# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PYCE32_0
_database_code_depnum_ccdc_archive 'CCDC 2043842'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 N2 O3 Zn, N O3, C2 H6 O'
_chemical_formula_sum            'C21 H25 N3 O7 Zn'
_chemical_formula_weight         496.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 '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 0.0071 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2753 1.5036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.000
_cell_length_b                   15.360
_cell_length_c                   9.980
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2299.4
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    797
_cell_measurement_theta_min      1.947
_cell_measurement_theta_max      34.071

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   0.788
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XIA2: XSCALE'
_exptl_absorpt_special_details   XSCALE
_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.72929
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43011
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         34.071
_diffrn_reflns_theta_full        25.949
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             6885
_reflns_number_gt                6817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    0.933

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0437P)²+0.4582P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.137(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6885
_refine_ls_number_parameters     296
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      86.411
_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
N1 N 0.11142(10) 0.69489(10) 0.18470(16) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.29083(11) 0.30725(11) 0.28931(19) 0.0114(3) Uani 1 1 d . . . . .
H1 H 0.237917 0.301844 0.241463 0.014 Uiso 1 1 calc R U . . .
Zn1 Zn 0.45917(2) 0.30778(2) 0.50692(2) 0.00858(8) Uani 1 1 d . . . . .
O1 O 0.37225(9) 0.40175(8) 0.43391(16) 0.0123(2) Uani 1 1 d . . . . .
N2 N 0.43034(10) -0.11477(9) 0.01662(18) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.30786(10) 0.38725(11) 0.35421(19) 0.0094(3) Uani 1 1 d . . . . .
O2 O 0.41969(9) 0.22948(9) 0.36274(16) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.55373(11) 0.13843(11) 0.9016(2) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.24774(11) 0.46047(11) 0.3206(2) 0.0113(3) Uani 1 1 d . . . . .
H3X H 0.199858 0.450769 0.263301 0.014 Uiso 1 1 calc DR U . . .
O3 O 0.53642(9) 0.19913(8) 0.57409(15) 0.0131(2) Uani 1 1 d D . . . .
H2 H 0.553(2) 0.196(2) 0.653(4) 0.020 Uiso 1 1 d . U . . .
C4 C 0.26068(11) 0.54050(11) 0.3708(2) 0.0119(3) Uani 1 1 d . . . . .
H4 H 0.304291 0.546222 0.436407 0.014 Uiso 1 1 calc R U . . .
O4 O 0.57907(11) 0.20363(10) 0.83055(17) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.21273(11) 0.61986(11) 0.3322(2) 0.0109(3) Uani 1 1 d . . . . .
O5 O 0.55558(12) 0.14469(12) 1.0246(2) 0.0262(4) Uani 1 1 d . . . . .
C6 C 0.23327(12) 0.69911(12) 0.3943(2) 0.0151(3) Uani 1 1 d . . . . .
H6 H 0.274629 0.700934 0.463651 0.018 Uiso 1 1 calc R U . . .
O6 O 0.52855(15) 0.07163(11) 0.8424(2) 0.0333(4) Uani 1 1 d . . . . .
C7 C 0.19146(13) 0.77515(12) 0.3517(2) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.203621 0.828067 0.393085 0.020 Uiso 1 1 calc R U . . .
O7 O 0.63134(11) 0.35387(11) 0.96769(19) 0.0250(4) Uani 1 1 d D . . . .
H7A H 0.610984 0.309711 0.933125 0.037 Uiso 1 1 calc DR U . . .
C8 C 0.13151(12) 0.77059(12) 0.2466(2) 0.0135(3) Uani 1 1 d . . . . .
H8 H 0.104044 0.821474 0.217502 0.016 Uiso 1 1 calc R U . . .
C9 C 0.15035(12) 0.62117(11) 0.2283(2) 0.0115(3) Uani 1 1 d . . . . .
H9 H 0.135051 0.568847 0.187408 0.014 Uiso 1 1 calc R U . . .
C10 C 0.34855(11) 0.23544(11) 0.2923(2) 0.0103(3) Uani 1 1 d . . . . .
C11 C 0.32527(12) 0.16076(12) 0.2067(2) 0.0132(3) Uani 1 1 d . . . . .
H11 H 0.269433 0.158406 0.166327 0.016 Uiso 1 1 calc R U . . .
C12 C 0.38396(12) 0.09596(11) 0.1863(2) 0.0124(3) Uani 1 1 d . . . . .
H12 H 0.440218 0.102189 0.224237 0.015 Uiso 1 1 calc R U . . .
C13 C 0.36709(12) 0.01648(11) 0.1095(2) 0.0122(3) Uani 1 1 d . . . . .
C14 C 0.28191(13) -0.01012(13) 0.0689(3) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.232355 0.024597 0.085660 0.023 Uiso 1 1 calc R U . . .
C15 C 0.27291(12) -0.08921(14) 0.0032(3) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.216938 -0.108307 -0.024081 0.028 Uiso 1 1 calc R U . . .
C16 C 0.34795(13) -0.13978(13) -0.0218(2) 0.0195(4) Uani 1 1 d . . . . .
H16 H 0.341164 -0.192544 -0.066306 0.023 Uiso 1 1 calc R U . . .
C17 C 0.43909(11) -0.03796(11) 0.0801(2) 0.0111(3) Uani 1 1 d . . . . .
H17 H 0.495884 -0.020226 0.105641 0.013 Uiso 1 1 calc R U . . .
C18 C 0.54587(12) 0.11540(12) 0.5105(2) 0.0164(3) Uani 1 1 d . . . . .
H18A H 0.488264 0.095767 0.478338 0.020 Uiso 1 1 calc R U . . .
H18B H 0.567522 0.073262 0.575211 0.020 Uiso 1 1 calc R U . . .
C19 C 0.61005(17) 0.12135(18) 0.3952(3) 0.0285(5) Uani 1 1 d . . . . .
H19A H 0.615330 0.065386 0.353119 0.043 Uiso 1 1 calc R U . . .
H19B H 0.667376 0.139491 0.427597 0.043 Uiso 1 1 calc R U . . .
H19C H 0.588425 0.162977 0.331229 0.043 Uiso 1 1 calc R U . . .
C20 C 0.58560(17) 0.37098(19) 1.0897(3) 0.0293(5) Uani 1 1 d . . . . .
H20A H 0.604755 0.426963 1.124203 0.035 Uiso 1 1 calc R U . . .
H20B H 0.601810 0.326943 1.154934 0.035 Uiso 1 1 calc R U . . .
C21 C 0.48592(17) 0.37172(18) 1.0738(3) 0.0311(6) Uani 1 1 d . . . . .
H21A H 0.469391 0.414756 1.008615 0.047 Uiso 1 1 calc R U . . .
H21B H 0.458624 0.385431 1.158200 0.047 Uiso 1 1 calc R U . . .
H21C H 0.466094 0.315435 1.044433 0.047 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
N1 C9 1.346(2) . ?
N1 C8 1.351(2) . ?
