# 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 
# this file and to allow appropriate attribution of the data. 
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data_CMD_a
_database_code_depnum_ccdc_archive 'CCDC 1588901'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-02 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         'C22 H22 N3 O4'
_chemical_formula_sum            'C22 H23 N3 O4'
_chemical_formula_weight         393.43

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'

_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                   10.2228(5)
_cell_length_b                   10.0210(5)
_cell_length_c                   18.7682(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.874(2)
_cell_angle_gamma                90
_cell_volume                     1912.57(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4486
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.24

_exptl_crystal_description       BlOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23087
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.807
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4775
_reflns_number_gt                2422
_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 (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)+(0.0927P)²+0.3965P] 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         4775
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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
O1 O 0.86381(18) 0.9277(2) 0.55703(10) 0.0560(6) Uani 1 1 d . . . . .
O2 O 0.67129(15) 0.89191(16) 0.49563(8) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.27033(17) 0.77818(19) 0.35944(10) 0.0423(5) Uani 1 1 d . . . . .
O4 O 0.43338(15) 0.43124(16) 0.65080(8) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.4365 0.4870 0.6190 0.046 Uiso 1 1 calc R U . . .
N1 N 0.35341(19) 0.65305(19) 0.47699(9) 0.0293(5) Uani 1 1 d . . . . .
N2 N 0.35231(19) 0.56039(18) 0.53226(10) 0.0292(5) Uani 1 1 d . . . . .
N3 N 0.1590(2) 0.0949(3) 0.73282(12) 0.0593(8) Uani 1 1 d . . . . .
C1 C 0.7413(3) 1.2116(3) 0.35185(15) 0.0502(8) Uani 1 1 d . . . . .
H1A H 0.6719 1.2757 0.3534 0.075 Uiso 1 1 calc R U . . .
H1B H 0.7415 1.1781 0.3039 0.075 Uiso 1 1 calc R U . . .
H1C H 0.8242 1.2534 0.3664 0.075 Uiso 1 1 calc R U . . .
C2 C 0.7200(3) 1.0983(2) 0.40158(14) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.8080(3) 1.0684(3) 0.45702(14) 0.0435(7) Uani 1 1 d . . . . .
H3 H 0.8849 1.1184 0.4638 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7889(3) 0.9625(3) 0.50657(15) 0.0420(7) Uani 1 1 d . . . . .
C5 C 0.5814(2) 0.9180(2) 0.43833(12) 0.0297(6) Uani 1 1 d . . . . .
C6 C 0.6012(2) 1.0195(2) 0.39009(13) 0.0333(6) Uani 1 1 d . . . . .
C7 C 0.5060(3) 1.0351(3) 0.33172(14) 0.0416(7) Uani 1 1 d . . . . .
H7 H 0.5166 1.1021 0.2985 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3976(3) 0.9542(3) 0.32200(14) 0.0416(7) Uani 1 1 d . . . . .
H8 H 0.3367 0.9661 0.2822 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3782(2) 0.8546(2) 0.37139(13) 0.0348(6) Uani 1 1 d . . . . .
C10 C 0.4709(2) 0.8344(2) 0.43130(12) 0.0296(6) Uani 1 1 d . . . . .
C11 C 0.4546(2) 0.7307(2) 0.48300(12) 0.0291(6) Uani 1 1 d . . . . .
H11 H 0.5184 0.7196 0.5215 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2454(2) 0.4910(2) 0.52993(12) 0.0292(6) Uani 1 1 d . . . . .
H12 H 0.1801 0.5056 0.4925 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2236(2) 0.3929(2) 0.58247(11) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.3172(2) 0.3644(2) 0.64077(12) 0.0266(5) Uani 1 1 d . . . . .
C15 C 0.2953(2) 0.2677(2) 0.69019(12) 0.0302(6) Uani 1 1 d . . . . .
H15 H 0.3593 0.2514 0.7281 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1784(2) 0.1930(3) 0.68463(12) 0.0379(6) Uani 1 1 d . . . . .
C17 C 0.0825(2) 0.2220(3) 0.62666(12) 0.0386(7) Uani 1 1 d . . . . .
H17 H 0.0031 0.1760 0.6218 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1069(2) 0.3177(2) 0.57806(12) 0.0325(6) Uani 1 1 d . . . . .
H18 H 0.0432 0.3340 0.5401 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2565(3) 0.0667(3) 0.79340(13) 0.0472(7) Uani 1 1 d . . . . .
H19A H 0.3432 0.0677 0.7766 0.057 Uiso 1 1 calc R U . . .
H19B H 0.2413 -0.0226 0.8107 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2562(3) 0.1626(3) 0.85526(14) 0.0573(8) Uani 1 1 d . . . . .
H20A H 0.2783 0.2504 0.8399 0.086 Uiso 1 1 calc R U . . .
H20B H 0.3197 0.1343 0.8935 0.086 Uiso 1 1 calc R U . . .
H20C H 0.1704 0.1641 0.8718 0.086 Uiso 1 1 calc R U . . .
C21A C 0.0507(4) -0.0029(5) 0.7241(2) 0.0346(10) Uani 0.62 1 d . . P A 1
H21A H 0.0799 -0.0890 0.7431 0.042 Uiso 0.62 1 calc R U P A 1
H21B H 0.0192 -0.0133 0.6738 0.042 Uiso 0.62 1 calc R U P A 1
C21B C 0.0081(8) 0.0781(8) 0.7492(4) 0.0344(17) Uani 0.38 1 d . . P A 2
H21C H -0.0004 0.0852 0.8000 0.041 Uiso 0.38 1 calc R U P A 2
H21D H -0.0480 0.1442 0.7236 0.041 Uiso 0.38 1 calc R U P A 2
C22A C -0.0570(5) 0.0532(5) 0.7656(3) 0.0509(14) Uani 0.62 1 d . . P A 1
H22A H -0.0246 0.0617 0.8152 0.076 Uiso 0.62 1 calc R U P A 1
H22B H -0.1313 -0.0060 0.7610 0.076 Uiso 0.62 1 calc R U P A 1
H22C H -0.0833 0.1393 0.7467 0.076 Uiso 0.62 1 calc R U P A 1
C22B C -0.0239(8) -0.0591(8) 0.7221(5) 0.053(2) Uani 0.38 1 d . . P A 2
H22D H -0.0155 -0.0629 0.6717 0.079 Uiso 0.38 1 calc R U P A 2
H22E H -0.1125 -0.0810 0.7305 0.079 Uiso 0.38 1 calc R U P A 2
H22F H 0.0356 -0.1218 0.7468 0.079 Uiso 0.38 1 calc R U P A 2
H3O H 0.271(3) 0.725(3) 0.3934(14) 0.041(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
O1 C4 1.207(3) . ?
O2 C5 1.366(3) . ?
O2 C4 1.392(3) . ?
O3 C9 1.343(3) . ?
O3 H3O 0.83(3) . ?
O4 C14 1.360(3) . ?
O4 H4 0.8200 . ?
N1 C11 1.290(3) . ?
N1 N2 1.393(3) . ?
N2 C12 1.293(3) . ?
N3 C16 1.364(3) . ?
N3 C19 1.461(3) . ?
N3 C21A 1.474(5) . ?
N3 C21B 1.612(8) . ?
C1 C2 1.500(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.338(4) . ?
C2 C6 1.446(3) . ?
C3 C4 1.438(4) . ?
C3 H3 0.9300 . ?
C5 C6 1.390(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.397(4) . ?
C7 C8 1.370(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(3) . ?
C10 C11 1.443(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(3) . ?
C12 H12 0.9300 . ?
C13 C18 1.406(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.376(3) . ?
C15 C16 1.405(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.419(3) . ?
