# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Zn
_database_code_depnum_ccdc_archive 'CCDC 2480534'
loop_
_audit_author_name
_audit_author_address
'Dr. P K Sudhadevi Antharjanam'
;SAIF, IIT Madras
India
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H62 N2 O6 Zn2, C7 H8'

_chemical_formula_sum            'C55 H70 N2 O6 Zn2'
_chemical_formula_weight         985.87

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   11.6080(4)
_cell_length_b                   11.6080(4)
_cell_length_c                   33.2403(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3878.9(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9350
_cell_measurement_theta_min      2.3676
_cell_measurement_theta_max      27.343
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.929

_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89516
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12794
_reflns_number_gt                12214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service v8.5.1.2.Release'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+5.9551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.065(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12794
_refine_ls_number_parameters     662
_refine_ls_number_restraints     610
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.001
_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 0.77388(6) 0.93566(7) 0.46520(2) 0.03045(15) Uani 1 1 d . U . . .
Zn2 Zn 0.55911(6) 0.82830(7) 0.52825(2) 0.03039(15) Uani 1 1 d . U . . .
C1 C 0.4119(6) 0.8695(6) 0.44664(18) 0.0298(11) Uani 1 1 d . . . . .
C2 C 0.5005(7) 1.0033(6) 0.4378(2) 0.0392(14) Uani 1 1 d . . . . .
H2 H 0.589611 1.030159 0.430506 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4601(7) 1.0968(7) 0.4396(2) 0.0466(16) Uani 1 1 d . . . . .
H3 H 0.521703 1.187290 0.433693 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3309(7) 1.0596(7) 0.4498(2) 0.0425(16) Uani 1 1 d . . . . .
H4 H 0.303417 1.124094 0.450602 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2418(8) 0.9282(8) 0.4588(2) 0.0473(17) Uani 1 1 d . . . . .
H5 H 0.152503 0.901974 0.465623 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2834(6) 0.8337(6) 0.45784(19) 0.0335(12) Uani 1 1 d . . . . .
H6 H 0.222697 0.744040 0.464968 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4664(5) 0.7718(5) 0.44415(17) 0.0273(11) Uani 1 1 d . . . . .
C8 C 0.5059(6) 0.7665(6) 0.40025(17) 0.0311(11) Uani 1 1 d . . . . .
C9 C 0.4377(7) 0.7812(7) 0.3678(2) 0.0419(15) Uani 1 1 d . . . . .
H9 H 0.368244 0.800276 0.372502 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4714(10) 0.7678(8) 0.3287(2) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.425042 0.778607 0.306790 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5710(9) 0.7390(8) 0.3212(2) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.591610 0.727826 0.294369 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6404(8) 0.7266(7) 0.3528(2) 0.0495(17) Uani 1 1 d . . . . .
H12 H 0.711132 0.709675 0.347796 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6069(6) 0.7388(6) 0.39238(18) 0.0352(12) Uani 1 1 d . . . . .
H13 H 0.653894 0.728043 0.414103 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3595(6) 0.6306(6) 0.45917(19) 0.0313(12) Uani 1 1 d . . . . .
H14 H 0.321800 0.641681 0.484975 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2427(6) 0.5479(6) 0.4303(2) 0.0373(13) Uani 1 1 d . . . . .
H15A H 0.159505 0.492607 0.445525 0.045 Uiso 1 1 calc R U . . .
H15B H 0.228865 0.606458 0.411702 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2845(7) 0.4608(6) 0.4073(2) 0.0399(15) Uani 1 1 d . . . . .
H16A H 0.206316 0.381295 0.396003 0.048 Uiso 1 1 calc R U . . .
H16B H 0.346852 0.511109 0.385263 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3525(6) 0.4221(6) 0.4395(2) 0.0360(13) Uani 1 1 d . . . . .
H17A H 0.287302 0.340785 0.453966 0.043 Uiso 1 1 calc R U . . .
H17B H 0.421960 0.406868 0.427601 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4546(5) 0.5297(6) 0.50374(17) 0.0284(11) Uani 1 1 d . . . . .
C19 C 0.4916(6) 0.3785(7) 0.5479(2) 0.0337(13) Uani 1 1 d . . . . .
C20 C 0.4042(7) 0.3813(8) 0.5816(2) 0.0432(15) Uani 1 1 d . . . . .
H20A H 0.419659 0.344220 0.606185 0.065 Uiso 1 1 calc R U . . .
H20B H 0.310459 0.328142 0.573839 0.065 Uiso 1 1 calc R U . . .
H20C H 0.426228 0.473317 0.586600 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4642(7) 0.2392(6) 0.5404(2) 0.0423(15) Uani 1 1 d . . . . .
H21A H 0.486657 0.205877 0.564477 0.063 Uiso 1 1 calc R U . . .
H21B H 0.518375 0.239558 0.517710 0.063 Uiso 1 1 calc R U . . .
H21C H 0.369786 0.181507 0.534029 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6386(6) 0.4726(6) 0.5555(2) 0.0366(13) Uani 1 1 d . . . . .
H22A H 0.663680 0.451390 0.581440 0.055 Uiso 1 1 calc R U . . .
H22B H 0.656248 0.564472 0.555960 0.055 Uiso 1 1 calc R U . . .
H22C H 0.690867 0.462801 0.534009 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8666(5) 0.9721(5) 0.54945(18) 0.0284(11) Uani 1 1 d . . . . .
C24 C 0.9206(6) 1.1238(5) 0.54681(18) 0.0295(11) Uani 1 1 d . . . . .
C25 C 0.8327(7) 1.1696(6) 0.5558(2) 0.0400(14) Uani 1 1 d . . . . .
H25 H 0.743587 1.107689 0.563157 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8734(7) 1.3038(7) 0.5542(2) 0.0465(16) Uani 1 1 d . . . . .
H26 H 0.812151 1.333035 0.560261 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0016(7) 1.3945(7) 0.5440(2) 0.0433(16) Uani 1 1 d . . . . .
H27 H 1.029167 1.486512 0.543180 0.052 Uiso 1 1 calc R U . . .
C28 C 1.0907(8) 1.3532(8) 0.5349(2) 0.0484(17) Uani 1 1 d . . . . .
H28 H 1.179922 1.416589 0.528113 0.058 Uiso 1 1 calc R U . . .
C29 C 1.0494(6) 1.2167(6) 0.53557(19) 0.0324(12) Uani 1 1 d . . . . .
H29 H 1.110209 1.187969 0.528291 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8270(6) 0.9272(6) 0.59318(18) 0.0318(11) Uani 1 1 d . . . . .
C31 C 0.8948(7) 1.0095(7) 0.6258(2) 0.0423(15) Uani 1 1 d . . . . .
H31 H 0.964328 1.097999 0.621118 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8612(10) 0.9627(9) 0.6649(2) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.907451 1.020267 0.686685 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7624(9) 0.8349(9) 0.6725(2) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.742707 0.803195 0.699429 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6918(8) 0.7526(8) 0.6409(2) 0.0481(17) Uani 1 1 d . . . . .
H34 H 0.620449 0.665219 0.645959 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7257(6) 0.7983(6) 0.60123(18) 0.0356(12) Uani 1 1 d . . . . .
H35 H 0.678819 0.740419 0.579534 0.043 Uiso 1 1 calc R U . . .
C36 C 0.9732(6) 0.9373(6) 0.53435(18) 0.0308(12) Uani 1 1 d . . . . .
H36 H 1.010872 0.986162 0.508556 0.037 Uiso 1 1 calc R U . . .
C37 C 1.0900(6) 0.9721(6) 0.5631(2) 0.0375(13) Uani 1 1 d . . . . .