N1 Zn1 2.0667(16) 2_564 ?
C1 C10 1.403(2) . ?
C1 C2 1.412(2) . ?
C1 H1 0.9300 . ?
Zn1 O2 1.9666(14) . ?
Zn1 N2 2.0536(15) 3_655 ?
Zn1 O1 2.0771(13) . ?
Zn1 O3 2.1393(13) . ?
O1 C2 1.271(2) . ?
N2 C17 1.345(2) . ?
N2 C16 1.350(2) . ?
C2 C3 1.480(2) . ?
O2 C10 1.281(2) . ?
N3 O5 1.232(3) . ?
N3 O6 1.243(3) . ?
N3 O4 1.285(2) . ?
C3 C4 1.341(2) . ?
C3 H3X 0.9300 . ?
O3 C18 1.441(2) . ?
O3 H2 0.83(4) . ?
C4 C5 1.467(2) . ?
C4 H4 0.9300 . ?
C5 C9 1.397(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9300 . ?
O7 C20 1.422(3) . ?
O7 H7A 0.8200 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.472(3) . ?
C11 C12 1.344(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.463(2) . ?
C12 H12 0.9300 . ?
C13 C17 1.397(2) . ?
C13 C14 1.401(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.503(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.504(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C9 N1 C8 118.66(16) . . ?
C9 N1 Zn1 118.87(13) . 2_564 ?
C8 N1 Zn1 121.60(12) . 2_564 ?
C10 C1 C2 124.25(16) . . ?
C10 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
O2 Zn1 N2 120.91(7) . 3_655 ?
O2 Zn1 N1 117.50(6) . 2_565 ?
N2 Zn1 N1 121.54(7) 3_655 2_565 ?
O2 Zn1 O1 88.81(6) . . ?
N2 Zn1 O1 93.66(6) 3_655 . ?
N1 Zn1 O1 89.62(6) 2_565 . ?
O2 Zn1 O3 85.15(6) . . ?
N2 Zn1 O3 92.90(6) 3_655 . ?
N1 Zn1 O3 89.60(6) 2_565 . ?
O1 Zn1 O3 172.74(5) . . ?
C2 O1 Zn1 125.08(11) . . ?
C17 N2 C16 118.19(15) . . ?
C17 N2 Zn1 118.89(11) . 3_645 ?
C16 N2 Zn1 122.79(12) . 3_645 ?
O1 C2 C1 125.24(15) . . ?
O1 C2 C3 118.14(16) . . ?
C1 C2 C3 116.55(16) . . ?
C10 O2 Zn1 127.49(12) . . ?
O5 N3 O6 123.0(2) . . ?
O5 N3 O4 118.85(19) . . ?
O6 N3 O4 118.1(2) . . ?
C4 C3 C2 121.57(16) . . ?
C4 C3 H3X 119.2 . . ?
C2 C3 H3X 119.2 . . ?
C18 O3 Zn1 127.70(12) . . ?
C18 O3 H2 110(2) . . ?
Zn1 O3 H2 121(2) . . ?
C3 C4 C5 126.33(17) . . ?
C3 C4 H4 116.8 . . ?
C5 C4 H4 116.8 . . ?
C9 C5 C6 117.62(16) . . ?
C9 C5 C4 122.37(16) . . ?
C6 C5 C4 119.88(17) . . ?
C7 C6 C5 119.65(18) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 118.82(17) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C20 O7 H7A 109.5 . . ?
N1 C8 C7 122.37(17) . . ?
N1 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N1 C9 C5 122.85(16) . . ?
N1 C9 H9 118.6 . . ?
C5 C9 H9 118.6 . . ?
O2 C10 C1 125.60(17) . . ?
O2 C10 C11 117.42(15) . . ?
C1 C10 C11 116.98(16) . . ?
C12 C11 C10 120.62(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 125.72(17) . . ?
C11 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
C17 C13 C14 118.01(16) . . ?
C17 C13 C12 118.40(16) . . ?
C14 C13 C12 123.53(16) . . ?
C15 C14 C13 118.74(17) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.68(17) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C16 C15 122.12(17) . . ?
N2 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N2 C17 C13 123.25(16) . . ?
N2 C17 H17 118.4 . . ?
C13 C17 H17 118.4 . . ?
O3 C18 C19 110.23(17) . . ?
O3 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
O3 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C21 113.0(2) . . ?
O7 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
O7 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
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 . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.164



####################################################################### 
# 
# 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_ubnaapy
_database_code_depnum_ccdc_archive 'CCDC 2044029'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Ciencia de Materiales de Aragon (ICMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 N2 O2'
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_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                   17.531(8)
_cell_length_b                   10.383(5)
_cell_length_c                   7.561(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.080(6)
_cell_angle_gamma                90
_cell_volume                     1345.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3002
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      29.96

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11430
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.360
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        30.034
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3014
_reflns_number_gt                2315
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_reduction        'Bruker SAINT v7.56a'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 All non-hydrogens were refined anisotropically. All hydrogens were found 
 in a difference Fourier map. The hydrogen on O2 was refined freely with 
 its thermal parameter 1.5 times that of O2 and no distance restraint. 
 The rest of hydrogens were placed geometrically on their carrier atom and 
 refined with a riding model.
;

_vrf_PLAT303_ubnaapy             
;
PROBLEM:  Full Occupancy Atom H2        with # Connections       2.00 Check
RESPONSE: The hydrogen on O2 was found in a difference Fourier map, while
no significant residual electron density was found close to O1. H2 was thus
refined freely with its thermal parameter 1.5 times that of O2 and no distance
restraint. The resulting long O2-H2 bond distance and short H2 O1 separation
are the result of the intramolecular hydrogen bond. These result in alerts 
for doubly connecting hydrogen and short O  H  X distance.
;

_vrf_PLAT778_ubnaapy             
;
PROBLEM:  Check O..H..X Bond in CIF: O1       --H2               1.43 Ang.
RESPONSE: The hydrogen on O2 was found in a difference Fourier map, while
no significant residual electron density was found close to O1. H2 was thus
refined freely with its thermal parameter 1.5 times that of O2 and no distance
restraint. The resulting long O2-H2 bond distance and short H2 O1 separation
are the result of the intramolecular hydrogen bond. These result in alerts 
for doubly connecting hydrogen and short O  H  X distance.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.0485P] 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         3014
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.62566(6) 0.05700(9) 0.38814(13) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.49259(6) 0.05061(9) 0.20260(13) 0.0250(3) Uani 1 1 d . . . . .
H2 H 0.5479(10) 0.0329(17) 0.291(2) 0.038 Uiso 1 1 d . U . . .
N1 N 0.97239(7) 0.19896(12) 0.76790(16) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.22098(7) 0.38680(12) -0.29669(15) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.57052(8) 0.23647(13) 0.22172(17) 0.0214(3) Uani 1 1 d . . . . .
H1A H 0.576113 0.323322 0.186995 0.026 Uiso 1 1 calc R U . . .