C17 C18 1.364(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.507(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21A C22A 1.520(6) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21B C22B 1.490(11) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?

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
C5 O2 C4 121.3(2) . . ?
C9 O3 H3O 107.1(18) . . ?
C14 O4 H4 109.5 . . ?
C11 N1 N2 113.87(19) . . ?
C12 N2 N1 113.9(2) . . ?
C16 N3 C19 121.4(2) . . ?
C16 N3 C21A 124.3(3) . . ?
C19 N3 C21A 113.8(2) . . ?
C16 N3 C21B 114.1(3) . . ?
C19 N3 C21B 115.0(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 118.8(2) . . ?
C3 C2 C1 121.6(2) . . ?
C6 C2 C1 119.6(2) . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
O1 C4 O2 116.0(2) . . ?
O1 C4 C3 127.1(3) . . ?
O2 C4 C3 116.9(2) . . ?
O2 C5 C6 121.4(2) . . ?
O2 C5 C10 115.5(2) . . ?
C6 C5 C10 123.1(2) . . ?
C5 C6 C7 117.1(2) . . ?
C5 C6 C2 118.6(2) . . ?
C7 C6 C2 124.2(2) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
O3 C9 C8 118.0(2) . . ?
O3 C9 C10 121.7(2) . . ?
C8 C9 C10 120.4(2) . . ?
C5 C10 C9 117.3(2) . . ?
C5 C10 C11 121.0(2) . . ?
C9 C10 C11 121.7(2) . . ?
N1 C11 C10 121.5(2) . . ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
N2 C12 C13 122.6(2) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C18 C13 C14 116.2(2) . . ?
C18 C13 C12 121.4(2) . . ?
C14 C13 C12 122.4(2) . . ?
O4 C14 C15 117.0(2) . . ?
O4 C14 C13 121.5(2) . . ?
C15 C14 C13 121.5(2) . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
N3 C16 C15 121.0(2) . . ?
N3 C16 C17 121.4(2) . . ?
C15 C16 C17 117.6(2) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 123.4(2) . . ?
C17 C18 H18 118.3 . . ?
C13 C18 H18 118.3 . . ?
N3 C19 C20 114.9(3) . . ?
N3 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21A C22A 105.8(4) . . ?
N3 C21A H21A 110.6 . . ?
C22A C21A H21A 110.6 . . ?
N3 C21A H21B 110.6 . . ?
C22A C21A H21B 110.6 . . ?
H21A C21A H21B 108.7 . . ?
C22B C21B N3 102.3(7) . . ?
C22B C21B H21C 111.3 . . ?
N3 C21B H21C 111.3 . . ?
C22B C21B H21D 111.3 . . ?
N3 C21B H21D 111.3 . . ?
H21C C21B H21D 109.2 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 N2 C12 173.88(19) . . . . ?
C6 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
C5 O2 C4 O1 -176.9(2) . . . . ?
C5 O2 C4 C3 3.2(3) . . . . ?
C2 C3 C4 O1 178.7(3) . . . . ?
C2 C3 C4 O2 -1.4(4) . . . . ?
C4 O2 C5 C6 -2.5(3) . . . . ?
C4 O2 C5 C10 176.3(2) . . . . ?
O2 C5 C6 C7 177.6(2) . . . . ?
C10 C5 C6 C7 -1.2(3) . . . . ?
O2 C5 C6 C2 0.0(3) . . . . ?
C10 C5 C6 C2 -178.8(2) . . . . ?
C3 C2 C6 C5 1.7(3) . . . . ?
C1 C2 C6 C5 -177.8(2) . . . . ?
C3 C2 C6 C7 -175.7(2) . . . . ?
C1 C2 C6 C7 4.8(4) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C2 C6 C7 C8 177.5(2) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 O3 179.9(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
O2 C5 C10 C9 -177.63(19) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
O2 C5 C10 C11 1.4(3) . . . . ?
C6 C5 C10 C11 -179.7(2) . . . . ?
O3 C9 C10 C5 178.9(2) . . . . ?
C8 C9 C10 C5 -0.1(3) . . . . ?
O3 C9 C10 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 -179.2(2) . . . . ?
N2 N1 C11 C10 -178.86(18) . . . . ?
C5 C10 C11 N1 -179.9(2) . . . . ?
C9 C10 C11 N1 -0.9(3) . . . . ?
N1 N2 C12 C13 -178.60(19) . . . . ?
N2 C12 C13 C18 -179.2(2) . . . . ?
N2 C12 C13 C14 -0.1(3) . . . . ?
C18 C13 C14 O4 -179.6(2) . . . . ?
C12 C13 C14 O4 1.2(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 C15 -178.8(2) . . . . ?
O4 C14 C15 C16 180.0(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C19 N3 C16 C15 2.2(4) . . . . ?
C21A N3 C16 C15 -169.0(3) . . . . ?
C21B N3 C16 C15 146.8(4) . . . . ?
C19 N3 C16 C17 -178.7(3) . . . . ?
C21A N3 C16 C17 10.1(5) . . . . ?
C21B N3 C16 C17 -34.1(5) . . . . ?
C14 C15 C16 N3 178.3(2) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
N3 C16 C17 C18 -177.8(2) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
C12 C13 C18 C17 179.3(2) . . . . ?
C16 N3 C19 C20 78.4(3) . . . . ?
C21A N3 C19 C20 -109.6(3) . . . . ?
C21B N3 C19 C20 -65.9(4) . . . . ?
C16 N3 C21A C22A -95.9(4) . . . . ?
C19 N3 C21A C22A 92.3(4) . . . . ?
C16 N3 C21B C22B 116.2(5) . . . . ?
C19 N3 C21B C22B -96.8(5) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_Abh1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1856059'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2019-01-02 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         'C11 H15 N2 O'
_chemical_formula_sum            'C11 H15 N2 O'
_chemical_formula_weight         191.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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                   6.8677(10)
_cell_length_b                   8.2475(12)
_cell_length_c                   9.6475(14)
_cell_angle_alpha                78.996(5)
_cell_angle_beta                 69.498(4)
_cell_angle_gamma                83.187(4)
_cell_volume                     501.63(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3082
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.37

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             206
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7764
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2497
_reflns_number_gt                1962
_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 (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)+(0.0958P)²+0.1769P] 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         2497
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
O1 O 0.60291(17) 0.26046(14) 0.11848(14) 0.0196(3) Uani 1 1 d . . . . .
H1 H 0.6743 0.1819 0.0823 0.029 Uiso 1 1 calc R U . . .
N1 N 0.9384(2) 0.06710(15) 0.02994(15) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.6348(2) 0.71405(16) 0.34860(16) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.9482(2) 0.54170(19) 0.25004(18) 0.0148(3) Uani 1 1 d . . . . .
H5 H 1.0257 0.6055 0.2790 0.018 Uiso 1 1 calc R U . . .
C2 C 0.7195(2) 0.34890(19) 0.16176(18) 0.0145(3) Uani 1 1 d . . . . .
C4 C 0.7330(2) 0.58273(18) 0.27738(17) 0.0135(3) Uani 1 1 d . . . . .
C7 C 0.9333(2) 0.30594(18) 0.13698(17) 0.0140(3) Uani 1 1 d . . . . .
C10 C 0.7530(2) 0.83689(18) 0.37045(18) 0.0153(3) Uani 1 1 d . . . . .
H10A H 0.6776 0.9438 0.3654 0.018 Uiso 1 1 calc R U . . .
H10B H 0.8856 0.8454 0.2894 0.018 Uiso 1 1 calc R U . . .
C6 C 1.0429(2) 0.40782(19) 0.18090(17) 0.0149(3) Uani 1 1 d . . . . .
