# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_2017031706_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1542777'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-03-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 N6 O8 Zn, H2 O'
_chemical_formula_sum            'C34 H25 N6 O9 Zn'
_chemical_formula_weight         726.97
_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.3666(16)
_cell_length_b                   14.999(2)
_cell_length_c                   22.353(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.602(9)
_cell_angle_gamma                90
_cell_volume                     3719.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0724 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.8546. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23490
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.039
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.648
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3743
_reflns_number_total             6511
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      0.958
_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)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C20(H20)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C19(H19), C12(H12), C4(H4), C7(H7), C3(H3), C16(H16),
 C13(H13), C6(H6), C29(H29), C22(H22), C15(H15), C18(H18), C30(H30), C33(H33),
 C32(H32), C26(H26), C25(H25), C23(H23)
4.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn01 Zn 0.46276(4) 0.85350(3) 0.51667(2) 0.03694(16) Uani 1 1 d . U . . .
O1 O 0.6133(2) 0.85068(17) 0.48898(12) 0.0475(7) Uani 1 1 d . U . . .
N003 N 1.1491(2) 0.87882(19) 0.38335(13) 0.0332(7) Uani 1 1 d . U . . .
O4 O 1.0001(2) 1.05610(17) 0.08078(11) 0.0501(7) Uani 1 1 d . U . . .
N005 N 1.3144(2) 0.8837(2) 0.45323(13) 0.0366(7) Uani 1 1 d . U . . .
O2 O 0.5357(2) 0.75133(18) 0.41721(12) 0.0560(8) Uani 1 1 d . U . . .
N007 N 0.4457(3) 0.7317(2) 0.55224(14) 0.0425(8) Uani 1 1 d . U . . .
O9 O 0.4202(3) 0.5889(2) 0.42823(13) 0.0705(9) Uani 1 1 d . U . . .
H9A H 0.4262 0.5889 0.4668 0.106 Uiso 1 1 d G . . . .
H9B H 0.4564 0.6342 0.4181 0.106 Uiso 1 1 d G . . . .
O3 O 0.8312(3) 1.1008(2) 0.10532(13) 0.0717(9) Uani 1 1 d . U . . .
N00A N 1.1589(3) 0.9651(2) 0.40208(15) 0.0508(9) Uani 1 1 d . U . . .
N00B N 0.3756(3) 0.6203(2) 0.59592(14) 0.0439(8) Uani 1 1 d . U . . .
C8 C 1.0422(3) 0.8458(2) 0.33948(15) 0.0372(9) Uani 1 1 d . U . . .
H8 H 1.0627 0.7863 0.3267 0.045 Uiso 1 1 calc R . . . .
C10 C 1.2586(3) 0.9637(3) 0.44401(17) 0.0434(10) Uani 1 1 d . U . . .
H10 H 1.2893 1.0143 0.4661 0.052 Uiso 1 1 calc R . . . .
C9 C 1.2417(3) 0.8308(3) 0.41372(16) 0.0371(9) Uani 1 1 d . U . . .
H9 H 1.2536 0.7703 0.4082 0.045 Uiso 1 1 calc R . . . .
N00F N 0.4804(3) 0.5893(2) 0.58238(15) 0.0565(9) Uani 1 1 d . U . . .
C5 C 0.9348(3) 0.8341(2) 0.36868(16) 0.0343(9) Uani 1 1 d . U . . .
C11 C 1.0147(3) 0.9031(2) 0.28197(16) 0.0373(9) Uani 1 1 d . U . . .
O7 O 0.6945(3) 0.3312(2) 0.82214(16) 0.0900(11) Uani 1 1 d . U . . .
C2 C 0.7288(3) 0.8128(2) 0.41672(17) 0.0363(9) Uani 1 1 d . U . . .
O8 O 0.7284(3) 0.4673(2) 0.85927(15) 0.0914(11) Uani 1 1 d . U . . .
C1 C 0.6174(3) 0.8029(3) 0.44165(18) 0.0401(9) Uani 1 1 d . U . . .
C14 C 0.9581(3) 1.0030(2) 0.17402(17) 0.0415(9) Uani 1 1 d . U . . .
C19 C 0.3577(3) 0.7039(3) 0.57840(16) 0.0429(10) Uani 1 1 d . U . . .
H19 H 0.2928 0.7386 0.5836 0.051 Uiso 1 1 calc R . . . .
C17 C 0.9258(4) 1.0566(3) 0.11570(18) 0.0468(10) Uani 1 1 d . U . . .
C12 C 1.0726(3) 0.8881(3) 0.23518(18) 0.0505(11) Uani 1 1 d . U . . .
H12 H 1.1311 0.8439 0.2395 0.061 Uiso 1 1 calc R . . . .
