# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_mo_050GOI16_0m
_database_code_depnum_ccdc_archive 'CCDC 1579458'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.	2019-06-28 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         'C20 H24 N2 O5 Zn, 2(H2 O)'
_chemical_formula_sum            'C20 H28 N2 O7 Zn'
_chemical_formula_weight         473.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.8493(6)
_cell_length_b                   25.7425(15)
_cell_length_c                   9.7652(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.8621(12)
_cell_angle_gamma                90
_cell_volume                     2128.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23490
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4876
_reflns_number_gt                4313
_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    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0296P)²+1.8470P] 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         4876
_refine_ls_number_parameters     297
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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 0.78734(2) 0.36975(2) 0.22746(2) 0.01368(7) Uani 1 1 d . . . . .
O1 O 0.62020(14) 0.38089(5) 0.33119(13) 0.0170(3) Uani 1 1 d . . . . .
O2 O 0.45973(15) 0.43876(5) 0.19041(14) 0.0206(3) Uani 1 1 d . . . . .
O3 O -0.01806(15) 0.35389(5) 0.43071(13) 0.0183(3) Uani 1 1 d . . . . .
O4 O -0.05744(14) 0.43091(5) 0.33155(13) 0.0169(3) Uani 1 1 d . . . . .
O5 O 0.64339(16) 0.40422(5) 0.04302(14) 0.0193(3) Uani 1 1 d D . . . .
H5A H 0.680(2) 0.4271(7) 0.002(2) 0.023 Uiso 1 1 d D U . . .
H5B H 0.574(2) 0.4155(8) 0.078(2) 0.023 Uiso 1 1 d D U . . .
O6 O 0.76434(16) 0.48737(5) -0.06825(14) 0.0213(3) Uani 1 1 d D . . . .
H6A H 0.693(2) 0.5082(8) -0.111(2) 0.026 Uiso 1 1 d D U . . .
H6B H 0.835(3) 0.4855(16) -0.110(4) 0.026 Uiso 0.5 1 d D U P A 1
H6C H 0.821(4) 0.4979(15) 0.010(3) 0.026 Uiso 0.5 1 d D U P B 2
O7 O 0.97582(17) 0.52007(5) 0.18158(15) 0.0228(3) Uani 1 1 d D . . . .
H7A H 0.970(3) 0.4954(8) 0.238(2) 0.027 Uiso 1 1 d D U . . .
H7B H 0.909(4) 0.5146(15) 0.101(2) 0.027 Uiso 0.5 1 d D U P C 1
H7C H 1.061(3) 0.5191(16) 0.160(4) 0.027 Uiso 0.5 1 d D U P D 2
N1 N 0.75301(17) 0.28866(6) 0.20949(15) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.95107(17) 0.34586(6) 0.11259(15) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.6588(2) 0.26175(7) 0.26821(19) 0.0177(4) Uani 1 1 d . . . . .
H1 H 0.5893 0.2803 0.3086 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6577(2) 0.20793(7) 0.27299(19) 0.0183(4) Uani 1 1 d . . . . .
H2 H 0.5893 0.1903 0.3166 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7575(2) 0.17999(7) 0.21333(18) 0.0155(3) Uani 1 1 d . . . . .
C4 C 0.8552(2) 0.20837(7) 0.15186(18) 0.0160(3) Uani 1 1 d . . . . .
H4 H 0.9241 0.1908 0.1089 0.019 Uiso 1 1 calc R U . . .
C5 C 0.85213(19) 0.26206(7) 0.15313(17) 0.0142(3) Uani 1 1 d . . . . .
C6 C 0.9604(2) 0.29406(7) 0.09587(18) 0.0143(3) Uani 1 1 d . . . . .
C7 C 1.0673(2) 0.27235(7) 0.03204(18) 0.0170(3) Uani 1 1 d . . . . .
H7 H 1.0698 0.2358 0.0192 0.020 Uiso 1 1 calc R U . . .
C8 C 1.1707(2) 0.30438(7) -0.01294(19) 0.0182(4) Uani 1 1 d . . . . .
C9 C 1.1596(2) 0.35762(7) 0.0053(2) 0.0197(4) Uani 1 1 d . . . . .
H9 H 1.2277 0.3808 -0.0243 0.024 Uiso 1 1 calc R U . . .
C10 C 1.0482(2) 0.37655(7) 0.06696(19) 0.0181(4) Uani 1 1 d . . . . .
H10 H 1.0405 0.4131 0.0773 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7645(2) 0.12184(7) 0.2138(2) 0.0199(4) Uani 1 1 d . . . . .
H11A H 0.7466 0.1092 0.1157 0.030 Uiso 1 1 calc R U . . .
H11B H 0.6828 0.1079 0.2531 0.030 Uiso 1 1 calc R U . . .
H11C H 0.8686 0.1104 0.2728 0.030 Uiso 1 1 calc R U . . .
C12 C 1.2905(2) 0.28173(8) -0.0786(2) 0.0268(4) Uani 1 1 d . . . . .
H12A H 1.2667 0.2931 -0.1784 0.040 Uiso 1 1 calc R U . . .
H12B H 1.2863 0.2437 -0.0751 0.040 Uiso 1 1 calc R U . . .
H12C H 1.3963 0.2936 -0.0251 0.040 Uiso 1 1 calc R U . . .
C13 C 0.50842(19) 0.41369(7) 0.30534(19) 0.0147(3) Uani 1 1 d . . . . .
C14 C 0.43209(19) 0.42245(7) 0.42486(18) 0.0142(3) Uani 1 1 d . . . . .
H14 H 0.5168 0.4348 0.5107 0.017 Uiso 1 1 calc R U . . .
C15 C 0.3039(2) 0.46392(7) 0.38919(19) 0.0158(3) Uani 1 1 d . . . . .
H15A H 0.2209 0.4538 0.3012 0.019 Uiso 1 1 calc R U . . .
H15B H 0.3501 0.4972 0.3701 0.019 Uiso 1 1 calc R U . . .
C16 C 0.2291(2) 0.47161(7) 0.5109(2) 0.0183(4) Uani 1 1 d . . . . .
H16A H 0.3096 0.4851 0.5964 0.022 Uiso 1 1 calc R U . . .
H16B H 0.1432 0.4976 0.4818 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1625(2) 0.42045(7) 0.54845(19) 0.0170(3) Uani 1 1 d . . . . .
H17 H 0.1262 0.4267 0.6350 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2933(2) 0.37906(7) 0.58763(19) 0.0182(4) Uani 1 1 d . . . . .
H18A H 0.3759 0.3900 0.6750 0.022 Uiso 1 1 calc R U . . .
H18B H 0.2483 0.3458 0.6085 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3677(2) 0.37093(7) 0.46615(19) 0.0155(3) Uani 1 1 d . . . . .
H19A H 0.2877 0.3566 0.3817 0.019 Uiso 1 1 calc R U . . .
H19B H 0.4549 0.3455 0.4965 0.019 Uiso 1 1 calc R U . . .
C20 C 0.0211(2) 0.40058(7) 0.42951(18) 0.0151(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0409(12) . ?
Zn1 O5 2.0793(13) . ?
Zn1 N1 2.1092(15) . ?
Zn1 O4 2.1423(12) 1_655 ?
Zn1 N2 2.1630(15) . ?
Zn1 O3 2.2558(13) 1_655 ?
Zn1 C20 2.5368(18) 1_655 ?
O1 C13 1.269(2) . ?
O2 C13 1.258(2) . ?
O3 C20 1.252(2) . ?
O3 Zn1 2.2558(13) 1_455 ?
O4 C20 1.274(2) . ?
O4 Zn1 2.1423(12) 1_455 ?
O5 H5A 0.827(15) . ?
O5 H5B 0.834(15) . ?
O6 H6A 0.839(15) . ?
O6 H6B 0.842(18) . ?
O6 H6C 0.830(18) . ?
O7 H7A 0.850(15) . ?
O7 H7B 0.848(18) . ?
O7 H7C 0.838(18) . ?
N1 C1 1.335(2) . ?
N1 C5 1.350(2) . ?
N2 C10 1.336(2) . ?
N2 C6 1.349(2) . ?
C1 C2 1.386(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(2) . ?
C3 C11 1.498(2) . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.490(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 C12 1.506(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(2) . ?
C14 C15 1.523(2) . ?
C14 C19 1.542(2) . ?
C14 H14 1.0000 . ?
C15 C16 1.532(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.527(2) . ?
C17 C18 1.538(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.529(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 Zn1 2.5368(18) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 91.14(5) . . ?
O1 Zn1 N1 94.17(5) . . ?
O5 Zn1 N1 108.24(6) . . ?
O1 Zn1 O4 96.80(5) . 1_655 ?
O5 Zn1 O4 104.16(5) . 1_655 ?
N1 Zn1 O4 145.48(5) . 1_655 ?