H37A H 1.173275 0.999876 0.547984 0.045 Uiso 1 1 calc R U . . .
H37B H 1.103720 1.044458 0.581741 0.045 Uiso 1 1 calc R U . . .
C38 C 1.0478(7) 0.8433(7) 0.5861(2) 0.0422(16) Uani 1 1 d . . . . .
H38A H 0.984713 0.830980 0.607917 0.051 Uiso 1 1 calc R U . . .
H38B H 1.125781 0.842212 0.597703 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9810(6) 0.7362(6) 0.5538(2) 0.0360(13) Uani 1 1 d . . . . .
H39A H 1.046845 0.721138 0.539333 0.043 Uiso 1 1 calc R U . . .
H39B H 0.911892 0.651158 0.565593 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8784(5) 0.7416(5) 0.48982(17) 0.0289(11) Uani 1 1 d . . . . .
C41 C 0.8412(6) 0.5535(6) 0.4457(2) 0.0339(13) Uani 1 1 d . . . . .
C42 C 0.9289(7) 0.6435(7) 0.41188(19) 0.0427(15) Uani 1 1 d . . . . .
H42A H 0.914555 0.590431 0.387512 0.064 Uiso 1 1 calc R U . . .
H42B H 1.022529 0.685114 0.419910 0.064 Uiso 1 1 calc R U . . .
H42C H 0.906036 0.712635 0.406508 0.064 Uiso 1 1 calc R U . . .
C43 C 0.8687(7) 0.4417(7) 0.4533(2) 0.0420(15) Uani 1 1 d . . . . .
H43A H 0.845823 0.385622 0.429214 0.063 Uiso 1 1 calc R U . . .
H43B H 0.814897 0.388203 0.476019 0.063 Uiso 1 1 calc R U . . .
H43C H 0.963203 0.478545 0.459459 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6945(6) 0.5002(6) 0.4381(2) 0.0361(13) Uani 1 1 d . . . . .
H44A H 0.668619 0.449931 0.412865 0.054 Uiso 1 1 calc R U . . .
H44B H 0.677307 0.574531 0.436261 0.054 Uiso 1 1 calc R U . . .
H44C H 0.642686 0.441660 0.460338 0.054 Uiso 1 1 calc R U . . .
C45 C 0.8841(9) 1.0748(8) 0.4265(3) 0.057(2) Uani 1 1 d . U . . .
H45A H 0.836236 1.053821 0.400470 0.068 Uiso 1 1 calc R U . . .
H45B H 0.894350 1.160222 0.436081 0.068 Uiso 1 1 calc R U . . .
C45' C 1.0169(11) 1.0930(11) 0.4194(4) 0.103(4) Uani 1 1 d . U . . .
H45C H 1.046368 1.127364 0.392181 0.154 Uiso 1 1 calc R U . . .
H45D H 1.013657 1.007394 0.422360 0.154 Uiso 1 1 calc R U . . .
H45E H 1.079554 1.156362 0.439068 0.154 Uiso 1 1 calc R U . . .
C46 C 0.4481(9) 0.8572(8) 0.5667(3) 0.058(2) Uani 1 1 d . U . . .
H46A H 0.495729 0.884392 0.592744 0.070 Uiso 1 1 calc R U . . .
H46B H 0.437803 0.932092 0.556935 0.070 Uiso 1 1 calc R U . . .
C46' C 0.3154(11) 0.7426(13) 0.5738(4) 0.098(4) Uani 1 1 d . U . . .
H46C H 0.283140 0.751222 0.600201 0.147 Uiso 1 1 calc R U . . .
H46D H 0.320047 0.660665 0.572922 0.147 Uiso 1 1 calc R U . . .
H46E H 0.254336 0.739468 0.552860 0.147 Uiso 1 1 calc R U . . .
N1 N 0.4119(4) 0.5394(5) 0.46675(15) 0.0274(10) Uani 1 1 d . . . . .
N2 N 0.9211(4) 0.7943(5) 0.52667(15) 0.0279(10) Uani 1 1 d . . . . .
O1 O 0.5771(4) 0.8179(4) 0.46943(12) 0.0293(9) Uani 1 1 d . . . . .
O2 O 0.7556(4) 0.9070(4) 0.52409(13) 0.0300(9) Uani 1 1 d . . . . .
O3 O 0.8448(4) 0.7926(4) 0.46297(12) 0.0312(8) Uani 1 1 d . . . . .
O4 O 0.8801(4) 0.6272(4) 0.48478(12) 0.0309(8) Uani 1 1 d . . . . .
O5 O 0.4882(4) 0.6145(4) 0.53050(12) 0.0310(8) Uani 1 1 d . . . . .
O6 O 0.4527(4) 0.4137(4) 0.50880(12) 0.0312(8) Uani 1 1 d . . . . .
C47 C 0.463(2) 1.169(2) 0.6671(7) 0.098(5) Uani 0.573(16) 1 d D U P A 1
H47 H 0.373198 1.099714 0.667848 0.117 Uiso 0.573(16) 1 calc R U P A 1
C48 C 0.498(2) 1.294(2) 0.6807(10) 0.103(5) Uani 0.573(16) 1 d D U P A 1
H48 H 0.431486 1.309237 0.691691 0.123 Uiso 0.573(16) 1 calc R U P A 1
C49 C 0.625(2) 1.396(2) 0.6789(13) 0.101(5) Uani 0.573(16) 1 d D U P A 1
H49 H 0.647363 1.481705 0.688620 0.121 Uiso 0.573(16) 1 calc R U P A 1
C50 C 0.721(2) 1.373(2) 0.6626(12) 0.095(5) Uani 0.573(16) 1 d D U P A 1
C51 C 0.691(2) 1.250(2) 0.6503(7) 0.083(4) Uani 0.573(16) 1 d D U P A 1
H51 H 0.759063 1.234756 0.640277 0.100 Uiso 0.573(16) 1 calc R U P A 1
C52 C 0.561(3) 1.145(2) 0.6523(8) 0.106(5) Uani 0.573(16) 1 d D U P A 1
H52 H 0.539361 1.058706 0.643690 0.127 Uiso 0.573(16) 1 calc R U P A 1
C53 C 0.840(2) 1.501(2) 0.6630(8) 0.104(7) Uani 0.573(16) 1 d D U P A 1
H53A H 0.910836 1.494582 0.677299 0.157 Uiso 0.573(16) 1 calc R U P A 1
H53B H 0.822712 1.565320 0.676686 0.157 Uiso 0.573(16) 1 calc R U P A 1
H53C H 0.868786 1.530289 0.635303 0.157 Uiso 0.573(16) 1 calc R U P A 1
C47' C 0.495(3) 1.252(3) 0.6760(12) 0.098(6) Uani 0.427(16) 1 d D U P A 2
H47' H 0.410720 1.233487 0.685850 0.118 Uiso 0.427(16) 1 calc R U P A 2
C48' C 0.598(3) 1.379(3) 0.6763(14) 0.085(5) Uani 0.427(16) 1 d D U P A 2
H48' H 0.583275 1.448428 0.684572 0.102 Uiso 0.427(16) 1 calc R U P A 2
C49' C 0.727(3) 1.409(3) 0.6646(13) 0.093(6) Uani 0.427(16) 1 d D U P A 2
H49' H 0.800405 1.496407 0.667249 0.112 Uiso 0.427(16) 1 calc R U P A 2
C50' C 0.743(2) 1.305(3) 0.6487(9) 0.087(5) Uani 0.427(16) 1 d D U P A 2
H50' H 0.828215 1.322420 0.639729 0.104 Uiso 0.427(16) 1 calc R U P A 2
C51' C 0.634(3) 1.178(3) 0.6463(8) 0.090(5) Uani 0.427(16) 1 d D U P A 2
H51' H 0.643129 1.109395 0.633831 0.108 Uiso 0.427(16) 1 calc R U P A 2
C52' C 0.512(3) 1.148(2) 0.6615(9) 0.089(6) Uani 0.427(16) 1 d D U P A 2
C53' C 0.398(4) 1.021(3) 0.6617(12) 0.134(12) Uani 0.427(16) 1 d D U P A 2
H53D H 0.415767 0.959242 0.646771 0.201 Uiso 0.427(16) 1 calc R U P A 2
H53E H 0.323937 1.025787 0.648832 0.201 Uiso 0.427(16) 1 calc R U P A 2
H53F H 0.373675 0.990510 0.689457 0.201 Uiso 0.427(16) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C45 1.959(7) . ?