H6 H 1.1847 0.3842 0.1627 0.018 Uiso 1 1 calc R U . . .
C1 C 1.0373(2) 0.16493(18) 0.06818(17) 0.0150(3) Uani 1 1 d . . . . .
H1A H 1.1792 0.1437 0.0508 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6222(2) 0.48370(18) 0.23037(18) 0.0147(4) Uani 1 1 d . . . . .
H3 H 0.4814 0.5093 0.2457 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4119(2) 0.75261(19) 0.38351(18) 0.0168(4) Uani 1 1 d . . . . .
H8A H 0.3613 0.8116 0.4684 0.020 Uiso 1 1 calc R U . . .
H8B H 0.3410 0.6502 0.4122 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7926(3) 0.7961(2) 0.51930(19) 0.0203(4) Uani 1 1 d . . . . .
H11A H 0.6620 0.7911 0.6002 0.031 Uiso 1 1 calc R U . . .
H11B H 0.8719 0.8803 0.5269 0.031 Uiso 1 1 calc R U . . .
H11C H 0.8690 0.6911 0.5246 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3586(3) 0.8572(2) 0.2518(2) 0.0207(4) Uani 1 1 d . . . . .
H9A H 0.4298 0.9581 0.2220 0.031 Uiso 1 1 calc R U . . .
H9B H 0.2110 0.8825 0.2812 0.031 Uiso 1 1 calc R U . . .
H9C H 0.4013 0.7968 0.1692 0.031 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
O1 C2 1.3552(18) . ?
O1 H1 0.8200 . ?
N1 C1 1.291(2) . ?
N1 N1 1.398(2) 2_755 ?
N2 C4 1.3734(19) . ?
N2 C8 1.4568(19) . ?
N2 C10 1.4581(19) . ?
C5 C6 1.376(2) . ?
C5 C4 1.418(2) . ?
C5 H5 0.9300 . ?
C2 C3 1.384(2) . ?
C2 C7 1.415(2) . ?
C4 C3 1.408(2) . ?
C7 C6 1.401(2) . ?
C7 C1 1.438(2) . ?
C10 C11 1.522(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6 0.9300 . ?
C1 H1A 0.9300 . ?
C3 H3 0.9300 . ?
C8 C9 1.525(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
C2 O1 H1 109.5 . . ?
C1 N1 N1 114.04(16) . 2_755 ?
C4 N2 C8 121.63(13) . . ?
C4 N2 C10 121.28(13) . . ?
C8 N2 C10 116.33(12) . . ?
C6 C5 C4 120.31(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O1 C2 C3 117.60(13) . . ?
O1 C2 C7 121.33(14) . . ?
C3 C2 C7 121.08(14) . . ?
N2 C4 C3 120.88(14) . . ?
N2 C4 C5 121.19(14) . . ?
C3 C4 C5 117.93(13) . . ?
C6 C7 C2 117.31(14) . . ?
C6 C7 C1 120.50(14) . . ?
C2 C7 C1 122.19(15) . . ?
N2 C10 C11 113.23(13) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C5 C6 C7 122.29(14) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
N1 C1 C7 121.59(14) . . ?
N1 C1 H1A 119.2 . . ?
C7 C1 H1A 119.2 . . ?
C2 C3 C4 121.05(14) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N2 C8 C9 112.58(13) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C4 C3 2.4(2) . . . . ?
C10 N2 C4 C3 -167.36(13) . . . . ?
C8 N2 C4 C5 -177.08(14) . . . . ?
C10 N2 C4 C5 13.2(2) . . . . ?
C6 C5 C4 N2 178.83(14) . . . . ?
C6 C5 C4 C3 -0.6(2) . . . . ?
O1 C2 C7 C6 177.88(13) . . . . ?
C3 C2 C7 C6 -1.7(2) . . . . ?
O1 C2 C7 C1 -1.5(2) . . . . ?
C3 C2 C7 C1 178.96(14) . . . . ?
C4 N2 C10 C11 -91.80(18) . . . . ?
C8 N2 C10 C11 97.96(16) . . . . ?
C4 C5 C6 C7 -1.0(2) . . . . ?
C2 C7 C6 C5 2.1(2) . . . . ?
C1 C7 C6 C5 -178.54(14) . . . . ?
N1 N1 C1 C7 -177.62(15) 2_755 . . . ?
C6 C7 C1 N1 178.38(14) . . . . ?
C2 C7 C1 N1 -2.3(3) . . . . ?
O1 C2 C3 C4 -179.43(13) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
N2 C4 C3 C2 -178.45(14) . . . . ?
C5 C4 C3 C2 1.0(2) . . . . ?
C4 N2 C8 C9 -84.16(18) . . . . ?
C10 N2 C8 C9 86.03(17) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_19jand
_database_code_depnum_ccdc_archive 'CCDC 1836451'

_audit_update_record             
;
2018-11-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H60 N6 O18 S4 Zn2'
_chemical_formula_weight         1328.05

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'
S S 0.1246 0.1234 '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/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                   18.1235(8)
_cell_length_b                   16.7124(7)
_cell_length_c                   20.6274(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.8000(10)
_cell_angle_gamma                90
_cell_volume                     6092.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      26.477
_cell_measurement_theta_max      2.363

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91447
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         28.477
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15293
_reflns_number_gt                9503
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  publCIF
_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)+(0.0678P)²+7.8094P] 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         15293
_refine_ls_number_parameters     823
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.22604(2) 0.37120(3) 0.26526(2) 0.01360(12) Uani 1 1 d . . . . .
Zn2 Zn 0.29745(2) 0.59311(2) 0.28416(2) 0.01241(11) Uani 1 1 d . . . . .
S1 S -0.05176(6) 0.49316(6) 0.09544(6) 0.0298(3) Uani 1 1 d . . . . .
S2A S 0.68620(8) 0.48071(8) 0.05372(7) 0.0325(3) Uani 0.93 1 d . . P A 1
S2B S 0.7370(9) 0.5099(9) 0.0832(8) 0.021(3) Uiso 0.07 1 d . . P A 2
S3A S 0.4671(2) 0.5665(2) 0.1033(2) 0.0280(7) Uani 0.64 1 d . . P B 1
S3B S 0.4471(4) 0.5876(4) 0.1113(4) 0.0304(13) Uani 0.36 1 d . . P B 2
S4A S 0.234759 0.308230 0.522780 0.0289(5) Uani 0.75 1 d . . P C 1
S4B S 0.2293(4) 0.3330(3) 0.4963(3) 0.0368(15) Uani 0.25 1 d . . P D 2
O1 O 0.64248(16) 0.43270(17) 0.25394(15) 0.0247(7) Uani 1 1 d . . . . .
O1W O 0.17715(14) 0.31734(15) 0.17627(13) 0.0153(6) Uani 1 1 d . . . . .
O2 O 0.53735(14) 0.38193(15) 0.27251(13) 0.0150(6) Uani 1 1 d . . . . .
O2W O 0.30539(15) 0.67425(15) 0.20647(13) 0.0160(6) Uani 1 1 d . . . . .
O3 O 0.30218(15) 0.28470(15) 0.30545(13) 0.0159(6) Uani 1 1 d . . . . .
O4 O 0.25436(15) 0.67885(15) 0.33485(13) 0.0154(6) Uani 1 1 d . . . . .
O5 O -0.01144(15) 0.63248(15) 0.28063(13) 0.0168(6) Uani 1 1 d . . . . .
O6 O -0.13257(16) 0.60256(18) 0.25535(15) 0.0282(7) Uani 1 1 d . . . . .
O7 O 0.48966(17) 0.27504(17) 0.53158(14) 0.0259(7) Uani 1 1 d . . . . .
