# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_475-9Zn2
_database_code_depnum_ccdc_archive 'CCDC 2125521'
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H38 N4 O21 Zn2'
_chemical_formula_weight         1185.60

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'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.2368(6)
_cell_length_b                   21.9026(9)
_cell_length_c                   14.2576(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.123(4)
_cell_angle_gamma                90
_cell_volume                     5070.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25826
_cell_measurement_theta_min      3.388
_cell_measurement_theta_max      70.191

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   0.715
_exptl_transmission_factor_max   0.735
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.921
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25826
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.388
_diffrn_reflns_theta_max         70.191
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9460
_reflns_number_gt                4970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0485P)²+1.6696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9460
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_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
Zn2 Zn 1.03990(4) 0.15508(3) -0.07972(4) 0.04116(18) Uani 1 1 d . . . . .
O11 O 0.95432(19) 0.17472(14) 0.0177(2) 0.0423(8) Uani 1 1 d . . . . .
O12 O 1.0568(2) 0.16897(16) 0.1181(3) 0.0542(10) Uani 1 1 d . . . . .
O13 O 0.9495(3) 0.05432(16) 0.1416(3) 0.0660(11) Uani 1 1 d . . . . .
O14 O 0.9308(3) 0.03822(16) 0.2941(3) 0.0731(12) Uani 1 1 d . . . . .
H14 H 0.9446 0.0033 0.2805 0.110 Uiso 1 1 d R U . . .
O15 O 0.92043(18) 0.28717(13) 0.1401(2) 0.0366(7) Uani 1 1 d . . . . .
O16 O 0.96731(19) 0.34690(14) 0.3080(2) 0.0450(8) Uani 1 1 d . . . . .
O17 O 1.0216(2) 0.43179(15) 0.2538(3) 0.0573(10) Uani 1 1 d . . . . .
O18 O 0.6465(3) 0.44468(18) -0.0077(3) 0.0863(15) Uani 1 1 d . . . . .
O19 O 0.6621(2) 0.34346(16) -0.0212(2) 0.0519(9) Uani 1 1 d . . . . .
H19 H 0.6151 0.3452 -0.0424 0.078 Uiso 1 1 d R U . . .
O20 O 1.0253(2) 0.06221(14) -0.0410(2) 0.0557(10) Uani 1 1 d . . . . .
H20A H 0.9825 0.0578 -0.0054 0.084 Uiso 1 1 d R U . . .
H20B H 1.0133 0.0407 -0.0900 0.084 Uiso 1 1 d R U . . .
N3 N 1.0799(3) 0.2460(2) -0.0968(3) 0.0567(12) Uani 1 1 d . . . . .
N4 N 1.1638(3) 0.1428(2) -0.1064(3) 0.0565(12) Uani 1 1 d . . . . .
C27 C 0.9832(3) 0.17462(19) 0.1008(3) 0.0378(11) Uani 1 1 d . . . . .
C28 C 0.9210(3) 0.1829(2) 0.1785(3) 0.0340(10) Uani 1 1 d . . . . .
C29 C 0.8953(3) 0.1348(2) 0.2354(3) 0.0418(12) Uani 1 1 d . . . . .
C30 C 0.8387(3) 0.1446(2) 0.3062(4) 0.0507(13) Uani 1 1 d . . . . .
H30 H 0.8218 0.1122 0.3437 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8074(3) 0.2020(2) 0.3211(4) 0.0483(13) Uani 1 1 d . . . . .
H31 H 0.7686 0.2083 0.3680 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8333(3) 0.2506(2) 0.2667(3) 0.0419(11) Uani 1 1 d . . . . .
H32 H 0.8128 0.2895 0.2780 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8896(3) 0.24110(19) 0.1956(3) 0.0352(10) Uani 1 1 d . . . . .
C34 C 0.8740(3) 0.34150(19) 0.1336(3) 0.0353(10) Uani 1 1 d . . . . .
C35 C 0.9008(3) 0.3935(2) 0.1797(3) 0.0378(11) Uani 1 1 d . . . . .
C36 C 0.8582(3) 0.4478(2) 0.1651(4) 0.0525(14) Uani 1 1 d . . . . .
H36 H 0.8757 0.4834 0.1946 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7905(3) 0.4489(2) 0.1072(4) 0.0517(14) Uani 1 1 d . . . . .
H37 H 0.7632 0.4857 0.0971 0.062 Uiso 1 1 calc R U . . .
C38 C 0.7619(3) 0.3963(2) 0.0634(3) 0.0446(12) Uani 1 1 d . . . . .
C39 C 0.8064(3) 0.3423(2) 0.0765(3) 0.0374(10) Uani 1 1 d . . . . .
H39 H 0.7899 0.3068 0.0462 0.045 Uiso 1 1 calc R U . . .
C40 C 0.9275(3) 0.0717(2) 0.2172(4) 0.0494(13) Uani 1 1 d . . . . .
C41 C 0.9687(3) 0.3913(2) 0.2520(3) 0.0386(11) Uani 1 1 d . . . . .
C42 C 0.6845(3) 0.3980(2) 0.0081(4) 0.0499(13) Uani 1 1 d . . . . .
C43 C 1.0339(4) 0.2950(3) -0.0905(5) 0.079(2) Uani 1 1 d . . . . .
H43 H 0.9790 0.2910 -0.0732 0.095 Uiso 1 1 calc R U . . .
C44 C 1.0654(6) 0.3532(3) -0.1089(6) 0.109(3) Uani 1 1 d . . . . .
H44 H 1.0320 0.3876 -0.1051 0.130 Uiso 1 1 calc R U . . .
C45 C 1.1460(7) 0.3580(4) -0.1325(6) 0.116(4) Uani 1 1 d . . . . .
H45 H 1.1684 0.3963 -0.1449 0.140 Uiso 1 1 calc R U . . .
C46 C 1.1948(5) 0.3074(4) -0.1383(5) 0.095(3) Uani 1 1 d . . . . .
H46 H 1.2503 0.3110 -0.1536 0.114 Uiso 1 1 calc R U . . .
C47 C 1.1604(4) 0.2506(3) -0.1210(4) 0.0635(17) Uani 1 1 d . . . . .
C48 C 1.2066(4) 0.1931(3) -0.1274(4) 0.0657(17) Uani 1 1 d . . . . .
C49 C 1.2898(4) 0.1909(4) -0.1528(5) 0.090(2) Uani 1 1 d . . . . .
H49 H 1.3192 0.2264 -0.1652 0.108 Uiso 1 1 calc R U . . .
C50 C 1.3264(5) 0.1352(5) -0.1586(6) 0.119(4) Uani 1 1 d . . . . .
H50 H 1.3809 0.1324 -0.1780 0.143 Uiso 1 1 calc R U . . .
C51 C 1.2837(5) 0.0829(4) -0.1363(6) 0.118(3) Uani 1 1 d . . . . .
H51 H 1.3087 0.0447 -0.1383 0.142 Uiso 1 1 calc R U . . .
C52 C 1.2013(4) 0.0896(3) -0.1105(5) 0.084(2) Uani 1 1 d . . . . .
H52 H 1.1715 0.0548 -0.0953 0.101 Uiso 1 1 calc R U . . .
Zn1 Zn 0.42439(4) 0.15764(3) 0.52802(5) 0.0504(2) Uani 1 1 d . . . . .
O1 O 0.8311(2) 0.43937(17) 0.4373(3) 0.0762(13) Uani 1 1 d . . . . .
O2 O 0.8020(2) 0.34177(16) 0.4660(2) 0.0534(9) Uani 1 1 d . . . . .
H2 H 0.8494 0.3414 0.4859 0.080 Uiso 1 1 d R U . . .
O3 O 0.4433(2) 0.43311(16) 0.1920(3) 0.0703(12) Uani 1 1 d . . . . .
O4 O 0.5036(2) 0.35338(15) 0.1302(2) 0.0475(9) Uani 1 1 d . . . . .
O5 O 0.54358(19) 0.29269(14) 0.2981(2) 0.0425(8) Uani 1 1 d . . . . .
O6 O 0.5901(3) 0.03003(17) 0.2157(3) 0.0928(16) Uani 1 1 d . . . . .
H1 H 0.5703 -0.0024 0.2335 0.139 Uiso 1 1 calc R U . . .
O7 O 0.4932(3) 0.06650(17) 0.3046(3) 0.0714(12) Uani 1 1 d . . . . .
O8 O 0.50987(19) 0.17224(15) 0.4294(2) 0.0447(8) Uani 1 1 d . . . . .
O9 O 0.4087(2) 0.19007(18) 0.3288(3) 0.0612(10) Uani 1 1 d . . . . .
O10 O 0.4066(3) 0.07047(18) 0.4702(3) 0.0927(16) Uani 1 1 d . . . . .
H10A H 0.4366 0.0422 0.4994 0.139 Uiso 1 1 d R U . . .
H10B H 0.4266 0.0691 0.4125 0.139 Uiso 1 1 d R U . . .
N1 N 0.4011(3) 0.2523(2) 0.5467(3) 0.0654(14) Uani 1 1 d . . . . .
N2 N 0.3038(3) 0.1585(3) 0.5758(4) 0.0735(16) Uani 1 1 d . . . . .
C1 C 0.4823(3) 0.1824(2) 0.3469(4) 0.0419(12) Uani 1 1 d . . . . .
C2 C 0.5465(3) 0.1873(2) 0.2708(3) 0.0378(11) Uani 1 1 d . . . . .
C3 C 0.5795(3) 0.1369(2) 0.2252(4) 0.0441(12) Uani 1 1 d . . . . .
C4 C 0.6382(3) 0.1443(2) 0.1562(4) 0.0523(14) Uani 1 1 d . . . . .
H4 H 0.6598 0.1102 0.1261 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6649(3) 0.2022(2) 0.1318(4) 0.0490(13) Uani 1 1 d . . . . .
H5 H 0.7038 0.2071 0.0846 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6335(3) 0.2526(2) 0.1779(3) 0.0431(12) Uani 1 1 d . . . . .
H6 H 0.6509 0.2917 0.1618 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5762(3) 0.2444(2) 0.2481(3) 0.0368(11) Uani 1 1 d . . . . .
C8 C 0.5926(3) 0.3444(2) 0.3061(3) 0.0369(10) Uani 1 1 d . . . . .
C9 C 0.5684(3) 0.3974(2) 0.2594(3) 0.0413(12) Uani 1 1 d . . . . .
C10 C 0.6143(3) 0.4502(2) 0.2734(4) 0.0500(13) Uani 1 1 d . . . . .
H10 H 0.5982 0.4863 0.2445 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6840(3) 0.4497(2) 0.3301(4) 0.0519(14) Uani 1 1 d . . . . .
H11 H 0.7148 0.4852 0.3378 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7077(3) 0.3967(2) 0.3751(4) 0.0445(12) Uani 1 1 d . . . . .
C13 C 0.6608(3) 0.3445(2) 0.3638(3) 0.0400(11) Uani 1 1 d . . . . .
H13 H 0.6754 0.3090 0.3955 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5497(3) 0.0746(2) 0.2521(4) 0.0535(14) Uani 1 1 d . . . . .
C15 C 0.5000(3) 0.3962(2) 0.1883(4) 0.0439(12) Uani 1 1 d . . . . .
C16 C 0.7858(3) 0.3958(2) 0.4298(4) 0.0493(13) Uani 1 1 d . . . . .
C17 C 0.2590(4) 0.1090(4) 0.5907(5) 0.098(3) Uani 1 1 d . . . . .
H17 H 0.2816 0.0705 0.5804 0.118 Uiso 1 1 calc R U . . .
C18 C 0.1771(5) 0.1145(6) 0.6222(7) 0.138(5) Uani 1 1 d . . . . .
H18 H 0.1465 0.0797 0.6354 0.165 Uiso 1 1 calc R U . . .
C19 C 0.1436(5) 0.1695(7) 0.6330(7) 0.153(6) Uani 1 1 d . . . . .
H19A H 0.0881 0.1726 0.6485 0.184 Uiso 1 1 calc R U . . .
C20 C 0.1889(5) 0.2212(5) 0.6217(5) 0.117(4) Uani 1 1 d . . . . .
H20 H 0.1669 0.2597 0.6326 0.141 Uiso 1 1 calc R U . . .
C21 C 0.2708(4) 0.2133(4) 0.5927(4) 0.077(2) Uani 1 1 d . . . . .
C22 C 0.3249(5) 0.2652(4) 0.5800(4) 0.080(2) Uani 1 1 d . . . . .
C23 C 0.3028(7) 0.3248(5) 0.5999(6) 0.119(4) Uani 1 1 d . . . . .
H23 H 0.2503 0.3334 0.6223 0.143 Uiso 1 1 calc R U . . .
C24 C 0.3573(8) 0.3703(5) 0.5869(7) 0.137(5) Uani 1 1 d . . . . .
H24 H 0.3429 0.4101 0.6028 0.164 Uiso 1 1 calc R U . . .
C25 C 0.4353(6) 0.3585(4) 0.5498(6) 0.120(4) Uani 1 1 d . . . . .
H25 H 0.4729 0.3897 0.5384 0.144 Uiso 1 1 calc R U . . .
C26 C 0.4541(5) 0.2968(3) 0.5306(5) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.5054 0.2871 0.5058 0.099 Uiso 1 1 calc R U . . .
O21 O 0.1616(3) 0.06265(19) 0.1564(3) 0.0995(17) Uani 1 1 d . . . . .
H21A H 0.1215 0.0857 0.1416 0.149 Uiso 1 1 d R U . . .
H21B H 0.1583 0.0328 0.1185 0.149 Uiso 1 1 d 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
Zn2 O16 1.986(3) 4_565 ?
Zn2 O11 2.013(3) . ?
Zn2 N4 2.066(4) . ?
Zn2 N3 2.109(4) . ?
Zn2 O20 2.121(3) . ?
O11 C27 1.273(5) . ?
O12 C27 1.226(5) . ?
O13 C40 1.198(6) . ?
O14 C40 1.320(6) . ?
O14 H14 0.8201 . ?
O15 C33 1.377(5) . ?
O15 C34 1.412(5) . ?
O16 C41 1.259(5) . ?
O16 Zn2 1.986(3) 4_566 ?
O17 C41 1.234(5) . ?
O18 C42 1.215(6) . ?
O19 C42 1.316(6) . ?
O19 H19 0.8201 . ?
O20 H20A 0.8656 . ?
O20 H20B 0.8651 . ?
N3 C43 1.311(7) . ?
N3 C47 1.356(7) . ?
N4 C52 1.316(7) . ?
N4 C48 1.337(7) . ?
C27 C28 1.511(6) . ?
C28 C29 1.393(6) . ?
C28 C33 1.396(6) . ?
C29 C30 1.382(6) . ?
C29 C40 1.501(6) . ?
C30 C31 1.375(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C34 C39 1.365(6) . ?
C34 C35 1.384(6) . ?
C35 C36 1.392(6) . ?
C35 C41 1.508(6) . ?
C36 C37 1.374(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.399(6) . ?
C38 C42 1.483(7) . ?
C39 H39 0.9300 . ?
C43 C44 1.399(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.469(8) . ?
C48 C49 1.400(8) . ?
C49 C50 1.359(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.377(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.395(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
Zn1 O4 1.956(3) 4_566 ?
Zn1 O8 2.003(3) . ?
Zn1 N2 2.075(5) . ?
Zn1 O10 2.099(4) . ?
Zn1 N1 2.125(5) . ?
O1 C16 1.210(6) . ?
O2 C16 1.317(6) . ?
O2 H2 0.8200 . ?
O3 C15 1.227(5) . ?
O4 C15 1.253(6) . ?
O4 Zn1 1.956(3) 4_565 ?
O5 C7 1.382(5) . ?
O5 C8 1.389(5) . ?
O6 C14 1.286(6) . ?
O6 H1 0.8200 . ?
O7 C14 1.198(6) . ?
O8 C1 1.278(5) . ?
O9 C1 1.234(5) . ?
O10 H10A 0.8892 . ?
O10 H10B 0.8855 . ?
N1 C26 1.320(8) . ?
N1 C22 1.355(8) . ?
N2 C17 1.324(8) . ?
N2 C21 1.336(8) . ?
C1 C2 1.509(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.380(6) . ?
C3 C4 1.379(7) . ?
C3 C14 1.498(7) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C8 C13 1.377(6) . ?
C8 C9 1.393(6) . ?
C9 C10 1.391(6) . ?
C9 C15 1.502(6) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(6) . ?
C12 C16 1.486(7) . ?
C13 H13 0.9300 . ?
C17 C18 1.410(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.330(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.403(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.450(10) . ?
C22 C23 1.383(10) . ?
C23 C24 1.346(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.414(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O21 H21A 0.8499 . ?
O21 H21B 0.8502 . ?