O1 Zn1 N2 171.22(5) . . ?
O5 Zn1 N2 90.36(5) . . ?
N1 Zn1 N2 77.15(6) . . ?
O4 Zn1 N2 91.22(5) 1_655 . ?
O1 Zn1 O3 93.83(5) . 1_655 ?
O5 Zn1 O3 163.52(5) . 1_655 ?
N1 Zn1 O3 87.07(5) . 1_655 ?
O4 Zn1 O3 59.65(5) 1_655 1_655 ?
N2 Zn1 O3 87.12(5) . 1_655 ?
O1 Zn1 C20 96.60(5) . 1_655 ?
O5 Zn1 C20 134.16(6) . 1_655 ?
N1 Zn1 C20 116.08(6) . 1_655 ?
O4 Zn1 C20 30.11(5) 1_655 1_655 ?
N2 Zn1 C20 88.54(5) . 1_655 ?
O3 Zn1 C20 29.55(5) 1_655 1_655 ?
C13 O1 Zn1 129.06(11) . . ?
C20 O3 Zn1 87.76(10) . 1_455 ?
C20 O4 Zn1 92.35(10) . 1_455 ?
Zn1 O5 H5A 119.8(16) . . ?
Zn1 O5 H5B 97.5(15) . . ?
H5A O5 H5B 112.4(19) . . ?
H6A O6 H6B 110(2) . . ?
H6A O6 H6C 114(3) . . ?
H7A O7 H7B 108(2) . . ?
H7A O7 H7C 111(2) . . ?
C1 N1 C5 118.22(15) . . ?
C1 N1 Zn1 124.80(12) . . ?
C5 N1 Zn1 116.18(11) . . ?
C10 N2 C6 118.45(15) . . ?
C10 N2 Zn1 126.70(12) . . ?
C6 N2 Zn1 114.68(11) . . ?
N1 C1 C2 122.99(17) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.40(16) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.25(16) . . ?
C2 C3 C11 123.09(16) . . ?
C4 C3 C11 119.66(16) . . ?
C5 C4 C3 120.27(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.85(16) . . ?
N1 C5 C6 115.93(15) . . ?
C4 C5 C6 122.21(15) . . ?
N2 C6 C7 121.63(16) . . ?
N2 C6 C5 115.63(15) . . ?
C7 C6 C5 122.73(16) . . ?
C6 C7 C8 119.81(17) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 117.78(16) . . ?
C9 C8 C12 121.39(17) . . ?
C7 C8 C12 120.83(17) . . ?
C10 C9 C8 119.25(17) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 123.06(17) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 124.37(16) . . ?
O2 C13 C14 119.60(15) . . ?
O1 C13 C14 116.03(15) . . ?
C15 C14 C13 113.23(14) . . ?
C15 C14 C19 110.83(13) . . ?
C13 C14 C19 110.60(14) . . ?
C15 C14 H14 107.3 . . ?
C13 C14 H14 107.3 . . ?
C19 C14 H14 107.3 . . ?
C14 C15 C16 111.96(15) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 110.99(14) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C20 C17 C16 113.17(15) . . ?
C20 C17 C18 110.39(14) . . ?
C16 C17 C18 109.95(14) . . ?
C20 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C19 C18 C17 111.37(14) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C14 111.10(14) . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O3 C20 O4 120.21(16) . . ?
O3 C20 C17 118.85(15) . . ?
O4 C20 C17 120.94(15) . . ?
O3 C20 Zn1 62.69(9) . 1_455 ?
O4 C20 Zn1 57.54(9) . 1_455 ?
C17 C20 Zn1 178.35(13) . 1_455 ?

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
C5 N1 C1 C2 -0.4(3) . . . . ?
Zn1 N1 C1 C2 -169.69(14) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C11 179.89(16) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C11 C3 C4 C5 -178.76(16) . . . . ?
C1 N1 C5 C4 1.6(2) . . . . ?
Zn1 N1 C5 C4 171.82(13) . . . . ?
C1 N1 C5 C6 -176.94(15) . . . . ?
Zn1 N1 C5 C6 -6.72(19) . . . . ?
C3 C4 C5 N1 -1.8(3) . . . . ?
C3 C4 C5 C6 176.62(15) . . . . ?
C10 N2 C6 C7 -0.4(2) . . . . ?
Zn1 N2 C6 C7 -176.02(13) . . . . ?
C10 N2 C6 C5 178.20(15) . . . . ?
Zn1 N2 C6 C5 2.57(18) . . . . ?
N1 C5 C6 N2 2.7(2) . . . . ?
C4 C5 C6 N2 -175.88(16) . . . . ?
N1 C5 C6 C7 -178.77(16) . . . . ?
C4 C5 C6 C7 2.7(3) . . . . ?
N2 C6 C7 C8 1.6(3) . . . . ?
C5 C6 C7 C8 -176.84(16) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C6 C7 C8 C12 178.31(17) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C12 C8 C9 C10 -179.61(17) . . . . ?
C6 N2 C10 C9 -1.0(3) . . . . ?
Zn1 N2 C10 C9 174.05(13) . . . . ?
C8 C9 C10 N2 1.1(3) . . . . ?
Zn1 O1 C13 O2 15.8(3) . . . . ?
Zn1 O1 C13 C14 -163.67(11) . . . . ?
O2 C13 C14 C15 -2.0(2) . . . . ?
O1 C13 C14 C15 177.49(14) . . . . ?
O2 C13 C14 C19 123.05(17) . . . . ?
O1 C13 C14 C19 -57.42(19) . . . . ?
C13 C14 C15 C16 179.72(14) . . . . ?
C19 C14 C15 C16 54.75(19) . . . . ?
C14 C15 C16 C17 -56.43(19) . . . . ?
C15 C16 C17 C20 -67.29(19) . . . . ?
C15 C16 C17 C18 56.67(19) . . . . ?
C20 C17 C18 C19 68.44(18) . . . . ?
C16 C17 C18 C19 -57.12(19) . . . . ?
C17 C18 C19 C14 56.18(19) . . . . ?
C15 C14 C19 C18 -54.49(19) . . . . ?
C13 C14 C19 C18 179.07(14) . . . . ?
Zn1 O3 C20 O4 1.65(15) 1_455 . . . ?
Zn1 O3 C20 C17 -179.32(13) 1_455 . . . ?
Zn1 O4 C20 O3 -1.74(16) 1_455 . . . ?
Zn1 O4 C20 C17 179.26(13) 1_455 . . . ?
C16 C17 C20 O3 161.94(15) . . . . ?
C18 C17 C20 O3 38.2(2) . . . . ?
C16 C17 C20 O4 -19.0(2) . . . . ?
C18 C17 C20 O4 -142.76(16) . . . . ?

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
O5 H5A O6 0.827(15) 1.934(16) 2.7535(19) 171(2) .
O5 H5B O1 0.834(15) 2.55(2) 2.9423(18) 110.3(17) .
O5 H5B O2 0.834(15) 1.799(15) 2.6193(18) 167(2) .
O6 H6A O2 0.839(15) 1.922(15) 2.7567(18) 173(2) 3_665
O6 H6B O7 0.842(18) 1.997(17) 2.8328(19) 172(4) 3_765
O6 H6C O7 0.830(18) 1.917(18) 2.741(2) 172(4) .
O7 H7A O4 0.850(15) 1.946(16) 2.7837(18) 169(2) 1_655
O7 H7B O6 0.848(18) 1.91(2) 2.741(2) 168(4) .
O7 H7C O6 0.838(18) 2.007(19) 2.8328(19) 169(4) 3_765

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.061


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cu_096GOI16_0m
_database_code_depnum_ccdc_archive 'CCDC 1579460'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.	2019-06-28 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         '2(C26 H36 N2 O5 Zn), 7(H2 O)'
_chemical_formula_sum            'C52 H86 N4 O17 Zn2'
_chemical_formula_weight         1169.98

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           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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, z+1/2'

_cell_length_a                   9.2334(2)
_cell_length_b                   11.2034(3)
_cell_length_c                   27.9409(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.9508(13)
_cell_angle_gamma                90
_cell_volume                     2874.78(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      70.39

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    1.612
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24041
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.180
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8618
_reflns_number_gt                8419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+1.0468P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.49(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8618
_refine_ls_number_parameters     774
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.046
_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 0.16833(4) 0.62795(4) 0.37405(2) 0.01478(11) Uani 1 1 d . . . . .
Zn2 Zn 0.83134(4) 0.60154(4) 0.62417(2) 0.01427(11) Uani 1 1 d . . . . .
O1 O 0.2684(3) 0.5758(2) 0.31613(11) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.3264(3) 0.4480(2) 0.37456(11) 0.0260(7) Uani 1 1 d . . . . .
O3 O 0.9647(3) 0.5646(2) 0.34801(10) 0.0186(5) Uani 1 1 d . . . . .