O8 O 0.47092(14) 0.38079(15) 0.46692(13) 0.0150(6) Uani 1 1 d . . . . .
O9 O 0.41072(14) 0.60037(15) 0.31849(13) 0.0153(6) Uani 1 1 d . . . . .
O10 O 0.13782(15) 0.32730(15) 0.30028(13) 0.0174(6) Uani 1 1 d . . . . .
O11 O 0.07656(15) 0.54632(15) 0.42622(13) 0.0169(6) Uani 1 1 d . . . . .
O12 O 0.05408(18) 0.64711(17) 0.48816(15) 0.0280(7) Uani 1 1 d . . . . .
O13 O 0.03204(17) 0.5040(2) 0.10478(16) 0.0365(8) Uani 1 1 d . . . . .
O14 O 0.7393(2) 0.4117(2) 0.0633(2) 0.0515(10) Uani 1 1 d . . . . .
O15 O 0.40533(17) 0.50996(18) 0.11458(15) 0.0312(8) Uani 1 1 d . . . . .
C51B C 0.5134(8) 0.5598(9) 0.0647(7) 0.035(3) Uani 0.35 1 d . . P B 2
H51A H 0.541904 0.514522 0.085208 0.052 Uiso 0.35 1 calc R U P B 2
H51B H 0.547164 0.603742 0.063205 0.052 Uiso 0.35 1 calc R U P B 2
H51C H 0.487421 0.546096 0.020357 0.052 Uiso 0.35 1 calc R U P B 2
O16A O 0.2442(3) 0.3963(3) 0.5123(2) 0.0437(13) Uani 0.75 1 d . . P C 1
N1 N 0.31751(18) 0.42335(17) 0.23197(15) 0.0117(7) Uani 1 1 d . . . . .
N2 N 0.30260(18) 0.49899(17) 0.20057(16) 0.0128(7) Uani 1 1 d . . . . .
N3 N 0.17359(19) 0.49436(19) 0.20072(17) 0.0136(7) Uani 1 1 d . . . . .
N4 N 0.18189(18) 0.56388(18) 0.24143(15) 0.0130(7) Uani 1 1 d . . . . .
N5 N 0.30210(17) 0.49819(18) 0.35450(15) 0.0119(7) Uani 1 1 d . . . . .
N6 N 0.23620(17) 0.45014(18) 0.34616(16) 0.0127(7) Uani 1 1 d . . . . .
C1 C 0.6145(2) 0.3817(2) 0.2829(2) 0.0175(9) Uani 1 1 d . . . . .
C2 C 0.6541(2) 0.3202(2) 0.3261(2) 0.0196(9) Uani 1 1 d . . . . .
H2 H 0.706606 0.318615 0.334323 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6176(2) 0.2650(2) 0.3549(2) 0.0164(9) Uani 1 1 d . . . . .
C4 C 0.6610(2) 0.2013(2) 0.3984(2) 0.0229(10) Uani 1 1 d . . . . .
H4A H 0.714225 0.209322 0.402154 0.034 Uiso 1 1 calc R U . . .
H4B H 0.646706 0.149707 0.379186 0.034 Uiso 1 1 calc R U . . .
H4C H 0.649855 0.203968 0.441734 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5366(2) 0.2677(2) 0.34288(19) 0.0139(8) Uani 1 1 d . . . . .
C6 C 0.4916(2) 0.2143(2) 0.37080(19) 0.0146(8) Uani 1 1 d . . . . .
H6 H 0.515138 0.173848 0.398874 0.017 Uiso 1 1 calc R U . . .
C7 C 0.4155(2) 0.2203(2) 0.35789(19) 0.0152(8) Uani 1 1 d . . . . .
H7 H 0.388217 0.183676 0.377171 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3757(2) 0.2810(2) 0.31568(19) 0.0126(8) Uani 1 1 d . . . . .
C9 C 0.4191(2) 0.3359(2) 0.28745(19) 0.0122(8) Uani 1 1 d . . . . .
C10 C 0.4980(2) 0.3271(2) 0.30165(19) 0.0135(8) Uani 1 1 d . . . . .
C11 C 0.3879(2) 0.4037(2) 0.24669(18) 0.0133(8) Uani 1 1 d . . . . .
H11 H 0.421418 0.435533 0.229869 0.016 Uiso 1 1 calc R U . . .
C12 C 0.2271(2) 0.4994(2) 0.15748(19) 0.0140(8) Uani 1 1 d . . . . .
H12A H 0.220812 0.454202 0.127294 0.017 Uiso 1 1 calc R U . . .
H12B H 0.218999 0.548282 0.131464 0.017 Uiso 1 1 calc R U . . .
C13 C 0.1223(2) 0.5891(2) 0.25812(18) 0.0134(8) Uani 1 1 d . . . . .
H13 H 0.076810 0.563554 0.239882 0.016 Uiso 1 1 calc R U . . .
C14 C 0.1206(2) 0.6548(2) 0.30351(19) 0.0138(8) Uani 1 1 d . . . . .
C15 C 0.1856(2) 0.6963(2) 0.33876(19) 0.0148(8) Uani 1 1 d . . . . .
C16 C 0.1737(2) 0.7605(2) 0.38040(19) 0.0172(9) Uani 1 1 d . . . . .
H16 H 0.215355 0.788271 0.404451 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1029(2) 0.7827(2) 0.38617(19) 0.0182(9) Uani 1 1 d . . . . .
H17 H 0.097695 0.826180 0.412975 0.022 Uiso 1 1 calc R U . . .
C18 C 0.0377(2) 0.7419(2) 0.35280(19) 0.0159(9) Uani 1 1 d . . . . .
C19 C 0.0488(2) 0.6778(2) 0.31346(18) 0.0136(8) Uani 1 1 d . . . . .
C20 C -0.0380(2) 0.7602(2) 0.3589(2) 0.0198(9) Uani 1 1 d . . . . .
C21 C -0.0511(3) 0.8297(3) 0.4013(2) 0.0318(11) Uani 1 1 d . . . . .
H21A H -0.103927 0.832956 0.401474 0.048 Uiso 1 1 calc R U . . .
H21B H -0.035396 0.878277 0.383508 0.048 Uiso 1 1 calc R U . . .
H21C H -0.022346 0.822077 0.445861 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0959(2) 0.7145(2) 0.3262(2) 0.0228(10) Uani 1 1 d . . . . .
H22 H -0.144757 0.726891 0.329979 0.027 Uiso 1 1 calc R U . . .
C23 C -0.0848(2) 0.6477(3) 0.2859(2) 0.0215(9) Uani 1 1 d . . . . .
C24 C 0.5199(2) 0.3285(2) 0.5068(2) 0.0195(9) Uani 1 1 d . . . . .
C25 C 0.5989(2) 0.3431(2) 0.5137(2) 0.0205(9) Uani 1 1 d . . . . .
H25 H 0.633258 0.309996 0.541578 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6256(2) 0.4033(2) 0.4812(2) 0.0188(9) Uani 1 1 d . . . . .
C27 C 0.7083(2) 0.4139(3) 0.4866(2) 0.0246(10) Uani 1 1 d . . . . .
H27A H 0.735878 0.381893 0.522520 0.037 Uiso 1 1 calc R U . . .
H27B H 0.721460 0.469212 0.494849 0.037 Uiso 1 1 calc R U . . .
H27C H 0.721001 0.397494 0.445775 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5720(2) 0.4563(2) 0.43937(19) 0.0145(8) Uani 1 1 d . . . . .
C29 C 0.5917(2) 0.5214(2) 0.4038(2) 0.0178(9) Uani 1 1 d . . . . .
H29 H 0.642633 0.533098 0.407301 0.021 Uiso 1 1 calc R U . . .