C2 C 0.63235(7) 0.17422(13) 0.34091(17) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.70577(8) 0.24285(13) 0.41028(17) 0.0217(3) Uani 1 1 d . . . . .
H3A H 0.710172 0.331018 0.380371 0.026 Uiso 1 1 calc R U . . .
C4 C 0.76647(8) 0.18341(13) 0.51473(17) 0.0213(3) Uani 1 1 d . . . . .
H4A H 0.759624 0.095033 0.539995 0.026 Uiso 1 1 calc R U . . .
C5 C 0.84236(8) 0.23984(13) 0.59436(17) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.90097(8) 0.15983(14) 0.68732(19) 0.0242(3) Uani 1 1 d . . . . .
H6A H 0.889314 0.070833 0.693966 0.029 Uiso 1 1 calc R U . . .
C7 C 0.98653(8) 0.32477(14) 0.75920(18) 0.0246(3) Uani 1 1 d . . . . .
H7A H 1.036561 0.355486 0.817206 0.030 Uiso 1 1 calc R U . . .
C8 C 0.93283(8) 0.41327(14) 0.67093(18) 0.0264(3) Uani 1 1 d . . . . .
H8A H 0.945941 0.501972 0.669069 0.032 Uiso 1 1 calc R U . . .
C9 C 0.86000(8) 0.37050(13) 0.58576(18) 0.0237(3) Uani 1 1 d . . . . .
H9A H 0.822375 0.429011 0.522186 0.028 Uiso 1 1 calc R U . . .
C10 C 0.50172(8) 0.17065(13) 0.15556(17) 0.0206(3) Uani 1 1 d . . . . .
C11 C 0.43627(8) 0.22987(13) 0.03244(17) 0.0214(3) Uani 1 1 d . . . . .
H11A H 0.438479 0.318956 0.005282 0.026 Uiso 1 1 calc R U . . .
C12 C 0.37305(8) 0.16205(13) -0.04348(17) 0.0206(3) Uani 1 1 d . . . . .
H12A H 0.374424 0.072534 -0.016993 0.025 Uiso 1 1 calc R U . . .
C13 C 0.30217(8) 0.20976(13) -0.16239(17) 0.0201(3) Uani 1 1 d . . . . .
C14 C 0.28639(8) 0.34105(14) -0.19277(18) 0.0222(3) Uani 1 1 d . . . . .
H14A H 0.324568 0.401213 -0.135932 0.027 Uiso 1 1 calc R U . . .
C15 C 0.16742(8) 0.30046(15) -0.37401(18) 0.0253(3) Uani 1 1 d . . . . .
H15A H 0.120462 0.331318 -0.448315 0.030 Uiso 1 1 calc R U . . .
C16 C 0.17689(8) 0.16905(14) -0.35137(18) 0.0254(3) Uani 1 1 d . . . . .
H16A H 0.137152 0.111333 -0.407872 0.031 Uiso 1 1 calc R U . . .
C17 C 0.24523(8) 0.12318(14) -0.24505(17) 0.0228(3) Uani 1 1 d . . . . .
H17A H 0.253312 0.033137 -0.228470 0.027 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 1.2807(17) . ?
O1 H2 1.427(18) . ?
O2 C10 1.3151(17) . ?
O2 H2 1.074(17) . ?
N1 C7 1.334(2) . ?
N1 C6 1.3360(19) . ?
N2 C14 1.3345(18) . ?
N2 C15 1.3406(19) . ?
C1 C10 1.3855(19) . ?
C1 C2 1.4127(19) . ?
C1 H1A 0.9500 . ?
C2 C3 1.4686(19) . ?
C3 C4 1.3362(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.4630(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3919(19) . ?
C5 C9 1.396(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.4541(19) . ?
C11 C12 1.337(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.4596(19) . ?
C12 H12A 0.9500 . ?
C13 C17 1.3907(19) . ?
C13 C14 1.400(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3803(19) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?

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 H2 99.0(7) . . ?
C10 O2 H2 100.7(9) . . ?
C7 N1 C6 116.19(12) . . ?
C14 N2 C15 117.11(13) . . ?
C10 C1 C2 119.89(13) . . ?
C10 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
O1 C2 C1 120.65(12) . . ?
O1 C2 C3 119.08(12) . . ?
C1 C2 C3 120.26(13) . . ?
C4 C3 C2 121.14(13) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 126.97(13) . . ?
C3 C4 H4A 116.5 . . ?
C5 C4 H4A 116.5 . . ?
C6 C5 C9 117.14(12) . . ?
C6 C5 C4 118.71(13) . . ?
C9 C5 C4 124.14(12) . . ?
N1 C6 C5 124.83(13) . . ?
N1 C6 H6A 117.6 . . ?
C5 C6 H6A 117.6 . . ?
N1 C7 C8 124.04(13) . . ?
N1 C7 H7A 118.0 . . ?
C8 C7 H7A 118.0 . . ?
C9 C8 C7 118.81(14) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C5 118.96(13) . . ?
C8 C9 H9A 120.5 . . ?
C5 C9 H9A 120.5 . . ?
O2 C10 C1 121.06(12) . . ?
O2 C10 C11 116.71(12) . . ?
C1 C10 C11 122.23(13) . . ?
C12 C11 C10 121.62(13) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 127.45(13) . . ?
C11 C12 H12A 116.3 . . ?
C13 C12 H12A 116.3 . . ?
C17 C13 C14 117.19(13) . . ?
C17 C13 C12 119.73(13) . . ?
C14 C13 C12 123.02(12) . . ?
N2 C14 C13 123.99(13) . . ?
N2 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
N2 C15 C16 123.48(13) . . ?
N2 C15 H15A 118.3 . . ?
C16 C15 H15A 118.3 . . ?
C17 C16 C15 118.71(13) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C13 119.51(13) . . ?
C16 C17 H17A 120.2 . . ?
C13 C17 H17A 120.2 . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_ZnPyCCM
_database_code_depnum_ccdc_archive 'CCDC 2044078'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos,IACT,CSIC
Spain
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H13 N2 O2 Zn0.5'
_chemical_formula_sum            'C17 H13 N2 O2 Zn0.50'
_chemical_formula_weight         309.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1740 1.9090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.5539(12)
_cell_length_b                   20.3868(18)
_cell_length_c                   9.5213(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.462(3)
_cell_angle_gamma                90
_cell_volume                     2824.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      4.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1330 before and 0.0788 after correction. The Ratio of minimum to maximum transmission is 0.5364. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13947
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        29.480
_diffrn_reflns_theta_max         29.480
_diffrn_reflns_theta_min         4.002
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Single-axis Bruker MD2M diffractometer'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_detector       'Dectris PILATUS 6M'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82654
_diffrn_source                   synchrotron
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2172
_reflns_number_total             2377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+20.6646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.33534(4) 0.750000 0.0532(4) Uani 1 2 d S T P . .
O1 O 0.4317(3) 0.3337(2) 0.5619(5) 0.0649(12) Uani 1 1 d . . . . .
