037(17) 0.060(3) Uani 1 1 d . . . . .
H17A H 0.931317 0.366095 0.578194 0.071 Uiso 1 1 calc R U . . .
H17B H 0.952174 0.344665 0.435013 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9681(3) 0.648(4) 0.5747(17) 0.078(4) Uani 1 1 d . . . . .
H18A H 0.980799 0.743848 0.500894 0.117 Uiso 1 1 calc R U . . .
H18B H 0.981842 0.520575 0.631773 0.117 Uiso 1 1 calc R U . . .
H18C H 0.958562 0.791029 0.638428 0.117 Uiso 1 1 calc R U . . .
C19 C 0.46983(18) 0.1262(16) 0.9210(8) 0.0209(15) Uani 1 1 d . . . . .
C20 C 0.44582(18) 0.2997(18) 0.8394(8) 0.0237(16) Uani 1 1 d . . . . .
H20A H 0.436173 0.178986 0.762646 0.028 Uiso 1 1 calc R U . . .
H20B H 0.457065 0.458820 0.791450 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4191(2) 0.423(2) 0.9301(10) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.428319 0.562433 0.999444 0.042 Uiso 1 1 calc R U . . .
H21B H 0.409269 0.267643 0.986832 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3929(2) 0.571(2) 0.8405(10) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.402614 0.727536 0.784023 0.046 Uiso 1 1 calc R U . . .
H22B H 0.383606 0.432534 0.771064 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3660(2) 0.695(2) 0.9320(10) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.356593 0.539567 0.990427 0.049 Uiso 1 1 calc R U . . .
H23B H 0.375148 0.837228 0.999781 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3395(2) 0.836(3) 0.8436(12) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.329838 0.692740 0.777372 0.058 Uiso 1 1 calc R U . . .
H24B H 0.348781 0.989075 0.783782 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3132(3) 0.962(3) 0.9379(15) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.305034 0.810612 1.001927 0.070 Uiso 1 1 calc R U . . .
H25B H 0.322851 1.111898 1.000286 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2852(3) 1.092(3) 0.8546(16) 0.067(4) Uani 1 1 d . . . . .
H26A H 0.273576 0.938163 0.802430 0.080 Uiso 1 1 calc R U . . .
H26B H 0.293400 1.226838 0.781665 0.080 Uiso 1 1 calc R U . . .
C27 C 0.2617(3) 1.249(4) 0.9530(17) 0.076(4) Uani 1 1 d . . . . .
H27 H 0.270724 1.383107 1.019031 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2308(3) 1.219(4) 0.9554(19) 0.082(5) Uani 1 1 d . . . . .
H28 H 0.220421 1.334845 1.024704 0.098 Uiso 1 1 calc R U . . .
C29 C 0.2088(3) 1.033(3) 0.8685(19) 0.069(4) Uani 1 1 d . . . . .
H29A H 0.199119 0.890303 0.933381 0.083 Uiso 1 1 calc R U . . .
H29B H 0.221456 0.929009 0.795774 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1823(3) 1.195(4) 0.7914(17) 0.073(4) Uani 1 1 d . . . . .
H30A H 0.171451 1.317002 0.862836 0.088 Uiso 1 1 calc R U . . .
H30B H 0.192079 1.321796 0.718781 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1575(3) 1.013(3) 0.7163(19) 0.066(4) Uani 1 1 d . . . . .
H31A H 0.147840 0.884287 0.788765 0.079 Uiso 1 1 calc R U . . .
H31B H 0.168333 0.891153 0.644317 0.079 Uiso 1 1 calc R U . . .
C32 C 0.1307(3) 1.175(3) 0.6396(16) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.119781 1.296739 0.711432 0.080 Uiso 1 1 calc R U . . .
H32B H 0.140279 1.303495 0.566885 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1063(3) 0.992(3) 0.566(2) 0.071(4) Uani 1 1 d . . . . .
H33A H 0.096731 0.863730 0.638463 0.085 Uiso 1 1 calc R U . . .
H33B H 0.117174 0.871393 0.493704 0.085 Uiso 1 1 calc R U . . .
C34 C 0.0796(3) 1.157(4) 0.4901(16) 0.073(4) Uani 1 1 d . . . . .
H34A H 0.068309 1.272877 0.562725 0.087 Uiso 1 1 calc R U . . .
H34B H 0.089209 1.289059 0.419473 0.087 Uiso 1 1 calc R U . . .
