# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_abhishek_AD40Sq
_database_code_depnum_ccdc_archive 'CCDC 2014940'
loop_
_audit_author_name
_audit_author_address
'Dr.Eringathodi suresh'
;CSIR Central Salt and Marine Chemicals Research Institute
India
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Cd N7 O8.50'
_chemical_formula_iupac          ?
_chemical_formula_weight         676.87

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2194(10)
_cell_length_b                   11.7451(12)
_cell_length_c                   14.7018(15)
_cell_angle_alpha                101.056(3)
_cell_angle_beta                 95.464(3)
_cell_angle_gamma                111.560(3)
_cell_volume                     1583.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.57
_cell_measurement_temperature    143.(2)

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.093
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             678

_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_T_max  0.9340

_exptl_special_details           
;
;

_diffrn_ambient_temperature      143.(2)

_diffrn_source                   ?
_diffrn_source_type              'MICRO FOCUS TUBE'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            45142
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_full        30.64
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             9724
_reflns_number_gt                8650
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1403
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_number_reflns         9724
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.965
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cd Cd -0.8075 1.2024 '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'

_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'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 1.10806(2) 0.89430(2) 0.52187(2) 0.01826(7) Uani d . . . 1 . .
O O1 0.8974(2) 0.76068(19) 0.55285(15) 0.0277(4) Uani d . . . 1 . .
O O2 0.8459(2) 0.91037(18) 0.50883(14) 0.0248(4) Uani d . . . 1 . .
O O3 0.3461(2) 0.90060(19) 0.52319(15) 0.0273(4) Uani d . . . 1 . .
O O4 0.1847(2) 0.7307(3) 0.5470(2) 0.0560(8) Uani d . . . 1 . .
O O5 0.3355(3) 0.4273(3) 0.6623(3) 0.0634(9) Uani d . . . 1 . .
O O6 0.5444(3) 0.4327(3) 0.6571(2) 0.0562(8) Uani d . . . 1 . .
O O7 1.1781(3) 1.0478(2) 0.18354(18) 0.0486(6) Uani d . . . 1 . .
O O8 -0.3352(11) 0.2217(8) 1.0282(5) 0.105(3) Uani d . P . 0.5 . .
O O9 0.0364(5) 0.6103(4) 0.9564(2) 0.0881(12) Uani d . . . 1 . .
N N1 1.0519(2) 0.8162(2) 0.36078(15) 0.0215(4) Uani d . . . 1 . .
N N2 1.0943(3) 0.8850(3) 0.05078(17) 0.0313(5) Uani d . . . 1 . .