O13 O 0.5873(3) 0.40826(19) 0.6643(5) 0.0614(12) Uani 1 1 d . . . . .
N9 N 0.0992(3) 0.2391(2) 0.1794(5) 0.0437(11) Uani 1 1 d . . . . .
N20 N 0.8458(4) 0.6247(4) 0.3578(8) 0.095(2) Uani 1 1 d . . . . .
C2 C 0.4396(4) 0.3703(3) 0.4588(6) 0.0501(14) Uani 1 1 d . . . . .
C3 C 0.3732(4) 0.3609(3) 0.3390(7) 0.0537(15) Uani 1 1 d . . . . .
H3 H 0.376165 0.389686 0.260685 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3106(4) 0.3144(3) 0.3373(7) 0.0567(16) Uani 1 1 d . . . . .
H4 H 0.312961 0.285321 0.415182 0.068 Uiso 1 1 calc R . . . .
C5 C 0.2376(4) 0.3012(3) 0.2321(6) 0.0511(14) Uani 1 1 d . . . . .
C6 C 0.2319(4) 0.3298(3) 0.0991(7) 0.0636(17) Uani 1 1 d . . . . .
H6 H 0.276294 0.361012 0.071006 0.076 Uiso 1 1 calc R . . . .
C7 C 0.1609(5) 0.3118(3) 0.0095(7) 0.0683(19) Uani 1 1 d . . . . .
H7 H 0.155955 0.330054 -0.082165 0.082 Uiso 1 1 calc R . . . .
C8 C 0.0964(4) 0.2667(3) 0.0538(7) 0.0599(16) Uani 1 1 d . . . . .
H8 H 0.047590 0.255023 -0.009498 0.072 Uiso 1 1 calc R . . . .
C10 C 0.1709(4) 0.2561(3) 0.2643(6) 0.0513(14) Uani 1 1 d . . . . .
H10 H 0.175737 0.235336 0.353452 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5069(4) 0.4184(3) 0.4460(7) 0.0605(16) Uani 1 1 d . . . . .
H11 H 0.504653 0.443980 0.362597 0.073 Uiso 1 1 calc R . . . .
C12 C 0.5775(4) 0.4328(3) 0.5439(8) 0.0593(17) Uani 1 1 d . . . . .
C14 C 0.6463(4) 0.4819(3) 0.4937(7) 0.0594(16) Uani 1 1 d . . . . .
H14 H 0.632264 0.505566 0.409990 0.071 Uiso 1 1 calc R . . . .
C15 C 0.7258(4) 0.4938(3) 0.5606(8) 0.0625(17) Uani 1 1 d . . . . .
H15 H 0.737926 0.470632 0.645632 0.075 Uiso 1 1 calc R . . . .
C16 C 0.7962(4) 0.5395(3) 0.5146(8) 0.0630(17) Uani 1 1 d . . . . .
C17 C 0.8811(5) 0.5407(5) 0.5835(11) 0.108(3) Uani 1 1 d . . . . .
H17 H 0.893177 0.513048 0.662056 0.129 Uiso 1 1 calc R . . . .
C18 C 0.9472(6) 0.5824(5) 0.5364(14) 0.136(5) Uani 1 1 d . . . . .
H18 H 1.005932 0.584021 0.582341 0.164 Uiso 1 1 calc R . . . .
C19 C 0.9285(6) 0.6215(5) 0.4239(11) 0.113(3) Uani 1 1 d . . . . .
H19 H 0.976668 0.648125 0.389703 0.135 Uiso 1 1 calc R . . . .
C21 C 0.7828(5) 0.5841(4) 0.4064(8) 0.0719(19) Uani 1 1 d . . . . .
H21 H 0.723288 0.585720 0.363027 0.086 Uiso 1 1 calc R . . . .


_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 2.026(4) 2_656 ?
Zn1 O1 2.026(4) . ?
Zn1 O13 2.132(4) 2_656 ?
Zn1 O13 2.132(4) . ?
Zn1 N9 2.211(4) 8_556 ?
Zn1 N9 2.211(4) 7_556 ?
O1 C2 1.240(7) . ?
O13 C12 1.256(8) . ?
N9 C8 1.321(7) . ?
N9 C10 1.349(6) . ?
N20 C19 1.345(10) . ?
N20 C21 1.328(9) . ?
C2 C3 1.489(7) . ?
C2 C11 1.394(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.315(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.466(7) . ?
C5 C6 1.395(8) . ?
C5 C10 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(9) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.401(8) . ?
C12 C14 1.501(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.329(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.461(9) . ?
C16 C17 1.383(9) . ?
C16 C21 1.384(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(12) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 178.2(2) 2_656 . ?
O1 Zn1 O13 87.52(16) . . ?
O1 Zn1 O13 93.77(17) 2_656 . ?
O1 Zn1 O13 93.77(17) . 2_656 ?
O1 Zn1 O13 87.52(16) 2_656 2_656 ?
O1 Zn1 N9 91.70(17) 2_656 7_556 ?
O1 Zn1 N9 87.04(16) 2_656 8_556 ?
O1 Zn1 N9 91.70(17) . 8_556 ?
O1 Zn1 N9 87.04(16) . 7_556 ?
O13 Zn1 O13 91.6(2) 2_656 . ?
O13 Zn1 N9 174.47(14) . 7_556 ?
O13 Zn1 N9 174.47(14) 2_656 8_556 ?
O13 Zn1 N9 87.82(16) . 8_556 ?
O13 Zn1 N9 87.82(16) 2_656 7_556 ?
N9 Zn1 N9 93.3(2) 7_556 8_556 ?
C2 O1 Zn1 129.5(4) . . ?
C12 O13 Zn1 124.9(3) . . ?
C8 N9 Zn1 124.2(4) . 7_556 ?
C8 N9 C10 116.0(5) . . ?
C10 N9 Zn1 119.7(4) . 7_556 ?
C21 N20 C19 115.2(7) . . ?
O1 C2 C3 117.3(5) . . ?
O1 C2 C11 124.9(5) . . ?
C11 C2 C3 117.8(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(6) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 115.4 . . ?
C3 C4 C5 129.1(6) . . ?
C5 C4 H4 115.4 . . ?
C6 C5 C4 124.6(5) . . ?
C10 C5 C4 118.3(5) . . ?
C10 C5 C6 117.1(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.6(6) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(6) . . ?
C8 C7 H7 120.2 . . ?
N9 C8 C7 123.5(5) . . ?
N9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N9 C10 C5 125.3(5) . . ?
N9 C10 H10 117.4 . . ?
C5 C10 H10 117.4 . . ?
C2 C11 H11 116.7 . . ?
C2 C11 C12 126.5(6) . . ?
C12 C11 H11 116.7 . . ?
O13 C12 C11 126.0(6) . . ?
O13 C12 C14 119.6(5) . . ?
C11 C12 C14 114.3(6) . . ?
C12 C14 H14 118.3 . . ?
C15 C14 C12 123.3(6) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 117.2 . . ?
C14 C15 C16 125.6(7) . . ?