C35 C 0.0555(3) 0.971(4) 0.412(2) 0.082(5) Uani 1 1 d . . . . .
H35A H 0.045529 0.841110 0.482966 0.099 Uiso 1 1 calc R U . . .
H35B H 0.066852 0.851281 0.340771 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0288(4) 1.142(5) 0.3325(19) 0.100(6) Uani 1 1 d . . . . .
H36A H 0.038374 1.261882 0.257863 0.150 Uiso 1 1 calc R U . . .
H36B H 0.017604 1.262042 0.402033 0.150 Uiso 1 1 calc R U . . .
H36C H 0.013621 1.008730 0.287211 0.150 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
Zn1 O1 1.946(5) . ?
Zn1 O2 1.954(5) 1_545 ?
Zn1 O3 1.958(5) . ?
Zn1 O4 1.960(5) 2_554 ?
O1 C1 1.264(9) . ?
O2 C1 1.251(9) . ?
O3 C19 1.276(9) . ?
O4 C19 1.257(9) . ?
C1 C2 1.516(9) . ?
C2 C3 1.521(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.529(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.311(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.497(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.509(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.529(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.481(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.490(11) . ?
C20 C21 1.522(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.532(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.530(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.535(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.301(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.49(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.51(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.51(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.524(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.49(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.52(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.51(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.55(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 Zn1 O2 105.3(2) . 1_545 ?
O1 Zn1 O3 103.0(2) . . ?
O2 Zn1 O3 112.0(2) 1_545 . ?
O1 Zn1 O4 118.1(2) . 2_554 ?
O2 Zn1 O4 114.5(2) 1_545 2_554 ?
O3 Zn1 O4 103.6(2) . 2_554 ?
C1 O1 Zn1 133.8(5) . . ?
C1 O2 Zn1 114.6(5) . 1_565 ?
C19 O3 Zn1 128.0(5) . . ?
C19 O4 Zn1 113.1(5) . 2 ?
O2 C1 O1 120.8(7) . . ?
O2 C1 C2 118.1(6) . . ?
O1 C1 C2 121.0(6) . . ?
C1 C2 C3 114.5(6) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 111.9(6) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 113.7(6) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 113.9(7) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 113.5(7) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 112.7(7) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 111.6(7) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 126.7(8) . . ?
C10 C9 H9 116.6 . . ?
C8 C9 H9 116.6 . . ?
C9 C10 C11 129.3(9) . . ?
C9 C10 H10 115.4 . . ?
C11 C10 H10 115.4 . . ?
C10 C11 C12 112.7(8) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 114.7(8) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 114.4(8) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 114.1(8) . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 114.6(8) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 115.1(10) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 114.3(12) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 O3 120.6(7) . . ?
O4 C19 C20 119.6(7) . . ?
O3 C19 C20 119.7(6) . . ?
C19 C20 C21 115.1(6) . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 113.6(7) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 113.5(8) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 113.8(8) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 112.7(9) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 114.9(11) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 112.7(12) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 126.8(16) . . ?
C28 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
C27 C28 C29 131.3(15) . . ?
C27 C28 H28 114.3 . . ?
C29 C28 H28 114.3 . . ?
C28 C29 C30 113.9(12) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 115.5(13) . . ?
C31 C30 H30A 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 115.4(12) . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 114.7(13) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 114.4(13) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 114.2(15) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 113.6(15) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 C1 O1 -22.9(9) 1_565 . . . ?
Zn1 O2 C1 C2 155.9(5) 1_565 . . . ?
Zn1 O1 C1 O2 -165.0(6) . . . . ?
Zn1 O1 C1 C2 16.2(11) . . . . ?
O2 C1 C2 C3 -9.9(10) . . . . ?
O1 C1 C2 C3 168.9(7) . . . . ?
C1 C2 C3 C4 175.0(6) . . . . ?
C2 C3 C4 C5 -178.5(7) . . . . ?
C3 C4 C5 C6 179.7(7) . . . . ?
C4 C5 C6 C7 -179.8(7) . . . . ?
C5 C6 C7 C8 179.3(7) . . . . ?
C6 C7 C8 C9 173.5(7) . . . . ?
C7 C8 C9 C10 130.9(10) . . . . ?
C8 C9 C10 C11 -1.9(17) . . . . ?
C9 C10 C11 C12 -129.7(11) . . . . ?
C10 C11 C12 C13 -174.4(8) . . . . ?
C11 C12 C13 C14 179.7(8) . . . . ?
C12 C13 C14 C15 -179.2(8) . . . . ?