H H2C 1.049439 0.803392 0.025625 0.038 Uiso calc U . R 1 . .
N N3 1.1450(3) 0.9685(3) -0.00461(17) 0.0310(5) Uani d . . . 1 . .
N N4 1.1724(2) 1.0046(2) -0.32135(16) 0.0248(4) Uani d . . . 1 . .
N N5 0.4553(3) 0.4767(3) 0.6471(2) 0.0341(6) Uani d . . . 1 . .
N N6 -0.3006(4) 0.3232(4) 0.7869(3) 0.0584(9) Uani d . . . 1 . .
N N7 -0.4894(4) 0.0198(4) 0.9605(2) 0.0542(9) Uani d . . . 1 . .
H H7C -0.534892 -0.036082 0.906923 0.065 Uiso calc U . R 1 . .
C C1 0.8123(3) 0.8117(2) 0.53841(16) 0.0185(4) Uani d . . . 1 . .
C C2 0.6640(2) 0.7534(2) 0.55906(17) 0.0179(4) Uani d . . . 1 . .
C C3 0.6293(3) 0.6458(2) 0.59430(19) 0.0232(5) Uani d . . . 1 . .
H H3 0.698208 0.611409 0.606053 0.028 Uiso calc U . R 1 . .
C C4 0.4930(3) 0.5907(2) 0.6116(2) 0.0246(5) Uani d . . . 1 . .
C C5 0.3873(3) 0.6365(3) 0.5943(2) 0.0252(5) Uani d . . . 1 . .
H H5 0.293543 0.595401 0.605837 0.03 Uiso calc U . R 1 . .
C C6 0.4236(3) 0.7443(2) 0.55976(18) 0.0210(4) Uani d . . . 1 . .
C C7 0.5614(3) 0.8030(2) 0.54273(17) 0.0201(4) Uani d . . . 1 . .
H H7 0.585643 0.877118 0.519861 0.024 Uiso calc U . R 1 . .
C C8 0.3108(3) 0.7965(3) 0.54314(19) 0.0234(5) Uani d . . . 1 . .
C C9 0.9731(3) 0.6922(3) 0.3259(2) 0.0290(5) Uani d . . . 1 . .
H H9 0.942699 0.640715 0.368695 0.035 Uiso calc U . R 1 . .
C C10 0.9344(4) 0.6364(3) 0.2304(2) 0.0358(6) Uani d . . . 1 . .
H H10 0.878517 0.548395 0.208048 0.043 Uiso calc U . R 1 . .
C C11 0.9787(3) 0.7114(3) 0.1677(2) 0.0333(6) Uani d . . . 1 . .
H H11 0.953094 0.675423 0.101687 0.04 Uiso calc U . R 1 . .
C C12 1.0613(3) 0.8399(3) 0.20283(18) 0.0236(5) Uani d . . . 1 . .
C C13 1.0947(3) 0.8882(3) 0.30030(18) 0.0224(5) Uani d . . . 1 . .
H H13 1.150264 0.975947 0.324759 0.027 Uiso calc U . R 1 . .
C C14 1.1157(3) 0.9323(3) 0.14452(19) 0.0267(5) Uani d . . . 1 . .
C C15 1.1205(4) 0.9173(3) -0.0930(2) 0.0340(6) Uani d . . . 1 . .
H H15 1.070382 0.828473 -0.115712 0.041 Uiso calc U . R 1 . .
C C16 1.1700(3) 0.9961(3) -0.1589(2) 0.0296(6) Uani d . . . 1 . .
C C17 1.2536(3) 1.1263(3) -0.1293(2) 0.0307(6) Uani d . . . 1 . .
H H17 1.28191 1.168385 -0.064314 0.037 Uiso calc U . R 1 . .
C C18 1.2937(3) 1.1922(3) -0.1989(2) 0.0312(6) Uani d . . . 1 . .
H H18 1.349236 1.280619 -0.18162 0.037 Uiso calc U . R 1 . .
C C19 1.2524(3) 1.1283(3) -0.29241(19) 0.0266(5) Uani d . . . 1 . .
H H19 1.282105 1.174301 -0.338534 0.032 Uiso calc U . R 1 . .
C C20 1.1327(3) 0.9404(3) -0.25553(19) 0.0268(5) Uani d . . . 1 . .
H H20 1.076217 0.852314 -0.275747 0.032 Uiso calc U . R 1 . .
C C21 -0.4428(4) 0.0688(4) 0.7756(4) 0.0607(12) Uani d . . . 1 . .
H H21 -0.491021 -0.018581 0.772304 0.073 Uiso calc U . R 1 . .