O4 O 0.8895(3) 0.4687(3) 0.41053(10) 0.0257(6) Uani 1 1 d . . . . .
O5 O 0.1152(3) 0.6018(2) 0.44299(11) 0.0214(6) Uani 1 1 d D . . . .
H5A H 0.181(3) 0.561(4) 0.4584(15) 0.026 Uiso 1 1 d D U . . .
H5B H 0.040(3) 0.561(4) 0.4389(17) 0.026 Uiso 1 1 d D U . . .
O6 O 0.6831(3) 0.4330(2) 0.62517(10) 0.0231(6) Uani 1 1 d . . . . .
O7 O 0.7302(3) 0.5576(2) 0.68561(10) 0.0215(6) Uani 1 1 d . . . . .
O8 O 0.1115(3) 0.4438(3) 0.58733(10) 0.0267(6) Uani 1 1 d . . . . .
O9 O 0.0350(3) 0.5354(2) 0.65102(9) 0.0172(5) Uani 1 1 d . . . . .
O10 O 0.8883(3) 0.5849(3) 0.55586(10) 0.0208(6) Uani 1 1 d D . . . .
H10A H 0.833(4) 0.566(4) 0.5316(12) 0.025 Uiso 1 1 d D U . . .
H10B H 0.959(4) 0.540(4) 0.5616(16) 0.025 Uiso 1 1 d D U . . .
O11 O 0.7077(4) 0.5034(3) 0.48198(11) 0.0295(7) Uani 1 1 d D . . . .
H11A H 0.756(5) 0.477(4) 0.4585(14) 0.035 Uiso 1 1 d D U . . .
H11B H 0.672(5) 0.440(3) 0.4933(16) 0.035 Uiso 1 1 d D U . . .
O12 O 0.2648(4) 0.4585(3) 0.51009(11) 0.0388(8) Uani 1 1 d D . . . .
H12D H 0.352(3) 0.434(5) 0.5140(18) 0.047 Uiso 1 1 d D U . . .
H12E H 0.229(5) 0.461(5) 0.5367(13) 0.047 Uiso 1 1 d D U . . .
O13 O 0.5081(4) 0.3305(3) 0.49928(14) 0.0300(6) Uani 1 1 d D . . . .
H13D H 0.466(5) 0.285(4) 0.4768(14) 0.036 Uiso 1 1 d D U . . .
H13E H 0.554(5) 0.289(4) 0.5225(13) 0.036 Uiso 1 1 d D U . . .
O14 O 0.6720(4) 0.2228(3) 0.57316(12) 0.0329(7) Uani 1 1 d D . . . .
H14D H 0.761(4) 0.228(4) 0.5615(18) 0.039 Uiso 1 1 d D U . . .
H14E H 0.675(5) 0.283(3) 0.5934(11) 0.039 Uiso 1 1 d D U . . .
O15 O 0.9590(4) 0.2300(3) 0.54745(13) 0.0424(8) Uani 1 1 d D . . . .
H15A H 1.015(6) 0.287(4) 0.5628(16) 0.051 Uiso 1 1 d D U . . .
H15B H 0.968(6) 0.250(5) 0.5168(9) 0.051 Uiso 1 1 d D U . . .
O16 O 0.3469(4) 0.2321(3) 0.42144(12) 0.0308(7) Uani 1 1 d D . . . .
H16D H 0.345(5) 0.303(3) 0.4077(17) 0.037 Uiso 1 1 d D U . . .
H16E H 0.260(4) 0.225(4) 0.4315(18) 0.037 Uiso 1 1 d D U . . .
O17 O 1.0726(4) 0.2851(3) 0.45926(13) 0.0405(8) Uani 1 1 d D . . . .
H17D H 1.136(4) 0.325(4) 0.4797(14) 0.049 Uiso 1 1 d D U . . .
H17E H 1.026(5) 0.339(4) 0.4423(17) 0.049 Uiso 1 1 d D U . . .
N1 N 0.1165(3) 0.8006(2) 0.34721(11) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.3493(4) 0.7352(3) 0.40352(12) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.6478(4) 0.7104(3) 0.59544(12) 0.0166(6) Uani 1 1 d . . . . .
N4 N 0.8845(3) 0.7749(2) 0.65032(11) 0.0142(6) Uani 1 1 d . . . . .
C1 C 0.0003(4) 0.8248(3) 0.31620(14) 0.0174(7) Uani 1 1 d . . . . .
H1 H -0.0669 0.7625 0.3072 0.021 Uiso 1 1 calc R U . . .
C2 C -0.0255(4) 0.9363(3) 0.29688(14) 0.0180(8) Uani 1 1 d . . . . .
H2 H -0.1081 0.9490 0.2742 0.022 Uiso 1 1 calc R U . . .
C01D C 0.9557(4) 1.1283(3) 0.71066(15) 0.0182(8) Uani 1 1 d . . . . .
C3 C 0.0673(4) 1.0308(3) 0.30991(13) 0.0149(7) Uani 1 1 d . . . . .
C4 C 0.1887(4) 1.0041(3) 0.34291(13) 0.0150(7) Uani 1 1 d . . . . .
H4 H 0.2554 1.0654 0.3536 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2113(4) 0.8889(3) 0.35985(14) 0.0135(7) Uani 1 1 d . . . . .
C6 C 0.3464(4) 0.8509(3) 0.39042(13) 0.0151(7) Uani 1 1 d . . . . .
C7 C 0.4643(4) 0.9261(3) 0.40285(13) 0.0166(7) Uani 1 1 d . . . . .
H7 H 0.4591 1.0074 0.3933 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5900(5) 0.8831(3) 0.42927(15) 0.0174(8) Uani 1 1 d . . . . .
C9 C 0.5881(4) 0.7632(3) 0.44332(14) 0.0198(8) Uani 1 1 d . . . . .
H9 H 0.6699 0.7297 0.4621 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4677(5) 0.6941(3) 0.42993(14) 0.0207(8) Uani 1 1 d . . . . .
H10 H 0.4687 0.6130 0.4400 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0460(4) 1.1554(3) 0.28826(13) 0.0168(7) Uani 1 1 d . . . . .
C12 C 0.1654(5) 1.1747(3) 0.25468(16) 0.0265(9) Uani 1 1 d . . . . .
H12A H 0.1540 1.1161 0.2285 0.040 Uiso 1 1 calc R U . . .
H12B H 0.2612 1.1650 0.2729 0.040 Uiso 1 1 calc R U . . .
H12C H 0.1571 1.2555 0.2412 0.040 Uiso 1 1 calc R U . . .
C13 C -0.1030(5) 1.1687(4) 0.25872(17) 0.0268(9) Uani 1 1 d . . . . .
H13A H -0.1131 1.2498 0.2457 0.040 Uiso 1 1 calc R U . . .
H13B H -0.1804 1.1534 0.2794 0.040 Uiso 1 1 calc R U . . .
H13C H -0.1107 1.1111 0.2322 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0601(5) 1.2501(3) 0.32775(15) 0.0238(8) Uani 1 1 d . . . . .
H14A H 0.0449 1.3294 0.3133 0.036 Uiso 1 1 calc R U . . .
H14B H 0.1577 1.2460 0.3452 0.036 Uiso 1 1 calc R U . . .
H14C H -0.0131 1.2357 0.3501 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7242(4) 0.9601(3) 0.44255(15) 0.0194(8) Uani 1 1 d . . . . .
C16 C 0.7123(6) 1.0829(4) 0.4199(2) 0.0469(14) Uani 1 1 d . . . . .
H16A H 0.6968 1.0750 0.3848 0.070 Uiso 1 1 calc R U . . .
H16B H 0.8023 1.1275 0.4288 0.070 Uiso 1 1 calc R U . . .
H16C H 0.6300 1.1257 0.4313 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7470(5) 0.9732(4) 0.49804(16) 0.0328(10) Uani 1 1 d . . . . .
H17A H 0.8356 1.0195 0.5071 0.049 Uiso 1 1 calc R U . . .
H17B H 0.7566 0.8940 0.5129 0.049 Uiso 1 1 calc R U . . .
H17C H 0.6632 1.0146 0.5092 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8576(5) 0.8964(4) 0.4262(2) 0.0390(11) Uani 1 1 d . . . . .
H18A H 0.8429 0.8831 0.3914 0.059 Uiso 1 1 calc R U . . .
H18B H 0.8709 0.8195 0.4428 0.059 Uiso 1 1 calc R U . . .
H18C H 0.9443 0.9459 0.4340 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3375(4) 0.4848(3) 0.33277(14) 0.0190(8) Uani 1 1 d . . . . .
C20 C 0.4326(4) 0.4211(3) 0.29877(13) 0.0147(7) Uani 1 1 d . . . . .
H20 H 0.3657 0.3858 0.2720 0.018 Uiso 1 1 calc R U . . .