C13 C14 C15 C16 179.0(9) . . . . ?
C14 C15 C16 C17 177.8(10) . . . . ?
C15 C16 C17 C18 178.7(11) . . . . ?
Zn1 O4 C19 O3 13.2(9) 2 . . . ?
Zn1 O4 C19 C20 -164.8(5) 2 . . . ?
Zn1 O3 C19 O4 176.9(5) . . . . ?
Zn1 O3 C19 C20 -5.1(10) . . . . ?
O4 C19 C20 C21 3.6(11) . . . . ?
O3 C19 C20 C21 -174.4(7) . . . . ?
C19 C20 C21 C22 -173.5(8) . . . . ?
C20 C21 C22 C23 179.9(8) . . . . ?
C21 C22 C23 C24 -178.6(10) . . . . ?
C22 C23 C24 C25 -178.8(10) . . . . ?
C23 C24 C25 C26 -176.8(12) . . . . ?
C24 C25 C26 C27 -172.6(12) . . . . ?
C25 C26 C27 C28 -130.2(18) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 -125(2) . . . . ?
C28 C29 C30 C31 -173.4(13) . . . . ?
C29 C30 C31 C32 179.6(13) . . . . ?
C30 C31 C32 C33 -180.0(13) . . . . ?
C31 C32 C33 C34 179.8(12) . . . . ?
C32 C33 C34 C35 178.3(13) . . . . ?
C33 C34 C35 C36 -178.8(13) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_cdyb008a
_database_code_depnum_ccdc_archive 'CCDC 2088851'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H34 O4 Zn'
_chemical_formula_sum            'C18 H34 O4 Zn'
_chemical_formula_weight         379.82
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   23.001(3)
_cell_length_b                   4.6615(7)
_cell_length_c                   9.2225(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.957(3)
_cell_angle_gamma                90
_cell_volume                     983.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.77
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.6637.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -2.00 0.2900
-2.00 3.00 2.00 0.0760
2.00 3.00 2.00 0.0800
2.00 1.00 1.00 0.1180
3.00 2.00 0.00 0.0830
2.00 -1.00 0.00 0.0450
-2.00 1.00 0.00 0.0810
2.00 0.00 -1.00 0.2290
-3.00 0.00 -1.00 0.2010
1.00 0.00 0.00 0.0190
-7.00 -1.00 0.00 0.0340
-7.00 1.00 1.00 0.0780
7.00 0.00 -1.00 0.0940

_exptl_crystal_size_max          0.751
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7412
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        58.996
_diffrn_reflns_theta_max         58.996
_diffrn_reflns_theta_min         3.864
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2663
_reflns_number_total             2695
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+4.5399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(8)
 0.09(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.84668(4) 0.0609(2) 0.86854(5) 0.0179(4) Uani 1 1 d . . . . .
O1 O 0.7750(3) -0.0780(14) 0.9451(6) 0.0219(15) Uani 1 1 d . . . . .
O2 O 0.8281(3) -0.0345(13) 1.1557(6) 0.0198(14) Uani 1 1 d . . . . .
O3 O 0.8667(3) 0.4645(14) 0.8986(6) 0.0228(16) Uani 1 1 d . . . . .
O4 O 0.9181(3) 0.8556(13) 0.9368(6) 0.0205(14) Uani 1 1 d . . . . .
C1 C 0.3891(5) -1.140(4) 0.9688(13) 0.052(4) Uani 1 1 d . . . . .
H1A H 0.403416 -1.284265 0.904171 0.079 Uiso 1 1 calc R U . . .
H1B H 0.371500 -0.980125 0.910447 0.079 Uiso 1 1 calc R U . . .
H1C H 0.359600 -1.225940 1.024850 0.079 Uiso 1 1 calc R U . . .
C2 C 0.4400(5) -1.028(3) 1.0735(13) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.425207 -0.879652 1.137212 0.059 Uiso 1 1 calc R U . . .
H2B H 0.455731 -1.187727 1.136576 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4891(5) -0.901(3) 0.9974(11) 0.037(3) Uani 1 1 d . . . . .
H3A H 0.473556 -0.737425 0.936905 0.045 Uiso 1 1 calc R U . . .
H3B H 0.502834 -1.047462 0.930999 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5413(4) -0.798(3) 1.0999(11) 0.037(3) Uani 1 1 d . . . . .
H4A H 0.527397 -0.657268 1.169110 0.045 Uiso 1 1 calc R U . . .