C30 C 0.5382(2) 0.5683(2) 0.3642(2) 0.0175(9) Uani 1 1 d . . . . .
H30 H 0.553744 0.610149 0.340729 0.021 Uiso 1 1 calc R U . . .
C31 C 0.4591(2) 0.5549(2) 0.35791(19) 0.0145(8) Uani 1 1 d . . . . .
C32 C 0.4379(2) 0.4898(2) 0.39469(19) 0.0120(8) Uani 1 1 d . . . . .
C33 C 0.4959(2) 0.4431(2) 0.43393(18) 0.0128(8) Uani 1 1 d . . . . .
C34 C 0.3615(2) 0.4633(2) 0.38855(18) 0.0121(8) Uani 1 1 d . . . . .
H34 H 0.354106 0.416838 0.411140 0.014 Uiso 1 1 calc R U . . .
C35 C 0.1831(2) 0.4762(2) 0.37204(18) 0.0127(8) Uani 1 1 d . . . . .
H35 H 0.192766 0.521540 0.398738 0.015 Uiso 1 1 calc R U . . .
C36 C 0.1096(2) 0.4403(2) 0.36275(19) 0.0133(8) Uani 1 1 d . . . . .
C37 C 0.0900(2) 0.3678(2) 0.32595(19) 0.0145(8) Uani 1 1 d . . . . .
C38 C 0.0147(2) 0.3392(2) 0.3183(2) 0.0193(9) Uani 1 1 d . . . . .
H38 H 0.000979 0.291314 0.295940 0.023 Uiso 1 1 calc R U . . .
C39 C -0.0378(2) 0.3804(2) 0.3430(2) 0.0220(10) Uani 1 1 d . . . . .
H39 H -0.086741 0.360287 0.336235 0.026 Uiso 1 1 calc R U . . .
C40 C -0.0203(2) 0.4523(2) 0.3786(2) 0.0178(9) Uani 1 1 d . . . . .
C41 C 0.0537(2) 0.4787(2) 0.3891(2) 0.0157(8) Uani 1 1 d . . . . .
C42 C -0.0744(2) 0.4988(2) 0.4047(2) 0.0250(10) Uani 1 1 d . . . . .
C43 C -0.1551(3) 0.4724(3) 0.3921(3) 0.0389(13) Uani 1 1 d . . . . .
H43A H -0.183477 0.509191 0.412785 0.058 Uiso 1 1 calc R U . . .
H43B H -0.157713 0.419892 0.410447 0.058 Uiso 1 1 calc R U . . .
H43C H -0.175951 0.471022 0.345126 0.058 Uiso 1 1 calc R U . . .
C44 C -0.0504(3) 0.5649(3) 0.4401(2) 0.0261(11) Uani 1 1 d . . . . .
H44 H -0.085490 0.595324 0.456120 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0268(2) 0.5908(2) 0.4544(2) 0.0208(9) Uani 1 1 d . . . . .
C46 C -0.0786(3) 0.4163(3) 0.0354(3) 0.0409(13) Uani 1 1 d . . . . .
H46A H -0.071392 0.434532 -0.006902 0.061 Uiso 1 1 calc R U . . .
H46B H -0.130873 0.403084 0.031813 0.061 Uiso 1 1 calc R U . . .
H46C H -0.047959 0.369768 0.048840 0.061 Uiso 1 1 calc R U . . .
C47 C -0.0655(3) 0.4407(3) 0.1667(3) 0.0424(13) Uani 1 1 d . . . . .
H47A H -0.033796 0.394084 0.173547 0.064 Uiso 1 1 calc R U . . .
H47B H -0.117524 0.424851 0.160161 0.064 Uiso 1 1 calc R U . . .
H47C H -0.052565 0.474908 0.204955 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7051(4) 0.5317(4) 0.1304(3) 0.0606(18) Uani 1 1 d . . . . .
H48A H 0.676617 0.580551 0.126025 0.091 Uiso 1 1 calc R U . A 1
H48B H 0.758143 0.543628 0.143318 0.091 Uiso 1 1 calc R U . A 1
H48C H 0.690841 0.498563 0.163650 0.091 Uiso 1 1 calc R U . A 1
C49 C 0.7246(3) 0.5547(3) 0.0082(2) 0.0331(12) Uani 1 1 d . . . . .
H49A H 0.694826 0.602242 0.007895 0.050 Uiso 1 1 calc R U . A 2
H49B H 0.698932 0.518670 -0.025641 0.050 Uiso 1 1 calc R U . A 2
H49C H 0.772969 0.568546 -0.000308 0.050 Uiso 1 1 calc R U . A 2
C50 C 0.5124(3) 0.5970(3) 0.1872(2) 0.0377(12) Uani 1 1 d . . . . .
H50A H 0.474437 0.610366 0.211229 0.056 Uiso 1 1 calc R U . B 1
H50B H 0.543833 0.642792 0.185360 0.056 Uiso 1 1 calc R U . B 1
H50C H 0.542933 0.553830 0.209273 0.056 Uiso 1 1 calc R U . B 1
C51A C 0.4210(4) 0.6597(4) 0.0790(3) 0.0320(17) Uani 0.65 1 d . . P B 1
H51D H 0.389786 0.654857 0.035072 0.048 Uiso 0.65 1 calc R U P B 1
H51E H 0.458294 0.700568 0.079376 0.048 Uiso 0.65 1 calc R U P B 1
H51F H 0.390122 0.673701 0.109587 0.048 Uiso 0.65 1 calc R U P B 1
C52A C 0.3088(5) 0.2811(4) 0.5894(3) 0.050(2) Uani 0.75 1 d . . P C 1
H52A H 0.356314 0.294585 0.578959 0.075 Uiso 0.75 1 calc R U P C 1
H52B H 0.306864 0.224549 0.596921 0.075 Uiso 0.75 1 calc R U P C 1
H52C H 0.303591 0.309362 0.628630 0.075 Uiso 0.75 1 calc R U P C 1
C52B C 0.1495(9) 0.2632(9) 0.4714(8) 0.019(4) Uani 0.25 1 d . U P D 2
H52D H 0.160458 0.214353 0.496102 0.028 Uiso 0.25 1 calc R U P D 2
H52E H 0.141761 0.252081 0.424750 0.028 Uiso 0.25 1 calc R U P D 2
H52F H 0.104542 0.286933 0.480447 0.028 Uiso 0.25 1 calc R U P D 2
C53A C 0.2712(5) 0.2585(4) 0.4606(4) 0.039(2) Uani 0.75 1 d . . P C 1
H53A H 0.244825 0.276622 0.417491 0.059 Uiso 0.75 1 calc R U P C 1
H53B H 0.264245 0.201823 0.464008 0.059 Uiso 0.75 1 calc R U P C 1
H53C H 0.324122 0.270116 0.466576 0.059 Uiso 0.75 1 calc R U P C 1
C53B C 0.3065(13) 0.2715(14) 0.4907(13) 0.039(6) Uani 0.25 1 d . . P D 2
H53D H 0.351819 0.292663 0.518622 0.059 Uiso 0.25 1 calc R U P D 2
H53E H 0.311949 0.270047 0.445491 0.059 Uiso 0.25 1 calc R U P D 2
H53F H 0.297784 0.218373 0.504989 0.059 Uiso 0.25 1 calc R U P D 2
H2WA H 0.333500 0.715900 0.206699 0.059 Uiso 1 1 d . U . . .
H2WB H 0.257160 0.690941 0.193501 0.059 Uiso 1 1 d . U . . .
H1WA H 0.200789 0.273780 0.172729 0.059 Uiso 1 1 d . U . . .
H1WB H 0.130980 0.300900 0.164261 0.059 Uiso 1 1 d . U . . .