C C22 -0.4181(4) 0.1135(4) 0.6938(3) 0.0451(8) Uani d . . . 1 . .
H H22 -0.449532 0.057212 0.632947 0.054 Uiso calc U . R 1 . .
C C23 -0.3484(4) 0.2390(4) 0.7049(3) 0.0395(7) Uani d . . . 1 . .
H H23 -0.332578 0.269019 0.649726 0.047 Uiso calc U . R 1 . .
C C24 -0.3249(5) 0.2816(5) 0.8623(3) 0.0606(12) Uani d . . . 1 . .
H H24 -0.292952 0.340733 0.921947 0.073 Uiso calc U . R 1 . .
C C25 -0.3944(4) 0.1562(5) 0.8592(3) 0.0560(12) Uani d . . . 1 . .
C C26 -0.4139(6) 0.1247(6) 0.9553(3) 0.0682(13) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.2982(19) ?
Cd1 N1 . 2.302(2) ?
Cd1 O2 2_776 2.3091(19) ?
Cd1 N4 1_556 2.316(2) ?
Cd1 O4 1_655 2.401(2) ?
Cd1 O3 1_655 2.4042(19) ?
Cd1 C8 1_655 2.734(2) ?
O1 C1 . 1.248(3) ?
O2 C1 . 1.256(3) ?
O3 C8 . 1.243(3) ?
O4 C8 . 1.248(3) ?
O5 N5 . 1.211(3) ?
O6 N5 . 1.211(3) ?
O7 C14 . 1.254(4) ?
O8 C26 . 1.336(9) ?
N1 C13 . 1.337(3) ?
N1 C9 . 1.344(4) ?
N2 C14 . 1.347(4) ?
N2 N3 . 1.380(3) ?
N2 H2C . 0.88 ?
N3 C15 . 1.281(4) ?
N4 C19 . 1.336(4) ?
N4 C20 . 1.341(3) ?
N5 C4 . 1.463(3) ?
N6 C24 . 1.304(6) ?
N6 C23 . 1.321(5) ?
N7 C26 . 1.212(7) ?
N7 N7 2_457 1.339(6) ?
N7 H7C . 0.88 ?
C1 C2 . 1.504(3) ?
C2 C3 . 1.396(3) ?
C2 C7 . 1.396(3) ?
C3 C4 . 1.375(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.395(3) ?
C5 C6 . 1.392(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.392(3) ?
C6 C8 . 1.513(3) ?
C7 H7 . 0.95 ?
C9 C10 . 1.381(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.388(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.393(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.394(3) ?
C12 C14 . 1.491(4) ?
C13 H13 . 0.95 ?
C15 C16 . 1.465(4) ?
C15 H15 . 0.95 ?
C16 C20 . 1.396(4) ?
C16 C17 . 1.404(4) ?
C17 C18 . 1.402(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.375(4) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C25 . 1.355(7) ?
C21 C22 . 1.411(6) ?
C21 H21 . 0.95 ?
C22 C23 . 1.349(5) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 C25 . 1.369(7) ?
C24 H24 . 0.95 ?
C25 C26 . 1.540(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 N1 . . 95.99(8) ?
O1 Cd1 O2 . 2_776 126.85(7) ?
N1 Cd1 O2 . 2_776 85.89(7) ?
O1 Cd1 N4 . 1_556 89.67(8) ?
N1 Cd1 N4 . 1_556 170.67(8) ?
O2 Cd1 N4 2_776 1_556 84.78(8) ?
O1 Cd1 O4 . 1_655 82.19(7) ?
N1 Cd1 O4 . 1_655 93.25(10) ?
O2 Cd1 O4 2_776 1_655 150.92(7) ?
N4 Cd1 O4 1_556 1_655 94.86(10) ?
O1 Cd1 O3 . 1_655 136.14(7) ?
N1 Cd1 O3 . 1_655 90.92(7) ?
O2 Cd1 O3 2_776 1_655 96.78(7) ?
N4 Cd1 O3 1_556 1_655 90.10(8) ?
O4 Cd1 O3 1_655 1_655 54.15(7) ?
O1 Cd1 C8 . 1_655 109.13(7) ?
N1 Cd1 C8 . 1_655 93.67(8) ?
O2 Cd1 C8 2_776 1_655 123.80(7) ?
N4 Cd1 C8 1_556 1_655 91.45(8) ?