C21 C 0.5294(4) 0.5132(3) 0.27611(14) 0.0187(8) Uani 1 1 d . . . . .
H21A H 0.5717 0.4760 0.2486 0.022 Uiso 1 1 calc R U . . .
H21B H 0.4685 0.5815 0.2637 0.022 Uiso 1 1 calc R U . . .
C22 C 0.6523(4) 0.5590(3) 0.31225(14) 0.0174(7) Uani 1 1 d . . . . .
H22A H 0.6106 0.6030 0.3383 0.021 Uiso 1 1 calc R U . . .
H22B H 0.7143 0.6148 0.2960 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7451(4) 0.4551(3) 0.33383(13) 0.0145(7) Uani 1 1 d . . . . .
H23 H 0.7850 0.4131 0.3065 0.017 Uiso 1 1 calc R U . . .
C24 C 0.6510(4) 0.3650(3) 0.35760(13) 0.0174(8) Uani 1 1 d . . . . .
H24A H 0.6111 0.4030 0.3854 0.021 Uiso 1 1 calc R U . . .
H24B H 0.7118 0.2965 0.3697 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5250(4) 0.3202(3) 0.32180(14) 0.0190(8) Uani 1 1 d . . . . .
H25A H 0.5654 0.2733 0.2962 0.023 Uiso 1 1 calc R U . . .
H25B H 0.4624 0.2664 0.3388 0.023 Uiso 1 1 calc R U . . .
C26 C 0.8750(4) 0.4997(3) 0.36710(13) 0.0150(7) Uani 1 1 d . . . . .
C27 C 0.5280(4) 0.6706(3) 0.56966(14) 0.0195(8) Uani 1 1 d . . . . .
H27 H 0.5246 0.5892 0.5601 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4086(4) 0.7417(3) 0.55620(14) 0.0207(8) Uani 1 1 d . . . . .
H28 H 0.3250 0.7093 0.5381 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4121(5) 0.8617(3) 0.56942(14) 0.0187(8) Uani 1 1 d . . . . .
C30 C 0.5386(4) 0.9033(3) 0.59565(14) 0.0185(8) Uani 1 1 d . . . . .
H30 H 0.5459 0.9848 0.6050 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6535(4) 0.8265(3) 0.60818(13) 0.0150(7) Uani 1 1 d . . . . .
C32 C 0.7891(4) 0.8629(3) 0.63873(14) 0.0159(8) Uani 1 1 d . . . . .
C33 C 0.8142(4) 0.9785(3) 0.65597(13) 0.0164(8) Uani 1 1 d . . . . .
H33 H 0.7485 1.0406 0.6454 0.020 Uiso 1 1 calc R U . . .
C34 C 0.9351(4) 1.0037(3) 0.68856(14) 0.0156(7) Uani 1 1 d . . . . .
C35 C 1.0284(4) 0.9099(3) 0.70138(15) 0.0185(8) Uani 1 1 d . . . . .
H35 H 1.1110 0.9223 0.7240 0.022 Uiso 1 1 calc R U . . .
C36 C 1.0019(4) 0.7979(3) 0.68133(14) 0.0177(8) Uani 1 1 d . . . . .
H36 H 1.0692 0.7354 0.6898 0.021 Uiso 1 1 calc R U . . .
C37 C 0.2809(5) 0.9446(4) 0.55688(16) 0.0275(9) Uani 1 1 d D . . . .
C38 C 0.3316(8) 1.0543(7) 0.5279(3) 0.0423(12) Uani 0.681(5) 1 d D U P A 1
H38A H 0.3665 1.0264 0.4979 0.063 Uiso 0.681(5) 1 calc R U P A 1
H38B H 0.4105 1.0961 0.5473 0.063 Uiso 0.681(5) 1 calc R U P A 1
H38C H 0.2495 1.1090 0.5205 0.063 Uiso 0.681(5) 1 calc R U P A 1
C39 C 0.2352(7) 0.9972(6) 0.6040(2) 0.0393(12) Uani 0.681(5) 1 d D U P A 1
H39A H 0.1516 1.0504 0.5967 0.059 Uiso 0.681(5) 1 calc R U P A 1
H39B H 0.3166 1.0423 0.6205 0.059 Uiso 0.681(5) 1 calc R U P A 1
H39C H 0.2083 0.9323 0.6249 0.059 Uiso 0.681(5) 1 calc R U P A 1
C40 C 0.1567(8) 0.8864(7) 0.5276(3) 0.0476(13) Uani 0.681(5) 1 d D U P A 1
H40A H 0.1911 0.8507 0.4988 0.071 Uiso 0.681(5) 1 calc R U P A 1
H40B H 0.0818 0.9461 0.5180 0.071 Uiso 0.681(5) 1 calc R U P A 1
H40C H 0.1154 0.8240 0.5467 0.071 Uiso 0.681(5) 1 calc R U P A 1
C38A C 0.2635(18) 0.9645(15) 0.5021(5) 0.0447(15) Uani 0.319(5) 1 d D U P A 2
H38D H 0.2300 0.8905 0.4858 0.067 Uiso 0.319(5) 1 calc R U P A 2
H38E H 0.3575 0.9878 0.4915 0.067 Uiso 0.319(5) 1 calc R U P A 2
H38F H 0.1921 1.0279 0.4940 0.067 Uiso 0.319(5) 1 calc R U P A 2
C39A C 0.2909(17) 1.0636(12) 0.5800(6) 0.0418(14) Uani 0.319(5) 1 d D U P A 2
H39D H 0.3844 1.1004 0.5751 0.063 Uiso 0.319(5) 1 calc R U P A 2
H39E H 0.2835 1.0550 0.6146 0.063 Uiso 0.319(5) 1 calc R U P A 2
H39F H 0.2113 1.1143 0.5657 0.063 Uiso 0.319(5) 1 calc R U P A 2
C40A C 0.1426(16) 0.8728(13) 0.5685(7) 0.0431(15) Uani 0.319(5) 1 d D U P A 2
H40D H 0.0612 0.9280 0.5706 0.065 Uiso 0.319(5) 1 calc R U P A 2
H40E H 0.1636 0.8311 0.5993 0.065 Uiso 0.319(5) 1 calc R U P A 2
H40F H 0.1166 0.8144 0.5429 0.065 Uiso 0.319(5) 1 calc R U P A 2
C41 C 0.9410(5) 1.2244(3) 0.67157(15) 0.0251(9) Uani 1 1 d . . . . .
H41A H 1.0169 1.2130 0.6499 0.038 Uiso 1 1 calc R U . . .
H41B H 0.9519 1.3034 0.6866 0.038 Uiso 1 1 calc R U . . .
H41C H 0.8450 1.2183 0.6532 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8388(5) 1.1461(4) 0.74562(16) 0.0290(10) Uani 1 1 d . . . . .
H42A H 0.7418 1.1405 0.7278 0.044 Uiso 1 1 calc R U . . .
H42B H 0.8508 1.2248 0.7608 0.044 Uiso 1 1 calc R U . . .
H42C H 0.8494 1.0841 0.7705 0.044 Uiso 1 1 calc R U . . .
C43 C 1.1060(5) 1.1422(4) 0.73908(17) 0.0284(9) Uani 1 1 d . . . . .
H43A H 1.1819 1.1257 0.7179 0.043 Uiso 1 1 calc R U . . .
H43B H 1.1151 1.0859 0.7661 0.043 Uiso 1 1 calc R U . . .
H43C H 1.1172 1.2240 0.7514 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6660(4) 0.4662(3) 0.66727(14) 0.0179(8) Uani 1 1 d . . . . .
C45 C 0.5702(4) 0.3968(3) 0.69903(14) 0.0167(8) Uani 1 1 d . . . . .
H45 H 0.6365 0.3588 0.7253 0.020 Uiso 1 1 calc R U . . .
C46 C 0.4698(4) 0.4828(3) 0.72329(13) 0.0178(7) Uani 1 1 d . . . . .
H46A H 0.4272 0.4405 0.7496 0.021 Uiso 1 1 calc R U . . .
H46B H 0.5281 0.5505 0.7376 0.021 Uiso 1 1 calc R U . . .
C47 C 0.3470(4) 0.5309(3) 0.68741(13) 0.0162(7) Uani 1 1 d . . . . .
H47A H 0.3889 0.5787 0.6624 0.019 Uiso 1 1 calc R U . . .
H47B H 0.2831 0.5837 0.7044 0.019 Uiso 1 1 calc R U . . .
C48 C 0.2567(4) 0.4277(3) 0.66350(13) 0.0155(7) Uani 1 1 d . . . . .
H48 H 0.2187 0.3805 0.6899 0.019 Uiso 1 1 calc R U . . .
C49 C 0.3556(4) 0.3441(3) 0.63784(14) 0.0200(8) Uani 1 1 d . . . . .
H49A H 0.2975 0.2764 0.6234 0.024 Uiso 1 1 calc R U . . .