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
O16 Zn2 O11 98.71(13) 4_565 . ?
O16 Zn2 N4 115.14(16) 4_565 . ?
O11 Zn2 N4 145.98(16) . . ?
O16 Zn2 N3 96.30(15) 4_565 . ?
O11 Zn2 N3 95.24(17) . . ?
N4 Zn2 N3 78.53(19) . . ?
O16 Zn2 O20 97.02(13) 4_565 . ?
O11 Zn2 O20 86.98(13) . . ?
N4 Zn2 O20 91.89(17) . . ?
N3 Zn2 O20 166.01(15) . . ?
C27 O11 Zn2 112.9(3) . . ?
C40 O14 H14 109.5 . . ?
C33 O15 C34 117.4(3) . . ?
C41 O16 Zn2 121.1(3) . 4_566 ?
C42 O19 H19 109.3 . . ?
Zn2 O20 H20A 110.4 . . ?
Zn2 O20 H20B 109.7 . . ?
H20A O20 H20B 103.5 . . ?
C43 N3 C47 120.4(6) . . ?
C43 N3 Zn2 126.1(5) . . ?
C47 N3 Zn2 113.4(4) . . ?
C52 N4 C48 118.6(6) . . ?
C52 N4 Zn2 125.0(4) . . ?
C48 N4 Zn2 116.2(4) . . ?
O12 C27 O11 123.0(5) . . ?
O12 C27 C28 121.1(4) . . ?
O11 C27 C28 115.9(4) . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 C27 122.6(4) . . ?
C33 C28 C27 118.8(4) . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 C40 119.3(4) . . ?
C30 C29 C40 120.1(4) . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
O15 C33 C32 123.6(4) . . ?
O15 C33 C28 115.8(4) . . ?
C32 C33 C28 120.5(4) . . ?
C39 C34 C35 121.6(4) . . ?
C39 C34 O15 118.6(4) . . ?
C35 C34 O15 119.7(4) . . ?
C34 C35 C36 118.5(4) . . ?
C34 C35 C41 121.8(4) . . ?
C36 C35 C41 119.4(4) . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 121.4(5) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.0(4) . . ?
C37 C38 C42 120.0(4) . . ?
C39 C38 C42 121.9(4) . . ?
C34 C39 C38 120.3(4) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
O13 C40 O14 123.9(5) . . ?
O13 C40 C29 123.6(5) . . ?
O14 C40 C29 112.4(5) . . ?
O17 C41 O16 123.7(4) . . ?
O17 C41 C35 119.9(4) . . ?
O16 C41 C35 116.3(4) . . ?
O18 C42 O19 124.4(5) . . ?
O18 C42 C38 123.3(5) . . ?
O19 C42 C38 112.3(4) . . ?
N3 C43 C44 121.6(7) . . ?
N3 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 118.1(8) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 118.9(8) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
N3 C47 C46 120.1(7) . . ?
N3 C47 C48 116.4(5) . . ?
C46 C47 C48 123.5(7) . . ?
N4 C48 C49 122.1(7) . . ?
N4 C48 C47 115.3(5) . . ?
C49 C48 C47 122.7(7) . . ?
C50 C49 C48 118.0(8) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 120.9(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 117.1(8) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
N4 C52 C51 123.3(7) . . ?
N4 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
O4 Zn1 O8 94.98(14) 4_566 . ?
O4 Zn1 N2 112.09(17) 4_566 . ?
O8 Zn1 N2 152.23(17) . . ?
O4 Zn1 O10 105.65(16) 4_566 . ?
O8 Zn1 O10 87.96(15) . . ?
N2 Zn1 O10 90.5(2) . . ?
O4 Zn1 N1 98.28(16) 4_566 . ?
O8 Zn1 N1 93.21(17) . . ?
N2 Zn1 N1 77.4(2) . . ?
O10 Zn1 N1 155.85(19) . . ?
C16 O2 H2 109.4 . . ?
C15 O4 Zn1 123.6(3) . 4_565 ?
C7 O5 C8 116.5(3) . . ?
C14 O6 H1 109.5 . . ?
C1 O8 Zn1 115.6(3) . . ?
Zn1 O10 H10A 112.0 . . ?
Zn1 O10 H10B 110.2 . . ?
H10A O10 H10B 102.1 . . ?
C26 N1 C22 120.2(6) . . ?
C26 N1 Zn1 125.5(5) . . ?
C22 N1 Zn1 114.2(5) . . ?
C17 N2 C21 119.1(6) . . ?
C17 N2 Zn1 124.4(5) . . ?
C21 N2 Zn1 116.5(5) . . ?
O9 C1 O8 123.6(5) . . ?
O9 C1 C2 120.6(5) . . ?
O8 C1 C2 115.7(4) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 123.2(4) . . ?
C7 C2 C1 118.4(4) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 C14 118.6(5) . . ?
C4 C3 C14 120.8(5) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 O5 115.9(4) . . ?
C2 C7 C6 121.7(4) . . ?
O5 C7 C6 122.4(4) . . ?
C13 C8 C9 120.7(4) . . ?
C13 C8 O5 120.6(4) . . ?
C9 C8 O5 118.6(4) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 C15 121.0(4) . . ?
C10 C9 C15 120.5(4) . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 C16 119.4(5) . . ?
C13 C12 C16 121.3(4) . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O7 C14 O6 122.0(5) . . ?
O7 C14 C3 122.9(5) . . ?
O6 C14 C3 115.1(5) . . ?
O3 C15 O4 123.9(5) . . ?
O3 C15 C9 120.9(5) . . ?
O4 C15 C9 115.1(4) . . ?
O1 C16 O2 123.5(5) . . ?
O1 C16 C12 123.6(5) . . ?
O2 C16 C12 112.8(4) . . ?
N2 C17 C18 119.9(9) . . ?
N2 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.1(10) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.2(9) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 116.4(10) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
N2 C21 C20 123.0(8) . . ?
N2 C21 C22 116.0(6) . . ?
C20 C21 C22 121.0(8) . . ?
N1 C22 C23 120.4(9) . . ?
N1 C22 C21 115.7(6) . . ?
C23 C22 C21 123.8(8) . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.8(10) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 116.5(9) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
N1 C26 C25 122.0(8) . . ?
N1 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
H21A O21 H21B 104.5 . . ?

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
Zn2 O11 C27 O12 6.6(6) . . . . ?
Zn2 O11 C27 C28 -174.2(3) . . . . ?
O12 C27 C28 C29 -75.6(6) . . . . ?
O11 C27 C28 C29 105.2(5) . . . . ?
O12 C27 C28 C33 102.6(5) . . . . ?
O11 C27 C28 C33 -76.6(5) . . . . ?
C33 C28 C29 C30 1.2(7) . . . . ?
C27 C28 C29 C30 179.5(4) . . . . ?
C33 C28 C29 C40 179.2(4) . . . . ?
C27 C28 C29 C40 -2.6(7) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C40 C29 C30 C31 -178.1(5) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C30 C31 C32 C33 1.4(8) . . . . ?
C34 O15 C33 C32 -21.7(6) . . . . ?
C34 O15 C33 C28 160.6(4) . . . . ?
C31 C32 C33 O15 -177.9(4) . . . . ?
C31 C32 C33 C28 -0.4(7) . . . . ?
C29 C28 C33 O15 176.8(4) . . . . ?
C27 C28 C33 O15 -1.5(6) . . . . ?
C29 C28 C33 C32 -0.9(7) . . . . ?
C27 C28 C33 C32 -179.3(4) . . . . ?
C33 O15 C34 C39 -78.1(5) . . . . ?
C33 O15 C34 C35 106.3(5) . . . . ?
C39 C34 C35 C36 -1.4(7) . . . . ?
O15 C34 C35 C36 174.0(4) . . . . ?
C39 C34 C35 C41 172.3(4) . . . . ?
O15 C34 C35 C41 -12.2(7) . . . . ?
C34 C35 C36 C37 1.0(8) . . . . ?
C41 C35 C36 C37 -172.9(5) . . . . ?
C35 C36 C37 C38 1.2(9) . . . . ?
C36 C37 C38 C39 -2.8(8) . . . . ?
C36 C37 C38 C42 174.6(5) . . . . ?
C35 C34 C39 C38 -0.3(7) . . . . ?
O15 C34 C39 C38 -175.8(4) . . . . ?
C37 C38 C39 C34 2.4(7) . . . . ?
C42 C38 C39 C34 -175.0(5) . . . . ?
C28 C29 C40 O13 -27.4(8) . . . . ?
C30 C29 C40 O13 150.6(6) . . . . ?
C28 C29 C40 O14 151.0(5) . . . . ?
C30 C29 C40 O14 -31.0(7) . . . . ?
Zn2 O16 C41 O17 10.7(7) 4_566 . . . ?
Zn2 O16 C41 C35 -169.2(3) 4_566 . . . ?
C34 C35 C41 O17 139.0(5) . . . . ?
C36 C35 C41 O17 -47.3(7) . . . . ?
C34 C35 C41 O16 -41.1(7) . . . . ?
C36 C35 C41 O16 132.6(5) . . . . ?
C37 C38 C42 O18 5.9(9) . . . . ?
C39 C38 C42 O18 -176.8(5) . . . . ?
C37 C38 C42 O19 -174.0(5) . . . . ?
C39 C38 C42 O19 3.3(7) . . . . ?
C47 N3 C43 C44 0.6(10) . . . . ?
Zn2 N3 C43 C44 -175.9(5) . . . . ?
N3 C43 C44 C45 -1.0(12) . . . . ?
C43 C44 C45 C46 0.2(13) . . . . ?
C44 C45 C46 C47 1.0(13) . . . . ?
C43 N3 C47 C46 0.6(9) . . . . ?
Zn2 N3 C47 C46 177.5(4) . . . . ?
C43 N3 C47 C48 -179.3(5) . . . . ?
Zn2 N3 C47 C48 -2.5(6) . . . . ?
C45 C46 C47 N3 -1.4(10) . . . . ?
C45 C46 C47 C48 178.6(7) . . . . ?
C52 N4 C48 C49 -0.3(9) . . . . ?
Zn2 N4 C48 C49 -175.9(5) . . . . ?
C52 N4 C48 C47 -179.9(5) . . . . ?
Zn2 N4 C48 C47 4.6(6) . . . . ?
N3 C47 C48 N4 -1.3(8) . . . . ?
C46 C47 C48 N4 178.7(5) . . . . ?
N3 C47 C48 C49 179.1(5) . . . . ?
C46 C47 C48 C49 -0.8(9) . . . . ?
N4 C48 C49 C50 2.0(10) . . . . ?
C47 C48 C49 C50 -178.5(7) . . . . ?
C48 C49 C50 C51 -2.7(13) . . . . ?
C49 C50 C51 C52 1.9(14) . . . . ?
C48 N4 C52 C51 -0.6(10) . . . . ?
Zn2 N4 C52 C51 174.5(6) . . . . ?
C50 C51 C52 N4 -0.2(13) . . . . ?
Zn1 O8 C1 O9 8.2(6) . . . . ?
Zn1 O8 C1 C2 -174.3(3) . . . . ?
O9 C1 C2 C3 -98.4(6) . . . . ?
O8 C1 C2 C3 84.0(6) . . . . ?
O9 C1 C2 C7 84.3(6) . . . . ?
O8 C1 C2 C7 -93.3(5) . . . . ?
C7 C2 C3 C4 -2.6(7) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C7 C2 C3 C14 177.7(4) . . . . ?
C1 C2 C3 C14 0.4(7) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C14 C3 C4 C5 179.7(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C3 C2 C7 O5 -177.6(4) . . . . ?
C1 C2 C7 O5 -0.1(6) . . . . ?
C3 C2 C7 C6 4.0(7) . . . . ?
C1 C2 C7 C6 -178.5(4) . . . . ?
C8 O5 C7 C2 154.4(4) . . . . ?
C8 O5 C7 C6 -27.2(6) . . . . ?
C5 C6 C7 C2 -2.9(7) . . . . ?
C5 C6 C7 O5 178.8(4) . . . . ?
C7 O5 C8 C13 -72.8(5) . . . . ?
C7 O5 C8 C9 111.2(5) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
O5 C8 C9 C10 175.3(4) . . . . ?
C13 C8 C9 C15 173.1(4) . . . . ?
O5 C8 C9 C15 -10.9(7) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C15 C9 C10 C11 -171.8(5) . . . . ?
C9 C10 C11 C12 -1.4(9) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C10 C11 C12 C16 175.5(5) . . . . ?
C9 C8 C13 C12 -1.3(7) . . . . ?
O5 C8 C13 C12 -177.2(4) . . . . ?
C11 C12 C13 C8 2.0(8) . . . . ?
C16 C12 C13 C8 -174.1(5) . . . . ?
C2 C3 C14 O7 7.4(9) . . . . ?
C4 C3 C14 O7 -172.3(6) . . . . ?
C2 C3 C14 O6 -171.6(5) . . . . ?
C4 C3 C14 O6 8.7(8) . . . . ?
Zn1 O4 C15 O3 5.7(8) 4_565 . . . ?
Zn1 O4 C15 C9 -178.2(3) 4_565 . . . ?
C8 C9 C15 O3 130.2(5) . . . . ?
C10 C9 C15 O3 -56.1(7) . . . . ?
C8 C9 C15 O4 -46.0(7) . . . . ?
C10 C9 C15 O4 127.6(5) . . . . ?
C11 C12 C16 O1 -0.3(9) . . . . ?
C13 C12 C16 O1 175.8(5) . . . . ?
C11 C12 C16 O2 -177.8(5) . . . . ?
C13 C12 C16 O2 -1.7(7) . . . . ?
C21 N2 C17 C18 1.3(11) . . . . ?
Zn1 N2 C17 C18 -179.2(6) . . . . ?
N2 C17 C18 C19 3.0(14) . . . . ?
C17 C18 C19 C20 -5.6(17) . . . . ?
C18 C19 C20 C21 3.8(15) . . . . ?
C17 N2 C21 C20 -3.0(10) . . . . ?
Zn1 N2 C21 C20 177.4(5) . . . . ?
C17 N2 C21 C22 176.6(6) . . . . ?
Zn1 N2 C21 C22 -3.0(7) . . . . ?
C19 C20 C21 N2 0.6(12) . . . . ?
C19 C20 C21 C22 -179.1(7) . . . . ?
C26 N1 C22 C23 -1.9(10) . . . . ?
Zn1 N1 C22 C23 176.8(6) . . . . ?
C26 N1 C22 C21 178.4(6) . . . . ?
Zn1 N1 C22 C21 -3.0(7) . . . . ?
N2 C21 C22 N1 4.0(9) . . . . ?
C20 C21 C22 N1 -176.4(6) . . . . ?
N2 C21 C22 C23 -175.8(7) . . . . ?
C20 C21 C22 C23 3.9(11) . . . . ?
N1 C22 C23 C24 -0.5(13) . . . . ?
C21 C22 C23 C24 179.3(8) . . . . ?
C22 C23 C24 C25 2.6(16) . . . . ?
C23 C24 C25 C26 -2.3(15) . . . . ?
C22 N1 C26 C25 2.1(10) . . . . ?
Zn1 N1 C26 C25 -176.4(5) . . . . ?
C24 C25 C26 N1 0.0(12) . . . . ?