O4 Cd1 C8 1_655 1_655 27.16(7) ?
O3 Cd1 C8 1_655 1_655 27.04(7) ?
C1 O1 Cd1 . . 103.81(16) ?
C1 O2 Cd1 . 2_776 169.41(18) ?
C8 O3 Cd1 . 1_455 91.41(16) ?
C8 O4 Cd1 . 1_455 91.45(17) ?
C13 N1 C9 . . 118.4(2) ?
C13 N1 Cd1 . . 123.12(18) ?
C9 N1 Cd1 . . 118.43(18) ?
C14 N2 N3 . . 118.0(3) ?
C14 N2 H2C . . 121.0 ?
N3 N2 H2C . . 121.0 ?
C15 N3 N2 . . 114.7(3) ?
C19 N4 C20 . . 117.9(2) ?
C19 N4 Cd1 . 1_554 123.48(18) ?
C20 N4 Cd1 . 1_554 118.52(19) ?
O6 N5 O5 . . 122.3(3) ?
O6 N5 C4 . . 118.4(2) ?
O5 N5 C4 . . 119.3(2) ?
C24 N6 C23 . . 117.3(4) ?
C26 N7 N7 . 2_457 126.6(6) ?
C26 N7 H7C . . 116.7 ?
N7 N7 H7C 2_457 . 116.7 ?
O1 C1 O2 . . 122.9(2) ?
O1 C1 C2 . . 118.3(2) ?
O2 C1 C2 . . 118.8(2) ?
C3 C2 C7 . . 119.9(2) ?
C3 C2 C1 . . 118.3(2) ?
C7 C2 C1 . . 121.9(2) ?
C4 C3 C2 . . 118.5(2) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 123.0(2) ?
C3 C4 N5 . . 118.7(2) ?
C5 C4 N5 . . 118.3(2) ?
C6 C5 C4 . . 117.9(2) ?
C6 C5 H5 . . 121.0 ?
C4 C5 H5 . . 121.0 ?
C5 C6 C7 . . 120.3(2) ?
C5 C6 C8 . . 118.3(2) ?
C7 C6 C8 . . 121.4(2) ?
C6 C7 C2 . . 120.4(2) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
O3 C8 O4 . . 122.7(2) ?
O3 C8 C6 . . 118.9(2) ?
O4 C8 C6 . . 118.3(2) ?
O3 C8 Cd1 . 1_455 61.54(13) ?
O4 C8 Cd1 . 1_455 61.38(15) ?
C6 C8 Cd1 . 1_455 177.37(19) ?
N1 C9 C10 . . 122.7(3) ?
N1 C9 H9 . . 118.6 ?
C10 C9 H9 . . 118.6 ?
C9 C10 C11 . . 118.7(3) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C10 C11 C12 . . 119.2(3) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
C11 C12 C13 . . 118.1(3) ?
C11 C12 C14 . . 125.3(2) ?
C13 C12 C14 . . 116.5(2) ?
N1 C13 C12 . . 122.7(3) ?
N1 C13 H13 . . 118.6 ?
C12 C13 H13 . . 118.6 ?
O7 C14 N2 . . 123.3(3) ?
O7 C14 C12 . . 119.8(3) ?
N2 C14 C12 . . 116.9(3) ?
N3 C15 C16 . . 119.7(3) ?
N3 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C20 C16 C17 . . 118.1(3) ?
C20 C16 C15 . . 119.0(3) ?
C17 C16 C15 . . 122.9(3) ?
C18 C17 C16 . . 117.8(3) ?
C18 C17 H17 . . 121.1 ?
C16 C17 H17 . . 121.1 ?
C19 C18 C17 . . 119.7(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
N4 C19 C18 . . 123.0(3) ?
N4 C19 H19 . . 118.5 ?
C18 C19 H19 . . 118.5 ?
N4 C20 C16 . . 123.5(3) ?
N4 C20 H20 . . 118.3 ?
C16 C20 H20 . . 118.3 ?
C25 C21 C22 . . 116.9(4) ?
C25 C21 H21 . . 121.6 ?
C22 C21 H21 . . 121.6 ?
C23 C22 C21 . . 117.7(4) ?
C23 C22 H22 . . 121.2 ?
C21 C22 H22 . . 121.2 ?
N6 C23 C22 . . 124.8(4) ?
N6 C23 H23 . . 117.6 ?
C22 C23 H23 . . 117.6 ?
N6 C24 C25 . . 122.7(4) ?
N6 C24 H24 . . 118.6 ?
C25 C24 H24 . . 118.6 ?
C21 C25 C24 . . 120.6(4) ?
C21 C25 C26 . . 124.0(5) ?
C24 C25 C26 . . 115.5(5) ?
N7 C26 O8 . . 125.7(5) ?
N7 C26 C25 . . 121.2(5) ?
O8 C26 C25 . . 113.0(6) ?