Zn1 O2 1.979(4) . ?
Zn1 O1 1.995(4) . ?
Zn1 O3 2.193(4) . ?
Zn1 Zn2 3.0090(8) . ?
Zn2 C46 1.959(7) . ?
Zn2 O1 1.976(4) . ?
Zn2 O2 1.993(4) . ?
Zn2 O5 2.191(4) . ?
C1 C6 1.384(8) . ?
C1 C2 1.399(8) . ?
C1 C7 1.552(7) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.399(7) . ?
C7 C8 1.540(8) . ?
C7 C14 1.563(8) . ?
C8 C13 1.388(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.388(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.483(7) . ?
C14 C15 1.542(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.528(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.487(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.236(7) . ?
C18 O6 1.347(7) . ?
C18 N1 1.351(7) . ?
C19 O6 1.498(7) . ?
C19 C21 1.505(9) . ?
C19 C22 1.519(9) . ?
C19 C20 1.523(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O2 1.403(7) . ?
C23 C30 1.535(8) . ?
C23 C24 1.547(7) . ?
C23 C36 1.564(8) . ?
C24 C29 1.388(8) . ?
C24 C25 1.400(8) . ?
C25 C26 1.384(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.390(8) . ?
C30 C31 1.398(9) . ?
C31 C32 1.386(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N2 1.477(7) . ?
C36 C37 1.540(8) . ?
C36 H36 1.0000 . ?
C37 C38 1.524(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.527(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N2 1.491(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O3 1.237(7) . ?
C40 N2 1.348(7) . ?
C40 O4 1.348(7) . ?
C41 O4 1.496(8) . ?
C41 C43 1.504(9) . ?
C41 C44 1.513(9) . ?
C41 C42 1.525(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C45' 1.467(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45' H45C 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C46 C46' 1.465(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46' H46C 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C47 C48 1.37(2) . ?
C47 C52 1.38(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.35(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.39(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.35(2) . ?
C50 C53 1.44(2) . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C47' C48' 1.35(2) . ?
C47' C52' 1.40(2) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.41(2) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.41(2) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.39(2) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.38(2) . ?
C51' H51' 0.9500 . ?
C52' C53' 1.40(3) . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 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
C45 Zn1 O2 139.4(3) . . ?
C45 Zn1 O1 131.5(3) . . ?
O2 Zn1 O1 79.93(16) . . ?
C45 Zn1 O3 105.3(3) . . ?
O2 Zn1 O3 87.44(15) . . ?
O1 Zn1 O3 102.61(17) . . ?
C45 Zn1 Zn2 149.7(3) . . ?
O2 Zn1 Zn2 40.92(11) . . ?
O1 Zn1 Zn2 40.51(12) . . ?
O3 Zn1 Zn2 104.90(11) . . ?
C46 Zn2 O1 139.0(3) . . ?
C46 Zn2 O2 131.8(3) . . ?
O1 Zn2 O2 80.06(16) . . ?
C46 Zn2 O5 105.4(3) . . ?
O1 Zn2 O5 87.47(15) . . ?
O2 Zn2 O5 102.55(16) . . ?
C46 Zn2 Zn1 149.7(3) . . ?
O1 Zn2 Zn1 40.98(11) . . ?
O2 Zn2 Zn1 40.58(12) . . ?
O5 Zn2 Zn1 104.90(11) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C7 124.5(5) . . ?
C2 C1 C7 117.2(5) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 C8 110.4(4) . . ?
O1 C7 C1 108.7(4) . . ?
C8 C7 C1 108.5(5) . . ?
O1 C7 C14 107.8(4) . . ?
C8 C7 C14 110.9(5) . . ?
C1 C7 C14 110.5(5) . . ?
C13 C8 C9 118.6(6) . . ?
C13 C8 C7 119.4(5) . . ?
C9 C8 C7 121.9(5) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.1(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.7(6) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N1 C14 C15 102.0(5) . . ?
N1 C14 C7 114.2(5) . . ?
C15 C14 C7 116.4(5) . . ?
N1 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C7 C14 H14 107.9 . . ?
C16 C15 C14 104.6(5) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 103.1(5) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N1 C17 C16 103.2(5) . . ?
N1 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
N1 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
O5 C18 O6 123.2(5) . . ?
O5 C18 N1 124.8(5) . . ?
O6 C18 N1 111.9(5) . . ?
O6 C19 C21 102.6(5) . . ?
O6 C19 C22 109.4(5) . . ?
C21 C19 C22 111.0(5) . . ?
O6 C19 C20 109.8(5) . . ?
C21 C19 C20 111.1(6) . . ?
C22 C19 C20 112.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C30 110.3(5) . . ?
O2 C23 C24 108.7(4) . . ?
C30 C23 C24 108.8(5) . . ?
O2 C23 C36 107.5(5) . . ?
C30 C23 C36 110.9(5) . . ?
C24 C23 C36 110.7(5) . . ?
C29 C24 C25 118.0(5) . . ?
C29 C24 C23 124.5(5) . . ?
C25 C24 C23 117.6(5) . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.8(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.5(6) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 118.1(6) . . ?
C35 C30 C23 119.8(5) . . ?
C31 C30 C23 122.1(5) . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 121.0(6) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N2 C36 C37 102.4(5) . . ?
N2 C36 C23 114.4(5) . . ?
C37 C36 C23 116.1(5) . . ?
N2 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C23 C36 H36 107.8 . . ?
C38 C37 C36 104.2(5) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 103.3(6) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
N2 C39 C38 102.6(5) . . ?
N2 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
N2 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.2 . . ?
O3 C40 N2 124.8(5) . . ?
O3 C40 O4 123.0(5) . . ?
N2 C40 O4 112.1(5) . . ?
O4 C41 C43 102.4(5) . . ?
O4 C41 C44 109.5(5) . . ?
C43 C41 C44 110.8(5) . . ?
O4 C41 C42 109.9(5) . . ?
C43 C41 C42 110.9(6) . . ?
C44 C41 C42 112.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45' C45 Zn1 115.4(7) . . ?
C45' C45 H45A 108.4 . . ?
Zn1 C45 H45A 108.4 . . ?
C45' C45 H45B 108.4 . . ?
Zn1 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C45' H45C 109.5 . . ?
C45 C45' H45D 109.5 . . ?
H45C C45' H45D 109.5 . . ?
C45 C45' H45E 109.5 . . ?
H45C C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C46' C46 Zn2 115.6(6) . . ?
C46' C46 H46A 108.4 . . ?
Zn2 C46 H46A 108.4 . . ?
C46' C46 H46B 108.4 . . ?
Zn2 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
C46 C46' H46C 109.5 . . ?
C46 C46' H46D 109.5 . . ?
H46C C46' H46D 109.5 . . ?
C46 C46' H46E 109.5 . . ?
H46C C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C18 N1 C14 120.8(5) . . ?
C18 N1 C17 120.0(5) . . ?
C14 N1 C17 112.5(5) . . ?
C40 N2 C36 121.2(5) . . ?