H4B H 0.558077 -0.962901 1.157197 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5882(4) -0.661(2) 1.0230(10) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.571257 -0.496946 0.965330 0.035 Uiso 1 1 calc R U . . .
H5B H 0.602008 -0.802239 0.953797 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6410(4) -0.555(2) 1.1239(10) 0.029(2) Uani 1 1 d . . . . .
H6A H 0.627016 -0.419773 1.195346 0.035 Uiso 1 1 calc R U . . .
H6B H 0.658794 -0.721086 1.179024 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6871(4) -0.410(2) 1.0472(10) 0.026(2) Uani 1 1 d . . . . .
H7A H 0.669025 -0.249429 0.988280 0.032 Uiso 1 1 calc R U . . .
H7B H 0.702629 -0.548133 0.979368 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7376(4) -0.294(2) 1.1497(10) 0.025(2) Uani 1 1 d . . . . .
H8A H 0.721307 -0.167761 1.221886 0.030 Uiso 1 1 calc R U . . .
H8B H 0.756836 -0.457263 1.203746 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7830(4) -0.130(2) 1.0808(9) 0.020(2) Uani 1 1 d . . . . .
C10 C 0.9104(4) 0.593(2) 0.9594(9) 0.019(2) Uani 1 1 d . . . . .
C11 C 0.9551(4) 0.4357(19) 1.0633(11) 0.019(2) Uani 1 1 d . . . . .
H11A H 0.976879 0.300060 1.006358 0.023 Uiso 1 1 calc R U . . .
H11B H 0.934146 0.321459 1.131887 0.023 Uiso 1 1 calc R U . . .
C12 C 0.9991(4) 0.631(2) 1.1515(10) 0.021(2) Uani 1 1 d . . . . .
H12A H 1.018752 0.754865 1.084190 0.025 Uiso 1 1 calc R U . . .
H12B H 0.978168 0.756956 1.215256 0.025 Uiso 1 1 calc R U . . .
C13 C 1.0447(4) 0.456(2) 1.2444(10) 0.020(2) Uani 1 1 d . . . . .
H13A H 1.064388 0.326129 1.180205 0.024 Uiso 1 1 calc R U . . .
H13B H 1.024765 0.336311 1.312647 0.024 Uiso 1 1 calc R U . . .
C14 C 1.0910(4) 0.639(2) 1.3321(10) 0.021(2) Uani 1 1 d . . . . .
H14A H 1.110298 0.763086 1.264297 0.025 Uiso 1 1 calc R U . . .
H14B H 1.071520 0.765544 1.398548 0.025 Uiso 1 1 calc R U . . .
C15 C 1.1372(4) 0.462(2) 1.4213(10) 0.021(2) Uani 1 1 d . . . . .
H15A H 1.156177 0.334114 1.354593 0.026 Uiso 1 1 calc R U . . .
H15B H 1.117725 0.339185 1.489254 0.026 Uiso 1 1 calc R U . . .
C16 C 1.1844(4) 0.639(2) 1.5091(10) 0.025(2) Uani 1 1 d . . . . .
H16A H 1.204754 0.758571 1.441359 0.030 Uiso 1 1 calc R U . . .
H16B H 1.165587 0.769906 1.574833 0.030 Uiso 1 1 calc R U . . .
C17 C 1.2291(4) 0.454(2) 1.5994(11) 0.029(2) Uani 1 1 d . . . . .
H17A H 1.247345 0.321040 1.533821 0.035 Uiso 1 1 calc R U . . .
H17B H 1.208782 0.337315 1.668307 0.035 Uiso 1 1 calc R U . . .
C18 C 1.2769(5) 0.630(3) 1.6853(12) 0.039(3) Uani 1 1 d . . . . .
H18A H 1.298605 0.738841 1.617457 0.059 Uiso 1 1 calc R U . . .
H18B H 1.303729 0.501640 1.743583 0.059 Uiso 1 1 calc R U . . .
H18C H 1.259147 0.763809 1.749972 0.059 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
Zn1 O1 1.970(6) . ?
Zn1 O2 1.969(6) 2_554 ?
Zn1 O3 1.950(6) . ?
Zn1 O4 1.949(6) 1_545 ?
O1 C9 1.269(11) . ?
O2 C9 1.267(11) . ?
O3 C10 1.252(11) . ?
O4 C10 1.257(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.531(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.494(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.498(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.489(15) . ?
C10 C11 1.519(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O2 Zn1 O1 103.5(2) 2_554 . ?