####################################################################### 
# 
# 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_AD39R
_database_code_depnum_ccdc_archive 'CCDC 2014941'
loop_
_audit_author_name
_audit_author_address
'Dr.Eringathodi suresh'
;CSIR Central Salt and Marine Chemicals Research Institute
India
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MOF
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 N5 O8 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         518.74

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8794(12)
_cell_length_b                   10.0399(12)
_cell_length_c                   12.3173(15)
_cell_angle_alpha                105.888(4)
_cell_angle_beta                 109.488(4)
_cell_angle_gamma                103.602(4)
_cell_volume                     1033.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.3048
_cell_measurement_theta_max      30.5482
_cell_measurement_temperature    142.(2)

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.081
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528

_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_process_details   'BRUKER SADABS'


_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_T_max  0.9060

_exptl_special_details           
;
;

_diffrn_ambient_temperature      142.(2)

_diffrn_source                   ?
_diffrn_source_type              'MICRO FOCUS TUBE'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            38367
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_full        30.57
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6351
_reflns_number_gt                5463
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0701
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         6351
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+0.5414P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_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'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.34438(2) 0.59920(2) -0.04100(2) 0.01287(5) Uani d . . . 1 . .
O O1 0.21638(12) 0.39414(11) -0.06346(11) 0.0183(2) Uani d . . . 1 . .
O O2 0.42060(12) 0.32825(13) -0.01045(11) 0.0225(2) Uani d . . . 1 . .
O O3 0.34599(13) -0.19419(13) -0.05327(11) 0.0217(2) Uani d . . . 1 . .
O O4 0.11793(15) -0.34485(12) -0.09363(12) 0.0258(3) Uani d . . . 1 . .
O O5 -0.29207(13) 0.03218(13) -0.19892(12) 0.0248(3) Uani d . . . 1 . .
O O6 -0.32476(13) -0.20131(13) -0.25642(12) 0.0278(3) Uani d . . . 1 . .
O O7 0.74321(17) 0.92907(16) 0.56970(12) 0.0372(3) Uani d . . . 1 . .
O O8 0.61199(16) 1.10340(16) 0.23966(14) 0.0303(3) Uani d . . . 1 . .
N N1 0.37874(14) 0.67261(14) 0.14905(12) 0.0168(2) Uani d . . . 1 . .
N N2 0.77451(17) 1.02546(17) 0.42893(14) 0.0255(3) Uani d . . . 1 . .
N N3 0.91229(17) 1.13488(16) 0.51613(14) 0.0263(3) Uani d . . . 1 . .