C16 C15 H15 117.2 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 C21 116.7(7) . . ?
C21 C16 C15 123.7(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(8) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
N20 C19 C18 123.8(8) . . ?
N20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N20 C21 C16 125.6(6) . . ?
N20 C21 H21 117.2 . . ?
C16 C21 H21 117.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_ZnPyCCM             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.951 Note  
RESPONSE: The sample diffracted very weakly at high angles. Despite the quality
of the data, the connectivity and conformation are not in doubt.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3PyCCM_Zn
_database_code_depnum_ccdc_archive 'CCDC 2044079'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Laboratorio de Estudios Cristalograficos,IACT,CSIC
Spain
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 N6 O10 Zn2'
_chemical_formula_sum            'C34 H26 N6 O10 Zn2'
_chemical_formula_weight         809.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/n
_space_group_name_Hall           '-P 2yn'
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                   9.0611(3)
_cell_length_b                   14.0313(4)
_cell_length_c                   28.1117(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.0900(10)
_cell_angle_gamma                90
_cell_volume                     3560.00(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.016
_cell_measurement_theta_min      2.621
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1009 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.8444. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4435
_reflns_number_total             6303
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+6.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O49A-N48A = O47A-N48A = O50A-N48A
 1.25 with sigma of 0.02
 O49B-N48B = O47B-N48B = O50B-N48B
 1.25 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C42B, C39B, C37B, N41B, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N41A, C40A, C37A, C38A, C39A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36B, C35B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C36A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33B, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C19, C19, C16, C16, C16, C21, C21, C21, C18, C18, C18, C17, C17, C17,
 N20, N20, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33B, O34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O45, O45, O43, O43, N44, N44, N44, N44, O46, O46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O49A, O47A, N48A, O50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N48B, O50B, O49B, O47B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(O34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=
 Sof(H36B)=Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=
 Sof(H40B)=Sof(N41B)=Sof(C42B)=Sof(H42B)=Sof(O47B)=Sof(N48B)=Sof(O49B)=
 Sof(O50B)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(O34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(N41A)=Sof(C42A)=Sof(H42A)=Sof(O47A)=Sof(N48A)=Sof(O49A)=
 Sof(O50A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C32A(H32A), C32B(H32B), C35A(H35A), C35B(H35B),
 C36A(H36A), C36B(H36B), C38A(H38A), C38B(H38B), C39A(H39A), C39B(H39B),
 C40A(H40A), C40B(H40B), C42A(H42A), C42B(H42B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65071(6) 0.49251(4) 0.38785(2) 0.0581(2) Uani 1 1 d . . . . .
N1 N 1.2290(4) 0.3838(3) 0.19624(13) 0.0640(11) Uani 1 1 d . . . . .
Zn2 Zn 0.76374(7) 0.99574(4) 0.65160(2) 0.0749(2) Uani 1 1 d . . . . .
C2 C 1.2607(5) 0.2946(4) 0.18431(17) 0.0663(13) Uani 1 1 d . . . . .
H2 H 1.3186 0.2846 0.1591 0.080 Uiso 1 1 calc R . . . .
C3 C 1.2108(5) 0.2170(4) 0.20791(17) 0.0652(13) Uani 1 1 d . . . . .
H3 H 1.2364 0.1559 0.1989 0.078 Uiso 1 1 calc R . . . .
C4 C 1.1233(5) 0.2297(3) 0.24470(16) 0.0569(11) Uani 1 1 d . . . . .
H4 H 1.0871 0.1774 0.2603 0.068 Uiso 1 1 calc R . . . .
C5 C 1.0894(5) 0.3214(3) 0.25835(14) 0.0510(10) Uani 1 1 d . . . . .
C6 C 1.1470(5) 0.3952(3) 0.23356(16) 0.0605(12) Uani 1 1 d . . . . .
H6 H 1.1280 0.4571 0.2432 0.073 Uiso 1 1 calc R . . . .
C7 C 0.9923(5) 0.3464(3) 0.29528(14) 0.0533(11) Uani 1 1 d . . . . .
H7 H 0.9815 0.4113 0.3008 0.064 Uiso 1 1 calc R . . . .
C8 C 0.9181(5) 0.2892(3) 0.32178(14) 0.0503(10) Uani 1 1 d . . . . .
H8 H 0.9301 0.2236 0.3193 0.060 Uiso 1 1 calc R . . . .
C9 C 0.8167(5) 0.3272(3) 0.35517(13) 0.0473(10) Uani 1 1 d . . . . .
O10 O 0.7844(4) 0.4151(2) 0.35080(10) 0.0635(9) Uani 1 1 d . . . . .
C11 C 0.7631(5) 0.2661(3) 0.38871(15) 0.0574(11) Uani 1 1 d . . . . .
H11 H 0.7915 0.2025 0.3878 0.069 Uiso 1 1 calc R . . . .
C12 C 0.6708(5) 0.2920(4) 0.42344(15) 0.0586(12) Uani 1 1 d . . . . .
O13 O 0.6153(4) 0.3737(3) 0.42824(11) 0.0709(9) Uani 1 1 d . . . . .
C14 C 0.6363(6) 0.2170(4) 0.45903(19) 0.0817(17) Uani 1 1 d . U . . .
H14 H 0.6638 0.1548 0.4527 0.098 Uiso 1 1 calc R . . . .
C15 C 0.5758(8) 0.2303(5) 0.4954(2) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.5501 0.2929 0.5018 0.113 Uiso 1 1 calc R . . . .
C16 C 0.5389(8) 0.1573(4) 0.53057(18) 0.0853(16) Uani 1 1 d . U . . .
C17 C 0.4011(9) 0.1298(5) 0.5326(3) 0.121(3) Uani 1 1 d . U . . .
H17 H 0.3272 0.1534 0.5106 0.145 Uiso 1 1 calc R . . . .
C18 C 0.3660(9) 0.0667(5) 0.5668(3) 0.115(2) Uani 1 1 d . U . . .
H18 H 0.2679 0.0492 0.5691 0.138 Uiso 1 1 calc R . . . .
C19 C 0.4743(7) 0.0301(4) 0.59722(19) 0.0783(15) Uani 1 1 d . U . . .
H19 H 0.4487 -0.0136 0.6200 0.094 Uiso 1 1 calc R . . . .
N20 N 0.6149(6) 0.0532(3) 0.59626(14) 0.0769(13) Uani 1 1 d . U . . .
C21 C 0.6453(8) 0.1158(5) 0.5632(2) 0.099(2) Uani 1 1 d . U . . .
H21 H 0.7438 0.1332 0.5616 0.118 Uiso 1 1 calc R . . . .
N22 N 0.1879(4) 0.8863(3) 0.84134(11) 0.0542(9) Uani 1 1 d . . . . .
C23 C 0.1595(5) 0.7967(4) 0.85390(17) 0.0652(13) Uani 1 1 d . . . . .
H23 H 0.1032 0.7870 0.8796 0.078 Uiso 1 1 calc R . . . .