O3 Zn1 O1 117.4(3) . . ?
O3 Zn1 O2 103.0(3) . 2_554 ?
O4 Zn1 O1 115.6(3) 1_545 . ?
O4 Zn1 O2 112.3(3) 1_545 2_554 ?
O4 Zn1 O3 104.4(3) 1_545 . ?
C9 O1 Zn1 112.0(6) . . ?
C9 O2 Zn1 127.1(6) . 2 ?
C10 O3 Zn1 133.8(6) . . ?
C10 O4 Zn1 113.8(6) . 1_565 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.6(10) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.4(9) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.7(8) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C4 C5 C6 114.5(8) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.5(8) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.6(8) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 C7 116.2(8) . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
O1 C9 C8 118.9(8) . . ?
O2 C9 O1 119.9(8) . . ?
O2 C9 C8 121.3(8) . . ?
O3 C10 O4 120.8(8) . . ?
O3 C10 C11 120.7(8) . . ?
O4 C10 C11 118.4(8) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C12 114.5(8) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(8) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.7(8) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 113.2(8) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 C16 114.3(8) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.7(9) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 112.9(9) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
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 . . ?

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 O1 C9 O2 15.1(10) . . . . ?
Zn1 O1 C9 C8 -167.1(7) . . . . ?
Zn1 O2 C9 O1 174.8(6) 2 . . . ?
Zn1 O2 C9 C8 -3.0(12) 2 . . . ?
Zn1 O3 C10 O4 164.3(7) . . . . ?
Zn1 O3 C10 C11 -16.3(13) . . . . ?
Zn1 O4 C10 O3 22.3(11) 1_565 . . . ?
Zn1 O4 C10 C11 -157.1(7) 1_565 . . . ?
O3 C10 C11 C12 -168.5(8) . . . . ?
O4 C10 C11 C12 11.0(13) . . . . ?
C1 C2 C3 C4 -178.0(12) . . . . ?
C2 C3 C4 C5 -177.5(11) . . . . ?
C3 C4 C5 C6 179.9(10) . . . . ?
C4 C5 C6 C7 -178.0(10) . . . . ?
C5 C6 C7 C8 177.2(9) . . . . ?
C6 C7 C8 C9 -176.1(9) . . . . ?
C7 C8 C9 O1 5.3(13) . . . . ?
C7 C8 C9 O2 -176.9(9) . . . . ?
C10 C11 C12 C13 -176.0(8) . . . . ?
C11 C12 C13 C14 178.4(8) . . . . ?
C12 C13 C14 C15 -178.4(8) . . . . ?
C13 C14 C15 C16 179.5(8) . . . . ?
C14 C15 C16 C17 178.8(8) . . . . ?
C15 C16 C17 C18 179.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(8)
2 0.09(8)

_vrf_THETM01_cdyb008a            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This compound consistently deposits as thin plates. The data herein
represent the best of several trials.
;
####################################################################### 
# 
# 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_cdyb007
_database_code_depnum_ccdc_archive 'CCDC 2088850'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H38 O4 Zn'
_chemical_formula_sum            'C20 H38 O4 Zn'
_chemical_formula_weight         407.87
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   7.7771(6)
_cell_length_b                   5.5309(4)
_cell_length_c                   24.5099(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.418(3)
_cell_angle_gamma                90
_cell_volume                     1053.34(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      69.31
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.8277.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 2.00 0.6120
0.00 -1.00 -2.00 0.2510
-3.00 0.00 1.00 0.0260
0.00 0.00 1.00 0.0120
0.00 0.00 -1.00 0.0980
1.00 1.00 8.00 0.2510
-1.00 -1.00 -8.00 0.1240
2.00 0.00 -1.00 0.0160

_exptl_crystal_size_max          1.432
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6074
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.304
_diffrn_reflns_theta_min         3.610
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                1822
_reflns_number_total             1839
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.4092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(6)
 0.18(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 1.17666(16) 0.500000 0.0172(2) Uani 1 2 d S T P . .
O1 O 0.5572(4) 0.9784(6) 0.43817(14) 0.0226(8) Uani 1 1 d . . . . .
O2 O 0.8113(4) 0.8880(6) 0.47543(14) 0.0198(8) Uani 1 1 d . . . . .
C1 C 0.6921(6) 0.8509(9) 0.4399(2) 0.0168(10) Uani 1 1 d . . . . .
C2 C 0.7074(5) 0.6556(14) 0.39718(18) 0.0181(11) Uani 1 1 d . . . . .