C40 N2 C39 119.6(5) . . ?
C36 N2 C39 112.5(5) . . ?
C7 O1 Zn2 120.8(3) . . ?
C7 O1 Zn1 137.5(4) . . ?
Zn2 O1 Zn1 98.50(18) . . ?
C23 O2 Zn1 120.7(3) . . ?
C23 O2 Zn2 137.5(4) . . ?
Zn1 O2 Zn2 98.50(18) . . ?
C40 O3 Zn1 131.7(4) . . ?
C40 O4 C41 121.5(5) . . ?
C18 O5 Zn2 131.9(4) . . ?
C18 O6 C19 121.6(5) . . ?
C48 C47 C52 119.3(15) . . ?
C48 C47 H47 120.3 . . ?
C52 C47 H47 120.3 . . ?
C49 C48 C47 121.9(15) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 118.5(15) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 121.0(14) . . ?
C51 C50 C53 135(2) . . ?
C49 C50 C53 104(2) . . ?
C50 C51 C52 120.2(15) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 119.0(15) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48' C47' C52' 120.7(16) . . ?
C48' C47' H47' 119.6 . . ?
C52' C47' H47' 119.6 . . ?
C47' C48' C49' 121.3(16) . . ?
C47' C48' H48' 119.3 . . ?
C49' C48' H48' 119.3 . . ?
C48' C49' C50' 118.1(15) . . ?
C48' C49' H49' 121.0 . . ?
C50' C49' H49' 121.0 . . ?
C51' C50' C49' 119.0(15) . . ?
C51' C50' H50' 120.5 . . ?
C49' C50' H50' 120.5 . . ?
C52' C51' C50' 121.8(16) . . ?
C52' C51' H51' 119.1 . . ?
C50' C51' H51' 119.1 . . ?
C51' C52' C47' 118.6(15) . . ?
C51' C52' C53' 125(2) . . ?
C47' C52' C53' 116(2) . . ?
C52' C53' H53D 109.5 . . ?
C52' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C52' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 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
C6 C1 C2 C3 -1.1(10) . . . . ?
C7 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C2 C1 C6 C5 2.4(9) . . . . ?
C7 C1 C6 C5 -179.2(6) . . . . ?
C4 C5 C6 C1 -2.2(10) . . . . ?
C6 C1 C7 O1 -122.4(6) . . . . ?
C2 C1 C7 O1 56.1(7) . . . . ?
C6 C1 C7 C8 117.5(6) . . . . ?
C2 C1 C7 C8 -64.1(7) . . . . ?
C6 C1 C7 C14 -4.3(8) . . . . ?
C2 C1 C7 C14 174.1(5) . . . . ?
O1 C7 C8 C13 32.1(7) . . . . ?
C1 C7 C8 C13 151.2(5) . . . . ?
C14 C7 C8 C13 -87.3(6) . . . . ?
O1 C7 C8 C9 -151.7(6) . . . . ?
C1 C7 C8 C9 -32.6(7) . . . . ?
C14 C7 C8 C9 88.9(7) . . . . ?
C13 C8 C9 C10 0.1(10) . . . . ?
C7 C8 C9 C10 -176.1(6) . . . . ?
C8 C9 C10 C11 0.5(12) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C9 C8 C13 C12 0.4(9) . . . . ?
C7 C8 C13 C12 176.7(6) . . . . ?
C11 C12 C13 C8 -1.5(11) . . . . ?
O1 C7 C14 N1 -48.1(6) . . . . ?
C8 C7 C14 N1 72.9(6) . . . . ?
C1 C7 C14 N1 -166.7(5) . . . . ?
O1 C7 C14 C15 -166.6(5) . . . . ?
C8 C7 C14 C15 -45.6(7) . . . . ?
C1 C7 C14 C15 74.8(6) . . . . ?
N1 C14 C15 C16 -30.0(6) . . . . ?
C7 C14 C15 C16 94.9(6) . . . . ?
C14 C15 C16 C17 38.9(6) . . . . ?
C15 C16 C17 N1 -31.6(6) . . . . ?
O2 C23 C24 C29 -122.4(6) . . . . ?
C30 C23 C24 C29 117.5(6) . . . . ?
C36 C23 C24 C29 -4.6(8) . . . . ?
O2 C23 C24 C25 56.6(7) . . . . ?
C30 C23 C24 C25 -63.5(7) . . . . ?
C36 C23 C24 C25 174.4(5) . . . . ?
C29 C24 C25 C26 -1.0(10) . . . . ?
C23 C24 C25 C26 179.9(6) . . . . ?
C24 C25 C26 C27 -0.4(11) . . . . ?
C25 C26 C27 C28 0.6(12) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C25 C24 C29 C28 2.4(9) . . . . ?
C23 C24 C29 C28 -178.6(6) . . . . ?
C27 C28 C29 C24 -2.3(10) . . . . ?
O2 C23 C30 C35 31.9(7) . . . . ?
C24 C23 C30 C35 151.0(5) . . . . ?
C36 C23 C30 C35 -87.1(7) . . . . ?
O2 C23 C30 C31 -151.9(6) . . . . ?
C24 C23 C30 C31 -32.8(8) . . . . ?
C36 C23 C30 C31 89.1(7) . . . . ?
C35 C30 C31 C32 0.1(10) . . . . ?
C23 C30 C31 C32 -176.2(6) . . . . ?
C30 C31 C32 C33 0.8(12) . . . . ?
C31 C32 C33 C34 -2.3(13) . . . . ?
C32 C33 C34 C35 2.9(12) . . . . ?
C31 C30 C35 C34 0.5(9) . . . . ?
C23 C30 C35 C34 176.9(6) . . . . ?
C33 C34 C35 C30 -2.1(10) . . . . ?
O2 C23 C36 N2 -47.8(6) . . . . ?
C30 C23 C36 N2 72.8(6) . . . . ?
C24 C23 C36 N2 -166.3(5) . . . . ?
O2 C23 C36 C37 -166.8(5) . . . . ?
C30 C23 C36 C37 -46.1(7) . . . . ?
C24 C23 C36 C37 74.8(6) . . . . ?
N2 C36 C37 C38 -30.2(6) . . . . ?
C23 C36 C37 C38 95.1(6) . . . . ?
C36 C37 C38 C39 39.4(6) . . . . ?
C37 C38 C39 N2 -32.3(6) . . . . ?
O5 C18 N1 C14 -20.4(8) . . . . ?
O6 C18 N1 C14 157.7(5) . . . . ?
O5 C18 N1 C17 -169.5(5) . . . . ?
O6 C18 N1 C17 8.5(7) . . . . ?
C15 C14 N1 C18 -141.0(5) . . . . ?
C7 C14 N1 C18 92.6(6) . . . . ?
C15 C14 N1 C17 10.3(6) . . . . ?
C7 C14 N1 C17 -116.1(5) . . . . ?
C16 C17 N1 C18 164.9(5) . . . . ?
C16 C17 N1 C14 13.4(7) . . . . ?
O3 C40 N2 C36 -20.2(8) . . . . ?
O4 C40 N2 C36 157.8(5) . . . . ?
O3 C40 N2 C39 -169.3(5) . . . . ?
O4 C40 N2 C39 8.7(7) . . . . ?
C37 C36 N2 C40 -140.9(5) . . . . ?
C23 C36 N2 C40 92.6(6) . . . . ?
C37 C36 N2 C39 10.1(6) . . . . ?
C23 C36 N2 C39 -116.3(5) . . . . ?
C38 C39 N2 C40 165.4(5) . . . . ?
C38 C39 N2 C36 13.9(7) . . . . ?
C8 C7 O1 Zn2 -177.0(3) . . . . ?
C1 C7 O1 Zn2 64.1(5) . . . . ?