N N4 1.30173(15) 1.50574(14) 0.76739(13) 0.0186(3) Uani d . . . 1 . .
N N5 -0.24262(14) -0.06935(15) -0.21036(12) 0.0178(3) Uani d . . . 1 . .
C C1 0.27994(15) 0.30196(15) -0.04918(13) 0.0126(3) Uani d . . . 1 . .
C C2 0.17505(15) 0.14667(15) -0.08349(13) 0.0116(2) Uani d . . . 1 . .
C C3 0.01656(16) 0.11194(15) -0.13213(14) 0.0131(3) Uani d . . . 1 . .
C C4 -0.07633(15) -0.03189(15) -0.16317(13) 0.0135(3) Uani d . . . 1 . .
C C5 -0.01917(17) -0.14191(15) -0.14822(14) 0.0146(3) Uani d . . . 1 . .
C C6 0.13916(17) -0.10588(15) -0.09937(14) 0.0145(3) Uani d . . . 1 . .
C C7 0.23583(16) 0.03778(16) -0.06738(14) 0.0137(3) Uani d . . . 1 . .
C C8 0.20361(19) -0.22391(17) -0.08104(15) 0.0190(3) Uani d . . . 1 . .
C C9 0.26515(19) 0.62219(19) 0.18121(17) 0.0231(3) Uani d . . . 1 . .
C C10 0.2844(2) 0.6676(2) 0.30362(19) 0.0306(4) Uani d . . . 1 . .
C C11 0.4243(2) 0.7676(2) 0.39715(17) 0.0285(4) Uani d . . . 1 . .
C C12 0.54168(18) 0.82302(17) 0.36483(15) 0.0208(3) Uani d . . . 1 . .
C C13 0.51319(18) 0.77211(17) 0.24017(15) 0.0179(3) Uani d . . . 1 . .
C C14 0.6951(2) 0.93077(19) 0.46562(16) 0.0242(3) Uani d . . . 1 . .
C C15 0.9848(2) 1.2117(2) 0.47297(17) 0.0296(4) Uani d . . . 1 . .
C C16 1.12966(19) 1.33609(19) 0.55801(16) 0.0254(3) Uani d . . . 1 . .
C C17 1.16914(18) 1.39475(18) 0.68499(16) 0.0209(3) Uani d . . . 1 . .
C C18 1.2320(2) 1.3978(2) 0.51467(18) 0.0339(4) Uani d . . . 1 . .
C C19 1.3679(2) 1.5125(2) 0.59908(19) 0.0346(4) Uani d . . . 1 . .
C C20 1.3991(2) 1.56248(19) 0.72373(17) 0.0253(3) Uani d . . . 1 . .
H H3 -0.025(2) 0.182(2) -0.1447(18) 0.022(5) Uiso d . . . 1 . .
H H2A 0.726(3) 1.039(3) 0.363(2) 0.042(7) Uiso d . . . 1 . .
H H5 -0.085(2) -0.238(2) -0.1688(18) 0.020(5) Uiso d . . . 1 . .
H H7 0.340(2) 0.063(2) -0.0341(18) 0.021(5) Uiso d . . . 1 . .
H H9 0.171(2) 0.554(2) 0.1123(19) 0.023(5) Uiso d . . . 1 . .
H H8A 0.615(3) 1.124(3) 0.177(3) 0.062(9) Uiso d . . . 1 . .
H H8B 0.522(4) 1.072(3) 0.224(3) 0.077(10) Uiso d . . . 1 . .
H H10 0.200(3) 0.630(3) 0.319(2) 0.045(7) Uiso d . . . 1 . .
H H11 0.442(2) 0.803(2) 0.484(2) 0.034(6) Uiso d . . . 1 . .
H H13 0.591(2) 0.807(2) 0.2156(17) 0.020(5) Uiso d . . . 1 . .
H H15 0.940(3) 1.191(3) 0.382(2) 0.039(6) Uiso d . . . 1 . .
H H17 1.102(2) 1.356(2) 0.7196(17) 0.020(5) Uiso d . . . 1 . .
H H18 1.203(3) 1.362(3) 0.427(2) 0.052(7) Uiso d . . . 1 . .
H H19 1.437(3) 1.557(3) 0.571(2) 0.052(7) Uiso d . . . 1 . .
H H20 1.492(2) 1.643(2) 0.7848(19) 0.028(5) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 2.0358(10) ?
Zn1 O2 2_665 2.0720(11) ?
Zn1 O3 1_565 2.1175(11) ?
Zn1 N1 . 2.1320(14) ?
Zn1 N4 1_444 2.1369(14) ?
Zn1 O4 1_565 2.3587(13) ?
Zn1 C8 1_565 2.5525(15) ?
O1 C1 . 1.2532(17) ?
O2 C1 . 1.2428(17) ?
O3 C8 . 1.269(2) ?
O4 C8 . 1.2413(19) ?
O5 N5 . 1.2244(17) ?
O6 N5 . 1.2293(16) ?
O7 C14 . 1.216(2) ?
O8 H8A . 0.86(3) ?
O8 H8B . 0.80(3) ?
N1 C13 . 1.3376(19) ?
N1 C9 . 1.346(2) ?
N2 C14 . 1.358(2) ?