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
O21 H21B O1 0.85 2.20 3.015(6) 159.9 2_645
O21 H21A O12 0.85 2.13 2.934(5) 157.5 1_455
C20 H20 O12 0.93 2.38 3.224(9) 150.4 4_466
C17 H17 O10 0.93 2.57 3.070(9) 114.1 .
O10 H10B O7 0.89 1.88 2.753(6) 166.5 .
O6 H1 O3 0.82 1.78 2.556(5) 157.0 2_645
O2 H2 O11 0.82 1.80 2.605(4) 168.1 4_566
C52 H52 O20 0.93 2.50 3.087(8) 120.9 .
C51 H51 O6 0.93 2.57 3.407(8) 149.9 3_755
C49 H49 O9 0.93 2.34 3.254(8) 168.7 4_665
C46 H46 O9 0.93 2.58 3.505(9) 170.3 4_665
O20 H20B O17 0.87 2.31 2.930(5) 128.6 4_565
O20 H20B O13 0.87 2.29 2.957(5) 134.1 3_755
O20 H20A O1 0.87 2.59 3.167(5) 125.0 4_565
O20 H20A O13 0.87 2.17 2.887(5) 140.5 .
O19 H19 O8 0.82 1.80 2.591(4) 162.9 4_565
O14 H14 O17 0.82 1.73 2.550(5) 176.0 2_745

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_500-10Zn
_database_code_depnum_ccdc_archive 'CCDC 2125523'
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H26 N6 O10 Zn2'
_chemical_formula_weight         833.37

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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1811(3)
_cell_length_b                   14.8958(8)
_cell_length_c                   15.0957(8)
_cell_angle_alpha                117.148(5)
_cell_angle_beta                 99.183(4)
_cell_angle_gamma                90.486(4)
_cell_volume                     1609.04(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10471
_cell_measurement_theta_min      3.468
_cell_measurement_theta_max      65.994

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   0.609
_exptl_transmission_factor_max   0.673
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.475
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10471
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_full        65.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5604
_reflns_number_gt                4710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0411P)²+1.4901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5604
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.55875(5) 1.27920(3) 0.39350(3) 0.02560(11) Uani 1 1 d . . . . .
Zn2 Zn 0.45999(5) 0.77033(3) 0.17348(3) 0.02718(12) Uani 1 1 d . . . . .
N1 N 0.3243(3) 0.80215(19) 0.28252(18) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.0417(3) 0.8956(2) 0.5114(2) 0.0298(6) Uani 1 1 d . . . . .
N3 N -0.3819(3) 0.77400(19) 0.55489(18) 0.0276(5) Uani 1 1 d . . . . .
N4 N 0.3060(3) 0.72020(18) 0.03791(17) 0.0271(5) Uani 1 1 d . . . . .
N5 N 0.0453(3) 0.6259(2) -0.25586(19) 0.0325(6) Uani 1 1 d . . . . .
N6 N -0.3049(3) 0.39595(18) -0.47876(18) 0.0282(5) Uani 1 1 d . . . . .
O1 O 0.6587(3) 1.14509(16) 0.32913(17) 0.0373(5) Uani 1 1 d . . . . .
O2 O 0.8470(4) 1.25271(17) 0.3350(2) 0.0539(7) Uani 1 1 d . . . . .
O3 O 0.5625(3) 0.89471(16) 0.18339(16) 0.0333(5) Uani 1 1 d . . . . .
O4 O 0.7407(3) 0.94138(16) 0.32828(15) 0.0329(5) Uani 1 1 d . . . . .
O5 O 0.8637(3) 0.80275(15) 0.11280(14) 0.0285(5) Uani 1 1 d . . . . .
O6 O 0.6219(3) 0.67714(18) 0.17625(17) 0.0387(5) Uani 1 1 d . . . . .
O7 O 0.8540(3) 0.60411(18) 0.13879(19) 0.0447(6) Uani 1 1 d . . . . .
O8 O 0.6455(5) 0.7813(3) -0.2329(2) 0.0826(11) Uani 1 1 d . . . . .
O9 O 0.4914(3) 0.6405(2) -0.31624(18) 0.0536(7) Uani 1 1 d . . . . .
O10 O 0.5171(10) 0.9533(7) 0.9159(6) 0.253(4) Uani 1 1 d . . . . .
H1W H 0.5548 0.9020 0.8723 0.304 Uiso 1 1 d R U . . .
H2W H 0.4954 0.9936 0.8909 0.304 Uiso 1 1 d R U . . .
C1 C 0.7883(4) 1.1647(2) 0.3040(2) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.8704(3) 1.0784(2) 0.2317(2) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.8222(3) 0.9770(2) 0.2026(2) 0.0215(6) Uani 1 1 d . . . . .
C4 C 0.6995(3) 0.9381(2) 0.2448(2) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.9029(4) 0.9024(2) 0.1336(2) 0.0246(6) Uani 1 1 d . . . . .
C6 C 1.0294(4) 0.9251(2) 0.0947(2) 0.0330(7) Uani 1 1 d . . . . .
H6 H 1.0816 0.8737 0.0488 0.040 Uiso 1 1 calc R U . . .
C7 C 1.0773(4) 1.0254(2) 0.1248(2) 0.0350(7) Uani 1 1 d . . . . .
H7 H 1.1629 1.0421 0.0997 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9976(4) 1.1011(2) 0.1925(2) 0.0304(7) Uani 1 1 d . . . . .
H8 H 1.0301 1.1685 0.2121 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7664(3) 0.7357(2) 0.0208(2) 0.0233(6) Uani 1 1 d . . . . .
C10 C 0.7010(4) 0.6491(2) 0.0204(2) 0.0264(6) Uani 1 1 d . . . . .
C11 C 0.7292(4) 0.6415(2) 0.1183(2) 0.0300(7) Uani 1 1 d . . . . .
C12 C 0.6095(4) 0.5742(2) -0.0700(2) 0.0349(7) Uani 1 1 d . . . . .
H12 H 0.5690 0.5142 -0.0730 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5784(4) 0.5884(2) -0.1555(2) 0.0367(8) Uani 1 1 d . . . . .
H13 H 0.5167 0.5379 -0.2154 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6383(4) 0.6770(2) -0.1526(2) 0.0291(7) Uani 1 1 d . . . . .
C15 C 0.5916(4) 0.7012(3) -0.2403(2) 0.0392(8) Uani 1 1 d . . . . .
C16 C 0.7347(4) 0.7512(2) -0.0633(2) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.7773 0.8106 -0.0606 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3936(4) 0.8577(2) 0.3816(2) 0.0286(6) Uani 1 1 d . . . . .
H17 H 0.5075 0.8763 0.3989 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3026(4) 0.8874(2) 0.4570(2) 0.0272(6) Uani 1 1 d . . . . .
H18 H 0.3550 0.9253 0.5242 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1309(4) 0.8612(2) 0.4337(2) 0.0258(6) Uani 1 1 d . . . . .
C20 C 0.0585(4) 0.8051(2) 0.3318(2) 0.0302(7) Uani 1 1 d . . . . .
H20 H -0.0554 0.7866 0.3124 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1590(4) 0.7777(2) 0.2607(2) 0.0305(7) Uani 1 1 d . . . . .
H21 H 0.1096 0.7398 0.1929 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1050(4) 0.8540(2) 0.5175(2) 0.0257(6) Uani 1 1 d . . . . .
C23 C -0.1827(4) 0.9122(2) 0.5990(2) 0.0273(6) Uani 1 1 d . . . . .
H23 H -0.1433 0.9795 0.6422 0.033 Uiso 1 1 calc R U . . .
C24 C -0.3166(4) 0.8699(2) 0.6149(2) 0.0273(6) Uani 1 1 d . . . . .
H24 H -0.3651 0.9097 0.6702 0.033 Uiso 1 1 calc R U . . .
C25 C -0.3120(4) 0.7199(2) 0.4742(2) 0.0321(7) Uani 1 1 d . . . . .
H25 H -0.3578 0.6539 0.4305 0.039 Uiso 1 1 calc R U . . .
C26 C -0.1769(4) 0.7557(2) 0.4518(2) 0.0328(7) Uani 1 1 d . . . . .
H26 H -0.1343 0.7152 0.3941 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3319(4) 0.7657(2) -0.0189(2) 0.0284(6) Uani 1 1 d . . . . .
H27 H 0.4117 0.8208 0.0087 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2472(4) 0.7350(2) -0.1141(2) 0.0286(6) Uani 1 1 d . . . . .
H28 H 0.2705 0.7685 -0.1503 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1246(4) 0.6529(2) -0.1585(2) 0.0267(6) Uani 1 1 d . . . . .
C30 C 0.0923(4) 0.6088(2) -0.0985(2) 0.0349(7) Uani 1 1 d . . . . .
H30 H 0.0084 0.5564 -0.1227 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1854(4) 0.6434(2) -0.0036(2) 0.0351(7) Uani 1 1 d . . . . .
H31 H 0.1639 0.6118 0.0346 0.042 Uiso 1 1 calc R U . . .
C32 C -0.0702(4) 0.5472(2) -0.3246(2) 0.0272(6) Uani 1 1 d . . . . .
C33 C -0.1417(4) 0.5544(2) -0.4109(2) 0.0379(8) Uani 1 1 d . . . . .
H33 H -0.1123 0.6106 -0.4186 0.045 Uiso 1 1 calc R U . . .
C34 C -0.2554(4) 0.4787(2) -0.4848(2) 0.0389(8) Uani 1 1 d . . . . .
H34 H -0.3005 0.4852 -0.5420 0.047 Uiso 1 1 calc R U . . .
C35 C -0.2354(4) 0.3895(2) -0.3959(2) 0.0368(8) Uani 1 1 d . . . . .
H35 H -0.2682 0.3329 -0.3899 0.044 Uiso 1 1 calc R U . . .
C36 C -0.1186(4) 0.4608(2) -0.3187(2) 0.0382(8) Uani 1 1 d . . . . .
H36 H -0.0728 0.4513 -0.2635 0.046 Uiso 1 1 calc R U . . .
H2 H 0.090(5) 0.943(3) 0.562(3) 0.038(10) Uiso 1 1 d . . . . .
H5 H 0.076(4) 0.667(2) -0.276(2) 0.023(8) Uiso 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 O9 2.022(3) 2_675 ?
Zn1 O1 2.028(2) . ?
Zn1 N6 2.051(2) 1_666 ?
Zn1 N3 2.057(2) 2_576 ?
Zn1 O8 2.484(3) 2_675 ?
Zn1 C15 2.582(3) 2_675 ?
Zn2 O6 1.937(2) . ?
Zn2 O3 1.959(2) . ?
Zn2 N1 2.012(2) . ?
Zn2 N4 2.025(2) . ?
N1 C21 1.345(4) . ?
N1 C17 1.355(4) . ?
N2 C19 1.379(4) . ?
N2 C22 1.381(4) . ?
N2 H2 0.81(4) . ?
N3 C25 1.340(4) . ?
N3 C24 1.341(4) . ?
N3 Zn1 2.057(2) 2_576 ?
N4 C31 1.343(4) . ?
N4 C27 1.352(4) . ?
N5 C29 1.377(4) . ?
N5 C32 1.379(4) . ?
N5 H5 0.84(3) . ?
N6 C35 1.334(4) . ?
N6 C34 1.342(4) . ?
N6 Zn1 2.051(2) 1_444 ?
O1 C1 1.256(4) . ?
O2 C1 1.236(4) . ?
O3 C4 1.282(3) . ?
O4 C4 1.229(3) . ?
O5 C9 1.388(3) . ?
O5 C5 1.392(3) . ?
O6 C11 1.283(4) . ?
O7 C11 1.231(4) . ?
O8 C15 1.218(5) . ?
O8 Zn1 2.483(3) 2_675 ?
O9 C15 1.244(4) . ?
O9 Zn1 2.022(3) 2_675 ?
O10 H1W 0.8500 . ?
O10 H2W 0.8501 . ?
C1 C2 1.504(4) . ?
C2 C8 1.385(4) . ?
C2 C3 1.400(4) . ?
C3 C5 1.390(4) . ?
C3 C4 1.511(4) . ?
C5 C6 1.379(4) . ?
C6 C7 1.381(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.377(4) . ?
C9 C10 1.389(4) . ?
C10 C12 1.392(4) . ?
C10 C11 1.514(4) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.395(4) . ?
C14 C15 1.517(4) . ?
C15 Zn1 2.581(3) 2_675 ?
C16 H16 0.9300 . ?
C17 C18 1.365(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(4) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C26 1.395(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.366(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.353(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(4) . ?
C30 C31 1.367(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C36 1.389(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.372(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O9 Zn1 O1 120.01(10) 2_675 . ?
O9 Zn1 N6 95.88(10) 2_675 1_666 ?
O1 Zn1 N6 118.41(10) . 1_666 ?
O9 Zn1 N3 123.84(11) 2_675 2_576 ?
O1 Zn1 N3 94.72(10) . 2_576 ?
N6 Zn1 N3 104.76(10) 1_666 2_576 ?
O9 Zn1 O8 55.80(10) 2_675 2_675 ?
O1 Zn1 O8 87.55(12) . 2_675 ?
N6 Zn1 O8 149.96(11) 1_666 2_675 ?
N3 Zn1 O8 86.49(10) 2_576 2_675 ?
O9 Zn1 C15 28.13(11) 2_675 2_675 ?
O1 Zn1 C15 103.61(11) . 2_675 ?
N6 Zn1 C15 123.74(11) 1_666 2_675 ?
N3 Zn1 C15 107.30(10) 2_576 2_675 ?
O8 Zn1 C15 27.75(10) 2_675 2_675 ?
O6 Zn2 O3 112.37(10) . . ?
O6 Zn2 N1 110.83(10) . . ?
O3 Zn2 N1 110.96(10) . . ?
O6 Zn2 N4 113.53(10) . . ?
O3 Zn2 N4 99.23(9) . . ?
N1 Zn2 N4 109.41(10) . . ?
C21 N1 C17 116.9(3) . . ?
C21 N1 Zn2 121.89(19) . . ?
C17 N1 Zn2 120.9(2) . . ?
C19 N2 C22 129.5(3) . . ?
C19 N2 H2 113(3) . . ?
C22 N2 H2 117(3) . . ?
C25 N3 C24 116.6(3) . . ?
C25 N3 Zn1 126.8(2) . 2_576 ?
C24 N3 Zn1 116.15(19) . 2_576 ?
C31 N4 C27 116.4(2) . . ?
C31 N4 Zn2 126.9(2) . . ?
C27 N4 Zn2 116.66(19) . . ?
C29 N5 C32 133.0(3) . . ?
C29 N5 H5 111(2) . . ?
C32 N5 H5 116(2) . . ?
C35 N6 C34 116.2(3) . . ?
C35 N6 Zn1 124.9(2) . 1_444 ?
C34 N6 Zn1 117.7(2) . 1_444 ?
C1 O1 Zn1 105.17(19) . . ?
C4 O3 Zn2 120.47(19) . . ?
C9 O5 C5 120.1(2) . . ?
C11 O6 Zn2 127.5(2) . . ?
C15 O8 Zn1 80.6(2) . 2_675 ?
C15 O9 Zn1 101.8(2) . 2_675 ?
H1W O10 H2W 107.6 . . ?
O2 C1 O1 121.7(3) . . ?
O2 C1 C2 119.5(3) . . ?
O1 C1 C2 118.8(3) . . ?
C8 C2 C3 119.3(3) . . ?
C8 C2 C1 118.2(3) . . ?
C3 C2 C1 122.4(3) . . ?
C5 C3 C2 118.3(3) . . ?
C5 C3 C4 114.6(2) . . ?
C2 C3 C4 126.9(3) . . ?
O4 C4 O3 125.2(3) . . ?
O4 C4 C3 119.8(2) . . ?
O3 C4 C3 114.6(2) . . ?
C6 C5 C3 122.3(3) . . ?
C6 C5 O5 120.1(3) . . ?
C3 C5 O5 117.3(3) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C2 121.3(3) . . ?
C7 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C16 C9 O5 124.6(3) . . ?
C16 C9 C10 121.8(3) . . ?
O5 C9 C10 113.6(2) . . ?
C9 C10 C12 118.1(3) . . ?
C9 C10 C11 118.8(3) . . ?
C12 C10 C11 123.2(3) . . ?
O7 C11 O6 123.9(3) . . ?
O7 C11 C10 118.8(3) . . ?
O6 C11 C10 117.3(3) . . ?
C13 C12 C10 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C16 119.3(3) . . ?
C13 C14 C15 122.5(3) . . ?
C16 C14 C15 117.9(3) . . ?
O8 C15 O9 121.4(3) . . ?
O8 C15 C14 119.8(3) . . ?
O9 C15 C14 118.6(3) . . ?
O8 C15 Zn1 71.6(2) . 2_675 ?
O9 C15 Zn1 50.05(18) . 2_675 ?
C14 C15 Zn1 165.7(2) . 2_675 ?
C9 C16 C14 119.5(3) . . ?
C9 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
N1 C17 C18 122.5(3) . . ?
N1 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N2 C19 C20 123.7(3) . . ?
N2 C19 C18 118.8(3) . . ?
C20 C19 C18 117.5(3) . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N1 C21 C20 124.3(3) . . ?
N1 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
N2 C22 C26 125.0(3) . . ?
N2 C22 C23 117.8(3) . . ?
C26 C22 C23 117.1(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N3 C24 C23 123.4(3) . . ?
N3 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N3 C25 C26 124.2(3) . . ?
N3 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C22 118.7(3) . . ?
C25 C26 H26 120.6 . . ?
C22 C26 H26 120.6 . . ?
N4 C27 C28 123.1(3) . . ?
N4 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N5 C29 C30 126.6(3) . . ?
N5 C29 C28 116.8(3) . . ?
C30 C29 C28 116.6(3) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N4 C31 C30 124.2(3) . . ?
N4 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
N5 C32 C36 127.3(3) . . ?
N5 C32 C33 115.8(3) . . ?
C36 C32 C33 116.8(3) . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
N6 C34 C33 123.3(3) . . ?
N6 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
N6 C35 C36 124.5(3) . . ?
N6 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
C35 C36 C32 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C32 C36 H36 120.5 . . ?