C14 C7 O1 Zn2 -55.7(5) . . . . ?
C8 C7 O1 Zn1 27.9(7) . . . . ?
C1 C7 O1 Zn1 -91.0(6) . . . . ?
C14 C7 O1 Zn1 149.2(4) . . . . ?
C30 C23 O2 Zn1 -177.0(3) . . . . ?
C24 C23 O2 Zn1 63.8(5) . . . . ?
C36 C23 O2 Zn1 -55.9(5) . . . . ?
C30 C23 O2 Zn2 28.4(7) . . . . ?
C24 C23 O2 Zn2 -90.8(6) . . . . ?
C36 C23 O2 Zn2 149.4(4) . . . . ?
N2 C40 O3 Zn1 -23.5(8) . . . . ?
O4 C40 O3 Zn1 158.7(4) . . . . ?
O3 C40 O4 C41 0.2(8) . . . . ?
N2 C40 O4 C41 -177.9(5) . . . . ?
C43 C41 O4 C40 175.7(5) . . . . ?
C44 C41 O4 C40 -66.6(7) . . . . ?
C42 C41 O4 C40 57.8(7) . . . . ?
O6 C18 O5 Zn2 158.8(4) . . . . ?
N1 C18 O5 Zn2 -23.4(8) . . . . ?
O5 C18 O6 C19 0.1(8) . . . . ?
N1 C18 O6 C19 -178.0(5) . . . . ?
C21 C19 O6 C18 175.8(5) . . . . ?
C22 C19 O6 C18 -66.3(7) . . . . ?
C20 C19 O6 C18 57.6(7) . . . . ?
C52 C47 C48 C49 2(4) . . . . ?
C47 C48 C49 C50 0(6) . . . . ?
C48 C49 C50 C51 -3(6) . . . . ?
C48 C49 C50 C53 177(3) . . . . ?
C49 C50 C51 C52 3(5) . . . . ?
C53 C50 C51 C52 -177(3) . . . . ?
C48 C47 C52 C51 -2(4) . . . . ?
C50 C51 C52 C47 0(4) . . . . ?
C52' C47' C48' C49' -4(7) . . . . ?
C47' C48' C49' C50' 6(7) . . . . ?
C48' C49' C50' C51' -2(5) . . . . ?
C49' C50' C51' C52' -5(4) . . . . ?
C50' C51' C52' C47' 6(5) . . . . ?
C50' C51' C52' C53' -177(3) . . . . ?
C48' C47' C52' C51' -2(6) . . . . ?
C48' C47' C52' C53' -178(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20C O5 0.98 2.35 2.920(8) 116.7 . yes
C22 H22C O4 0.98 2.64 3.402(8) 135.1 . yes
C22 H22B O5 0.98 2.45 3.054(7) 119.7 . yes
C42 H42C O3 0.98 2.36 2.920(8) 115.9 . yes
C44 H44C O6 0.98 2.62 3.404(8) 137.5 . yes
C44 H44B O3 0.98 2.46 3.054(7) 118.6 . yes

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_ZN1A
_database_code_depnum_ccdc_archive 'CCDC 2480535'
loop_
_audit_author_name
_audit_author_address
'Dr. P K Sudhadevi Antharjanam'
;SAIF, IIT Madras
India
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 F4 N2 O6 Zn2'
_chemical_formula_sum            'C48 H58 F4 N2 O6 Zn2'
_chemical_formula_weight         965.70

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.1571(4)
_cell_length_b                   20.5403(9)
_cell_length_c                   20.6397(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4730.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.23
_exptl_crystal_description       block
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.078
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78349
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.342
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11741
_reflns_number_gt                10735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'


_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.5199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11741
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_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 0.68001(2) 0.53079(2) 0.35258(2) 0.01319(7) Uani 1 1 d . . . . .
Zn2 Zn 0.47546(2) 0.47221(2) 0.27486(2) 0.01387(7) Uani 1 1 d . . . . .
C1 C 0.8196(2) 0.48346(12) 0.20809(12) 0.0186(5) Uani 1 1 d . . . . .
H1 H 0.843161 0.508227 0.244814 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8889(3) 0.43069(14) 0.18979(13) 0.0225(6) Uani 1 1 d . . . . .
H2 H 0.958217 0.418545 0.213649 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8534(3) 0.39621(13) 0.13525(13) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.7543(3) 0.41269(14) 0.10009(14) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.733016 0.388512 0.062577 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6846(2) 0.46562(14) 0.11998(12) 0.0201(5) Uani 1 1 d . . . . .
H5 H 0.615091 0.477098 0.096013 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7160(2) 0.50163(13) 0.17443(12) 0.0151(5) Uani 1 1 d . . . . .
C7 C 0.6420(2) 0.55829(12) 0.20285(11) 0.0135(5) Uani 1 1 d . . . . .
C8 C 0.7168(2) 0.62062(13) 0.20627(12) 0.0161(5) Uani 1 1 d . . . . .
C9 C 0.8025(2) 0.63624(13) 0.15919(12) 0.0179(5) Uani 1 1 d . . . . .
H9 H 0.821295 0.605168 0.126654 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8605(2) 0.69595(14) 0.15886(13) 0.0224(6) Uani 1 1 d . . . . .
H10 H 0.918093 0.706190 0.126549 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8319(3) 0.74002(13) 0.20687(14) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.7506(3) 0.72633(14) 0.25516(15) 0.0275(7) Uani 1 1 d . . . . .
H12 H 0.734003 0.757283 0.288166 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6935(3) 0.66641(13) 0.25457(13) 0.0210(6) Uani 1 1 d . . . . .
H13 H 0.637355 0.656323 0.287705 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5245(2) 0.57079(12) 0.16305(11) 0.0157(5) Uani 1 1 d . . . . .
H14 H 0.480777 0.528557 0.158400 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5394(2) 0.60121(14) 0.09508(12) 0.0203(5) Uani 1 1 d . . . . .
H15A H 0.619617 0.591205 0.077121 0.024 Uiso 1 1 calc R U . . .
H15B H 0.477630 0.584391 0.065001 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5245(3) 0.67478(14) 0.10516(13) 0.0224(6) Uani 1 1 d . . . . .
H16A H 0.601992 0.695247 0.116651 0.027 Uiso 1 1 calc R U . . .
H16B H 0.492902 0.695800 0.065524 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4353(2) 0.68063(14) 0.16084(13) 0.0210(6) Uani 1 1 d . . . . .
H17A H 0.456709 0.717346 0.189676 0.025 Uiso 1 1 calc R U . . .
H17B H 0.353020 0.687449 0.144242 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3584(2) 0.60042(13) 0.23806(12) 0.0158(5) Uani 1 1 d . . . . .
C19 C 0.1677(2) 0.64193(13) 0.28206(13) 0.0197(5) Uani 1 1 d . . . . .
C20 C 0.0943(3) 0.59554(16) 0.24100(15) 0.0293(7) Uani 1 1 d . . . . .
H20A H 0.015365 0.589288 0.260913 0.044 Uiso 1 1 calc R U . . .
H20B H 0.084372 0.613777 0.197458 0.044 Uiso 1 1 calc R U . . .
H20C H 0.135623 0.553545 0.238094 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1160(3) 0.71029(14) 0.27942(15) 0.0259(6) Uani 1 1 d . . . . .
H21A H 0.035554 0.710292 0.298509 0.039 Uiso 1 1 calc R U . . .
H21B H 0.167787 0.740002 0.303821 0.039 Uiso 1 1 calc R U . . .
H21C H 0.111238 0.724669 0.234217 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1797(3) 0.61951(15) 0.35190(14) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.099786 0.613761 0.370776 0.043 Uiso 1 1 calc R U . . .