H2A H 0.713512 0.496889 0.415832 0.022 Uiso 1 1 calc R U . . .
H2B H 0.816950 0.678953 0.378723 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5607(5) 0.6481(13) 0.35378(19) 0.0198(12) Uani 1 1 d . . . . .
H3A H 0.450237 0.623880 0.371706 0.024 Uiso 1 1 calc R U . . .
H3B H 0.554647 0.804800 0.334274 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5859(6) 0.4460(9) 0.3130(2) 0.0195(10) Uani 1 1 d . . . . .
H4A H 0.590707 0.289900 0.332743 0.023 Uiso 1 1 calc R U . . .
H4B H 0.697730 0.469296 0.295888 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4434(6) 0.4334(9) 0.2680(2) 0.0198(10) Uani 1 1 d . . . . .
H5A H 0.331929 0.406580 0.285145 0.024 Uiso 1 1 calc R U . . .
H5B H 0.436832 0.590891 0.248893 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4698(6) 0.2353(8) 0.2264(2) 0.0215(12) Uani 1 1 d . . . . .
H6A H 0.474384 0.077441 0.245467 0.026 Uiso 1 1 calc R U . . .
H6B H 0.582165 0.260455 0.209747 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3293(6) 0.2255(9) 0.1811(2) 0.0211(13) Uani 1 1 d . . . . .
H7A H 0.323304 0.384014 0.162384 0.025 Uiso 1 1 calc R U . . .
H7B H 0.217085 0.197244 0.197660 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3586(7) 0.0281(9) 0.1389(2) 0.0227(11) Uani 1 1 d . . . . .
H8A H 0.471040 0.055696 0.122458 0.027 Uiso 1 1 calc R U . . .
H8B H 0.363745 -0.130625 0.157539 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2185(7) 0.0200(10) 0.0935(2) 0.0263(12) Uani 1 1 d . . . . .
H9A H 0.212672 0.178982 0.074982 0.032 Uiso 1 1 calc R U . . .
H9B H 0.106056 -0.009016 0.109869 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2494(8) -0.1762(11) 0.0514(2) 0.0350(14) Uani 1 1 d . . . . .
H10A H 0.156653 -0.172666 0.023046 0.053 Uiso 1 1 calc R U . . .
H10B H 0.251663 -0.334652 0.069260 0.053 Uiso 1 1 calc R U . . .
H10C H 0.359889 -0.147317 0.034668 0.053 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
Zn1 O1 1.937(3) 2_656 ?
Zn1 O1 1.937(3) . ?
Zn1 O2 1.951(3) 4_656 ?
Zn1 O2 1.951(3) 3_455 ?
O1 C1 1.264(6) . ?
O2 C1 1.262(6) . ?
C1 C2 1.512(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 Zn1 O1 111.1(2) 2_656 . ?
O1 Zn1 O2 112.71(15) . 4_656 ?
O1 Zn1 O2 106.98(14) 2_656 4_656 ?
O1 Zn1 O2 106.98(14) . 3_455 ?
O1 Zn1 O2 112.71(14) 2_656 3_455 ?
O2 Zn1 O2 106.39(19) 4_656 3_455 ?
C1 O1 Zn1 120.5(3) . . ?
C1 O2 Zn1 129.5(3) . 3_545 ?
O1 C1 C2 117.7(4) . . ?
O2 C1 O1 121.1(4) . . ?
O2 C1 C2 121.1(4) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C1 C2 C3 115.0(5) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(5) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.5(4) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.8(4) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.7(4) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.3(4) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.1(4) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 112.8(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Zn1 O1 C1 O2 -16.2(6) . . . . ?
Zn1 O1 C1 C2 165.0(4) . . . . ?
Zn1 O2 C1 O1 162.1(3) 3_545 . . . ?
Zn1 O2 C1 C2 -19.2(7) 3_545 . . . ?
O1 C1 C2 C3 4.3(7) . . . . ?
O2 C1 C2 C3 -174.5(5) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C2 C3 C4 C5 -179.1(5) . . . . ?
C3 C4 C5 C6 178.7(4) . . . . ?
C4 C5 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C8 179.0(4) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C7 C8 C9 C10 179.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(6)
2 0.18(6)

# start Validation Reply Form
_vrf_CRYSS02_cdyb007             
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: Compound consistently deposits as very thin plates, 
roughly 50 microns, that tends to crack into multiple plates 
when attempts to resize the crystal are performed. 
;