N2 N3 . 1.3742(19) ?
N2 H2A . 0.86(2) ?
N3 C15 . 1.268(2) ?
N4 C20 . 1.340(2) ?
N4 C17 . 1.3397(19) ?
N5 C4 . 1.4597(18) ?
C1 C2 . 1.5068(18) ?
C2 C3 . 1.3911(19) ?
C2 C7 . 1.3939(19) ?
C3 C4 . 1.3834(19) ?
C3 H3 . 0.912(19) ?
C4 C5 . 1.3814(19) ?
C5 C6 . 1.388(2) ?
C5 H5 . 0.937(19) ?
C6 C7 . 1.3920(19) ?
C6 C8 . 1.505(2) ?
C7 H7 . 0.910(19) ?
C9 C10 . 1.382(3) ?
C9 H9 . 0.96(2) ?
C10 C11 . 1.377(3) ?
C10 H10 . 0.93(2) ?
C11 C12 . 1.392(2) ?
C11 H11 . 0.97(2) ?
C12 C13 . 1.383(2) ?
C12 C14 . 1.499(2) ?
C13 H13 . 0.949(19) ?
C15 C16 . 1.466(2) ?
C15 H15 . 1.00(2) ?
C16 C17 . 1.388(2) ?
C16 C18 . 1.392(3) ?
C17 H17 . 0.968(19) ?
C18 C19 . 1.377(3) ?
C18 H18 . 0.95(3) ?
C19 C20 . 1.376(3) ?
C19 H19 . 0.94(3) ?
C20 H20 . 0.96(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 . 2_665 124.29(4) ?
O1 Zn1 O3 . 1_565 146.99(4) ?
O2 Zn1 O3 2_665 1_565 88.68(5) ?
O1 Zn1 N1 . . 87.58(5) ?
O2 Zn1 N1 2_665 . 91.71(5) ?
O3 Zn1 N1 1_565 . 93.58(5) ?
O1 Zn1 N4 . 1_444 87.38(5) ?
O2 Zn1 N4 2_665 1_444 90.29(5) ?
O3 Zn1 N4 1_565 1_444 91.20(5) ?
N1 Zn1 N4 . 1_444 174.86(5) ?
O1 Zn1 O4 . 1_565 88.41(4) ?
O2 Zn1 O4 2_665 1_565 147.30(4) ?
O3 Zn1 O4 1_565 1_565 58.65(4) ?
N1 Zn1 O4 . 1_565 89.19(5) ?
N4 Zn1 O4 1_444 1_565 91.69(5) ?
O1 Zn1 C8 . 1_565 117.34(5) ?
O2 Zn1 C8 2_665 1_565 118.37(5) ?
O3 Zn1 C8 1_565 1_565 29.71(5) ?
N1 Zn1 C8 . 1_565 91.21(5) ?
N4 Zn1 C8 1_444 1_565 92.01(5) ?
O4 Zn1 C8 1_565 1_565 28.94(5) ?
C1 O1 Zn1 . . 119.40(9) ?
C1 O2 Zn1 . 2_665 169.84(11) ?
C8 O3 Zn1 . 1_545 94.49(9) ?
C8 O4 Zn1 . 1_545 84.23(10) ?
H8A O8 H8B . . 104.(3) ?
C13 N1 C9 . . 117.74(14) ?
C13 N1 Zn1 . . 121.11(11) ?
C9 N1 Zn1 . . 121.14(11) ?
C14 N2 N3 . . 118.84(15) ?
C14 N2 H2A . . 119.4(16) ?
N3 N2 H2A . . 117.5(16) ?
C15 N3 N2 . . 115.01(15) ?
C20 N4 C17 . . 117.78(15) ?
C20 N4 Zn1 . 1_666 121.84(11) ?
C17 N4 Zn1 . 1_666 120.17(11) ?
O5 N5 O6 . . 123.76(13) ?
O5 N5 C4 . . 118.29(12) ?
O6 N5 C4 . . 117.92(13) ?
O2 C1 O1 . . 125.41(13) ?
O2 C1 C2 . . 118.18(12) ?
O1 C1 C2 . . 116.41(12) ?
C3 C2 C7 . . 119.95(13) ?
C3 C2 C1 . . 119.63(12) ?
C7 C2 C1 . . 120.42(12) ?
C4 C3 C2 . . 118.09(13) ?
C4 C3 H3 . . 121.2(12) ?
C2 C3 H3 . . 120.7(12) ?
C5 C4 C3 . . 123.16(13) ?
C5 C4 N5 . . 117.86(12) ?
C3 C4 N5 . . 118.95(12) ?
C4 C5 C6 . . 118.24(13) ?
C4 C5 H5 . . 121.5(11) ?
C6 C5 H5 . . 120.3(11) ?
C5 C6 C7 . . 120.03(13) ?
C5 C6 C8 . . 118.98(13) ?
C7 C6 C8 . . 120.99(13) ?
C6 C7 C2 . . 120.54(13) ?
C6 C7 H7 . . 121.0(12) ?
C2 C7 H7 . . 118.4(12) ?
O4 C8 O3 . . 122.62(14) ?
O4 C8 C6 . . 119.93(14) ?
O3 C8 C6 . . 117.45(13) ?
O4 C8 Zn1 . 1_545 66.84(8) ?
O3 C8 Zn1 . 1_545 55.80(7) ?
C6 C8 Zn1 . 1_545 173.18(11) ?
N1 C9 C10 . . 122.34(15) ?
N1 C9 H9 . . 114.3(12) ?
C10 C9 H9 . . 123.4(12) ?
C11 C10 C9 . . 119.54(16) ?
C11 C10 H10 . . 122.4(15) ?
C9 C10 H10 . . 118.1(15) ?
C10 C11 C12 . . 118.66(17) ?
C10 C11 H11 . . 122.2(13) ?
C12 C11 H11 . . 119.1(13) ?