H22B H 0.223051 0.578039 0.353220 0.043 Uiso 1 1 calc R U . . .
H22C H 0.223985 0.652268 0.376771 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6296(2) 0.35850(13) 0.36300(12) 0.0182(5) Uani 1 1 d . . . . .
H23 H 0.580290 0.368302 0.326772 0.022 Uiso 1 1 calc R U . . .
C24 C 0.7193(2) 0.31243(13) 0.35636(13) 0.0196(5) Uani 1 1 d . . . . .
H24 H 0.733893 0.292000 0.315828 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7867(2) 0.29702(12) 0.40986(13) 0.0184(5) Uani 1 1 d . . . . .
C26 C 0.7706(2) 0.32709(13) 0.46848(13) 0.0200(5) Uani 1 1 d . . . . .
H26 H 0.818648 0.315685 0.504762 0.024 Uiso 1 1 calc R U . . .
C27 C 0.6822(2) 0.37482(12) 0.47369(12) 0.0170(5) Uani 1 1 d . . . . .
H27 H 0.671454 0.396705 0.513815 0.020 Uiso 1 1 calc R U . . .
C28 C 0.6096(2) 0.39103(12) 0.42152(11) 0.0126(5) Uani 1 1 d . . . . .
C29 C 0.5129(2) 0.44460(12) 0.42237(11) 0.0121(5) Uani 1 1 d . . . . .
C30 C 0.3864(2) 0.41523(12) 0.42322(11) 0.0140(5) Uani 1 1 d . . . . .
C31 C 0.3601(2) 0.35606(13) 0.45263(12) 0.0179(5) Uani 1 1 d . . . . .
H31 H 0.423233 0.330177 0.469634 0.021 Uiso 1 1 calc R U . . .
C32 C 0.2422(3) 0.33426(14) 0.45749(14) 0.0234(6) Uani 1 1 d . . . . .
H32 H 0.224045 0.294288 0.478461 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1529(2) 0.37189(15) 0.43125(14) 0.0242(6) Uani 1 1 d . . . . .
C34 C 0.1749(3) 0.43006(14) 0.40060(13) 0.0228(6) Uani 1 1 d . . . . .
H34 H 0.111278 0.454904 0.382579 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2925(2) 0.45151(13) 0.39672(12) 0.0181(5) Uani 1 1 d . . . . .
H35 H 0.309566 0.491584 0.375663 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5314(2) 0.49087(11) 0.48213(11) 0.0135(5) Uani 1 1 d . . . . .
H36 H 0.618833 0.500961 0.485937 0.016 Uiso 1 1 calc R U . . .
C37 C 0.4868(2) 0.46510(13) 0.54822(11) 0.0179(5) Uani 1 1 d . . . . .
H37A H 0.484574 0.416915 0.548364 0.022 Uiso 1 1 calc R U . . .
H37B H 0.539948 0.480004 0.583655 0.022 Uiso 1 1 calc R U . . .
C38 C 0.3609(3) 0.49311(13) 0.55635(13) 0.0211(6) Uani 1 1 d . . . . .
H38A H 0.300741 0.465425 0.534357 0.025 Uiso 1 1 calc R U . . .
H38B H 0.339535 0.496832 0.602754 0.025 Uiso 1 1 calc R U . . .
C39 C 0.3679(2) 0.55993(13) 0.52480(13) 0.0207(5) Uani 1 1 d . . . . .
H39A H 0.291006 0.571400 0.503798 0.025 Uiso 1 1 calc R U . . .
H39B H 0.388122 0.593810 0.557119 0.025 Uiso 1 1 calc R U . . .
C40 C 0.5134(2) 0.60555(12) 0.44713(12) 0.0163(5) Uani 1 1 d . . . . .
C41 C 0.4962(3) 0.72553(13) 0.44239(15) 0.0255(6) Uani 1 1 d . . . . .
C42 C 0.4668(3) 0.73548(17) 0.37168(16) 0.0378(8) Uani 1 1 d . . . . .
H42A H 0.494889 0.778518 0.357897 0.057 Uiso 1 1 calc R U . . .
H42B H 0.506581 0.701826 0.345784 0.057 Uiso 1 1 calc R U . . .
H42C H 0.379907 0.732565 0.365462 0.057 Uiso 1 1 calc R U . . .
C43 C 0.6281(3) 0.73445(16) 0.45714(19) 0.0404(8) Uani 1 1 d . . . . .
H43A H 0.653549 0.777921 0.443244 0.061 Uiso 1 1 calc R U . . .
H43B H 0.641395 0.729761 0.503838 0.061 Uiso 1 1 calc R U . . .
H43C H 0.674667 0.701435 0.433883 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4224(4) 0.76992(17) 0.4852(2) 0.0538(11) Uani 1 1 d . . . . .
H44A H 0.443276 0.815361 0.476066 0.081 Uiso 1 1 calc R U . . .
H44B H 0.337077 0.762991 0.476370 0.081 Uiso 1 1 calc R U . . .
H44C H 0.439196 0.760167 0.530746 0.081 Uiso 1 1 calc R U . . .
C45 C 0.8511(2) 0.52059(16) 0.37522(12) 0.0231(6) Uani 1 1 d . . . . .
H45A H 0.875911 0.475660 0.364215 0.028 Uiso 1 1 calc R U . . .
H45B H 0.898486 0.550594 0.347792 0.028 Uiso 1 1 calc R U . . .
C46 C 0.8831(3) 0.53341(19) 0.44605(13) 0.0323(7) Uani 1 1 d . . . . .
H46A H 0.969428 0.527129 0.452304 0.048 Uiso 1 1 calc R U . . .
H46B H 0.861579 0.578238 0.457401 0.048 Uiso 1 1 calc R U . . .
H46C H 0.838943 0.503103 0.473867 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4266(3) 0.39324(14) 0.22695(14) 0.0244(6) Uani 1 1 d . . . . .
H47A H 0.499066 0.373393 0.207505 0.029 Uiso 1 1 calc R U . . .
H47B H 0.393398 0.361547 0.258305 0.029 Uiso 1 1 calc R U . . .
C48 C 0.3347(3) 0.40393(16) 0.17353(17) 0.0403(9) Uani 1 1 d . . . . .
H48A H 0.316245 0.362246 0.152690 0.061 Uiso 1 1 calc R U . . .
H48B H 0.261339 0.422280 0.192208 0.061 Uiso 1 1 calc R U . . .
H48C H 0.367268 0.434154 0.141283 0.061 Uiso 1 1 calc R U . . .
N1 N 0.44455(19) 0.61781(11) 0.19562(10) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.46496(19) 0.55311(10) 0.47600(10) 0.0155(4) Uani 1 1 d . . . . .
O1 O 0.60320(15) 0.54008(8) 0.26540(7) 0.0137(3) Uani 1 1 d . . . . .
O2 O 0.34410(15) 0.54554(8) 0.26161(9) 0.0178(4) Uani 1 1 d . . . . .
O3 O 0.28714(16) 0.65122(9) 0.25167(9) 0.0187(4) Uani 1 1 d . . . . .
O4 O 0.52739(15) 0.48306(8) 0.36655(7) 0.0128(3) Uani 1 1 d . . . . .
O5 O 0.60242(16) 0.60576(9) 0.41158(8) 0.0183(4) Uani 1 1 d . . . . .
O6 O 0.45315(17) 0.66005(9) 0.46266(9) 0.0221(4) Uani 1 1 d . . . . .
F4 F 0.87078(14) 0.24888(8) 0.40486(8) 0.0262(4) Uani 1 1 d . . . . .
F3 F 0.03759(15) 0.35088(10) 0.43635(9) 0.0355(4) Uani 1 1 d . . . . .