H49B H 0.3963 0.3880 0.6115 0.024 Uiso 1 1 calc R U . . .
C50 C 0.4802(4) 0.2963(3) 0.67309(14) 0.0189(8) Uani 1 1 d . . . . .
H50A H 0.5449 0.2463 0.6553 0.023 Uiso 1 1 calc R U . . .
H50B H 0.4394 0.2452 0.6973 0.023 Uiso 1 1 calc R U . . .
C51 C 0.1246(4) 0.4731(3) 0.63113(13) 0.0167(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.031(3) . ?
Zn1 O5 2.057(3) . ?
Zn1 O3 2.070(3) 1_455 ?
Zn1 N1 2.111(3) . ?
Zn1 N2 2.151(3) . ?
Zn1 O2 2.488(3) . ?
Zn1 C19 2.592(4) . ?
Zn2 O10 2.040(3) . ?
Zn2 O9 2.087(3) 1_655 ?
Zn2 O7 2.096(3) . ?
Zn2 N4 2.115(3) . ?
Zn2 N3 2.173(3) . ?
Zn2 O6 2.334(3) . ?
Zn2 C44 2.542(4) . ?
O1 C19 1.266(5) . ?
O2 C19 1.252(5) . ?
O3 C26 1.261(4) . ?
O3 Zn1 2.070(3) 1_655 ?
O4 C26 1.256(5) . ?
O5 H5A 0.84(2) . ?
O5 H5B 0.83(2) . ?
O6 C44 1.259(5) . ?
O7 C44 1.265(5) . ?
O8 C51 1.261(5) . ?
O9 C51 1.256(4) . ?
O9 Zn2 2.087(3) 1_455 ?
O10 H10A 0.83(2) . ?
O10 H10B 0.83(2) . ?
O11 H11A 0.88(2) . ?
O11 H11B 0.85(2) . ?
O12 H12D 0.84(2) . ?
O12 H12E 0.85(2) . ?
O13 H13D 0.87(2) . ?
O13 H13E 0.87(2) . ?
O14 H14D 0.92(2) . ?
O14 H14E 0.88(2) . ?
O15 H15A 0.90(2) . ?
O15 H15B 0.89(2) . ?
O16 H16D 0.88(2) . ?
O16 H16E 0.88(2) . ?
O17 H17D 0.89(2) . ?
O17 H17E 0.86(2) . ?
N1 C1 1.335(5) . ?
N1 C5 1.343(5) . ?
N2 C10 1.336(5) . ?
N2 C6 1.347(5) . ?
N3 C27 1.333(5) . ?
N3 C31 1.348(5) . ?
N4 C32 1.339(5) . ?
N4 C36 1.341(5) . ?
C1 C2 1.372(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C01D C41 1.529(5) . ?
C01D C34 1.531(5) . ?
C01D C43 1.534(6) . ?
C01D C42 1.542(5) . ?
C3 C4 1.408(5) . ?
C3 C11 1.527(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.499(6) . ?
C6 C7 1.391(5) . ?
C7 C8 1.396(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C15 1.523(5) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.526(5) . ?
C11 C12 1.535(5) . ?
C11 C13 1.537(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.514(6) . ?
C15 C18 1.533(6) . ?
C15 C17 1.550(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.535(5) . ?
C20 C25 1.519(5) . ?
C20 C21 1.543(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.527(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.532(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.523(5) . ?
C23 C24 1.528(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.538(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.381(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 C37 1.537(6) . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.497(6) . ?
C32 C33 1.392(5) . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39A 1.481(13) . ?
C37 C40 1.489(8) . ?
C37 C38A 1.539(14) . ?
C37 C39 1.541(7) . ?
C37 C38 1.570(8) . ?
C37 C40A 1.572(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.529(5) . ?
C45 C50 1.535(5) . ?
C45 C46 1.542(5) . ?
C45 H45 1.0000 . ?
C46 C47 1.532(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.537(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C51 1.528(5) . ?
C48 C49 1.536(4) . ?
C48 H48 1.0000 . ?
C49 C50 1.532(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 151.33(12) . . ?
O1 Zn1 O3 95.32(11) . 1_455 ?
O5 Zn1 O3 89.10(11) . 1_455 ?
O1 Zn1 N1 94.92(12) . . ?
O5 Zn1 N1 113.32(11) . . ?
O3 Zn1 N1 91.44(11) 1_455 . ?
O1 Zn1 N2 93.80(12) . . ?
O5 Zn1 N2 88.42(12) . . ?
O3 Zn1 N2 165.29(11) 1_455 . ?
N1 Zn1 N2 76.28(12) . . ?
O1 Zn1 O2 57.06(11) . . ?
O5 Zn1 O2 94.35(11) . . ?
O3 Zn1 O2 103.59(10) 1_455 . ?
N1 Zn1 O2 148.82(10) . . ?
N2 Zn1 O2 91.05(11) . . ?
O1 Zn1 C19 28.63(13) . . ?
O5 Zn1 C19 122.79(12) . . ?
O3 Zn1 C19 101.46(11) 1_455 . ?
N1 Zn1 C19 122.26(12) . . ?
N2 Zn1 C19 92.05(12) . . ?
O2 Zn1 C19 28.45(11) . . ?
O10 Zn2 O9 89.65(11) . 1_655 ?
O10 Zn2 O7 157.61(11) . . ?
O9 Zn2 O7 94.79(11) 1_655 . ?
O10 Zn2 N4 109.52(12) . . ?
O9 Zn2 N4 91.94(11) 1_655 . ?
O7 Zn2 N4 92.28(11) . . ?
O10 Zn2 N3 88.43(12) . . ?
O9 Zn2 N3 166.24(10) 1_655 . ?
O7 Zn2 N3 92.15(11) . . ?
N4 Zn2 N3 75.90(12) . . ?
O10 Zn2 O6 98.37(11) . . ?
O9 Zn2 O6 102.48(10) 1_655 . ?
O7 Zn2 O6 59.24(10) . . ?
N4 Zn2 O6 148.67(10) . . ?
N3 Zn2 O6 91.29(11) . . ?
O10 Zn2 C44 127.90(13) . . ?
O9 Zn2 C44 100.41(11) 1_655 . ?
O7 Zn2 C44 29.72(12) . . ?
N4 Zn2 C44 120.89(12) . . ?
N3 Zn2 C44 91.50(11) . . ?
O6 Zn2 C44 29.53(11) . . ?
C19 O1 Zn1 101.1(2) . . ?
C19 O2 Zn1 80.4(2) . . ?
C26 O3 Zn1 131.4(3) . 1_655 ?
Zn1 O5 H5A 109(3) . . ?
Zn1 O5 H5B 103(3) . . ?
H5A O5 H5B 109(3) . . ?
C44 O6 Zn2 84.4(2) . . ?
C44 O7 Zn2 95.0(2) . . ?
C51 O9 Zn2 130.5(3) . 1_455 ?
Zn2 O10 H10A 126(3) . . ?
Zn2 O10 H10B 99(3) . . ?
H10A O10 H10B 114(3) . . ?
H11A O11 H11B 104(3) . . ?
H12D O12 H12E 111(4) . . ?
H13D O13 H13E 112(3) . . ?
H14D O14 H14E 102(3) . . ?
H15A O15 H15B 100(3) . . ?
H16D O16 H16E 104(3) . . ?
H17D O17 H17E 105(3) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Zn1 123.6(2) . . ?
C5 N1 Zn1 117.6(3) . . ?
C10 N2 C6 118.3(3) . . ?
C10 N2 Zn1 125.3(2) . . ?
C6 N2 Zn1 116.2(3) . . ?
C27 N3 C31 118.3(3) . . ?
C27 N3 Zn2 125.7(2) . . ?
C31 N3 Zn2 115.8(3) . . ?
C32 N4 C36 118.8(3) . . ?
C32 N4 Zn2 118.0(3) . . ?
C36 N4 Zn2 122.9(2) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C41 C01D C34 110.9(3) . . ?
C41 C01D C43 107.9(3) . . ?
C34 C01D C43 111.7(3) . . ?
C41 C01D C42 110.2(3) . . ?
C34 C01D C42 107.9(3) . . ?
C43 C01D C42 108.3(4) . . ?
C2 C3 C4 116.0(3) . . ?
C2 C3 C11 122.9(4) . . ?
C4 C3 C11 121.0(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 123.2(3) . . ?
N2 C6 C7 121.4(4) . . ?
N2 C6 C5 114.8(3) . . ?
C7 C6 C5 123.7(3) . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 116.5(4) . . ?
C7 C8 C15 123.0(3) . . ?
C9 C8 C15 120.6(4) . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C14 C11 C3 110.6(3) . . ?
C14 C11 C12 109.3(3) . . ?
C3 C11 C12 107.5(3) . . ?
C14 C11 C13 109.0(3) . . ?
C3 C11 C13 111.9(3) . . ?