C24 C 0.2089(6) 0.7187(4) 0.83103(19) 0.0738(14) Uani 1 1 d . . . . .
H24 H 0.1867 0.6577 0.8413 0.089 Uiso 1 1 calc R . . . .
C25 C 0.2921(5) 0.7307(4) 0.79251(17) 0.0639(12) Uani 1 1 d . . . . .
H25 H 0.3266 0.6784 0.7765 0.077 Uiso 1 1 calc R . . . .
C26 C 0.3227(5) 0.8225(3) 0.77830(14) 0.0503(10) Uani 1 1 d . . . . .
C27 C 0.2651(5) 0.8967(3) 0.80330(14) 0.0549(11) Uani 1 1 d . . . . .
H27 H 0.2812 0.9584 0.7929 0.066 Uiso 1 1 calc R . . . .
C28 C 0.4182(5) 0.8466(3) 0.74034(13) 0.0524(10) Uani 1 1 d . . . . .
H28 H 0.4317 0.9114 0.7354 0.063 Uiso 1 1 calc R . . . .
C29 C 0.4873(5) 0.7900(3) 0.71226(13) 0.0500(10) Uani 1 1 d . . . . .
H29 H 0.4699 0.7247 0.7130 0.060 Uiso 1 1 calc R . . . .
C30 C 0.5919(5) 0.8281(3) 0.67969(13) 0.0503(10) Uani 1 1 d . . . . .
O31 O 0.6252(4) 0.9164(2) 0.68565(10) 0.0624(8) Uani 1 1 d . . . . .
C32A C 0.631(2) 0.7583(15) 0.6463(9) 0.043(4) Uani 0.515(10) 1 d . U P A 1
H32A H 0.5898 0.6976 0.6465 0.052 Uiso 0.515(10) 1 calc R . P A 1
C32B C 0.666(2) 0.7801(15) 0.6469(9) 0.041(4) Uani 0.485(10) 1 d . U P A 2
H32B H 0.6454 0.7152 0.6447 0.049 Uiso 0.485(10) 1 calc R . P A 2
C33A C 0.7306(14) 0.7817(8) 0.6132(5) 0.043(3) Uani 0.515(10) 1 d . U P A 1
C33B C 0.7704(14) 0.8143(12) 0.6152(4) 0.040(3) Uani 0.485(10) 1 d . U P A 2
O34A O 0.7902(13) 0.8644(9) 0.6087(5) 0.060(3) Uani 0.515(10) 1 d . U P A 1
O34B O 0.8297(14) 0.8934(9) 0.6173(5) 0.064(3) Uani 0.485(10) 1 d . U P A 2
C35A C 0.7586(14) 0.7092(9) 0.5756(4) 0.050(2) Uani 0.515(10) 1 d . U P A 1
H35A H 0.7031 0.6533 0.5735 0.060 Uiso 0.515(10) 1 calc R . P A 1
C35B C 0.8274(12) 0.7469(7) 0.5806(3) 0.042(2) Uani 0.485(10) 1 d . U P A 2
H35B H 0.9235 0.7594 0.5731 0.050 Uiso 0.485(10) 1 calc R . P A 2
C36A C 0.8590(10) 0.7234(7) 0.5462(3) 0.057(3) Uani 0.515(10) 1 d . U P A 1
H36A H 0.9168 0.7777 0.5515 0.069 Uiso 0.515(10) 1 calc R . P A 1
C36B C 0.7643(11) 0.6711(7) 0.5582(3) 0.039(2) Uani 0.485(10) 1 d . U P A 2
H36B H 0.6777 0.6469 0.5690 0.047 Uiso 0.485(10) 1 calc R . P A 2
C37A C 0.8923(15) 0.6646(8) 0.5058(3) 0.052(3) Uani 0.515(10) 1 d . U P A 1
C37B C 0.8252(10) 0.6241(6) 0.5173(3) 0.036(2) Uani 0.485(10) 1 d . U P A 2
C38A C 1.0341(12) 0.6690(9) 0.4896(4) 0.072(3) Uani 0.515(10) 1 d . U P A 1
H38A H 1.1069 0.7054 0.5064 0.086 Uiso 0.515(10) 1 calc R . P A 1
C38B C 0.9739(13) 0.6321(9) 0.5099(4) 0.052(3) Uani 0.485(10) 1 d . . P A 2
H38B H 1.0388 0.6633 0.5322 0.062 Uiso 0.485(10) 1 calc R . P A 2
C39A C 1.0675(14) 0.6214(10) 0.4500(4) 0.074(4) Uani 0.515(10) 1 d . U P A 1
H39A H 1.1618 0.6244 0.4394 0.089 Uiso 0.515(10) 1 calc R . P A 1
C39B C 1.0250(13) 0.5940(10) 0.4696(4) 0.064(3) Uani 0.485(10) 1 d . U P A 2
H39B H 1.1252 0.5956 0.4648 0.076 Uiso 0.485(10) 1 calc R . P A 2
C40A C 0.9570(18) 0.5685(14) 0.4261(6) 0.061(4) Uani 0.515(10) 1 d . U P A 1
H40A H 0.9804 0.5336 0.3996 0.073 Uiso 0.515(10) 1 calc R . P A 1
C40B C 0.922(2) 0.5527(15) 0.4361(6) 0.059(4) Uani 0.485(10) 1 d . U P A 2
H40B H 0.9550 0.5300 0.4078 0.071 Uiso 0.485(10) 1 calc R . P A 2
N41A N 0.8175(18) 0.5641(12) 0.4383(5) 0.048(3) Uani 0.515(10) 1 d . U P A 1
N41B N 0.7778(18) 0.5438(13) 0.4423(6) 0.048(3) Uani 0.485(10) 1 d . U P A 2
C42A C 0.7865(12) 0.6120(8) 0.4783(3) 0.049(2) Uani 0.515(10) 1 d . U P A 1
H42A H 0.6907 0.6095 0.4876 0.059 Uiso 0.515(10) 1 calc R . P A 1
C42B C 0.7340(12) 0.5769(7) 0.4837(3) 0.040(2) Uani 0.485(10) 1 d . U P A 2
H42B H 0.6359 0.5672 0.4899 0.048 Uiso 0.485(10) 1 calc R . P A 2
O43 O 0.9754(6) 1.0514(3) 0.6315(2) 0.1229(18) Uani 1 1 d . U . . .
N44 N 1.0537(6) 1.0046(3) 0.6620(3) 0.112(2) Uani 1 1 d . U . . .
O45 O 0.9892(5) 0.9657(3) 0.69402(19) 0.1048(14) Uani 1 1 d . U . . .
O46 O 1.1865(6) 0.9991(4) 0.6611(3) 0.188(4) Uani 1 1 d . U . . .