F2 F 0.88836(17) 0.79874(8) 0.20765(10) 0.0361(4) Uani 1 1 d . . . . .
F1 F 0.92104(18) 0.34438(9) 0.11569(9) 0.0344(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C45 1.976(3) . ?
Zn1 O4 1.9858(17) . ?
Zn1 O1 2.0021(16) . ?
Zn1 O5 2.1456(17) . ?
Zn1 Zn2 3.0380(4) . ?
Zn2 C47 1.976(3) . ?
Zn2 O4 1.9918(16) . ?
Zn2 O1 2.0031(17) . ?
Zn2 O2 2.1193(17) . ?
C1 C2 1.384(4) . ?
C1 C6 1.399(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(4) . ?
C3 F1 1.366(3) . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.543(3) . ?
C7 O1 1.412(3) . ?
C7 C8 1.530(4) . ?
C7 C14 1.568(3) . ?
C8 C13 1.395(4) . ?
C8 C9 1.400(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 F2 1.361(3) . ?
C11 C12 1.377(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.477(3) . ?
C14 C15 1.545(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.534(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.480(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.238(3) . ?
C18 O3 1.342(3) . ?
C18 N1 1.349(3) . ?
C19 O3 1.486(3) . ?
C19 C20 1.515(4) . ?
C19 C21 1.519(4) . ?
C19 C22 1.519(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(4) . ?
C23 C28 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 F4 1.367(3) . ?
C25 C26 1.370(4) . ?
C26 C27 1.395(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.541(3) . ?
C29 O4 1.406(3) . ?
C29 C30 1.534(3) . ?
C29 C36 1.571(3) . ?
C30 C31 1.390(4) . ?
C30 C35 1.397(3) . ?
C31 C32 1.393(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 F3 1.361(3) . ?
C33 C34 1.374(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N2 1.483(3) . ?
C36 C37 1.546(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.527(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N2 1.485(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O5 1.235(3) . ?
C40 N2 1.344(3) . ?
C40 O6 1.345(3) . ?
C41 O6 1.488(3) . ?
C41 C42 1.510(4) . ?
C41 C44 1.513(4) . ?
C41 C43 1.513(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.528(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.522(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C45 Zn1 O4 137.86(11) . . ?
C45 Zn1 O1 129.50(9) . . ?
O4 Zn1 O1 79.08(6) . . ?
C45 Zn1 O5 109.36(10) . . ?
O4 Zn1 O5 85.75(7) . . ?
O1 Zn1 O5 105.60(7) . . ?
C45 Zn1 Zn2 143.94(9) . . ?
O4 Zn1 Zn2 40.27(5) . . ?
O1 Zn1 Zn2 40.68(5) . . ?
O5 Zn1 Zn2 106.31(5) . . ?
C47 Zn2 O4 130.35(9) . . ?
C47 Zn2 O1 135.93(10) . . ?
O4 Zn2 O1 78.91(7) . . ?
C47 Zn2 O2 109.16(10) . . ?
O4 Zn2 O2 104.14(7) . . ?
O1 Zn2 O2 89.13(7) . . ?
C47 Zn2 Zn1 142.78(8) . . ?
O4 Zn2 Zn1 40.13(5) . . ?
O1 Zn2 Zn1 40.66(5) . . ?
O2 Zn2 Zn1 107.83(5) . . ?
C2 C1 C6 122.3(2) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 F1 118.9(3) . . ?
C4 C3 C2 122.4(3) . . ?
F1 C3 C2 118.7(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C7 125.1(2) . . ?
C1 C6 C7 117.0(2) . . ?
O1 C7 C8 110.29(19) . . ?
O1 C7 C6 108.17(19) . . ?
C8 C7 C6 110.9(2) . . ?
O1 C7 C14 105.41(18) . . ?
C8 C7 C14 110.1(2) . . ?
C6 C7 C14 111.8(2) . . ?
C13 C8 C9 117.9(2) . . ?
C13 C8 C7 119.7(2) . . ?
C9 C8 C7 122.1(2) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
F2 C11 C12 118.5(3) . . ?
F2 C11 C10 118.9(3) . . ?
C12 C11 C10 122.6(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
N1 C14 C15 102.35(19) . . ?
N1 C14 C7 111.95(19) . . ?
C15 C14 C7 116.9(2) . . ?
N1 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
C7 C14 H14 108.4 . . ?
C16 C15 C14 105.3(2) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C17 C16 C15 104.5(2) . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
N1 C17 C16 104.6(2) . . ?
N1 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
N1 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
O2 C18 O3 123.4(2) . . ?
O2 C18 N1 126.0(2) . . ?
O3 C18 N1 110.6(2) . . ?
O3 C19 C20 109.2(2) . . ?
O3 C19 C21 101.9(2) . . ?
C20 C19 C21 110.9(2) . . ?
O3 C19 C22 111.1(2) . . ?
C20 C19 C22 112.8(2) . . ?
C21 C19 C22 110.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C28 C23 H23 119.1 . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
F4 C25 C26 118.8(2) . . ?
F4 C25 C24 118.8(2) . . ?
C26 C25 C24 122.4(2) . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 117.5(2) . . ?
C27 C28 C29 124.8(2) . . ?
C23 C28 C29 117.6(2) . . ?
O4 C29 C30 109.65(19) . . ?
O4 C29 C28 108.13(18) . . ?
C30 C29 C28 111.3(2) . . ?
O4 C29 C36 106.74(18) . . ?
C30 C29 C36 110.50(19) . . ?
C28 C29 C36 110.39(19) . . ?
C31 C30 C35 118.6(2) . . ?
C31 C30 C29 122.9(2) . . ?
C35 C30 C29 118.4(2) . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
F3 C33 C32 118.5(3) . . ?
F3 C33 C34 118.7(3) . . ?
C32 C33 C34 122.8(3) . . ?
C33 C34 C35 118.2(3) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C34 C35 C30 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
N2 C36 C37 102.09(19) . . ?
N2 C36 C29 112.87(19) . . ?
C37 C36 C29 116.3(2) . . ?
N2 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C29 C36 H36 108.4 . . ?
C38 C37 C36 105.3(2) . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 104.2(2) . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
N2 C39 C38 104.0(2) . . ?
N2 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
N2 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 109.0 . . ?
O5 C40 N2 126.1(2) . . ?
O5 C40 O6 122.7(2) . . ?
N2 C40 O6 111.1(2) . . ?
O6 C41 C42 108.9(2) . . ?
O6 C41 C44 101.8(2) . . ?
C42 C41 C44 111.4(3) . . ?
O6 C41 C43 111.5(2) . . ?
C42 C41 C43 112.9(3) . . ?
C44 C41 C43 109.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Zn1 115.72(18) . . ?
C46 C45 H45A 108.3 . . ?
Zn1 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
Zn1 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Zn2 115.5(2) . . ?
C48 C47 H47A 108.4 . . ?
Zn2 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
Zn2 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 N1 C14 123.6(2) . . ?
C18 N1 C17 119.8(2) . . ?
C14 N1 C17 113.04(19) . . ?
C40 N2 C36 121.8(2) . . ?
C40 N2 C39 121.2(2) . . ?
C36 N2 C39 112.8(2) . . ?
C7 O1 Zn1 135.69(14) . . ?
C7 O1 Zn2 119.45(14) . . ?
Zn1 O1 Zn2 98.67(7) . . ?
C18 O2 Zn2 127.50(16) . . ?
C18 O3 C19 121.3(2) . . ?
C29 O4 Zn1 119.68(14) . . ?
C29 O4 Zn2 133.00(14) . . ?
Zn1 O4 Zn2 99.60(7) . . ?
C40 O5 Zn1 131.24(17) . . ?