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 12.9(4) . . . . ?
Zn1 O1 C1 C2 -165.2(2) . . . . ?
O2 C1 C2 C8 -7.8(4) . . . . ?
O1 C1 C2 C8 170.3(3) . . . . ?
O2 C1 C2 C3 172.6(3) . . . . ?
O1 C1 C2 C3 -9.2(4) . . . . ?
C8 C2 C3 C5 -1.0(4) . . . . ?
C1 C2 C3 C5 178.6(3) . . . . ?
C8 C2 C3 C4 173.3(3) . . . . ?
C1 C2 C3 C4 -7.1(4) . . . . ?
Zn2 O3 C4 O4 -34.8(4) . . . . ?
Zn2 O3 C4 C3 138.5(2) . . . . ?
C5 C3 C4 O4 98.6(3) . . . . ?
C2 C3 C4 O4 -75.9(4) . . . . ?
C5 C3 C4 O3 -75.1(3) . . . . ?
C2 C3 C4 O3 110.4(3) . . . . ?
C2 C3 C5 C6 1.0(4) . . . . ?
C4 C3 C5 C6 -174.0(3) . . . . ?
C2 C3 C5 O5 174.3(2) . . . . ?
C4 C3 C5 O5 -0.7(4) . . . . ?
C9 O5 C5 C6 -80.1(4) . . . . ?
C9 O5 C5 C3 106.5(3) . . . . ?
C3 C5 C6 C7 -0.2(5) . . . . ?
O5 C5 C6 C7 -173.4(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C2 0.4(5) . . . . ?
C3 C2 C8 C7 0.3(5) . . . . ?
C1 C2 C8 C7 -179.3(3) . . . . ?
C5 O5 C9 C16 16.0(4) . . . . ?
C5 O5 C9 C10 -163.8(3) . . . . ?
C16 C9 C10 C12 3.9(4) . . . . ?
O5 C9 C10 C12 -176.3(3) . . . . ?
C16 C9 C10 C11 -174.8(3) . . . . ?
O5 C9 C10 C11 5.0(4) . . . . ?
Zn2 O6 C11 O7 160.8(2) . . . . ?
Zn2 O6 C11 C10 -17.4(4) . . . . ?
C9 C10 C11 O7 -89.6(4) . . . . ?
C12 C10 C11 O7 91.8(4) . . . . ?
C9 C10 C11 O6 88.7(3) . . . . ?
C12 C10 C11 O6 -89.9(4) . . . . ?
C9 C10 C12 C13 -3.1(5) . . . . ?
C11 C10 C12 C13 175.6(3) . . . . ?
C10 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C16 1.8(5) . . . . ?
C12 C13 C14 C15 -173.0(3) . . . . ?
Zn1 O8 C15 O9 5.4(4) 2_675 . . . ?
Zn1 O8 C15 C14 -170.7(3) 2_675 . . . ?
Zn1 O9 C15 O8 -6.7(4) 2_675 . . . ?
Zn1 O9 C15 C14 169.4(2) 2_675 . . . ?
C13 C14 C15 O8 178.6(4) . . . . ?
C16 C14 C15 O8 3.7(5) . . . . ?
C13 C14 C15 O9 2.5(5) . . . . ?
C16 C14 C15 O9 -172.4(3) . . . . ?
C13 C14 C15 Zn1 37.2(11) . . . 2_675 ?
C16 C14 C15 Zn1 -137.6(9) . . . 2_675 ?
O5 C9 C16 C14 178.4(3) . . . . ?
C10 C9 C16 C14 -1.8(4) . . . . ?
C13 C14 C16 C9 -1.1(5) . . . . ?
C15 C14 C16 C9 174.0(3) . . . . ?
C21 N1 C17 C18 0.7(5) . . . . ?
Zn2 N1 C17 C18 174.7(2) . . . . ?
N1 C17 C18 C19 -0.3(5) . . . . ?
C22 N2 C19 C20 30.2(5) . . . . ?
C22 N2 C19 C18 -152.9(3) . . . . ?
C17 C18 C19 N2 -177.6(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
N2 C19 C20 C21 177.8(3) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C17 N1 C21 C20 -0.2(5) . . . . ?
Zn2 N1 C21 C20 -174.3(2) . . . . ?
C19 C20 C21 N1 -0.5(5) . . . . ?
C19 N2 C22 C26 13.6(5) . . . . ?
C19 N2 C22 C23 -170.6(3) . . . . ?
N2 C22 C23 C24 -172.1(3) . . . . ?
C26 C22 C23 C24 4.0(4) . . . . ?
C25 N3 C24 C23 -2.0(4) . . . . ?
Zn1 N3 C24 C23 170.7(2) 2_576 . . . ?
C22 C23 C24 N3 -1.1(5) . . . . ?
C24 N3 C25 C26 2.0(5) . . . . ?
Zn1 N3 C25 C26 -169.7(2) 2_576 . . . ?
N3 C25 C26 C22 1.0(5) . . . . ?
N2 C22 C26 C25 171.9(3) . . . . ?
C23 C22 C26 C25 -4.0(5) . . . . ?
C31 N4 C27 C28 -2.4(5) . . . . ?
Zn2 N4 C27 C28 174.8(2) . . . . ?
N4 C27 C28 C29 0.6(5) . . . . ?
C32 N5 C29 C30 -7.1(6) . . . . ?
C32 N5 C29 C28 174.8(3) . . . . ?
C27 C28 C29 N5 -179.5(3) . . . . ?
C27 C28 C29 C30 2.3(5) . . . . ?
N5 C29 C30 C31 178.6(3) . . . . ?
C28 C29 C30 C31 -3.3(5) . . . . ?
C27 N4 C31 C30 1.2(5) . . . . ?
Zn2 N4 C31 C30 -175.6(3) . . . . ?
C29 C30 C31 N4 1.7(5) . . . . ?
C29 N5 C32 C36 -12.2(6) . . . . ?
C29 N5 C32 C33 170.0(3) . . . . ?
N5 C32 C33 C34 178.6(3) . . . . ?
C36 C32 C33 C34 0.6(5) . . . . ?
C35 N6 C34 C33 -0.8(5) . . . . ?
Zn1 N6 C34 C33 -168.9(3) 1_444 . . . ?
C32 C33 C34 N6 0.6(6) . . . . ?
C34 N6 C35 C36 -0.3(5) . . . . ?
Zn1 N6 C35 C36 166.9(3) 1_444 . . . ?
N6 C35 C36 C32 1.5(6) . . . . ?
N5 C32 C36 C35 -179.3(3) . . . . ?
C33 C32 C36 C35 -1.6(5) . . . . ?

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
N5 H5 O2 0.84(3) 1.94(3) 2.784(4) 173(3) 2_675
N2 H2 O4 0.81(4) 2.06(4) 2.848(3) 166(4) 2_676
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
N5 H5 O2 0.84(3) 1.94(3) 2.784(4) 173(3) 2_675
N2 H2 O4 0.81(4) 2.06(4) 2.848(3) 166(4) 2_676
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
N5 H5 O2 0.84(3) 1.94(3) 2.784(4) 173(3) 2_675
N2 H2 O4 0.81(4) 2.06(4) 2.848(3) 166(4) 2_676
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
N2 H2 O4 0.81(4) 2.06(4) 2.848(3) 166(4) 2_676
N5 H5 O2 0.84(3) 1.94(3) 2.784(4) 173(3) 2_675
O10 H1W O8 0.85 2.02 2.874(9) 179.0 1_556
O10 H2W O3 0.85 2.41 3.258(8) 178.5 2_676
C18 H18 O4 0.93 2.46 3.158(4) 131.6 2_676
C21 H21 O5 0.93 2.58 3.164(4) 120.9 1_455
C21 H21 O7 0.93 2.65 3.223(4) 120.7 1_455
C24 H24 O1 0.93 2.53 3.084(4) 118.3 2_576
C27 H27 O3 0.93 2.44 3.053(4) 123.1 .
C34 H34 O9 0.93 2.40 3.020(4) 124.2 2_564
N2 H2 O4 0.81(4) 2.06(4) 2.848(3) 166(4) 2_676
N5 H5 O2 0.84(3) 1.94(3) 2.784(4) 173(3) 2_675

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_474-25Zn2
_database_code_depnum_ccdc_archive 'CCDC 2125522'
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N4 O10 Zn2'
_chemical_formula_weight         803.33

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'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.2220(6)
_cell_length_b                   24.6834(15)
_cell_length_c                   13.1944(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.141(7)
_cell_angle_gamma                90
_cell_volume                     3473.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13024
_cell_measurement_theta_min      3.581
_cell_measurement_theta_max      69.828