C12 C11 C13 108.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C8 113.0(4) . . ?
C16 C15 C18 108.9(4) . . ?
C8 C15 C18 108.8(3) . . ?
C16 C15 C17 109.2(4) . . ?
C8 C15 C17 108.7(3) . . ?
C18 C15 C17 108.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 O1 121.4(3) . . ?
O2 C19 C20 122.2(3) . . ?
O1 C19 C20 116.5(3) . . ?
O2 C19 Zn1 71.2(2) . . ?
O1 C19 Zn1 50.25(18) . . ?
C20 C19 Zn1 166.7(3) . . ?
C25 C20 C19 114.6(3) . . ?
C25 C20 C21 110.4(3) . . ?
C19 C20 C21 109.6(3) . . ?
C25 C20 H20 107.3 . . ?
C19 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C22 C21 C20 112.1(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 110.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C26 C23 C24 113.5(3) . . ?
C26 C23 C22 111.3(3) . . ?
C24 C23 C22 110.6(3) . . ?
C26 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
C22 C23 H23 107.0 . . ?
C23 C24 C25 111.0(3) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C20 C25 C24 112.7(3) . . ?
C20 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C20 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O4 C26 O3 124.0(4) . . ?
O4 C26 C23 119.8(3) . . ?
O3 C26 C23 116.2(3) . . ?
N3 C27 C28 123.2(3) . . ?
N3 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 117.2(4) . . ?
C30 C29 C37 121.1(3) . . ?
C28 C29 C37 121.7(4) . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N3 C31 C30 121.7(4) . . ?
N3 C31 C32 114.9(3) . . ?
C30 C31 C32 123.3(3) . . ?
N4 C32 C33 121.3(4) . . ?
N4 C32 C31 115.3(3) . . ?
C33 C32 C31 123.4(4) . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 116.8(3) . . ?
C35 C34 C01D 122.7(4) . . ?
C33 C34 C01D 120.4(3) . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N4 C36 C35 122.2(3) . . ?
N4 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C39A C37 C29 115.6(7) . . ?
C40 C37 C29 113.9(4) . . ?
C39A C37 C38A 107.4(9) . . ?
C29 C37 C38A 108.2(6) . . ?
C40 C37 C39 112.0(5) . . ?
C29 C37 C39 108.4(4) . . ?
C40 C37 C38 108.3(5) . . ?
C29 C37 C38 108.7(4) . . ?
C39 C37 C38 105.3(5) . . ?
C39A C37 C40A 112.7(9) . . ?
C29 C37 C40A 106.4(6) . . ?
C38A C37 C40A 106.1(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C01D C41 H41A 109.5 . . ?
C01D C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C01D C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C01D C42 H42A 109.5 . . ?
C01D C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C01D C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C01D C43 H43A 109.5 . . ?
C01D C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C01D C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C44 O7 121.3(3) . . ?
O6 C44 C45 121.9(3) . . ?
O7 C44 C45 116.8(3) . . ?
O6 C44 Zn2 66.1(2) . . ?
O7 C44 Zn2 55.25(18) . . ?
C45 C44 Zn2 172.1(3) . . ?
C44 C45 C50 114.6(3) . . ?
C44 C45 C46 110.4(3) . . ?
C50 C45 C46 110.2(3) . . ?
C44 C45 H45 107.1 . . ?
C50 C45 H45 107.1 . . ?
C46 C45 H45 107.1 . . ?
C47 C46 C45 111.7(3) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 C48 110.6(3) . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C51 C48 C49 113.8(3) . . ?
C51 C48 C47 111.7(3) . . ?
C49 C48 C47 109.9(3) . . ?
C51 C48 H48 107.0 . . ?
C49 C48 H48 107.0 . . ?
C47 C48 H48 107.0 . . ?
C50 C49 C48 110.9(3) . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 C45 112.4(3) . . ?
C49 C50 H50A 109.1 . . ?
C45 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C45 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
O9 C51 O8 124.9(4) . . ?
O9 C51 C48 116.5(3) . . ?
O8 C51 C48 118.6(3) . . ?

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
C5 N1 C1 C2 0.0(5) . . . . ?
Zn1 N1 C1 C2 -175.6(3) . . . . ?
N1 C1 C2 C3 -1.7(6) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C2 C3 C11 178.0(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C11 C3 C4 C5 -175.9(3) . . . . ?
C1 N1 C5 C4 2.3(5) . . . . ?
Zn1 N1 C5 C4 178.1(3) . . . . ?
C1 N1 C5 C6 -173.6(3) . . . . ?
Zn1 N1 C5 C6 2.2(4) . . . . ?
C3 C4 C5 N1 -2.8(5) . . . . ?
C3 C4 C5 C6 172.7(3) . . . . ?
C10 N2 C6 C7 1.5(5) . . . . ?
Zn1 N2 C6 C7 -172.9(3) . . . . ?
C10 N2 C6 C5 178.5(3) . . . . ?
Zn1 N2 C6 C5 4.1(4) . . . . ?
N1 C5 C6 N2 -4.2(5) . . . . ?
C4 C5 C6 N2 -179.9(3) . . . . ?
N1 C5 C6 C7 172.8(3) . . . . ?
C4 C5 C6 C7 -3.0(6) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
C5 C6 C7 C8 -176.5(3) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C6 C7 C8 C15 178.0(3) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C15 C8 C9 C10 -178.2(4) . . . . ?
C6 N2 C10 C9 -1.8(6) . . . . ?
Zn1 N2 C10 C9 172.2(3) . . . . ?
C8 C9 C10 N2 0.2(6) . . . . ?
C2 C3 C11 C14 132.8(4) . . . . ?
C4 C3 C11 C14 -50.6(5) . . . . ?
C2 C3 C11 C12 -108.0(4) . . . . ?
C4 C3 C11 C12 68.7(4) . . . . ?
C2 C3 C11 C13 11.0(5) . . . . ?
C4 C3 C11 C13 -172.3(3) . . . . ?
C7 C8 C15 C16 -5.9(6) . . . . ?
C9 C8 C15 C16 173.9(4) . . . . ?
C7 C8 C15 C18 -127.0(4) . . . . ?
C9 C8 C15 C18 52.8(5) . . . . ?
C7 C8 C15 C17 115.4(4) . . . . ?
C9 C8 C15 C17 -64.8(5) . . . . ?
Zn1 O2 C19 O1 -2.3(3) . . . . ?
Zn1 O2 C19 C20 178.9(3) . . . . ?
Zn1 O1 C19 O2 2.9(4) . . . . ?
Zn1 O1 C19 C20 -178.3(3) . . . . ?
O2 C19 C20 C25 -7.0(5) . . . . ?
O1 C19 C20 C25 174.2(3) . . . . ?
Zn1 C19 C20 C25 168.5(10) . . . . ?
O2 C19 C20 C21 -131.7(4) . . . . ?
O1 C19 C20 C21 49.5(5) . . . . ?
Zn1 C19 C20 C21 43.8(13) . . . . ?
C25 C20 C21 C22 -54.3(4) . . . . ?
C19 C20 C21 C22 72.8(4) . . . . ?
C20 C21 C22 C23 56.6(4) . . . . ?
C21 C22 C23 C26 175.7(3) . . . . ?
C21 C22 C23 C24 -57.1(4) . . . . ?
C26 C23 C24 C25 -178.1(3) . . . . ?
C22 C23 C24 C25 55.9(4) . . . . ?
C19 C20 C25 C24 -71.1(4) . . . . ?
C21 C20 C25 C24 53.3(4) . . . . ?
C23 C24 C25 C20 -54.9(4) . . . . ?
Zn1 O3 C26 O4 7.4(5) 1_655 . . . ?
Zn1 O3 C26 C23 -170.6(2) 1_655 . . . ?
C24 C23 C26 O4 -5.2(5) . . . . ?
C22 C23 C26 O4 120.4(4) . . . . ?
C24 C23 C26 O3 172.9(3) . . . . ?
C22 C23 C26 O3 -61.5(4) . . . . ?
C31 N3 C27 C28 -1.3(5) . . . . ?
Zn2 N3 C27 C28 173.6(3) . . . . ?
N3 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C27 C28 C29 C37 -178.1(4) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C37 C29 C30 C31 177.6(4) . . . . ?
C27 N3 C31 C30 0.7(5) . . . . ?
Zn2 N3 C31 C30 -174.6(3) . . . . ?
C27 N3 C31 C32 177.7(3) . . . . ?
Zn2 N3 C31 C32 2.3(4) . . . . ?
C29 C30 C31 N3 0.4(6) . . . . ?
C29 C30 C31 C32 -176.3(3) . . . . ?
C36 N4 C32 C33 3.9(5) . . . . ?
Zn2 N4 C32 C33 177.8(3) . . . . ?
C36 N4 C32 C31 -173.7(3) . . . . ?