C13 C12 C11 . . 118.25(15) ?
C13 C12 C14 . . 122.39(15) ?
C11 C12 C14 . . 119.32(15) ?
N1 C13 C12 . . 123.44(15) ?
N1 C13 H13 . . 116.5(11) ?
C12 C13 H13 . . 120.0(12) ?
O7 C14 N2 . . 124.08(16) ?
O7 C14 C12 . . 121.76(16) ?
N2 C14 C12 . . 114.14(14) ?
N3 C15 C16 . . 119.87(16) ?
N3 C15 H15 . . 120.0(13) ?
C16 C15 H15 . . 120.0(13) ?
C17 C16 C18 . . 118.10(16) ?
C17 C16 C15 . . 120.50(16) ?
C18 C16 C15 . . 121.40(17) ?
N4 C17 C16 . . 123.08(15) ?
N4 C17 H17 . . 115.7(11) ?
C16 C17 H17 . . 121.2(12) ?
C19 C18 C16 . . 118.94(18) ?
C19 C18 H18 . . 122.7(15) ?
C16 C18 H18 . . 118.3(15) ?
C20 C19 C18 . . 119.19(17) ?
C20 C19 H19 . . 121.0(16) ?
C18 C19 H19 . . 119.8(16) ?
N4 C20 C19 . . 122.90(16) ?
N4 C20 H20 . . 115.8(12) ?
C19 C20 H20 . . 121.3(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 N2 N3 C15 . . . . 175.03(18) ?
Zn1 O2 C1 O1 2_665 . . . -27.5(7) ?
Zn1 O2 C1 C2 2_665 . . . 151.9(6) ?
Zn1 O1 C1 O2 . . . . 7.1(2) ?
Zn1 O1 C1 C2 . . . . -172.28(9) ?
O2 C1 C2 C3 . . . . -177.29(14) ?
O1 C1 C2 C3 . . . . 2.1(2) ?
O2 C1 C2 C7 . . . . 2.4(2) ?
O1 C1 C2 C7 . . . . -178.19(13) ?
C7 C2 C3 C4 . . . . 0.0(2) ?
C1 C2 C3 C4 . . . . 179.69(13) ?
C2 C3 C4 C5 . . . . 0.0(2) ?
C2 C3 C4 N5 . . . . 177.94(13) ?
O5 N5 C4 C5 . . . . 164.51(14) ?
O6 N5 C4 C5 . . . . -13.6(2) ?
O5 N5 C4 C3 . . . . -13.6(2) ?
O6 N5 C4 C3 . . . . 168.30(14) ?
C3 C4 C5 C6 . . . . 0.2(2) ?
N5 C4 C5 C6 . . . . -177.82(13) ?
C4 C5 C6 C7 . . . . -0.3(2) ?
C4 C5 C6 C8 . . . . 179.30(14) ?
C5 C6 C7 C2 . . . . 0.3(2) ?
C8 C6 C7 C2 . . . . -179.31(14) ?
C3 C2 C7 C6 . . . . -0.1(2) ?
C1 C2 C7 C6 . . . . -179.80(13) ?
Zn1 O4 C8 O3 1_545 . . . 1.21(16) ?
Zn1 O4 C8 C6 1_545 . . . -179.04(14) ?
Zn1 O3 C8 O4 1_545 . . . -1.35(17) ?
Zn1 O3 C8 C6 1_545 . . . 178.90(12) ?
C5 C6 C8 O4 . . . . -9.6(2) ?
C7 C6 C8 O4 . . . . 170.03(15) ?
C5 C6 C8 O3 . . . . 170.20(14) ?
C7 C6 C8 O3 . . . . -10.2(2) ?
C13 N1 C9 C10 . . . . -1.2(2) ?
Zn1 N1 C9 C10 . . . . 179.85(14) ?
N1 C9 C10 C11 . . . . -0.2(3) ?
C9 C10 C11 C12 . . . . 1.6(3) ?
C10 C11 C12 C13 . . . . -1.5(3) ?
C10 C11 C12 C14 . . . . -179.40(17) ?
C9 N1 C13 C12 . . . . 1.3(2) ?
Zn1 N1 C13 C12 . . . . -179.77(12) ?
C11 C12 C13 N1 . . . . 0.1(2) ?
C14 C12 C13 N1 . . . . 177.90(15) ?
N3 N2 C14 O7 . . . . -5.7(3) ?
N3 N2 C14 C12 . . . . 175.95(15) ?
C13 C12 C14 O7 . . . . -148.29(18) ?
C11 C12 C14 O7 . . . . 29.5(3) ?
C13 C12 C14 N2 . . . . 30.1(2) ?
C11 C12 C14 N2 . . . . -152.08(17) ?
N2 N3 C15 C16 . . . . 177.13(17) ?
N3 C15 C16 C17 . . . . -16.4(3) ?
N3 C15 C16 C18 . . . . 163.0(2) ?
C20 N4 C17 C16 . . . . 0.5(2) ?
Zn1 N4 C17 C16 1_666 . . . 175.39(13) ?
C18 C16 C17 N4 . . . . -1.2(3) ?
C15 C16 C17 N4 . . . . 178.21(17) ?
C17 C16 C18 C19 . . . . 0.8(3) ?
C15 C16 C18 C19 . . . . -178.6(2) ?
C16 C18 C19 C20 . . . . 0.2(3) ?
C17 N4 C20 C19 . . . . 0.5(3) ?
Zn1 N4 C20 C19 1_666 . . . -174.22(16) ?
C18 C19 C20 N4 . . . . -0.9(3) ?