O16B O 0.2287(8) 0.3446(10) 0.5653(7) 0.055(5) Uani 0.25 1 d . . P D 2
H3N H 0.129(2) 0.492(2) 0.176(2) 0.012(11) Uiso 1 1 d . . . . .
H2N H 0.335429 0.510530 0.178890 0.018(12) 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 O10 2.032(3) . ?
Zn1 O3 2.043(3) . ?
Zn1 O1W 2.060(3) . ?
Zn1 N6 2.103(3) . ?
Zn1 N1 2.118(3) . ?
Zn1 N3 2.520(3) . ?
Zn2 O9 2.022(3) . ?
Zn2 O4 2.029(3) . ?
Zn2 O2W 2.128(3) . ?
Zn2 N5 2.139(3) . ?
Zn2 N4 2.141(3) . ?
Zn2 N2 2.351(3) . ?
S1 O13 1.499(3) . ?
S1 C47 1.776(5) . ?
S1 C46 1.776(5) . ?
S2A O14 1.487(4) . ?
S2A C48 1.762(6) . ?
S2A C49 1.784(4) . ?
S2B C48 1.289(16) . ?
S2B C49 1.689(16) . ?
S2B O14 1.694(16) . ?
S3A O15 1.522(5) . ?
S3A C51A 1.786(8) . ?
S3A C50 1.815(6) . ?
S3B O15 1.511(8) . ?
S3B C50 1.747(9) . ?
S3B C51B 1.760(13) . ?
S4A O16A 1.503(4) . ?
S4A C52A 1.753(7) . ?
S4A C53A 1.774(7) . ?
S4B O16B 1.440(15) . ?
S4B C53B 1.76(2) . ?
S4B C52B 1.840(16) . ?
O1 C1 1.215(5) . ?
O1W H1WA 0.856(2) . ?
O1W H1WB 0.863(3) . ?
O2 C1 1.367(5) . ?
O2 C10 1.378(4) . ?
O2W H2WA 0.862(2) . ?
O2W H2WB 0.900(3) . ?
O3 C8 1.304(4) . ?
O4 C15 1.299(5) . ?
O5 C19 1.378(5) . ?
O5 C23 1.382(5) . ?
O6 C23 1.214(5) . ?
O7 C24 1.219(5) . ?
O8 C33 1.374(4) . ?
O8 C24 1.380(5) . ?
O9 C31 1.300(4) . ?
O10 C37 1.301(4) . ?
O11 C41 1.376(5) . ?
O11 C45 1.392(5) . ?
O12 C45 1.210(5) . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
N1 C11 1.287(5) . ?
N1 N2 1.419(4) . ?
N2 C12 1.457(5) . ?
N2 H2N 0.842(3) . ?
N3 N4 1.422(4) . ?
N3 C12 1.458(5) . ?
N3 H3N 0.84(4) . ?
N4 C13 1.276(5) . ?
N5 C34 1.287(5) . ?
N5 N6 1.418(4) . ?
N6 C35 1.275(5) . ?
C1 C2 1.442(6) . ?
C2 C3 1.347(6) . ?
C2 H2 0.9300 . ?
C3 C5 1.435(5) . ?
C3 C4 1.498(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.391(5) . ?
C5 C6 1.415(5) . ?
C6 C7 1.348(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.424(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(5) . ?
C9 C10 1.403(5) . ?
C9 C11 1.449(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.448(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.414(5) . ?
C14 C15 1.420(5) . ?
C15 C16 1.421(5) . ?
C16 C17 1.366(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 C20 1.437(6) . ?
C20 C22 1.351(6) . ?
C20 C21 1.503(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.432(6) . ?
C22 H22 0.9300 . ?
C24 C25 1.427(6) . ?
C25 C26 1.358(6) . ?
C25 H25 0.9300 . ?
C26 C28 1.450(5) . ?
C26 C27 1.489(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.378(5) . ?
C28 C29 1.402(6) . ?
C29 C30 1.368(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.427(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.428(5) . ?
C32 C33 1.411(5) . ?
C32 C34 1.433(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.435(5) . ?
C35 H35 0.9300 . ?
C36 C41 1.406(5) . ?
C36 C37 1.433(5) . ?
C37 C38 1.421(5) . ?
C38 C39 1.361(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.408(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(5) . ?
C40 C42 1.446(6) . ?
C42 C44 1.344(6) . ?
C42 C43 1.494(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.430(6) . ?
C44 H44 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?

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
O10 Zn1 O3 96.56(11) . . ?
O10 Zn1 O1W 86.68(11) . . ?
O3 Zn1 O1W 99.84(10) . . ?
O10 Zn1 N6 83.22(11) . . ?
O3 Zn1 N6 100.92(11) . . ?
O1W Zn1 N6 157.80(11) . . ?
O10 Zn1 N1 176.56(11) . . ?
O3 Zn1 N1 85.18(11) . . ?
O1W Zn1 N1 95.96(11) . . ?
N6 Zn1 N1 93.55(12) . . ?
O10 Zn1 N3 104.38(11) . . ?
O3 Zn1 N3 159.06(11) . . ?
O1W Zn1 N3 81.30(10) . . ?
N6 Zn1 N3 82.14(11) . . ?
N1 Zn1 N3 73.94(11) . . ?
O9 Zn2 O4 104.71(11) . . ?
O9 Zn2 O2W 89.58(10) . . ?
O4 Zn2 O2W 92.06(10) . . ?
O9 Zn2 N5 85.56(11) . . ?
O4 Zn2 N5 97.82(11) . . ?
O2W Zn2 N5 169.82(11) . . ?
O9 Zn2 N4 169.35(11) . . ?
O4 Zn2 N4 85.43(11) . . ?
O2W Zn2 N4 93.36(11) . . ?
N5 Zn2 N4 89.88(12) . . ?
O9 Zn2 N2 95.44(11) . . ?
O4 Zn2 N2 158.85(11) . . ?
O2W Zn2 N2 81.59(10) . . ?
N5 Zn2 N2 89.96(11) . . ?
N4 Zn2 N2 74.91(11) . . ?
O13 S1 C47 106.1(2) . . ?
O13 S1 C46 106.9(2) . . ?
C47 S1 C46 98.8(2) . . ?
O14 S2A C48 105.3(3) . . ?
O14 S2A C49 106.9(2) . . ?
C48 S2A C49 96.7(3) . . ?
C48 S2B C49 125.2(11) . . ?
C48 S2B O14 119.7(11) . . ?
C49 S2B O14 102.2(9) . . ?
O15 S3A C51A 105.6(3) . . ?
O15 S3A C50 102.8(3) . . ?
C51A S3A C50 96.2(3) . . ?
O15 S3B C50 106.5(5) . . ?
O15 S3B C51B 101.9(6) . . ?
C50 S3B C51B 95.9(6) . . ?
O16A S4A C52A 105.9(3) . . ?
O16A S4A C53A 106.4(3) . . ?
C52A S4A C53A 95.9(4) . . ?
O16B S4B C53B 108.9(11) . . ?
O16B S4B C52B 100.5(9) . . ?
C53B S4B C52B 101.5(10) . . ?
Zn1 O1W H1WA 108.8(2) . . ?
Zn1 O1W H1WB 126.4(2) . . ?
H1WA O1W H1WB 100.2(3) . . ?
C1 O2 C10 122.7(3) . . ?
Zn2 O2W H2WA 130.5(2) . . ?
Zn2 O2W H2WB 101.43(19) . . ?
H2WA O2W H2WB 106.6(3) . . ?
C8 O3 Zn1 132.4(2) . . ?
C15 O4 Zn2 132.4(2) . . ?
C19 O5 C23 122.2(3) . . ?