Zn2 N4 C32 C31 0.2(4) . . . . ?
N3 C31 C32 N4 -1.7(5) . . . . ?
C30 C31 C32 N4 175.2(3) . . . . ?
N3 C31 C32 C33 -179.1(3) . . . . ?
C30 C31 C32 C33 -2.3(6) . . . . ?
N4 C32 C33 C34 -4.5(5) . . . . ?
C31 C32 C33 C34 172.8(3) . . . . ?
C32 C33 C34 C35 1.7(5) . . . . ?
C32 C33 C34 C01D -174.9(3) . . . . ?
C41 C01D C34 C35 132.8(4) . . . . ?
C43 C01D C34 C35 12.5(5) . . . . ?
C42 C01D C34 C35 -106.4(4) . . . . ?
C41 C01D C34 C33 -50.8(5) . . . . ?
C43 C01D C34 C33 -171.1(3) . . . . ?
C42 C01D C34 C33 70.0(4) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C01D C34 C35 C36 178.0(3) . . . . ?
C32 N4 C36 C35 -0.6(5) . . . . ?
Zn2 N4 C36 C35 -174.2(3) . . . . ?
C34 C35 C36 N4 -2.1(6) . . . . ?
C30 C29 C37 C39A -8.1(9) . . . . ?
C28 C29 C37 C39A 170.2(8) . . . . ?
C30 C29 C37 C40 178.4(5) . . . . ?
C28 C29 C37 C40 -3.2(6) . . . . ?
C30 C29 C37 C38A 112.3(8) . . . . ?
C28 C29 C37 C38A -69.3(9) . . . . ?
C30 C29 C37 C39 -56.3(6) . . . . ?
C28 C29 C37 C39 122.1(5) . . . . ?
C30 C29 C37 C38 57.6(6) . . . . ?
C28 C29 C37 C38 -124.0(5) . . . . ?
C30 C29 C37 C40A -134.1(8) . . . . ?
C28 C29 C37 C40A 44.3(9) . . . . ?
Zn2 O6 C44 O7 -1.6(3) . . . . ?
Zn2 O6 C44 C45 179.8(3) . . . . ?
Zn2 O7 C44 O6 1.8(4) . . . . ?
Zn2 O7 C44 C45 -179.6(3) . . . . ?
O6 C44 C45 C50 -8.7(5) . . . . ?
O7 C44 C45 C50 172.7(3) . . . . ?
O6 C44 C45 C46 -133.8(4) . . . . ?
O7 C44 C45 C46 47.6(5) . . . . ?
C44 C45 C46 C47 73.1(4) . . . . ?
C50 C45 C46 C47 -54.4(4) . . . . ?
C45 C46 C47 C48 57.4(4) . . . . ?
C46 C47 C48 C51 174.5(3) . . . . ?
C46 C47 C48 C49 -58.2(4) . . . . ?
C51 C48 C49 C50 -176.6(3) . . . . ?
C47 C48 C49 C50 57.3(4) . . . . ?
C48 C49 C50 C45 -55.9(4) . . . . ?
C44 C45 C50 C49 -71.4(4) . . . . ?
C46 C45 C50 C49 53.7(4) . . . . ?
Zn2 O9 C51 O8 5.4(5) 1_455 . . . ?
Zn2 O9 C51 C48 -172.9(2) 1_455 . . . ?
C49 C48 C51 O9 175.4(3) . . . . ?
C47 C48 C51 O9 -59.5(4) . . . . ?
C49 C48 C51 O8 -3.0(5) . . . . ?
C47 C48 C51 O8 122.1(3) . . . . ?

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
O5 H5A O12 0.84(2) 1.94(3) 2.732(4) 156(4) .
O5 H5B O4 0.83(2) 1.84(3) 2.645(4) 162(5) 1_455
O10 H10A O11 0.83(2) 1.85(2) 2.676(4) 171(5) .
O10 H10B O8 0.83(2) 1.85(2) 2.673(4) 168(5) 1_655
O11 H11A O4 0.88(2) 1.92(2) 2.765(4) 162(4) .
O11 H11B O13 0.85(2) 1.97(3) 2.751(5) 151(5) .
O12 H12D O13 0.84(2) 1.93(3) 2.709(5) 153(5) .
O12 H12E O8 0.85(2) 1.88(3) 2.706(4) 165(6) .
O13 H13D O16 0.87(2) 1.90(2) 2.737(5) 162(5) .
O13 H13E O14 0.87(2) 1.85(2) 2.713(5) 171(5) .
O14 H14D O15 0.92(2) 1.90(3) 2.818(5) 171(5) .
O14 H14E O6 0.88(2) 1.90(3) 2.763(4) 168(4) .
O15 H15A O8 0.90(2) 2.05(3) 2.939(5) 167(5) 1_655
O15 H15B O17 0.89(2) 2.00(3) 2.844(4) 156(5) .
O16 H16D O2 0.88(2) 1.87(3) 2.748(4) 175(5) .
O16 H16E O17 0.88(2) 2.08(3) 2.905(5) 156(4) 1_455
O17 H17D O12 0.89(2) 2.04(3) 2.901(5) 161(5) 1_655
O17 H17E O4 0.86(2) 2.06(3) 2.909(5) 170(6) .

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_117MLRA15_0m
_database_code_depnum_ccdc_archive 'CCDC 1579459'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.	2019-06-28 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          523
_chemical_formula_moiety         'C20 H24 N2 O5 Zn'
_chemical_formula_sum            'C20 H24 N2 O5 Zn'
_chemical_formula_weight         437.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.0221(5)
_cell_length_b                   20.7033(9)
_cell_length_c                   10.1283(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.2768(10)
_cell_angle_gamma                90
_cell_volume                     1930.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.41

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.307
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38671
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3944
_reflns_number_gt                3674
_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    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0186P)²+1.8463P] 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         3944
_refine_ls_number_parameters     261
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.124
_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 0.18465(3) 0.32534(2) 0.48932(3) 0.03404(10) Uani 1 1 d . . . . .
O1 O 0.37798(19) 0.29377(9) 0.5059(2) 0.0494(5) Uani 1 1 d . . . . .
O2 O 0.3645(2) 0.18801(9) 0.5353(3) 0.0582(5) Uani 1 1 d . . . . .
O3 O 1.05976(19) 0.20549(10) 0.7862(2) 0.0501(5) Uani 1 1 d . . . . .
O4 O 0.9107(2) 0.15654(10) 0.8629(2) 0.0552(5) Uani 1 1 d . . . . .
N1 N 0.1652(2) 0.39311(9) 0.6353(2) 0.0368(4) Uani 1 1 d . . . . .
N2 N 0.2458(2) 0.41587(9) 0.4203(2) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.1136(3) 0.37835(12) 0.7348(3) 0.0413(5) Uani 1 1 d . . . . .
H2 H 0.1052 0.3350 0.7542 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0719(3) 0.42438(13) 0.8104(3) 0.0454(6) Uani 1 1 d . . . . .
C4 C 0.0867(3) 0.48856(14) 0.7787(3) 0.0513(7) Uani 1 1 d . . . . .
H4 H 0.0590 0.5212 0.8257 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1420(3) 0.50424(12) 0.6785(3) 0.0475(6) Uani 1 1 d . . . . .
H5 H 0.1534 0.5473 0.6589 0.057 Uiso 1 1 calc R U . . .
O5 O 0.1572(3) 0.24355(10) 0.5899(3) 0.0600(6) Uani 1 1 d D . . . .
H5A H 0.123(3) 0.2310(16) 0.648(3) 0.072 Uiso 1 1 d D U . . .
H5B H 0.224(3) 0.2193(15) 0.588(4) 0.072 Uiso 1 1 d D U . . .
C6 C 0.1804(2) 0.45574(11) 0.6073(3) 0.0377(5) Uani 1 1 d . . . . .
C7 C 0.2377(3) 0.46799(11) 0.4951(3) 0.0391(5) Uani 1 1 d . . . . .
C8 C 0.2818(3) 0.52820(13) 0.4669(3) 0.0506(6) Uani 1 1 d . . . . .
H8 H 0.2739 0.5645 0.5175 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3374(3) 0.53329(13) 0.3625(3) 0.0556(7) Uani 1 1 d . . . . .
H9 H 0.3682 0.5733 0.3435 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3480(3) 0.47938(14) 0.2856(3) 0.0492(6) Uani 1 1 d . . . . .
C11 C 0.2999(3) 0.42158(13) 0.3200(3) 0.0453(6) Uani 1 1 d . . . . .
H11 H 0.3057 0.3846 0.2703 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0111(4) 0.40438(17) 0.9178(3) 0.0638(8) Uani 1 1 d . . . . .
H12A H -0.0867 0.4199 0.8876 0.096 Uiso 1 1 calc R U . . .
H12B H 0.0695 0.4223 1.0101 0.096 Uiso 1 1 calc R U . . .