C40 O6 C41 121.6(2) . . ?

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
C6 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 F1 179.2(2) . . . . ?
F1 C3 C4 C5 179.9(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C7 -176.4(2) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C1 C6 C7 175.7(2) . . . . ?
C5 C6 C7 O1 116.1(3) . . . . ?
C1 C6 C7 O1 -60.8(3) . . . . ?
C5 C6 C7 C8 -122.8(3) . . . . ?
C1 C6 C7 C8 60.3(3) . . . . ?
C5 C6 C7 C14 0.4(3) . . . . ?
C1 C6 C7 C14 -176.4(2) . . . . ?
O1 C7 C8 C13 -30.2(3) . . . . ?
C6 C7 C8 C13 -150.1(2) . . . . ?
C14 C7 C8 C13 85.6(3) . . . . ?
O1 C7 C8 C9 155.0(2) . . . . ?
C6 C7 C8 C9 35.2(3) . . . . ?
C14 C7 C8 C9 -89.1(3) . . . . ?
C13 C8 C9 C10 -1.9(4) . . . . ?
C7 C8 C9 C10 172.9(2) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 F2 179.6(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
F2 C11 C12 C13 -179.7(3) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C9 C8 C13 C12 1.8(4) . . . . ?
C7 C8 C13 C12 -173.2(3) . . . . ?
O1 C7 C14 N1 53.8(3) . . . . ?
C8 C7 C14 N1 -65.1(2) . . . . ?
C6 C7 C14 N1 171.15(19) . . . . ?
O1 C7 C14 C15 171.4(2) . . . . ?
C8 C7 C14 C15 52.5(3) . . . . ?
C6 C7 C14 C15 -71.3(3) . . . . ?
N1 C14 C15 C16 28.6(3) . . . . ?
C7 C14 C15 C16 -94.1(3) . . . . ?
C14 C15 C16 C17 -32.4(3) . . . . ?
C15 C16 C17 N1 22.9(3) . . . . ?
C28 C23 C24 C25 2.5(4) . . . . ?
C23 C24 C25 F4 176.2(2) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
F4 C25 C26 C27 -178.1(2) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C23 -1.1(4) . . . . ?
C26 C27 C28 C29 -177.8(2) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
C24 C23 C28 C29 176.1(2) . . . . ?
C27 C28 C29 O4 132.3(2) . . . . ?
C23 C28 C29 O4 -44.4(3) . . . . ?
C27 C28 C29 C30 -107.2(3) . . . . ?
C23 C28 C29 C30 76.1(3) . . . . ?
C27 C28 C29 C36 15.9(3) . . . . ?
C23 C28 C29 C36 -160.9(2) . . . . ?
O4 C29 C30 C31 150.9(2) . . . . ?
C28 C29 C30 C31 31.3(3) . . . . ?
C36 C29 C30 C31 -91.7(3) . . . . ?
O4 C29 C30 C35 -33.2(3) . . . . ?
C28 C29 C30 C35 -152.7(2) . . . . ?
C36 C29 C30 C35 84.2(3) . . . . ?
C35 C30 C31 C32 -2.0(4) . . . . ?
C29 C30 C31 C32 173.9(2) . . . . ?
C30 C31 C32 C33 1.4(4) . . . . ?
C31 C32 C33 F3 -179.5(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
F3 C33 C34 C35 178.9(3) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C33 C34 C35 C30 -0.1(4) . . . . ?
C31 C30 C35 C34 1.3(4) . . . . ?
C29 C30 C35 C34 -174.8(2) . . . . ?
O4 C29 C36 N2 46.4(3) . . . . ?
C30 C29 C36 N2 -72.7(2) . . . . ?
C28 C29 C36 N2 163.70(19) . . . . ?
O4 C29 C36 C37 163.9(2) . . . . ?
C30 C29 C36 C37 44.8(3) . . . . ?
C28 C29 C36 C37 -78.8(3) . . . . ?
N2 C36 C37 C38 28.3(2) . . . . ?
C29 C36 C37 C38 -95.0(3) . . . . ?
C36 C37 C38 C39 -34.7(3) . . . . ?
C37 C38 C39 N2 26.7(3) . . . . ?
O2 C18 N1 C14 9.7(4) . . . . ?
O3 C18 N1 C14 -169.7(2) . . . . ?
O2 C18 N1 C17 166.7(2) . . . . ?
O3 C18 N1 C17 -12.7(3) . . . . ?
C15 C14 N1 C18 143.6(2) . . . . ?
C7 C14 N1 C18 -90.4(3) . . . . ?
C15 C14 N1 C17 -14.7(3) . . . . ?
C7 C14 N1 C17 111.2(2) . . . . ?
C16 C17 N1 C18 -164.3(2) . . . . ?
C16 C17 N1 C14 -5.0(3) . . . . ?
O5 C40 N2 C36 16.1(4) . . . . ?
O6 C40 N2 C36 -162.8(2) . . . . ?
O5 C40 N2 C39 171.6(2) . . . . ?
O6 C40 N2 C39 -7.3(3) . . . . ?
C37 C36 N2 C40 145.5(2) . . . . ?
C29 C36 N2 C40 -88.9(3) . . . . ?
C37 C36 N2 C39 -11.8(3) . . . . ?
C29 C36 N2 C39 113.8(2) . . . . ?
C38 C39 N2 C40 -166.7(2) . . . . ?
C38 C39 N2 C36 -9.3(3) . . . . ?
C8 C7 O1 Zn1 -47.4(3) . . . . ?
C6 C7 O1 Zn1 74.1(3) . . . . ?
C14 C7 O1 Zn1 -166.19(16) . . . . ?
C8 C7 O1 Zn2 166.88(14) . . . . ?
C6 C7 O1 Zn2 -71.6(2) . . . . ?
C14 C7 O1 Zn2 48.1(2) . . . . ?
O3 C18 O2 Zn2 -155.06(18) . . . . ?
N1 C18 O2 Zn2 25.6(4) . . . . ?
O2 C18 O3 C19 -16.4(4) . . . . ?
N1 C18 O3 C19 163.1(2) . . . . ?
C20 C19 O3 C18 -55.4(3) . . . . ?
C21 C19 O3 C18 -172.8(2) . . . . ?
C22 C19 O3 C18 69.7(3) . . . . ?
C30 C29 O4 Zn1 177.75(14) . . . . ?
C28 C29 O4 Zn1 -60.7(2) . . . . ?
C36 C29 O4 Zn1 58.0(2) . . . . ?
C30 C29 O4 Zn2 -39.7(3) . . . . ?
C28 C29 O4 Zn2 81.8(2) . . . . ?
C36 C29 O4 Zn2 -159.42(16) . . . . ?
N2 C40 O5 Zn1 25.2(4) . . . . ?
O6 C40 O5 Zn1 -156.06(18) . . . . ?
O5 C40 O6 C41 -5.3(4) . . . . ?
N2 C40 O6 C41 173.6(2) . . . . ?
C42 C41 O6 C40 77.2(3) . . . . ?
C44 C41 O6 C40 -165.1(3) . . . . ?
C43 C41 O6 C40 -48.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 F4 0.95 2.60 3.450(3) 149.8 3_755 yes
C20 H20C O2 0.98 2.38 3.001(3) 120.5 . yes
C22 H22B O2 0.98 2.42 3.024(3) 119.6 . yes
C42 H42B O5 0.98 2.62 3.173(4) 115.6 . yes
C43 H43C O5 0.98 2.17 2.820(4) 122.2 . yes

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.054


# start Validation Reply Form
_vrf_PLAT910_ZN1A                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: The intensity of these reflections are affected by the beam stop
in Bruker D8 VENTURE SC-XRD


;
# end Validation Reply Form