O47A O 0.4352(16) 0.4639(10) 0.3424(5) 0.078(3) Uani 0.515(10) 1 d D U P A 1
O47B O 0.416(2) 0.4914(12) 0.3546(5) 0.088(4) Uani 0.485(10) 1 d D U P A 2
N48A N 0.3601(12) 0.5121(8) 0.3691(5) 0.058(3) Uani 0.515(10) 1 d D U P A 1
N48B N 0.3747(15) 0.5470(12) 0.3862(5) 0.078(4) Uani 0.485(10) 1 d D U P A 2
O49A O 0.4317(15) 0.5476(10) 0.4068(5) 0.076(3) Uani 0.515(10) 1 d D U P A 1
O49B O 0.4694(18) 0.5786(13) 0.4165(6) 0.094(4) Uani 0.485(10) 1 d D U P A 2
O50A O 0.2272(9) 0.5271(8) 0.3607(4) 0.082(3) Uani 0.515(10) 1 d D U P A 1
O50B O 0.2420(13) 0.5680(12) 0.3854(5) 0.118(4) Uani 0.485(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O10 1.989(3) . ?
Zn1 O13 2.058(4) . ?
Zn1 N22 2.190(4) 4_675 ?
Zn1 N41A 2.219(14) . ?
Zn1 N41B 1.968(16) . ?
Zn1 O47A 2.272(15) . ?
Zn1 O47B 2.242(18) . ?
Zn1 O49A 2.238(14) . ?
Zn1 O49B 2.245(18) . ?
N1 Zn2 2.145(4) 4_675 ?
N1 C2 1.333(6) . ?
N1 C6 1.348(5) . ?
Zn2 N1 2.145(4) 4_576 ?
Zn2 N20 2.125(4) 1_565 ?
Zn2 O31 1.986(3) . ?
Zn2 O34A 2.228(11) . ?
Zn2 O34B 1.858(12) . ?
Zn2 O43 2.191(4) . ?
Zn2 O45 2.311(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C5 C6 1.376(6) . ?
C5 C7 1.462(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.320(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.470(5) . ?
C9 O10 1.272(5) . ?
C9 C11 1.394(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 O13 1.263(6) . ?
C12 C14 1.504(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.216(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.483(8) . ?
C16 C17 1.313(9) . ?
C16 C21 1.397(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(8) . ?
C19 H19 0.9300 . ?
C19 N20 1.318(7) . ?
N20 Zn2 2.125(4) 1_545 ?
N20 C21 1.326(6) . ?
C21 H21 0.9300 . ?
N22 Zn1 2.190(4) 4_576 ?
N22 C23 1.336(6) . ?
N22 C27 1.337(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 C27 1.384(6) . ?
C26 C28 1.471(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.317(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.475(6) . ?
C30 O31 1.282(5) . ?
C30 C32A 1.42(2) . ?
C30 C32B 1.36(2) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.393(19) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.440(19) . ?
C33A O34A 1.290(12) . ?
C33A C35A 1.504(17) . ?
C33B O34B 1.232(17) . ?
C33B C35B 1.482(14) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.299(15) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.337(15) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.456(13) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.474(12) . ?
C37A C38A 1.402(16) . ?
C37A C42A 1.389(15) . ?
C37B C38B 1.386(13) . ?
C37B C42B 1.370(13) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.355(15) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.371(14) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.373(18) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.393(19) . ?
C40A H40A 0.9300 . ?
C40A N41A 1.341(15) . ?
C40B H40B 0.9300 . ?
C40B N41B 1.339(17) . ?
N41A C42A 1.359(15) . ?
N41B C42B 1.346(16) . ?
C42A H42A 0.9300 . ?
C42B H42B 0.9300 . ?
O43 N44 1.250(8) . ?
N44 O45 1.243(7) . ?
N44 O46 1.208(7) . ?
O47A N48A 1.254(12) . ?
O47B N48B 1.266(14) . ?
N48A O49A 1.293(12) . ?
N48A O50A 1.225(11) . ?
N48B O49B 1.236(14) . ?
N48B O50B 1.236(13) . ?

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 O13 88.77(13) . . ?
O10 Zn1 N22 88.75(13) . 4_675 ?
O10 Zn1 N41A 99.8(5) . . ?
O10 Zn1 O47A 98.2(3) . . ?
O10 Zn1 O47B 112.1(4) . . ?
O10 Zn1 O49A 155.2(3) . . ?
O10 Zn1 O49B 168.7(4) . . ?
O13 Zn1 N22 176.78(13) . 4_675 ?
O13 Zn1 N41A 98.3(4) . . ?
O13 Zn1 O47A 89.9(4) . . ?
O13 Zn1 O47B 92.1(5) . . ?
O13 Zn1 O49A 87.9(4) . . ?
O13 Zn1 O49B 94.8(5) . . ?
N22 Zn1 N41A 84.2(4) 4_675 . ?
N22 Zn1 O47A 88.4(4) 4_675 . ?
N22 Zn1 O47B 86.9(4) 4_675 . ?
N22 Zn1 O49A 93.5(4) 4_675 . ?
N22 Zn1 O49B 87.3(5) 4_675 . ?
N41A Zn1 O47A 160.4(6) . . ?
N41A Zn1 O49A 105.0(5) . . ?
N41B Zn1 O10 105.4(5) . . ?
N41B Zn1 O13 88.6(5) . . ?
N41B Zn1 N22 94.0(5) . 4_675 ?
N41B Zn1 O47B 142.6(6) . . ?
N41B Zn1 O49B 85.5(7) . . ?
O47B Zn1 O49B 57.1(4) . . ?
O49A Zn1 O47A 57.2(4) . . ?
C2 N1 Zn2 123.1(3) . 4_675 ?
C2 N1 C6 116.9(4) . . ?
C6 N1 Zn2 118.8(3) . 4_675 ?
N1 Zn2 O34A 175.8(3) 4_576 . ?
N1 Zn2 O43 92.71(17) 4_576 . ?
N1 Zn2 O45 90.61(17) 4_576 . ?
N20 Zn2 N1 90.73(16) 1_565 4_576 ?
N20 Zn2 O34A 90.5(4) 1_565 . ?
N20 Zn2 O43 100.9(2) 1_565 . ?
N20 Zn2 O45 157.12(17) 1_565 . ?
O31 Zn2 N1 91.62(13) . 4_576 ?
O31 Zn2 N20 100.28(17) . 1_565 ?
O31 Zn2 O34A 84.3(3) . . ?
O31 Zn2 O43 158.32(17) . . ?
O31 Zn2 O45 102.51(14) . . ?
O34A Zn2 O45 89.8(4) . . ?
O34B Zn2 N1 169.6(4) . 4_576 ?
O34B Zn2 N20 97.2(5) . 1_565 ?
O34B Zn2 O31 93.6(4) . . ?
O34B Zn2 O43 79.2(4) . . ?
O34B Zn2 O45 79.4(5) . . ?
O43 Zn2 O34A 90.9(3) . . ?
O43 Zn2 O45 56.23(18) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C7 125.6(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C7 117.3(4) . . ?
N1 C6 C5 124.4(4) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C5 C7 H7 115.7 . . ?
C8 C7 C5 128.6(4) . . ?
C8 C7 H7 115.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
O10 C9 C8 116.2(4) . . ?