C33 O8 C24 122.4(3) . . ?
C31 O9 Zn2 132.5(2) . . ?
C37 O10 Zn1 127.2(2) . . ?
C41 O11 C45 121.9(3) . . ?
S3B C51B H51A 109.5 . . ?
S3B C51B H51B 109.5 . . ?
H51A C51B H51B 109.5 . . ?
S3B C51B H51C 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C11 N1 N2 114.4(3) . . ?
C11 N1 Zn1 128.7(3) . . ?
N2 N1 Zn1 115.5(2) . . ?
N1 N2 C12 109.9(3) . . ?
N1 N2 Zn2 107.2(2) . . ?
C12 N2 Zn2 105.0(2) . . ?
N1 N2 H2N 111.2(3) . . ?
C12 N2 H2N 110.7(3) . . ?
Zn2 N2 H2N 112.6(2) . . ?
N4 N3 C12 108.4(3) . . ?
N4 N3 Zn1 112.2(2) . . ?
C12 N3 Zn1 98.4(2) . . ?
N4 N3 H3N 110(3) . . ?
C12 N3 H3N 108(3) . . ?
Zn1 N3 H3N 118(3) . . ?
C13 N4 N3 116.4(3) . . ?
C13 N4 Zn2 128.6(3) . . ?
N3 N4 Zn2 113.3(2) . . ?
C34 N5 N6 112.9(3) . . ?
C34 N5 Zn2 127.5(3) . . ?
N6 N5 Zn2 115.6(2) . . ?
C35 N6 N5 116.7(3) . . ?
C35 N6 Zn1 127.2(3) . . ?
N5 N6 Zn1 112.0(2) . . ?
O1 C1 O2 116.4(4) . . ?
O1 C1 C2 126.8(4) . . ?
O2 C1 C2 116.8(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C5 119.0(4) . . ?
C2 C3 C4 120.5(4) . . ?
C5 C3 C4 120.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 116.2(3) . . ?
C10 C5 C3 119.0(4) . . ?
C6 C5 C3 124.7(4) . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
O3 C8 C9 122.9(3) . . ?
O3 C8 C7 119.6(3) . . ?
C9 C8 C7 117.4(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C11 116.8(3) . . ?
C8 C9 C11 124.4(3) . . ?
O2 C10 C5 120.2(3) . . ?
O2 C10 C9 116.2(3) . . ?
C5 C10 C9 123.6(4) . . ?
N1 C11 C9 125.1(4) . . ?
N1 C11 H11 117.5 . . ?
C9 C11 H11 117.5 . . ?
N2 C12 N3 106.8(3) . . ?
N2 C12 H12A 110.4 . . ?
N3 C12 H12A 110.4 . . ?
N2 C12 H12B 110.4 . . ?
N3 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N4 C13 C14 124.4(4) . . ?
N4 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C19 C14 C15 118.5(3) . . ?
C19 C14 C13 116.9(3) . . ?
C15 C14 C13 124.6(3) . . ?
O4 C15 C14 123.8(3) . . ?
O4 C15 C16 118.9(4) . . ?
C14 C15 C16 117.3(4) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 C20 118.8(4) . . ?
C17 C18 C20 124.7(4) . . ?
O5 C19 C18 120.7(3) . . ?
O5 C19 C14 115.7(3) . . ?
C18 C19 C14 123.7(4) . . ?
C22 C20 C18 119.1(4) . . ?
C22 C20 C21 121.4(4) . . ?
C18 C20 C21 119.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 122.5(4) . . ?
C20 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
O6 C23 O5 115.6(4) . . ?
O6 C23 C22 127.6(4) . . ?
O5 C23 C22 116.7(4) . . ?
O7 C24 O8 115.1(4) . . ?
O7 C24 C25 128.1(4) . . ?
O8 C24 C25 116.8(4) . . ?
C26 C25 C24 122.5(4) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C28 118.8(4) . . ?
C25 C26 C27 121.1(4) . . ?
C28 C26 C27 120.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 116.6(4) . . ?
C33 C28 C26 118.6(4) . . ?
C29 C28 C26 124.8(4) . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 122.0(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
O9 C31 C30 119.3(3) . . ?
O9 C31 C32 123.6(3) . . ?
C30 C31 C32 117.0(3) . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 C34 117.5(3) . . ?
C31 C32 C34 123.9(3) . . ?
O8 C33 C28 121.0(3) . . ?
O8 C33 C32 114.7(3) . . ?
C28 C33 C32 124.3(3) . . ?
N5 C34 C32 125.7(3) . . ?
N5 C34 H34 117.2 . . ?
C32 C34 H34 117.2 . . ?
N6 C35 C36 124.4(3) . . ?
N6 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C41 C36 C37 118.4(3) . . ?
C41 C36 C35 119.0(3) . . ?
C37 C36 C35 122.6(3) . . ?
O10 C37 C38 119.3(3) . . ?
O10 C37 C36 123.1(3) . . ?
C38 C37 C36 117.5(4) . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 122.1(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 116.9(4) . . ?
C41 C40 C42 119.0(4) . . ?
C39 C40 C42 124.0(4) . . ?
O11 C41 C40 120.7(4) . . ?
O11 C41 C36 115.8(3) . . ?
C40 C41 C36 123.4(4) . . ?
C44 C42 C40 118.6(4) . . ?
C44 C42 C43 121.7(4) . . ?
C40 C42 C43 119.7(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 C45 123.0(4) . . ?
C42 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
O12 C45 O11 115.8(4) . . ?
O12 C45 C44 127.6(4) . . ?
O11 C45 C44 116.6(4) . . ?
S1 C46 H46A 109.5 . . ?
S1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S1 C47 H47A 109.5 . . ?
S1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S2A C48 H48A 109.5 . . ?
S2A C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S2A C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S2B C49 H49A 109.5 . . ?
S2B C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S2B C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S3A C50 H50A 109.5 . . ?
S3A C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S3A C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S3A C51A H51D 109.5 . . ?
S3A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
S3A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
S4A C52A H52A 109.5 . . ?
S4A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
S4A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
S4B C52B H52D 109.5 . . ?
S4B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
S4B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
S4A C53A H53A 109.5 . . ?
S4A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
S4A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
S4B C53B H53D 109.5 . . ?
S4B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
S4B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 N2 C12 151.5(3) . . . . ?
Zn1 N1 N2 C12 -40.6(3) . . . . ?
C11 N1 N2 Zn2 -94.9(3) . . . . ?
Zn1 N1 N2 Zn2 73.1(2) . . . . ?
C12 N3 N4 C13 148.3(3) . . . . ?
Zn1 N3 N4 C13 -104.1(3) . . . . ?
C12 N3 N4 Zn2 -45.7(3) . . . . ?
Zn1 N3 N4 Zn2 61.9(2) . . . . ?
C34 N5 N6 C35 116.6(4) . . . . ?
Zn2 N5 N6 C35 -84.1(3) . . . . ?
C34 N5 N6 Zn1 -84.5(3) . . . . ?
Zn2 N5 N6 Zn1 74.9(2) . . . . ?
C10 O2 C1 O1 179.4(3) . . . . ?
C10 O2 C1 C2 0.4(5) . . . . ?
O1 C1 C2 C3 -178.5(4) . . . . ?
O2 C1 C2 C3 0.3(6) . . . . ?
C1 C2 C3 C5 -0.6(6) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C5 C10 0.1(5) . . . . ?
C4 C3 C5 C10 -179.3(4) . . . . ?
C2 C3 C5 C6 -179.0(4) . . . . ?
C4 C3 C5 C6 1.6(6) . . . . ?
C10 C5 C6 C7 0.4(5) . . . . ?