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   0.669
_exptl_transmission_factor_max   0.697
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.253
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13024
_diffrn_reflns_av_unetI/netI     0.1329
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.581
_diffrn_reflns_theta_max         69.828
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6442
_reflns_number_gt                3159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0852P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6442
_refine_ls_number_parameters     469
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.003
_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 -0.04135(9) 0.87965(5) 0.51433(8) 0.0454(3) Uani 1 1 d . . . . .
Zn2 Zn 0.84271(9) 0.87211(5) 0.90955(8) 0.0509(3) Uani 1 1 d . . . . .
N1 N -0.0229(6) 0.8127(3) 0.4284(6) 0.0558(19) Uani 1 1 d . . . . .
N2 N 0.0211(6) 0.9143(3) 0.3888(5) 0.0508(17) Uani 1 1 d . . . . .
N3 N 0.8472(6) 0.7896(3) 0.9335(5) 0.0524(18) Uani 1 1 d . . . . .
N4 N 0.7792(6) 0.8658(3) 1.0434(5) 0.0536(19) Uani 1 1 d . . . . .
O1 O 0.1529(5) 0.8253(3) 0.6922(4) 0.0558(15) Uani 1 1 d . . . . .
O2 O 0.0894(4) 0.9093(2) 0.6382(4) 0.0457(13) Uani 1 1 d . . . . .
O3 O 0.0251(5) 0.8964(3) 0.9781(4) 0.0665(19) Uani 1 1 d . . . . .
O4 O -0.0205(4) 0.8714(2) 0.8137(4) 0.0554(16) Uani 1 1 d . . . . .
O5 O 0.3965(4) 0.9038(2) 0.7336(4) 0.0420(13) Uani 1 1 d . . . . .
O6 O 0.6669(6) 0.8743(3) 0.7683(6) 0.084(2) Uani 1 1 d . . . . .
O7 O 0.7532(6) 0.9459(3) 0.8543(5) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.1820(4) 1.0680(2) 0.5296(4) 0.0554(15) Uani 1 1 d . . . . .
O9 O 0.3369(6) 1.1180(3) 0.5124(7) 0.112(3) Uani 1 1 d . . . . .
O10 O -0.1321(5) 0.8328(2) 0.6066(4) 0.0615(17) Uani 1 1 d . . . . .
H1W H -0.0975 0.8440 0.6699 0.074 Uiso 1 1 d R U . . .
H2W H -0.1984 0.8480 0.5675 0.074 Uiso 1 1 d R U . . .
C1 C 0.1517(6) 0.8739(4) 0.7051(6) 0.0386(18) Uani 1 1 d . . . . .
C2 C 0.2308(6) 0.8982(3) 0.8113(5) 0.0353(17) Uani 1 1 d . . . . .
C3 C 0.1872(6) 0.9049(3) 0.8981(6) 0.0413(19) Uani 1 1 d . . . . .
C4 C 0.0570(7) 0.8895(3) 0.8954(6) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.2680(7) 0.9260(3) 0.9917(6) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.2393 0.9299 1.0503 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3897(7) 0.9416(4) 1.0015(6) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.4414 0.9562 1.0650 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4323(7) 0.9350(3) 0.9142(6) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.5134 0.9452 0.9181 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3530(6) 0.9133(3) 0.8221(6) 0.0402(18) Uani 1 1 d . . . . .
C9 C 0.4393(7) 0.9503(3) 0.6933(6) 0.0414(18) Uani 1 1 d . . . . .
C10 C 0.5663(7) 0.9587(4) 0.7105(7) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.6664(8) 0.9235(4) 0.7819(8) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.6015(8) 1.0046(4) 0.6681(8) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.6862 1.0108 0.6783 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5161(7) 1.0409(4) 0.6119(7) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.5428 1.0712 0.5830 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3876(7) 1.0335(3) 0.5965(6) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.2973(7) 1.0769(4) 0.5419(6) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.3498(6) 0.9884(3) 0.6376(6) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.2652 0.9829 0.6288 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0432(9) 0.7622(4) 0.4566(9) 0.089(2) Uani 1 1 d . U . . .
H17 H -0.0690 0.7567 0.5163 0.107 Uiso 1 1 calc R U . . .
C18 C -0.0259(10) 0.7172(5) 0.3965(9) 0.091(2) Uani 1 1 d . U . . .
H18 H -0.0431 0.6824 0.4146 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0165(10) 0.7258(5) 0.3110(9) 0.090(2) Uani 1 1 d . U . . .
H19 H 0.0296 0.6965 0.2713 0.108 Uiso 1 1 calc R U . . .
C20 C 0.0393(10) 0.7768(4) 0.2847(9) 0.089(2) Uani 1 1 d . U . . .
H20 H 0.0687 0.7822 0.2269 0.106 Uiso 1 1 calc R U . . .
C21 C 0.0200(8) 0.8214(4) 0.3422(7) 0.059(3) Uani 1 1 d . . . . .
C22 C 0.0375(6) 0.8783(4) 0.3181(6) 0.050(2) Uani 1 1 d . . . . .
C23 C 0.0639(8) 0.8945(4) 0.2260(6) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.0774 0.8692 0.1784 0.069 Uiso 1 1 calc R U . . .
C24 C 0.0693(7) 0.9495(5) 0.2083(7) 0.067(3) Uani 1 1 d . . . . .
H24 H 0.0853 0.9618 0.1472 0.080 Uiso 1 1 calc R U . . .
C25 C 0.0509(8) 0.9863(4) 0.2807(6) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.0538 1.0234 0.2696 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0280(8) 0.9660(4) 0.3697(6) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.0167 0.9905 0.4195 0.074 Uiso 1 1 calc R U . . .
C27 C 0.8916(10) 0.7514(5) 0.8824(8) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.9187 0.7627 0.8260 0.096 Uiso 1 1 calc R U . . .
C28 C 0.9003(12) 0.6977(5) 0.9063(9) 0.099(4) Uani 1 1 d . . . . .
H28 H 0.9322 0.6734 0.8674 0.118 Uiso 1 1 calc R U . . .
C29 C 0.8610(12) 0.6804(5) 0.9886(9) 0.096(4) Uani 1 1 d . . . . .
H29 H 0.8664 0.6440 1.0079 0.115 Uiso 1 1 calc R U . . .
C30 C 0.8133(9) 0.7177(4) 1.0424(7) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.7833 0.7066 1.0972 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8098(7) 0.7723(4) 1.0150(6) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.7685(7) 0.8153(4) 1.0734(6) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.7221(7) 0.8049(4) 1.1591(6) 0.061(3) Uani 1 1 d . . . . .
H33 H 0.7133 0.7696 1.1804 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6902(9) 0.8484(5) 1.2103(8) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.6589 0.8423 1.2668 0.090 Uiso 1 1 calc R U . . .
C35 C 0.7033(8) 0.9004(5) 1.1802(8) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.6825 0.9298 1.2154 0.089 Uiso 1 1 calc R U . . .
C36 C 0.7493(8) 0.9076(5) 1.0941(7) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.7592 0.9426 1.0717 0.082 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 O2 1.966(5) . ?
Zn1 O8 1.982(5) 3_576 ?
Zn1 N1 2.051(7) . ?
Zn1 O10 2.152(5) . ?
Zn1 N2 2.165(7) . ?
Zn2 O3 2.052(5) 1_655 ?
Zn2 N3 2.059(7) . ?
Zn2 O7 2.098(7) . ?
Zn2 N4 2.106(7) . ?
Zn2 O6 2.254(7) . ?
Zn2 O4 2.272(5) 1_655 ?
Zn2 C11 2.507(9) . ?
Zn2 C4 2.506(7) 1_655 ?
N1 C17 1.342(12) . ?
N1 C21 1.382(11) . ?
N2 C26 1.309(11) . ?
N2 C22 1.342(10) . ?
N3 C27 1.341(11) . ?
N3 C31 1.340(9) . ?
N4 C32 1.324(10) . ?
N4 C36 1.329(11) . ?
O1 C1 1.212(9) . ?
O2 C1 1.284(9) . ?
O3 C4 1.262(9) . ?
O3 Zn2 2.052(5) 1_455 ?
O4 C4 1.238(9) . ?
O4 Zn2 2.272(5) 1_455 ?
O5 C9 1.410(8) . ?
O5 C8 1.419(8) . ?
O6 C11 1.228(11) . ?
O7 C11 1.259(11) . ?
O8 C15 1.272(9) . ?
O8 Zn1 1.981(5) 3_576 ?
O9 C15 1.219(10) . ?
O10 H1W 0.8500 . ?
O10 H2W 0.8500 . ?
C1 C2 1.529(9) . ?
C2 C8 1.384(9) . ?
C2 C3 1.388(9) . ?
C3 C5 1.386(10) . ?
C3 C4 1.499(9) . ?
C4 Zn2 2.506(7) 1_455 ?
C5 C6 1.386(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(10) . ?
C7 H7 0.9300 . ?
C9 C10 1.387(9) . ?
C9 C16 1.405(10) . ?
C10 C12 1.374(11) . ?
C10 C11 1.498(11) . ?
C12 C13 1.353(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(10) . ?
C13 H13 0.9300 . ?
C14 C16 1.363(10) . ?
C14 C15 1.496(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.466(12) . ?
C22 C23 1.396(11) . ?
C23 C24 1.384(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.360(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.469(11) . ?
C32 C33 1.408(10) . ?
C33 C34 1.375(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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 O8 108.7(2) . 3_576 ?
O2 Zn1 N1 125.6(2) . . ?
O8 Zn1 N1 124.9(2) 3_576 . ?
O2 Zn1 O10 95.3(2) . . ?
O8 Zn1 O10 92.4(2) 3_576 . ?
N1 Zn1 O10 91.5(3) . . ?
O2 Zn1 N2 98.8(2) . . ?
O8 Zn1 N2 86.4(2) 3_576 . ?
N1 Zn1 N2 77.4(3) . . ?
O10 Zn1 N2 165.5(2) . . ?
O3 Zn2 N3 104.3(3) 1_655 . ?
O3 Zn2 O7 101.7(3) 1_655 . ?
N3 Zn2 O7 153.9(3) . . ?
O3 Zn2 N4 101.7(2) 1_655 . ?
N3 Zn2 N4 78.3(3) . . ?
O7 Zn2 N4 96.0(3) . . ?
O3 Zn2 O6 148.6(2) 1_655 . ?
N3 Zn2 O6 97.1(3) . . ?
O7 Zn2 O6 59.4(2) . . ?
N4 Zn2 O6 104.9(3) . . ?
O3 Zn2 O4 59.60(19) 1_655 1_655 ?
N3 Zn2 O4 95.1(2) . 1_655 ?
O7 Zn2 O4 98.4(2) . 1_655 ?
N4 Zn2 O4 158.4(2) . 1_655 ?
O6 Zn2 O4 96.3(2) . 1_655 ?
O3 Zn2 C11 128.2(3) 1_655 . ?
N3 Zn2 C11 125.5(3) . . ?
O7 Zn2 C11 30.1(3) . . ?
N4 Zn2 C11 101.4(3) . . ?
O6 Zn2 C11 29.3(3) . . ?
O4 Zn2 C11 99.1(2) 1_655 . ?
O3 Zn2 C4 30.1(2) 1_655 1_655 ?
N3 Zn2 C4 101.7(3) . 1_655 ?
O7 Zn2 C4 101.1(3) . 1_655 ?
N4 Zn2 C4 131.2(2) . 1_655 ?
O6 Zn2 C4 123.2(3) . 1_655 ?
O4 Zn2 C4 29.5(2) 1_655 1_655 ?
C11 Zn2 C4 116.0(3) . 1_655 ?
C17 N1 C21 120.4(9) . . ?
C17 N1 Zn1 122.7(7) . . ?
C21 N1 Zn1 116.8(6) . . ?
C26 N2 C22 118.9(8) . . ?
C26 N2 Zn1 125.8(6) . . ?
C22 N2 Zn1 114.7(6) . . ?
C27 N3 C31 116.0(8) . . ?
C27 N3 Zn2 127.8(6) . . ?
C31 N3 Zn2 116.0(6) . . ?
C32 N4 C36 121.3(8) . . ?
C32 N4 Zn2 114.0(6) . . ?
C36 N4 Zn2 124.7(7) . . ?
C1 O2 Zn1 115.1(5) . . ?
C4 O3 Zn2 95.3(5) . 1_455 ?
C4 O4 Zn2 85.8(4) . 1_455 ?
C9 O5 C8 114.9(6) . . ?
C11 O6 Zn2 86.9(6) . . ?
C11 O7 Zn2 93.3(6) . . ?
C15 O8 Zn1 127.6(6) . 3_576 ?
Zn1 O10 H1W 103.2 . . ?
Zn1 O10 H2W 84.1 . . ?
H1W O10 H2W 119.8 . . ?
O1 C1 O2 127.2(7) . . ?
O1 C1 C2 119.3(7) . . ?
O2 C1 C2 113.5(7) . . ?
C8 C2 C3 118.4(7) . . ?
C8 C2 C1 118.3(6) . . ?
C3 C2 C1 123.3(6) . . ?
C5 C3 C2 118.6(7) . . ?
C5 C3 C4 118.6(7) . . ?
C2 C3 C4 122.8(7) . . ?
O4 C4 O3 119.3(7) . . ?
O4 C4 C3 121.9(7) . . ?
O3 C4 C3 118.8(7) . . ?
O4 C4 Zn2 64.7(4) . 1_455 ?
O3 C4 Zn2 54.6(4) . 1_455 ?
C3 C4 Zn2 172.7(6) . 1_455 ?
C6 C5 C3 122.7(7) . . ?
C6 C5 H5 118.7 . . ?
C3 C5 H5 118.7 . . ?
C5 C6 C7 118.3(7) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C2 123.0(7) . . ?
C7 C8 O5 119.9(6) . . ?
C2 C8 O5 117.1(6) . . ?
C10 C9 C16 121.1(7) . . ?
C10 C9 O5 120.9(7) . . ?
C16 C9 O5 118.0(6) . . ?
C12 C10 C9 117.9(8) . . ?
C12 C10 C11 118.6(7) . . ?
C9 C10 C11 123.2(8) . . ?
O6 C11 O7 120.4(9) . . ?
O6 C11 C10 121.2(9) . . ?
O7 C11 C10 118.4(9) . . ?
O6 C11 Zn2 63.8(5) . . ?
O7 C11 Zn2 56.6(5) . . ?
C10 C11 Zn2 175.0(8) . . ?
C13 C12 C10 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C10 C12 H12 119.2 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C16 C14 C13 118.8(7) . . ?
C16 C14 C15 121.9(7) . . ?
C13 C14 C15 119.2(8) . . ?
O9 C15 O8 124.1(8) . . ?
O9 C15 C14 119.3(8) . . ?
O8 C15 C14 116.6(8) . . ?
C14 C16 C9 119.6(7) . . ?
C14 C16 H16 120.2 . . ?
C9 C16 H16 120.2 . . ?
N1 C17 C18 120.6(12) . . ?
N1 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.1(12) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 119.8(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.5(13) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
N1 C21 C20 118.6(10) . . ?
N1 C21 C22 115.6(8) . . ?
C20 C21 C22 125.8(10) . . ?
N2 C22 C23 121.9(9) . . ?
N2 C22 C21 115.2(8) . . ?
C23 C22 C21 122.8(9) . . ?
C24 C23 C22 117.4(9) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 120.4(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 117.4(10) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
N2 C26 C25 124.0(9) . . ?
N2 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N3 C27 C28 125.4(10) . . ?
N3 C27 H27 117.3 . . ?
C28 C27 H27 117.3 . . ?
C27 C28 C29 118.2(11) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C30 118.5(11) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 120.1(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 121.7(8) . . ?
N3 C31 C32 114.8(8) . . ?
C30 C31 C32 123.4(8) . . ?
N4 C32 C33 120.2(9) . . ?
N4 C32 C31 116.7(7) . . ?
C33 C32 C31 123.0(9) . . ?
C34 C33 C32 117.9(10) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C35 C34 C33 121.6(9) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 117.2(10) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 H35 121.4 . . ?
N4 C36 C35 121.7(10) . . ?
N4 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?