O10 C9 C11 124.8(4) . . ?
C11 C9 C8 119.0(4) . . ?
C9 O10 Zn1 128.7(3) . . ?
C9 C11 H11 117.2 . . ?
C12 C11 C9 125.6(5) . . ?
C12 C11 H11 117.2 . . ?
C11 C12 C14 117.2(5) . . ?
O13 C12 C11 125.6(4) . . ?
O13 C12 C14 117.1(4) . . ?
C12 O13 Zn1 126.4(3) . . ?
C12 C14 H14 117.0 . . ?
C15 C14 C12 126.0(6) . . ?
C15 C14 H14 117.0 . . ?
C14 C15 H15 116.6 . . ?
C14 C15 C16 126.8(6) . . ?
C16 C15 H15 116.6 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 C21 117.0(6) . . ?
C21 C16 C15 122.8(6) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(7) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.5 . . ?
N20 C19 C18 123.0(6) . . ?
N20 C19 H19 118.5 . . ?
C19 N20 Zn2 116.3(3) . 1_545 ?
C19 N20 C21 116.1(5) . . ?
C21 N20 Zn2 127.4(5) . 1_545 ?
C16 C21 H21 117.9 . . ?
N20 C21 C16 124.2(6) . . ?
N20 C21 H21 117.9 . . ?
C23 N22 Zn1 122.0(3) . 4_576 ?
C23 N22 C27 116.2(4) . . ?
C27 N22 Zn1 120.8(3) . 4_576 ?
N22 C23 H23 118.3 . . ?
N22 C23 C24 123.5(4) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C28 124.7(4) . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C28 118.0(4) . . ?
N22 C27 C26 124.9(4) . . ?
N22 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
C26 C28 H28 115.2 . . ?
C29 C28 C26 129.7(4) . . ?
C29 C28 H28 115.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
O31 C30 C29 115.2(4) . . ?
O31 C30 C32A 133.0(8) . . ?
O31 C30 C32B 116.2(8) . . ?
C32A C30 C29 111.8(7) . . ?
C32B C30 C29 128.4(8) . . ?
C30 O31 Zn2 129.0(3) . . ?
C30 C32A H32A 120.3 . . ?
C33A C32A C30 119.5(12) . . ?
C33A C32A H32A 120.3 . . ?
C30 C32B H32B 115.0 . . ?
C30 C32B C33B 130.1(15) . . ?
C33B C32B H32B 115.0 . . ?
C32A C33A C35A 118.0(12) . . ?
O34A C33A C32A 125.4(12) . . ?
O34A C33A C35A 116.2(10) . . ?
C32B C33B C35B 118.8(14) . . ?
O34B C33B C32B 125.3(13) . . ?
O34B C33B C35B 115.5(11) . . ?
C33A O34A Zn2 128.6(8) . . ?
C33B O34B Zn2 124.2(10) . . ?
C33A C35A H35A 119.5 . . ?
C36A C35A C33A 121.0(12) . . ?
C36A C35A H35A 119.5 . . ?
C33B C35B H35B 114.5 . . ?
C36B C35B C33B 131.0(10) . . ?
C36B C35B H35B 114.5 . . ?
C35A C36A H36A 116.0 . . ?
C35A C36A C37A 128.0(11) . . ?
C37A C36A H36A 116.0 . . ?
C35B C36B H36B 118.4 . . ?
C35B C36B C37B 123.2(8) . . ?
C37B C36B H36B 118.4 . . ?
C38A C37A C36A 119.2(10) . . ?
C42A C37A C36A 123.7(11) . . ?
C42A C37A C38A 116.6(9) . . ?
C38B C37B C36B 121.2(8) . . ?
C42B C37B C36B 120.6(8) . . ?
C42B C37B C38B 118.0(8) . . ?
C37A C38A H38A 119.2 . . ?
C39A C38A C37A 121.6(11) . . ?
C39A C38A H38A 119.2 . . ?
C37B C38B H38B 120.1 . . ?
C39B C38B C37B 119.8(9) . . ?
C39B C38B H38B 120.1 . . ?
C38A C39A H39A 121.2 . . ?
C38A C39A C40A 117.5(11) . . ?
C40A C39A H39A 121.2 . . ?
C38B C39B H39B 121.1 . . ?
C38B C39B C40B 117.8(11) . . ?
C40B C39B H39B 121.1 . . ?
C39A C40A H40A 117.9 . . ?
N41A C40A C39A 124.2(13) . . ?
N41A C40A H40A 117.9 . . ?
C39B C40B H40B 118.2 . . ?
N41B C40B C39B 123.6(13) . . ?
N41B C40B H40B 118.2 . . ?
C40A N41A Zn1 117.4(10) . . ?
C40A N41A C42A 117.2(12) . . ?
C42A N41A Zn1 125.0(10) . . ?
C40B N41B Zn1 116.2(11) . . ?
C40B N41B C42B 116.6(13) . . ?
C42B N41B Zn1 127.0(10) . . ?
C37A C42A H42A 118.6 . . ?
N41A C42A C37A 122.7(10) . . ?
N41A C42A H42A 118.6 . . ?
C37B C42B H42B 118.1 . . ?
N41B C42B C37B 123.9(10) . . ?
N41B C42B H42B 118.1 . . ?
N44 O43 Zn2 95.3(3) . . ?
O45 N44 O43 116.9(5) . . ?
O46 N44 O43 121.7(6) . . ?
O46 N44 O45 121.4(7) . . ?
N44 O45 Zn2 89.8(4) . . ?
N48A O47A Zn1 93.1(9) . . ?
N48B O47B Zn1 91.9(10) . . ?
O47A N48A O49A 116.0(11) . . ?
O50A N48A O47A 123.6(12) . . ?
O50A N48A O49A 120.4(12) . . ?
O49B N48B O47B 118.1(14) . . ?
O49B N48B O50B 122.8(15) . . ?
O50B N48B O47B 119.0(16) . . ?
N48A O49A Zn1 93.6(8) . . ?
N48B O49B Zn1 92.6(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 93.0 27.2 ?
2 0.500 0.500 1.000 93.0 27.2 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_3PyCCM_Zn           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio 
RESPONSE: The disorder of one of the ligands was modelled. Modelling attempts 
for the other ligand did not result in an improved model. 
;
_vrf_PLAT241_3PyCCM_Zn           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O43 Check 
RESPONSE: See _vrf_PLAT220_3PyCCM_Zn
;
_vrf_PLAT242_3PyCCM_Zn           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N44 Check 
RESPONSE: See _vrf_PLAT220_3PyCCM_Zn
;
_vrf_PLAT341_3PyCCM_Zn           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00722 Ang.  
RESPONSE: See _vrf_PLAT220_3PyCCM_Zn
;
_vrf_PLAT368_3PyCCM_Zn           
;
PROBLEM: Short  C(sp2)-C(sp2) Bond  C14      - C15      .       1.22 Ang.  
RESPONSE: See _vrf_PLAT220_3PyCCM_Zn
;
# end Validation Reply Form