C3 C5 C6 C7 179.5(4) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
Zn1 O3 C8 C9 -12.6(5) . . . . ?
Zn1 O3 C8 C7 166.2(3) . . . . ?
C6 C7 C8 O3 -179.2(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
O3 C8 C9 C10 179.7(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
O3 C8 C9 C11 2.6(6) . . . . ?
C7 C8 C9 C11 -176.2(3) . . . . ?
C1 O2 C10 C5 -0.9(5) . . . . ?
C1 O2 C10 C9 178.7(3) . . . . ?
C6 C5 C10 O2 179.8(3) . . . . ?
C3 C5 C10 O2 0.6(5) . . . . ?
C6 C5 C10 C9 0.2(5) . . . . ?
C3 C5 C10 C9 -179.0(3) . . . . ?
C8 C9 C10 O2 179.6(3) . . . . ?
C11 C9 C10 O2 -3.1(5) . . . . ?
C8 C9 C10 C5 -0.8(6) . . . . ?
C11 C9 C10 C5 176.5(3) . . . . ?
N2 N1 C11 C9 170.3(3) . . . . ?
Zn1 N1 C11 C9 4.3(5) . . . . ?
C10 C9 C11 N1 -175.9(4) . . . . ?
C8 C9 C11 N1 1.2(6) . . . . ?
N1 N2 C12 N3 67.5(4) . . . . ?
Zn2 N2 C12 N3 -47.5(3) . . . . ?
N4 N3 C12 N2 63.2(4) . . . . ?
Zn1 N3 C12 N2 -53.6(3) . . . . ?
N3 N4 C13 C14 174.8(3) . . . . ?
Zn2 N4 C13 C14 11.2(5) . . . . ?
N4 C13 C14 C19 176.4(3) . . . . ?
N4 C13 C14 C15 -4.3(6) . . . . ?
Zn2 O4 C15 C14 -1.2(6) . . . . ?
Zn2 O4 C15 C16 178.9(2) . . . . ?
C19 C14 C15 O4 178.1(3) . . . . ?
C13 C14 C15 O4 -1.1(6) . . . . ?
C19 C14 C15 C16 -2.0(5) . . . . ?
C13 C14 C15 C16 178.8(3) . . . . ?
O4 C15 C16 C17 179.1(4) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C16 C17 C18 C20 177.4(4) . . . . ?
C23 O5 C19 C18 -0.8(5) . . . . ?
C23 O5 C19 C14 179.7(3) . . . . ?
C17 C18 C19 O5 177.8(3) . . . . ?
C20 C18 C19 O5 0.1(5) . . . . ?
C17 C18 C19 C14 -2.8(6) . . . . ?
C20 C18 C19 C14 179.5(4) . . . . ?
C15 C14 C19 O5 -176.6(3) . . . . ?
C13 C14 C19 O5 2.7(5) . . . . ?
C15 C14 C19 C18 3.9(6) . . . . ?
C13 C14 C19 C18 -176.8(3) . . . . ?
C19 C18 C20 C22 0.1(6) . . . . ?
C17 C18 C20 C22 -177.5(4) . . . . ?
C19 C18 C20 C21 -179.8(4) . . . . ?
C17 C18 C20 C21 2.6(6) . . . . ?
C18 C20 C22 C23 0.5(6) . . . . ?
C21 C20 C22 C23 -179.6(4) . . . . ?
C19 O5 C23 O6 -178.8(3) . . . . ?
C19 O5 C23 C22 1.3(5) . . . . ?
C20 C22 C23 O6 179.0(4) . . . . ?
C20 C22 C23 O5 -1.2(6) . . . . ?
C33 O8 C24 O7 -178.2(3) . . . . ?
C33 O8 C24 C25 1.4(5) . . . . ?
O7 C24 C25 C26 177.3(4) . . . . ?
O8 C24 C25 C26 -2.3(6) . . . . ?
C24 C25 C26 C28 1.8(6) . . . . ?
C24 C25 C26 C27 -176.5(4) . . . . ?
C25 C26 C28 C33 -0.4(5) . . . . ?
C27 C26 C28 C33 177.9(4) . . . . ?
C25 C26 C28 C29 179.0(4) . . . . ?
C27 C26 C28 C29 -2.7(6) . . . . ?
C33 C28 C29 C30 -1.8(6) . . . . ?
C26 C28 C29 C30 178.8(4) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
Zn2 O9 C31 C30 169.3(3) . . . . ?
Zn2 O9 C31 C32 -8.9(6) . . . . ?
C29 C30 C31 O9 -178.6(4) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
O9 C31 C32 C33 177.7(3) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
O9 C31 C32 C34 4.9(6) . . . . ?
C30 C31 C32 C34 -173.3(3) . . . . ?
C24 O8 C33 C28 -0.1(5) . . . . ?
C24 O8 C33 C32 179.2(3) . . . . ?
C29 C28 C33 O8 -179.9(3) . . . . ?
C26 C28 C33 O8 -0.5(5) . . . . ?
C29 C28 C33 C32 0.9(6) . . . . ?
C26 C28 C33 C32 -179.7(3) . . . . ?
C31 C32 C33 O8 -179.0(3) . . . . ?
C34 C32 C33 O8 -5.8(5) . . . . ?
C31 C32 C33 C28 0.2(6) . . . . ?
C34 C32 C33 C28 173.4(4) . . . . ?
N6 N5 C34 C32 167.5(3) . . . . ?
Zn2 N5 C34 C32 11.1(5) . . . . ?
C33 C32 C34 N5 -179.5(4) . . . . ?
C31 C32 C34 N5 -6.7(6) . . . . ?
N5 N6 C35 C36 173.0(3) . . . . ?
Zn1 N6 C35 C36 17.8(5) . . . . ?
N6 C35 C36 C41 -174.4(4) . . . . ?
N6 C35 C36 C37 3.8(6) . . . . ?
Zn1 O10 C37 C38 149.4(3) . . . . ?
Zn1 O10 C37 C36 -31.3(5) . . . . ?
C41 C36 C37 O10 -179.1(3) . . . . ?
C35 C36 C37 O10 2.6(6) . . . . ?
C41 C36 C37 C38 0.1(5) . . . . ?
C35 C36 C37 C38 -178.1(3) . . . . ?
O10 C37 C38 C39 -178.6(4) . . . . ?
C36 C37 C38 C39 2.1(6) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C38 C39 C40 C41 -1.8(6) . . . . ?
C38 C39 C40 C42 178.9(4) . . . . ?
C45 O11 C41 C40 -0.1(5) . . . . ?
C45 O11 C41 C36 179.1(3) . . . . ?
C39 C40 C41 O11 -176.7(3) . . . . ?
C42 C40 C41 O11 2.6(6) . . . . ?
C39 C40 C41 C36 4.2(6) . . . . ?
C42 C40 C41 C36 -176.4(4) . . . . ?
C37 C36 C41 O11 177.5(3) . . . . ?
C35 C36 C41 O11 -4.2(5) . . . . ?
C37 C36 C41 C40 -3.4(6) . . . . ?
C35 C36 C41 C40 174.9(4) . . . . ?
C41 C40 C42 C44 -1.9(6) . . . . ?
C39 C40 C42 C44 177.4(4) . . . . ?
C41 C40 C42 C43 178.3(4) . . . . ?
C39 C40 C42 C43 -2.4(6) . . . . ?
C40 C42 C44 C45 -1.3(6) . . . . ?
C43 C42 C44 C45 178.4(4) . . . . ?
C41 O11 C45 O12 177.1(3) . . . . ?
C41 O11 C45 C44 -3.0(5) . . . . ?
C42 C44 C45 O12 -176.4(4) . . . . ?
C42 C44 C45 O11 3.8(6) . . . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.115





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