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
Zn1 O2 C1 O1 12.9(9) . . . . ?
Zn1 O2 C1 C2 -166.9(4) . . . . ?
O1 C1 C2 C8 89.6(9) . . . . ?
O2 C1 C2 C8 -90.6(8) . . . . ?
O1 C1 C2 C3 -88.9(9) . . . . ?
O2 C1 C2 C3 90.9(9) . . . . ?
C8 C2 C3 C5 -0.3(12) . . . . ?
C1 C2 C3 C5 178.2(7) . . . . ?
C8 C2 C3 C4 -179.4(7) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
Zn2 O4 C4 O3 1.7(8) 1_455 . . . ?
Zn2 O4 C4 C3 -176.5(7) 1_455 . . . ?
Zn2 O3 C4 O4 -1.9(9) 1_455 . . . ?
Zn2 O3 C4 C3 176.4(6) 1_455 . . . ?
C5 C3 C4 O4 178.5(8) . . . . ?
C2 C3 C4 O4 -2.4(13) . . . . ?
C5 C3 C4 O3 0.3(12) . . . . ?
C2 C3 C4 O3 179.4(8) . . . . ?
C2 C3 C5 C6 1.2(13) . . . . ?
C4 C3 C5 C6 -179.7(8) . . . . ?
C3 C5 C6 C7 -0.9(14) . . . . ?
C5 C6 C7 C8 -0.2(13) . . . . ?
C6 C7 C8 C2 1.0(13) . . . . ?
C6 C7 C8 O5 -177.1(7) . . . . ?
C3 C2 C8 C7 -0.8(12) . . . . ?
C1 C2 C8 C7 -179.4(7) . . . . ?
C3 C2 C8 O5 177.3(7) . . . . ?
C1 C2 C8 O5 -1.2(10) . . . . ?
C9 O5 C8 C7 -59.6(9) . . . . ?
C9 O5 C8 C2 122.2(7) . . . . ?
C8 O5 C9 C10 106.8(8) . . . . ?
C8 O5 C9 C16 -71.8(8) . . . . ?
C16 C9 C10 C12 -2.2(13) . . . . ?
O5 C9 C10 C12 179.3(8) . . . . ?
C16 C9 C10 C11 171.2(8) . . . . ?
O5 C9 C10 C11 -7.3(13) . . . . ?
Zn2 O6 C11 O7 2.3(9) . . . . ?
Zn2 O6 C11 C10 179.7(7) . . . . ?
Zn2 O7 C11 O6 -2.4(9) . . . . ?
Zn2 O7 C11 C10 -179.9(6) . . . . ?
C12 C10 C11 O6 -131.0(10) . . . . ?
C9 C10 C11 O6 55.7(13) . . . . ?
C12 C10 C11 O7 46.5(13) . . . . ?
C9 C10 C11 O7 -126.8(9) . . . . ?
C9 C10 C12 C13 0.4(15) . . . . ?
C11 C10 C12 C13 -173.2(9) . . . . ?
C10 C12 C13 C14 1.3(16) . . . . ?
C12 C13 C14 C16 -1.2(14) . . . . ?
C12 C13 C14 C15 174.8(9) . . . . ?
Zn1 O8 C15 O9 -12.0(14) 3_576 . . . ?
Zn1 O8 C15 C14 168.0(5) 3_576 . . . ?
C16 C14 C15 O9 175.5(9) . . . . ?
C13 C14 C15 O9 -0.4(14) . . . . ?
C16 C14 C15 O8 -4.4(12) . . . . ?
C13 C14 C15 O8 179.6(8) . . . . ?
C13 C14 C16 C9 -0.5(12) . . . . ?
C15 C14 C16 C9 -176.5(7) . . . . ?
C10 C9 C16 C14 2.2(12) . . . . ?
O5 C9 C16 C14 -179.2(7) . . . . ?
C21 N1 C17 C18 -2.4(13) . . . . ?
Zn1 N1 C17 C18 -178.2(7) . . . . ?
N1 C17 C18 C19 2.4(15) . . . . ?
C17 C18 C19 C20 -1.0(16) . . . . ?
C18 C19 C20 C21 -0.4(16) . . . . ?
C17 N1 C21 C20 1.0(12) . . . . ?
Zn1 N1 C21 C20 177.1(6) . . . . ?
C17 N1 C21 C22 179.3(7) . . . . ?
Zn1 N1 C21 C22 -4.6(9) . . . . ?
C19 C20 C21 N1 0.4(14) . . . . ?
C19 C20 C21 C22 -177.7(8) . . . . ?
C26 N2 C22 C23 1.3(11) . . . . ?
Zn1 N2 C22 C23 172.8(6) . . . . ?
C26 N2 C22 C21 -176.1(7) . . . . ?
Zn1 N2 C22 C21 -4.6(8) . . . . ?
N1 C21 C22 N2 6.1(10) . . . . ?
C20 C21 C22 N2 -175.8(8) . . . . ?
N1 C21 C22 C23 -171.3(7) . . . . ?
C20 C21 C22 C23 6.9(13) . . . . ?
N2 C22 C23 C24 -1.8(12) . . . . ?
C21 C22 C23 C24 175.3(7) . . . . ?
C22 C23 C24 C25 1.0(12) . . . . ?
C23 C24 C25 C26 0.3(13) . . . . ?
C22 N2 C26 C25 0.2(13) . . . . ?
Zn1 N2 C26 C25 -170.3(6) . . . . ?
C24 C25 C26 N2 -0.9(14) . . . . ?
C31 N3 C27 C28 0.6(16) . . . . ?
Zn2 N3 C27 C28 175.2(9) . . . . ?
N3 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 0.8(19) . . . . ?
C28 C29 C30 C31 -2.2(18) . . . . ?
C27 N3 C31 C30 -2.0(12) . . . . ?
Zn2 N3 C31 C30 -177.3(7) . . . . ?
C27 N3 C31 C32 176.6(8) . . . . ?
Zn2 N3 C31 C32 1.3(9) . . . . ?
C29 C30 C31 N3 2.9(15) . . . . ?
C29 C30 C31 C32 -175.6(9) . . . . ?
C36 N4 C32 C33 1.4(11) . . . . ?
Zn2 N4 C32 C33 -177.4(6) . . . . ?
C36 N4 C32 C31 -177.2(7) . . . . ?
Zn2 N4 C32 C31 4.0(8) . . . . ?
N3 C31 C32 N4 -3.6(10) . . . . ?
C30 C31 C32 N4 175.0(8) . . . . ?
N3 C31 C32 C33 177.8(7) . . . . ?
C30 C31 C32 C33 -3.6(13) . . . . ?
N4 C32 C33 C34 -0.7(12) . . . . ?
C31 C32 C33 C34 177.8(8) . . . . ?
C32 C33 C34 C35 -0.4(14) . . . . ?
C33 C34 C35 C36 0.7(15) . . . . ?
C32 N4 C36 C35 -1.0(13) . . . . ?
Zn2 N4 C36 C35 177.6(6) . . . . ?
C34 C35 C36 N4 0.0(14) . . . . ?

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
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_471-24Zn
_database_code_depnum_ccdc_archive 'CCDC 2125525'
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 N2 O9 Zn2'
_chemical_formula_weight         631.15

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'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.9820(8)
_cell_length_b                   8.5001(5)
_cell_length_c                   20.1799(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.702(7)
_cell_angle_gamma                90
_cell_volume                     2395.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8190
_cell_measurement_theta_min      4.387
_cell_measurement_theta_max      65.000

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   0.526
_exptl_transmission_factor_max   0.548
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.007
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8190
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.387
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_full        65.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             3945
_reflns_number_gt                2917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0599P)²] 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_number_reflns         3945
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.44121(4) 0.06257(8) 0.22250(4) 0.0286(2) Uani 1 1 d . . . . .
Zn2 Zn -0.08835(4) 0.41157(8) 0.51102(4) 0.0267(2) Uani 1 1 d . . . . .
N1 N 0.4802(3) -0.0636(5) 0.1401(3) 0.0375(12) Uani 1 1 d . . . . .
N2 N -0.1806(3) 0.2514(5) 0.5476(2) 0.0311(10) Uani 1 1 d . . . . .
O1 O 0.3388(2) 0.1767(5) 0.2890(2) 0.0383(10) Uani 1 1 d . . . . .
O2 O 0.3028(2) -0.0146(5) 0.2210(2) 0.0404(10) Uani 1 1 d . . . . .
O3 O 0.0901(2) 0.4276(4) 0.41482(19) 0.0341(9) Uani 1 1 d . . . . .
O4 O -0.0452(2) 0.2948(4) 0.43051(19) 0.0354(9) Uani 1 1 d . . . . .
O5 O -0.1130(2) 0.1618(4) 0.3111(2) 0.0376(10) Uani 1 1 d . . . . .
O6 O -0.0400(2) -0.3278(5) 0.4409(2) 0.0435(11) Uani 1 1 d . . . . .
O7 O -0.1802(3) -0.4457(4) 0.4549(2) 0.0407(10) Uani 1 1 d . . . . .
O8 O -0.4513(2) 0.0294(4) 0.2855(2) 0.0379(10) Uani 1 1 d . . . . .
O9 O -0.4680(2) -0.2212(4) 0.31557(19) 0.0318(9) Uani 1 1 d . . . . .
C1 C 0.2785(3) 0.0879(7) 0.2616(3) 0.0327(13) Uani 1 1 d . . . . .
C2 C 0.1752(3) 0.1046(6) 0.2760(3) 0.0315(13) Uani 1 1 d . . . . .
C3 C 0.1482(3) 0.2022(6) 0.3266(3) 0.0269(12) Uani 1 1 d . . . . .
H3 H 0.1952 0.2588 0.3505 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0531(3) 0.2188(6) 0.3431(3) 0.0284(12) Uani 1 1 d . . . . .
C5 C 0.0304(3) 0.3229(6) 0.4004(3) 0.0287(12) Uani 1 1 d . . . . .
C6 C -0.0153(3) 0.1384(6) 0.3027(3) 0.0327(14) Uani 1 1 d . . . . .
C7 C 0.0089(4) 0.0484(7) 0.2489(3) 0.0468(17) Uani 1 1 d . . . . .
H7 H -0.0384 0.0027 0.2213 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1050(4) 0.0276(7) 0.2370(3) 0.0438(16) Uani 1 1 d . . . . .
H8 H 0.1226 -0.0381 0.2029 0.053 Uiso 1 1 calc R U . . .
C9 C -0.1630(3) 0.0322(6) 0.3320(3) 0.0317(13) Uani 1 1 d . . . . .
C10 C -0.1213(3) -0.0875(6) 0.3691(3) 0.0358(14) Uani 1 1 d . . . . .
H10 H -0.0558 -0.0861 0.3796 0.043 Uiso 1 1 calc R U . . .
C11 C -0.1776(3) -0.2107(6) 0.3908(3) 0.0306(13) Uani 1 1 d . . . . .
C12 C -0.1297(4) -0.3388(6) 0.4324(3) 0.0355(14) Uani 1 1 d . . . . .
C13 C -0.2605(3) 0.0319(6) 0.3159(3) 0.0318(13) Uani 1 1 d . . . . .
H13 H -0.2886 0.1149 0.2921 0.038 Uiso 1 1 calc R U . . .
C14 C -0.3156(3) -0.0937(6) 0.3357(3) 0.0278(12) Uani 1 1 d . . . . .
C15 C -0.4194(3) -0.0975(6) 0.3107(3) 0.0259(12) Uani 1 1 d . . . . .
C16 C -0.2753(3) -0.2135(6) 0.3735(3) 0.0275(12) Uani 1 1 d . . . . .
H16 H -0.3132 -0.2960 0.3874 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5697(4) -0.0637(7) 0.1201(4) 0.0490(17) Uani 1 1 d . . . . .
H17 H 0.6168 -0.0145 0.1468 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5958(5) -0.1321(9) 0.0627(4) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.6592 -0.1284 0.0509 0.075 Uiso 1 1 calc R U . . .
C19 C 0.5292(6) -0.2054(9) 0.0230(4) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.5457 -0.2526 -0.0165 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4366(6) -0.2081(11) 0.0427(4) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.3890 -0.2581 0.0167 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4144(5) -0.1357(9) 0.1017(4) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.3514 -0.1378 0.1146 0.071 Uiso 1 1 calc R U . . .
C22 C -0.1962(4) 0.1143(7) 0.5176(3) 0.0477(16) Uani 1 1 d . . . . .
H22 H -0.1599 0.0895 0.4816 0.057 Uiso 1 1 calc R U . . .
C23 C -0.2632(5) 0.0068(8) 0.5367(4) 0.063(2) Uani 1 1 d . . . . .
H23 H -0.2702 -0.0901 0.5157 0.075 Uiso 1 1 calc R U . . .
C24 C -0.3192(4) 0.0478(7) 0.5881(4) 0.0499(18) Uani 1 1 d . . . . .
H24 H -0.3679 -0.0188 0.6006 0.060 Uiso 1 1 calc R U . . .
C25 C -0.3031(4) 0.1851(8) 0.6202(3) 0.0496(17) Uani 1 1 d . . . . .
H25 H -0.3394 0.2126 0.6558 0.060 Uiso 1 1 calc R U . . .
C26 C -0.2330(4) 0.2834(7) 0.5998(3) 0.0440(16) Uani 1 1 d . . . . .
H26 H -0.2212 0.3764 0.6231 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 O8 1.943(3) 1_655 ?
Zn1 O9 2.033(3) 2 ?
Zn1 O2 2.043(3) . ?
Zn1 N1 2.073(5) . ?
Zn1 O1 2.231(4) . ?
Zn2 O4 2.020(4) . ?
Zn2 O3 2.028(4) 3_566 ?
Zn2 N2 2.038(4) . ?
Zn2 O7 2.066(4) 1_565 ?
Zn2 O6 2.122(3) 3_556 ?
Zn2 Zn2 2.9437(12) 3_566 ?
N1 C21 1.325(8) . ?
N1 C17 1.333(7) . ?
N2 C22 1.326(7) . ?
N2 C26 1.338(7) . ?
O1 C1 1.243(6) . ?
O2 C1 1.253(6) . ?
O3 C5 1.245(6) . ?
O3 Zn2 2.028(4) 3_566 ?
O4 C5 1.266(5) . ?
O5 C9 1.382(6) . ?
O5 C6 1.399(5) . ?
O6 C12 1.261(6) . ?
O6 Zn2 2.122(3) 3_556 ?
O7 C12 1.250(6) . ?
O7 Zn2 2.066(4) 1_545 ?
O8 C15 1.265(6) . ?
O8 Zn1 1.943(3) 1_455 ?
O9 C15 1.258(6) . ?
O9 Zn1 2.033(3) 2_545 ?
C1 C2 1.494(6) . ?
C2 C3 1.382(7) . ?
C2 C8 1.392(7) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.405(7) . ?
C4 C5 1.502(7) . ?
C6 C7 1.382(8) . ?
C7 C8 1.387(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.376(7) . ?
C9 C13 1.386(6) . ?
C10 C11 1.393(7) . ?
C10 H10 0.9300 . ?
C11 C16 1.394(6) . ?
C11 C12 1.512(7) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9300 . ?
C14 C16 1.377(7) . ?
C14 C15 1.514(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.377(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.349(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
O8 Zn1 O9 103.20(14) 1_655 2 ?
O8 Zn1 O2 131.76(18) 1_655 . ?
O9 Zn1 O2 118.40(15) 2 . ?
O8 Zn1 N1 103.04(18) 1_655 . ?
O9 Zn1 N1 95.99(16) 2 . ?
O2 Zn1 N1 96.15(17) . . ?
O8 Zn1 O1 99.63(16) 1_655 . ?
O9 Zn1 O1 88.22(14) 2 . ?
O2 Zn1 O1 60.91(14) . . ?
N1 Zn1 O1 155.29(16) . . ?
O4 Zn2 O3 159.89(14) . 3_566 ?
O4 Zn2 N2 100.45(17) . . ?
O3 Zn2 N2 98.82(17) 3_566 . ?
O4 Zn2 O7 92.82(17) . 1_565 ?
O3 Zn2 O7 88.84(16) 3_566 1_565 ?
N2 Zn2 O7 101.73(16) . 1_565 ?
O4 Zn2 O6 85.68(15) . 3_556 ?
O3 Zn2 O6 85.88(15) 3_566 3_556 ?
N2 Zn2 O6 98.42(16) . 3_556 ?
O7 Zn2 O6 159.73(15) 1_565 3_556 ?
O4 Zn2 Zn2 81.07(10) . 3_566 ?
O3 Zn2 Zn2 78.84(10) 3_566 3_566 ?
N2 Zn2 Zn2 161.10(13) . 3_566 ?
O7 Zn2 Zn2 97.00(11) 1_565 3_566 ?
O6 Zn2 Zn2 62.79(11) 3_556 3_566 ?
C21 N1 C17 117.3(6) . . ?
C21 N1 Zn1 120.4(4) . . ?
C17 N1 Zn1 121.9(4) . . ?
C22 N2 C26 117.0(5) . . ?
C22 N2 Zn2 121.0(4) . . ?
C26 N2 Zn2 121.9(4) . . ?
C1 O1 Zn1 84.8(3) . . ?
C1 O2 Zn1 93.1(3) . . ?
C5 O3 Zn2 128.5(3) . 3_566 ?
C5 O4 Zn2 125.5(4) . . ?
C9 O5 C6 115.8(4) . . ?
C12 O6 Zn2 148.4(4) . 3_556 ?
C12 O7 Zn2 106.2(3) . 1_545 ?
C15 O8 Zn1 129.4(3) . 1_455 ?
C15 O9 Zn1 128.1(3) . 2_545 ?
O1 C1 O2 121.0(4) . . ?
O1 C1 C2 119.8(5) . . ?
O2 C1 C2 119.2(5) . . ?
C3 C2 C8 119.4(5) . . ?
C3 C2 C1 120.1(5) . . ?
C8 C2 C1 120.5(5) . . ?
C2 C3 C4 122.3(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C6 116.3(5) . . ?
C3 C4 C5 118.8(5) . . ?
C6 C4 C5 124.8(4) . . ?
O3 C5 O4 126.1(5) . . ?
O3 C5 C4 115.9(4) . . ?
O4 C5 C4 118.0(5) . . ?
C7 C6 O5 116.8(5) . . ?
C7 C6 C4 122.7(5) . . ?
O5 C6 C4 120.1(5) . . ?
C6 C7 C8 118.8(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C2 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C2 C8 H8 119.8 . . ?
C10 C9 O5 123.2(4) . . ?
C10 C9 C13 120.9(5) . . ?
O5 C9 C13 115.8(5) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C16 119.7(5) . . ?
C10 C11 C12 118.3(4) . . ?
C16 C11 C12 122.0(5) . . ?
O7 C12 O6 125.4(5) . . ?
O7 C12 C11 118.8(5) . . ?
O6 C12 C11 115.8(5) . . ?
C9 C13 C14 119.1(5) . . ?
C9 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C16 C14 C13 120.7(5) . . ?
C16 C14 C15 121.9(4) . . ?
C13 C14 C15 117.3(5) . . ?
O9 C15 O8 124.2(4) . . ?
O9 C15 C14 120.3(4) . . ?
O8 C15 C14 115.5(4) . . ?
C14 C16 C11 119.8(5) . . ?
C14 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
N1 C17 C18 123.4(6) . . ?
N1 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N1 C21 C20 122.0(7) . . ?
N1 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
N2 C22 C23 123.7(6) . . ?
N2 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C24 C23 C22 117.6(7) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 122.6(6) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?