H12C H 0.0117 0.3581 0.9244 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4084(4) 0.48185(18) 0.1709(4) 0.0678(9) Uani 1 1 d . . . . .
H13A H 0.4205 0.4387 0.1427 0.102 Uiso 1 1 calc R U . . .
H13B H 0.5007 0.5034 0.2079 0.102 Uiso 1 1 calc R U . . .
H13C H 0.3424 0.5050 0.0890 0.102 Uiso 1 1 calc R U . . .
C14 C 0.4121(3) 0.23560(12) 0.4932(3) 0.0391(5) Uani 1 1 d . . . . .
C15 C 0.5142(3) 0.22704(13) 0.4153(3) 0.0424(6) Uani 1 1 d . . . . .
H15 H 0.4555 0.2339 0.3128 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6347(3) 0.27823(13) 0.4598(3) 0.0431(6) Uani 1 1 d . . . . .
H16A H 0.6798 0.2786 0.3909 0.052 Uiso 1 1 calc R U . . .
H16B H 0.5923 0.3205 0.4583 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7503(3) 0.26536(12) 0.6095(3) 0.0403(5) Uani 1 1 d . . . . .
H17A H 0.7078 0.2700 0.6800 0.048 Uiso 1 1 calc R U . . .
H17B H 0.8276 0.2969 0.6313 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8136(3) 0.19699(13) 0.6194(3) 0.0414(5) Uani 1 1 d . . . . .
H18 H 0.8575 0.1942 0.5486 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6931(3) 0.14686(12) 0.5789(3) 0.0463(6) Uani 1 1 d . . . . .
H19A H 0.6490 0.1478 0.6486 0.056 Uiso 1 1 calc R U . . .
H19B H 0.7342 0.1042 0.5815 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5770(3) 0.15942(14) 0.4292(3) 0.0494(7) Uani 1 1 d . . . . .
H20A H 0.6190 0.1537 0.3585 0.059 Uiso 1 1 calc R U . . .
H20B H 0.4994 0.1281 0.4090 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9326(3) 0.18491(11) 0.7661(3) 0.0386(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9881(17) . ?
Zn1 O3 2.0424(18) 4_465 ?
Zn1 O5 2.0502(19) . ?
Zn1 N1 2.1024(19) . ?
Zn1 N2 2.172(2) . ?
O1 C14 1.272(3) . ?
O2 C14 1.241(3) . ?
O3 C21 1.282(3) . ?
O3 Zn1 2.0425(18) 4_666 ?
O4 C21 1.235(3) . ?
N1 C2 1.338(3) . ?
N1 C6 1.348(3) . ?
N2 C11 1.332(3) . ?
N2 C7 1.339(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C12 1.500(4) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9300 . ?
O5 H5A 0.828(17) . ?
O5 H5B 0.843(17) . ?
C6 C7 1.483(4) . ?
C7 C8 1.390(3) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(4) . ?
C10 C13 1.508(4) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.530(3) . ?
C15 C20 1.518(4) . ?
C15 C16 1.534(4) . ?
C15 H15 0.9800 . ?
C16 C17 1.524(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.538(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.514(3) . ?
C18 C19 1.520(4) . ?
C18 H18 0.9800 . ?
C19 C20 1.525(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 99.85(8) . 4_465 ?
O1 Zn1 O5 90.26(8) . . ?
O3 Zn1 O5 95.36(10) 4_465 . ?
O1 Zn1 N1 121.20(8) . . ?
O3 Zn1 N1 136.61(8) 4_465 . ?
O5 Zn1 N1 97.68(8) . . ?
O1 Zn1 N2 85.48(8) . . ?
O3 Zn1 N2 94.83(8) 4_465 . ?
O5 Zn1 N2 169.49(9) . . ?
N1 Zn1 N2 76.49(8) . . ?
C14 O1 Zn1 126.46(16) . . ?
C21 O3 Zn1 103.38(16) . 4_666 ?
C2 N1 C6 119.2(2) . . ?
C2 N1 Zn1 123.25(16) . . ?
C6 N1 Zn1 116.40(16) . . ?
C11 N2 C7 119.6(2) . . ?
C11 N2 Zn1 124.99(17) . . ?
C7 N2 Zn1 115.18(17) . . ?
N1 C2 C3 123.4(2) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C12 120.5(3) . . ?
C4 C3 C12 122.9(3) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
Zn1 O5 H5A 142(2) . . ?
Zn1 O5 H5B 102(2) . . ?
H5A O5 H5B 113(3) . . ?
N1 C6 C5 120.9(2) . . ?
N1 C6 C7 115.8(2) . . ?
C5 C6 C7 123.3(2) . . ?
N2 C7 C8 120.7(2) . . ?
N2 C7 C6 115.1(2) . . ?
C8 C7 C6 124.2(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 116.2(3) . . ?
C11 C10 C13 120.6(3) . . ?
C9 C10 C13 123.2(3) . . ?
N2 C11 C10 123.8(3) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 O1 124.2(2) . . ?
O2 C14 C15 120.8(2) . . ?
O1 C14 C15 115.0(2) . . ?
C20 C15 C14 113.3(2) . . ?
C20 C15 C16 111.1(2) . . ?
C14 C15 C16 112.2(2) . . ?
C20 C15 H15 106.6 . . ?
C14 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C17 C16 C15 111.9(2) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 110.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C21 C18 C19 112.7(2) . . ?
C21 C18 C17 111.1(2) . . ?
C19 C18 C17 110.3(2) . . ?
C21 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
C18 C19 C20 111.4(2) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 112.0(2) . . ?
C15 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
O4 C21 O3 120.6(2) . . ?
O4 C21 C18 122.7(2) . . ?
O3 C21 C18 116.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 1.1(4) . . . . ?
Zn1 N1 C2 C3 -165.96(19) . . . . ?
N1 C2 C3 C4 -0.3(4) . . . . ?
N1 C2 C3 C12 178.4(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C12 C3 C4 C5 -179.5(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C2 N1 C6 C5 -0.7(3) . . . . ?
Zn1 N1 C6 C5 167.18(19) . . . . ?
C2 N1 C6 C7 -179.7(2) . . . . ?
Zn1 N1 C6 C7 -11.8(3) . . . . ?
C4 C5 C6 N1 -0.4(4) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
C11 N2 C7 C8 1.5(4) . . . . ?
Zn1 N2 C7 C8 176.32(19) . . . . ?
C11 N2 C7 C6 -178.0(2) . . . . ?
Zn1 N2 C7 C6 -3.3(3) . . . . ?
N1 C6 C7 N2 9.9(3) . . . . ?
C5 C6 C7 N2 -169.1(2) . . . . ?
N1 C6 C7 C8 -169.7(2) . . . . ?
C5 C6 C7 C8 11.4(4) . . . . ?
N2 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C9 178.1(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C8 C9 C10 C13 -179.7(3) . . . . ?
C7 N2 C11 C10 -0.8(4) . . . . ?
Zn1 N2 C11 C10 -175.1(2) . . . . ?
C9 C10 C11 N2 0.1(4) . . . . ?
C13 C10 C11 N2 179.8(3) . . . . ?
Zn1 O1 C14 O2 -36.0(4) . . . . ?
Zn1 O1 C14 C15 141.68(18) . . . . ?
O2 C14 C15 C20 -14.2(3) . . . . ?
O1 C14 C15 C20 168.1(2) . . . . ?
O2 C14 C15 C16 -141.0(2) . . . . ?
O1 C14 C15 C16 41.2(3) . . . . ?
C20 C15 C16 C17 -53.8(3) . . . . ?
C14 C15 C16 C17 74.3(3) . . . . ?
C15 C16 C17 C18 55.3(3) . . . . ?
C16 C17 C18 C21 177.8(2) . . . . ?
C16 C17 C18 C19 -56.5(3) . . . . ?
C21 C18 C19 C20 -178.6(2) . . . . ?
C17 C18 C19 C20 56.5(3) . . . . ?
C14 C15 C20 C19 -73.8(3) . . . . ?
C16 C15 C20 C19 53.6(3) . . . . ?
C18 C19 C20 C15 -55.8(3) . . . . ?
Zn1 O3 C21 O4 2.9(3) 4_666 . . . ?
Zn1 O3 C21 C18 -176.82(17) 4_666 . . . ?
C19 C18 C21 O4 -27.4(3) . . . . ?
C17 C18 C21 O4 97.1(3) . . . . ?
C19 C18 C21 O3 152.4(2) . . . . ?
C17 C18 C21 O3 -83.2(3) . . . . ?

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
C5 H5 O4 0.93 2.34 3.197(3) 153.5 2_656
O5 H5A O3 0.828(17) 1.830(18) 2.657(3) 176(4) 1_455
O5 H5B O2 0.843(17) 1.811(18) 2.618(3) 160(3) .

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.054


_exptl_crystal_preparation       Luminescent