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 5.5(5) . . . . ?
Zn1 O1 C1 C2 -173.4(5) . . . . ?
Zn1 O2 C1 O1 -6.0(6) . . . . ?
Zn1 O2 C1 C2 173.0(4) . . . . ?
O1 C1 C2 C3 -9.4(8) . . . . ?
O2 C1 C2 C3 171.6(5) . . . . ?
O1 C1 C2 C8 167.9(6) . . . . ?
O2 C1 C2 C8 -11.1(9) . . . . ?
C8 C2 C3 C4 4.3(9) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C2 C3 C4 C6 -3.9(8) . . . . ?
C2 C3 C4 C5 177.8(5) . . . . ?
Zn2 O3 C5 O4 -0.5(8) 3_566 . . . ?
Zn2 O3 C5 C4 -178.7(3) 3_566 . . . ?
Zn2 O4 C5 O3 -0.8(8) . . . . ?
Zn2 O4 C5 C4 177.3(3) . . . . ?
C3 C4 C5 O3 24.0(7) . . . . ?
C6 C4 C5 O3 -154.1(5) . . . . ?
C3 C4 C5 O4 -154.3(5) . . . . ?
C6 C4 C5 O4 27.6(8) . . . . ?
C9 O5 C6 C7 71.8(7) . . . . ?
C9 O5 C6 C4 -115.3(6) . . . . ?
C3 C4 C6 C7 -0.6(9) . . . . ?
C5 C4 C6 C7 177.6(5) . . . . ?
C3 C4 C6 O5 -173.1(5) . . . . ?
C5 C4 C6 O5 5.1(9) . . . . ?
O5 C6 C7 C8 177.3(5) . . . . ?
C4 C6 C7 C8 4.6(10) . . . . ?
C6 C7 C8 C2 -4.2(10) . . . . ?
C3 C2 C8 C7 -0.1(10) . . . . ?
C1 C2 C8 C7 -177.4(6) . . . . ?
C6 O5 C9 C10 27.4(8) . . . . ?
C6 O5 C9 C13 -155.3(5) . . . . ?
O5 C9 C10 C11 177.1(5) . . . . ?
C13 C9 C10 C11 -0.1(9) . . . . ?
C9 C10 C11 C16 1.5(9) . . . . ?
C9 C10 C11 C12 -179.0(5) . . . . ?
Zn2 O7 C12 O6 2.8(8) 1_545 . . . ?
Zn2 O7 C12 C11 -177.8(4) 1_545 . . . ?
Zn2 O6 C12 O7 -7.8(12) 3_556 . . . ?
Zn2 O6 C12 C11 172.7(5) 3_556 . . . ?
C10 C11 C12 O7 176.5(6) . . . . ?
C16 C11 C12 O7 -4.0(9) . . . . ?
C10 C11 C12 O6 -4.0(8) . . . . ?
C16 C11 C12 O6 175.5(5) . . . . ?
C10 C9 C13 C14 -2.1(9) . . . . ?
O5 C9 C13 C14 -179.5(5) . . . . ?
C9 C13 C14 C16 3.0(9) . . . . ?
C9 C13 C14 C15 -173.6(5) . . . . ?
Zn1 O9 C15 O8 121.5(5) 2_545 . . . ?
Zn1 O9 C15 C14 -58.3(7) 2_545 . . . ?
Zn1 O8 C15 O9 -23.0(8) 1_455 . . . ?
Zn1 O8 C15 C14 156.8(4) 1_455 . . . ?
C16 C14 C15 O9 -10.7(8) . . . . ?
C13 C14 C15 O9 165.9(5) . . . . ?
C16 C14 C15 O8 169.5(5) . . . . ?
C13 C14 C15 O8 -13.9(7) . . . . ?
C13 C14 C16 C11 -1.5(9) . . . . ?
C15 C14 C16 C11 174.9(5) . . . . ?
C10 C11 C16 C14 -0.7(9) . . . . ?
C12 C11 C16 C14 179.8(5) . . . . ?
C21 N1 C17 C18 0.7(10) . . . . ?
Zn1 N1 C17 C18 -173.2(5) . . . . ?
N1 C17 C18 C19 -0.4(11) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C18 C19 C20 C21 0.4(14) . . . . ?
C17 N1 C21 C20 -0.4(11) . . . . ?
Zn1 N1 C21 C20 173.6(6) . . . . ?
C19 C20 C21 N1 -0.1(14) . . . . ?
C26 N2 C22 C23 0.8(10) . . . . ?
Zn2 N2 C22 C23 -174.6(6) . . . . ?
N2 C22 C23 C24 2.8(12) . . . . ?
C22 C23 C24 C25 -4.1(11) . . . . ?
C23 C24 C25 C26 1.9(11) . . . . ?
C22 N2 C26 C25 -3.2(9) . . . . ?
Zn2 N2 C26 C25 172.1(5) . . . . ?
C24 C25 C26 N2 1.9(10) . . . . ?

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
C26 H26 O3 0.93 2.62 3.189(6) 120.2 3_566
C22 H22 O4 0.93 2.61 3.202(7) 121.6 .
C21 H21 O2 0.93 2.51 3.106(8) 122.0 .
C21 H21 O2 0.93 2.51 3.106(8) 122.0 .
C22 H22 O4 0.93 2.61 3.202(7) 121.6 .
C26 H26 O3 0.93 2.62 3.189(6) 120.2 3_566

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_471-9Zn
_database_code_depnum_ccdc_archive 'CCDC 2125524'
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 N4 O9 Zn2'
_chemical_formula_weight         785.31

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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8238(7)
_cell_length_b                   12.9013(7)
_cell_length_c                   13.2592(7)
_cell_angle_alpha                63.377(5)
_cell_angle_beta                 85.794(5)
_cell_angle_gamma                78.292(5)
_cell_volume                     1620.46(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9712
_cell_measurement_theta_min      3.730
_cell_measurement_theta_max      64.993

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   0.607
_exptl_transmission_factor_max   0.608
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.377
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9712
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_full        64.993
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             5312
_reflns_number_gt                4006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0472P)²] 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_number_reflns         5312
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 -0.11215(4) 1.16871(5) 0.15505(4) 0.04215(16) Uani 1 1 d . . . . .
Zn2 Zn 0.69892(5) 0.65080(5) 0.43464(4) 0.04565(17) Uani 1 1 d . . . . .
N1 N -0.2298(3) 1.1263(3) 0.2940(3) 0.0436(8) Uani 1 1 d . . . . .
N2 N -0.1661(3) 1.3311(3) 0.1635(3) 0.0406(7) Uani 1 1 d . . . . .
N3 N 0.8583(3) 0.6540(3) 0.3339(3) 0.0421(7) Uani 1 1 d . . . . .
N4 N 0.7699(3) 0.4711(3) 0.4923(3) 0.0437(8) Uani 1 1 d . . . . .
O1 O 0.0661(3) 1.0984(3) 0.2680(3) 0.0720(10) Uani 1 1 d . . . . .
O2 O 0.0649(2) 1.2092(3) 0.0863(3) 0.0528(7) Uani 1 1 d . . . . .
O3 O 0.4075(3) 1.3845(3) 0.3874(3) 0.0620(9) Uani 1 1 d . . . . .
O4 O 0.2433(2) 1.3012(2) 0.4539(2) 0.0488(7) Uani 1 1 d . . . . .
O5 O 0.3378(2) 1.1885(2) 0.0337(2) 0.0413(6) Uani 1 1 d . . . . .
O6 O 0.6001(3) 0.8223(3) 0.3283(3) 0.0695(10) Uani 1 1 d . . . . .
O7 O 0.5525(3) 0.6740(3) 0.3138(3) 0.0567(8) Uani 1 1 d . . . . .
O8 O 0.2468(3) 0.7686(3) -0.0084(2) 0.0550(7) Uani 1 1 d . . . . .
O9 O 0.1545(3) 0.9517(3) -0.1061(2) 0.0522(7) Uani 1 1 d . . . . .
C1 C 0.1158(4) 1.1639(4) 0.1828(4) 0.0466(10) Uani 1 1 d . . . . .
C2 C 0.2333(3) 1.2059(3) 0.1944(3) 0.0368(8) Uani 1 1 d . . . . .
C3 C 0.2346(3) 1.2415(3) 0.2789(3) 0.0389(8) Uani 1 1 d . . . . .
H3 H 0.1720 1.2263 0.3328 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3271(3) 1.2994(3) 0.2847(3) 0.0401(9) Uani 1 1 d . . . . .
C5 C 0.3263(3) 1.3328(3) 0.3794(3) 0.0428(9) Uani 1 1 d . . . . .
C6 C 0.4198(3) 1.3218(4) 0.2040(3) 0.0462(10) Uani 1 1 d . . . . .
H6 H 0.4796 1.3640 0.2049 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4248(3) 1.2825(4) 0.1219(3) 0.0453(9) Uani 1 1 d . . . . .
H7 H 0.4890 1.2955 0.0695 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3327(3) 1.2236(3) 0.1195(3) 0.0366(8) Uani 1 1 d . . . . .
C9 C 0.3528(3) 1.0676(3) 0.0693(3) 0.0335(8) Uani 1 1 d . . . . .
C10 C 0.4348(3) 0.9876(3) 0.1563(3) 0.0376(8) Uani 1 1 d . . . . .
H10 H 0.4789 1.0131 0.1958 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4509(3) 0.8680(3) 0.1842(3) 0.0370(8) Uani 1 1 d . . . . .
C12 C 0.5404(3) 0.7823(4) 0.2813(3) 0.0452(10) Uani 1 1 d . . . . .
C13 C 0.3867(3) 0.8300(3) 0.1247(3) 0.0388(8) Uani 1 1 d . . . . .
H13 H 0.3991 0.7500 0.1430 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3034(3) 0.9121(3) 0.0370(3) 0.0365(8) Uani 1 1 d . . . . .
C15 C 0.2318(4) 0.8743(4) -0.0291(3) 0.0445(9) Uani 1 1 d . . . . .
C16 C 0.2862(3) 1.0308(3) 0.0104(3) 0.0380(8) Uani 1 1 d . . . . .
H16 H 0.2297 1.0858 -0.0470 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2557(5) 1.0183(4) 0.3606(4) 0.0623(12) Uani 1 1 d . . . . .
H17 H -0.2261 0.9575 0.3403 0.075 Uiso 1 1 calc R U . . .
C18 C -0.3242(5) 0.9948(5) 0.4573(4) 0.0757(15) Uani 1 1 d . . . . .
H18 H -0.3401 0.9192 0.5017 0.091 Uiso 1 1 calc R U . . .
C19 C -0.3690(5) 1.0839(5) 0.4877(4) 0.0687(14) Uani 1 1 d . . . . .
H19 H -0.4152 1.0694 0.5531 0.082 Uiso 1 1 calc R U . . .
C20 C -0.3447(4) 1.1952(4) 0.4202(4) 0.0531(11) Uani 1 1 d . . . . .
H20 H -0.3745 1.2566 0.4395 0.064 Uiso 1 1 calc R U . . .
C21 C -0.2760(3) 1.2148(3) 0.3237(3) 0.0377(8) Uani 1 1 d . . . . .
C22 C -0.2474(3) 1.3324(3) 0.2436(3) 0.0373(8) Uani 1 1 d . . . . .
C23 C -0.3035(3) 1.4349(3) 0.2510(3) 0.0442(9) Uani 1 1 d . . . . .
H23 H -0.3622 1.4336 0.3063 0.053 Uiso 1 1 calc R U . . .
C24 C -0.2698(4) 1.5396(4) 0.1738(4) 0.0509(10) Uani 1 1 d . . . . .
H24 H -0.3060 1.6102 0.1764 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1823(4) 1.5390(4) 0.0931(4) 0.0536(11) Uani 1 1 d . . . . .
H25 H -0.1565 1.6081 0.0421 0.064 Uiso 1 1 calc R U . . .
C26 C -0.1341(4) 1.4328(4) 0.0901(4) 0.0519(10) Uani 1 1 d . . . . .
H26 H -0.0769 1.4321 0.0344 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8926(4) 0.7500(4) 0.2528(3) 0.0544(11) Uani 1 1 d . . . . .
H27 H 0.8450 0.8236 0.2398 0.065 Uiso 1 1 calc R U . . .
C28 C 0.9959(4) 0.7446(4) 0.1872(4) 0.0651(13) Uani 1 1 d . . . . .
H28 H 1.0178 0.8131 0.1305 0.078 Uiso 1 1 calc R U . . .
C29 C 1.0660(4) 0.6351(5) 0.2077(4) 0.0678(14) Uani 1 1 d . . . . .
H29 H 1.1369 0.6287 0.1653 0.081 Uiso 1 1 calc R U . . .
C30 C 1.0309(4) 0.5360(4) 0.2907(4) 0.0540(11) Uani 1 1 d . . . . .
H30 H 1.0774 0.4616 0.3050 0.065 Uiso 1 1 calc R U . . .
C31 C 0.9249(3) 0.5475(3) 0.3537(3) 0.0398(9) Uani 1 1 d . . . . .
C32 C 0.8787(3) 0.4444(4) 0.4442(3) 0.0396(9) Uani 1 1 d . . . . .
C33 C 0.9400(4) 0.3285(4) 0.4795(4) 0.0509(10) Uani 1 1 d . . . . .
H33 H 1.0155 0.3112 0.4469 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8893(4) 0.2392(4) 0.5624(4) 0.0625(12) Uani 1 1 d . . . . .
H34 H 0.9288 0.1608 0.5856 0.075 Uiso 1 1 calc R U . . .
C35 C 0.7787(4) 0.2673(4) 0.6108(4) 0.0613(12) Uani 1 1 d . . . . .
H35 H 0.7428 0.2081 0.6677 0.074 Uiso 1 1 calc R U . . .
C36 C 0.7220(4) 0.3838(4) 0.5741(4) 0.0564(11) Uani 1 1 d . . . . .
H36 H 0.6477 0.4023 0.6075 0.068 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 O9 2.070(3) 2_575 ?
Zn1 N1 2.086(3) . ?
Zn1 N2 2.109(3) . ?
Zn1 O2 2.121(3) . ?
Zn1 O8 2.256(3) 2_575 ?
Zn1 O1 2.299(3) . ?
Zn1 C15 2.493(4) 2_575 ?
Zn2 O4 2.018(3) 2_676 ?
Zn2 N4 2.080(3) . ?
Zn2 N3 2.098(3) . ?
Zn2 O6 2.119(3) . ?
Zn2 O7 2.218(3) . ?
Zn2 O3 2.440(3) 2_676 ?
Zn2 C5 2.558(4) 2_676 ?
N1 C17 1.349(5) . ?
N1 C21 1.360(5) . ?
N2 C22 1.333(5) . ?
N2 C26 1.333(5) . ?
N3 C27 1.328(5) . ?
N3 C31 1.334(5) . ?
N4 C36 1.332(5) . ?
N4 C32 1.354(5) . ?
O1 C1 1.233(5) . ?
O2 C1 1.258(5) . ?
O3 C5 1.242(5) . ?
O3 Zn2 2.440(3) 2_676 ?
O4 C5 1.267(5) . ?
O4 Zn2 2.018(3) 2_676 ?
O5 C9 1.389(4) . ?
O5 C8 1.395(4) . ?
O6 C12 1.247(5) . ?
O7 C12 1.244(5) . ?
O8 C15 1.242(5) . ?
O8 Zn1 2.256(3) 2_575 ?
O9 C15 1.269(5) . ?
O9 Zn1 2.070(3) 2_575 ?
C1 C2 1.522(5) . ?
C2 C3 1.391(5) . ?
C2 C8 1.391(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(5) . ?
C4 C5 1.499(5) . ?
C5 Zn2 2.558(4) 2_676 ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.376(5) . ?
C9 C16 1.382(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.383(5) . ?
C11 C12 1.514(5) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.384(5) . ?
C14 C15 1.497(5) . ?
C15 Zn1 2.493(4) 2_575 ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.492(5) . ?
C22 C23 1.382(5) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.486(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.367(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O9 Zn1 N1 95.79(12) 2_575 . ?
O9 Zn1 N2 148.83(11) 2_575 . ?
N1 Zn1 N2 77.66(12) . . ?
O9 Zn1 O2 107.63(11) 2_575 . ?
N1 Zn1 O2 148.05(12) . . ?
N2 Zn1 O2 91.90(11) . . ?
O9 Zn1 O8 60.30(10) 2_575 2_575 ?
N1 Zn1 O8 103.38(12) . 2_575 ?
N2 Zn1 O8 91.23(11) . 2_575 ?
O2 Zn1 O8 106.99(11) . 2_575 ?
O9 Zn1 O1 113.43(12) 2_575 . ?
N1 Zn1 O1 92.12(12) . . ?
N2 Zn1 O1 97.36(12) . . ?
O2 Zn1 O1 58.97(11) . . ?
O8 Zn1 O1 163.60(12) 2_575 . ?
O9 Zn1 C15 30.55(12) 2_575 2_575 ?
N1 Zn1 C15 100.04(12) . 2_575 ?
N2 Zn1 C15 119.81(13) . 2_575 ?
O2 Zn1 C15 111.21(12) . 2_575 ?
O8 Zn1 C15 29.79(12) 2_575 2_575 ?
O1 Zn1 C15 142.49(13) . 2_575 ?
O4 Zn2 N4 107.02(11) 2_676 . ?
O4 Zn2 N3 101.78(12) 2_676 . ?
N4 Zn2 N3 79.08(13) . . ?
O4 Zn2 O6 94.60(12) 2_676 . ?
N4 Zn2 O6 158.38(12) . . ?
N3 Zn2 O6 96.84(13) . . ?
O4 Zn2 O7 148.76(11) 2_676 . ?
N4 Zn2 O7 99.43(12) . . ?
N3 Zn2 O7 99.24(11) . . ?
O6 Zn2 O7 59.98(11) . . ?
O4 Zn2 O3 57.85(10) 2_676 2_676 ?
N4 Zn2 O3 91.06(12) . 2_676 ?
N3 Zn2 O3 153.91(11) . 2_676 ?
O6 Zn2 O3 100.69(12) . 2_676 ?
O7 Zn2 O3 106.22(11) . 2_676 ?
O4 Zn2 C5 29.22(12) 2_676 2_676 ?
N4 Zn2 C5 101.05(12) . 2_676 ?
N3 Zn2 C5 129.64(12) . 2_676 ?
O6 Zn2 C5 97.83(12) . 2_676 ?
O7 Zn2 C5 129.58(11) . 2_676 ?
O3 Zn2 C5 28.65(11) 2_676 2_676 ?
C17 N1 C21 118.0(4) . . ?
C17 N1 Zn1 125.9(3) . . ?
C21 N1 Zn1 115.9(3) . . ?
C22 N2 C26 118.3(3) . . ?
C22 N2 Zn1 116.1(3) . . ?
C26 N2 Zn1 125.3(3) . . ?
C27 N3 C31 119.8(3) . . ?
C27 N3 Zn2 125.9(3) . . ?
C31 N3 Zn2 114.3(3) . . ?
C36 N4 C32 119.0(4) . . ?
C36 N4 Zn2 126.0(3) . . ?
C32 N4 Zn2 114.8(3) . . ?
C1 O1 Zn1 84.7(3) . . ?
C1 O2 Zn1 92.1(2) . . ?
C5 O3 Zn2 81.0(2) . 2_676 ?
C5 O4 Zn2 99.8(2) . 2_676 ?
C9 O5 C8 115.5(3) . . ?
C12 O6 Zn2 91.6(3) . . ?
C12 O7 Zn2 87.2(2) . . ?
C15 O8 Zn1 85.7(2) . 2_575 ?
C15 O9 Zn1 93.5(3) . 2_575 ?
O1 C1 O2 122.2(4) . . ?
O1 C1 C2 119.7(4) . . ?
O2 C1 C2 117.6(4) . . ?
C3 C2 C8 117.5(3) . . ?
C3 C2 C1 117.2(3) . . ?
C8 C2 C1 124.9(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C6 C4 C3 118.9(4) . . ?
C6 C4 C5 121.7(4) . . ?
C3 C4 C5 119.4(3) . . ?
O3 C5 O4 121.3(4) . . ?
O3 C5 C4 121.2(4) . . ?
O4 C5 C4 117.3(4) . . ?
O3 C5 Zn2 70.4(2) . 2_676 ?
O4 C5 Zn2 51.02(19) . 2_676 ?
C4 C5 Zn2 167.0(3) . 2_676 ?
C4 C6 C7 121.0(4) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C2 122.2(3) . . ?
C7 C8 O5 117.4(3) . . ?
C2 C8 O5 120.3(3) . . ?
C10 C9 C16 121.1(3) . . ?
C10 C9 O5 121.7(3) . . ?
C16 C9 O5 117.2(3) . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C13 C11 C10 120.6(3) . . ?
C13 C11 C12 121.7(4) . . ?
C10 C11 C12 117.7(3) . . ?
O7 C12 O6 121.1(4) . . ?
O7 C12 C11 120.2(4) . . ?
O6 C12 C11 118.7(4) . . ?
C11 C13 C14 119.7(4) . . ?
C11 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C16 C14 C13 119.6(3) . . ?
C16 C14 C15 119.1(3) . . ?
C13 C14 C15 121.3(4) . . ?
O8 C15 O9 120.3(4) . . ?
O8 C15 C14 120.6(4) . . ?
O9 C15 C14 119.1(4) . . ?
O8 C15 Zn1 64.5(2) . 2_575 ?
O9 C15 Zn1 56.0(2) . 2_575 ?
C14 C15 Zn1 174.3(3) . 2_575 ?
C9 C16 C14 120.0(3) . . ?
C9 C16 H16 120.0 . . ?
C14 C16 H16 120.0 . . ?
N1 C17 C18 122.4(5) . . ?
N1 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N1 C21 C20 121.6(4) . . ?
N1 C21 C22 114.7(3) . . ?
C20 C21 C22 123.7(4) . . ?
N2 C22 C23 122.8(4) . . ?
N2 C22 C21 115.0(3) . . ?
C23 C22 C21 122.2(4) . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N2 C26 C25 122.9(4) . . ?
N2 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N3 C27 C28 122.5(4) . . ?
N3 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 118.2(5) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.3(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N3 C31 C30 120.6(4) . . ?
N3 C31 C32 116.6(3) . . ?
C30 C31 C32 122.8(4) . . ?
N4 C32 C33 120.8(4) . . ?
N4 C32 C31 115.2(3) . . ?
C33 C32 C31 124.1(3) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
N4 C36 C35 122.2(4) . . ?
N4 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?

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 -14.1(4) . . . . ?
Zn1 O1 C1 C2 157.4(3) . . . . ?
Zn1 O2 C1 O1 15.2(4) . . . . ?
Zn1 O2 C1 C2 -156.4(3) . . . . ?
O1 C1 C2 C3 -42.9(5) . . . . ?
O2 C1 C2 C3 129.0(4) . . . . ?
O1 C1 C2 C8 144.7(4) . . . . ?
O2 C1 C2 C8 -43.5(5) . . . . ?
C8 C2 C3 C4 3.9(5) . . . . ?
C1 C2 C3 C4 -169.1(3) . . . . ?
C2 C3 C4 C6 0.1(6) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
Zn2 O3 C5 O4 3.1(3) 2_676 . . . ?
Zn2 O3 C5 C4 -173.5(3) 2_676 . . . ?
Zn2 O4 C5 O3 -3.7(4) 2_676 . . . ?
Zn2 O4 C5 C4 172.9(3) 2_676 . . . ?
C6 C4 C5 O3 1.7(6) . . . . ?
C3 C4 C5 O3 179.9(4) . . . . ?
C6 C4 C5 O4 -175.0(3) . . . . ?
C3 C4 C5 O4 3.3(5) . . . . ?
C6 C4 C5 Zn2 -149.9(9) . . . 2_676 ?
C3 C4 C5 Zn2 28.4(12) . . . 2_676 ?
C3 C4 C6 C7 -3.2(6) . . . . ?
C5 C4 C6 C7 175.1(4) . . . . ?
C4 C6 C7 C8 2.2(6) . . . . ?
C6 C7 C8 C2 2.0(6) . . . . ?
C6 C7 C8 O5 177.9(3) . . . . ?
C3 C2 C8 C7 -5.0(6) . . . . ?
C1 C2 C8 C7 167.5(4) . . . . ?
C3 C2 C8 O5 179.2(3) . . . . ?
C1 C2 C8 O5 -8.4(6) . . . . ?
C9 O5 C8 C7 119.0(4) . . . . ?
C9 O5 C8 C2 -65.0(4) . . . . ?
C8 O5 C9 C10 -41.8(4) . . . . ?
C8 O5 C9 C16 141.1(3) . . . . ?
C16 C9 C10 C11 0.4(5) . . . . ?
O5 C9 C10 C11 -176.6(3) . . . . ?
C9 C10 C11 C13 0.8(5) . . . . ?
C9 C10 C11 C12 -179.2(3) . . . . ?
Zn2 O7 C12 O6 -4.1(4) . . . . ?
Zn2 O7 C12 C11 176.8(3) . . . . ?
Zn2 O6 C12 O7 4.3(4) . . . . ?
Zn2 O6 C12 C11 -176.6(3) . . . . ?
C13 C11 C12 O7 -4.2(5) . . . . ?
C10 C11 C12 O7 175.8(3) . . . . ?
C13 C11 C12 O6 176.7(4) . . . . ?
C10 C11 C12 O6 -3.3(5) . . . . ?
C10 C11 C13 C14 -1.1(5) . . . . ?
C12 C11 C13 C14 178.9(3) . . . . ?
C11 C13 C14 C16 0.2(5) . . . . ?
C11 C13 C14 C15 -179.7(3) . . . . ?
Zn1 O8 C15 O9 3.6(4) 2_575 . . . ?
Zn1 O8 C15 C14 -177.0(3) 2_575 . . . ?
Zn1 O9 C15 O8 -3.9(4) 2_575 . . . ?
Zn1 O9 C15 C14 176.6(3) 2_575 . . . ?
C16 C14 C15 O8 178.9(3) . . . . ?
C13 C14 C15 O8 -1.2(5) . . . . ?
C16 C14 C15 O9 -1.7(5) . . . . ?
C13 C14 C15 O9 178.2(3) . . . . ?
C10 C9 C16 C14 -1.4(5) . . . . ?
O5 C9 C16 C14 175.8(3) . . . . ?
C13 C14 C16 C9 1.1(5) . . . . ?
C15 C14 C16 C9 -179.0(3) . . . . ?
C21 N1 C17 C18 -1.3(7) . . . . ?
Zn1 N1 C17 C18 173.4(4) . . . . ?
N1 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C17 N1 C21 C20 1.6(6) . . . . ?
Zn1 N1 C21 C20 -173.6(3) . . . . ?
C17 N1 C21 C22 -177.8(3) . . . . ?
Zn1 N1 C21 C22 7.0(4) . . . . ?
C19 C20 C21 N1 -0.9(6) . . . . ?
C19 C20 C21 C22 178.4(4) . . . . ?
C26 N2 C22 C23 2.6(5) . . . . ?
Zn1 N2 C22 C23 -171.8(3) . . . . ?
C26 N2 C22 C21 -178.7(3) . . . . ?
Zn1 N2 C22 C21 6.9(4) . . . . ?
N1 C21 C22 N2 -9.2(5) . . . . ?
C20 C21 C22 N2 171.5(4) . . . . ?
N1 C21 C22 C23 169.5(3) . . . . ?
C20 C21 C22 C23 -9.8(6) . . . . ?
N2 C22 C23 C24 -2.2(6) . . . . ?
C21 C22 C23 C24 179.2(3) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 2.1(6) . . . . ?
C22 N2 C26 C25 -0.5(6) . . . . ?
Zn1 N2 C26 C25 173.3(3) . . . . ?
C24 C25 C26 N2 -1.8(6) . . . . ?
C31 N3 C27 C28 -0.3(6) . . . . ?
Zn2 N3 C27 C28 -177.3(3) . . . . ?
N3 C27 C28 C29 -0.4(7) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C27 N3 C31 C30 0.6(6) . . . . ?
Zn2 N3 C31 C30 178.0(3) . . . . ?
C27 N3 C31 C32 -178.7(3) . . . . ?
Zn2 N3 C31 C32 -1.3(4) . . . . ?
C29 C30 C31 N3 -0.3(6) . . . . ?
C29 C30 C31 C32 178.9(4) . . . . ?
C36 N4 C32 C33 -0.3(6) . . . . ?
Zn2 N4 C32 C33 176.2(3) . . . . ?
C36 N4 C32 C31 -180.0(3) . . . . ?
Zn2 N4 C32 C31 -3.5(4) . . . . ?
N3 C31 C32 N4 3.2(5) . . . . ?
C30 C31 C32 N4 -176.0(4) . . . . ?
N3 C31 C32 C33 -176.5(4) . . . . ?
C30 C31 C32 C33 4.2(6) . . . . ?
N4 C32 C33 C34 1.2(6) . . . . ?
C31 C32 C33 C34 -179.1(4) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C32 N4 C36 C35 -0.6(6) . . . . ?
Zn2 N4 C36 C35 -176.7(3) . . . . ?
C34 C35 C36 N4 0.5(7) . . . . ?

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
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666
C18 H18 O4 0.93 2.63 3.392(6) 139.6 2_576
C20 H20 O3 0.93 2.53 3.149(5) 124.1 1_455
C25 H25 O2 0.93 2.56 3.484(5) 174.2 2_585
C27 H27 O9 0.93 2.63 3.390(5) 138.7 2_675
C30 H30 O4 0.93 2.60 3.342(5) 137.2 1_645
C33 H33 O4 0.93 2.45 3.240(5) 142.8 1_645
C36 H36 O7 0.93 2.52 3.294(5) 140.4 2_666

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.063