C4 C 0.9319(3) 0.8636(3) 0.42713(17) 0.0500(11) Uani 1 1 d . U . . .
H4 H 0.9995 0.8912 0.4508 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7316(3) 0.7827(2) 0.35855(17) 0.0448(10) Uani 1 1 d . U . . .
H7 H 0.6638 0.7555 0.3348 0.054 Uiso 1 1 calc R . . . .
O6 O -0.1044(3) 0.2854(3) 0.4904(2) 0.1141(14) Uani 1 1 d . U . . .
C20 C 0.3027(3) 0.5641(2) 0.62765(17) 0.0442(10) Uani 1 1 d . U . . .
H20 H 0.2503 0.6038 0.6450 0.053 Uiso 1 1 calc R . . . .
C21 C 0.2224(3) 0.5007(3) 0.58522(18) 0.0460(10) Uani 1 1 d . U . . .
C28 C 0.3894(3) 0.5201(3) 0.68125(17) 0.0470(10) Uani 1 1 d . U . . .
C3 C 0.8297(3) 0.8528(3) 0.45099(17) 0.0499(11) Uani 1 1 d . U . . .
H3 H 0.8298 0.8728 0.4904 0.060 Uiso 1 1 calc R . . . .
C16 C 0.9281(4) 0.9681(3) 0.27427(19) 0.0601(13) Uani 1 1 d . U . . .
H16 H 0.8888 0.9800 0.3058 0.072 Uiso 1 1 calc R . . . .
C13 C 1.0459(3) 0.9376(3) 0.18164(18) 0.0514(11) Uani 1 1 d . U . . .
H13 H 1.0871 0.9269 0.1507 0.062 Uiso 1 1 calc R . . . .
C31 C 0.5686(4) 0.4485(3) 0.77285(18) 0.0533(11) Uani 1 1 d . U . . .
C6 C 0.8336(3) 0.7925(3) 0.33529(17) 0.0482(11) Uani 1 1 d . U . . .
H6 H 0.8341 0.7707 0.2964 0.058 Uiso 1 1 calc R . . . .
C29 C 0.4219(4) 0.4316(3) 0.67945(19) 0.0585(11) Uani 1 1 d . U . . .
H29 H 0.3832 0.3955 0.6472 0.070 Uiso 1 1 calc R . . . .
C22 C 0.1298(4) 0.4599(3) 0.6061(2) 0.0613(12) Uani 1 1 d . U . . .
H22 H 0.1195 0.4722 0.6454 0.074 Uiso 1 1 calc R . . . .
C24 C 0.0672(4) 0.3809(3) 0.5114(2) 0.0649(12) Uani 1 1 d . U . . .
C15 C 0.8982(4) 1.0162(3) 0.22062(19) 0.0611(12) Uani 1 1 d . U . . .
H15 H 0.8367 1.0583 0.2158 0.073 Uiso 1 1 calc R . . . .
C34 C 0.6701(4) 0.4098(4) 0.8209(2) 0.0637(12) Uani 1 1 d . U . . .
C18 C 0.5181(4) 0.6588(3) 0.55665(19) 0.0532(11) Uani 1 1 d . U . . .
H18 H 0.5892 0.6583 0.5424 0.064 Uiso 1 1 calc R . . . .
C30 C 0.5102(4) 0.3967(3) 0.7246(2) 0.0621(12) Uani 1 1 d . U . . .
H30 H 0.5313 0.3370 0.7228 0.075 Uiso 1 1 calc R . . . .
C33 C 0.4441(4) 0.5725(3) 0.7296(2) 0.0728(14) Uani 1 1 d . U . . .
H33 H 0.4207 0.6316 0.7318 0.087 Uiso 1 1 calc R . . . .
C32 C 0.5353(4) 0.5366(3) 0.7755(2) 0.0745(13) Uani 1 1 d . U . . .
H32 H 0.5736 0.5722 0.8079 0.089 Uiso 1 1 calc R . . . .
C26 C 0.2346(4) 0.4826(3) 0.5265(2) 0.0599(12) Uani 1 1 d . U . . .
H26 H 0.2945 0.5109 0.5111 0.072 Uiso 1 1 calc R . . . .
C25 C 0.1581(4) 0.4225(3) 0.4900(2) 0.0707(13) Uani 1 1 d . U . . .
H25 H 0.1682 0.4101 0.4507 0.085 Uiso 1 1 calc R . . . .
C23 C 0.0527(4) 0.4012(3) 0.5695(2) 0.0726(14) Uani 1 1 d . U . . .
H23 H -0.0096 0.3751 0.5842 0.087 Uiso 1 1 calc R . . . .
C27 C -0.0175(6) 0.3151(4) 0.4739(3) 0.0914(17) Uani 1 1 d . U . . .
O5 O 0.0103(4) 0.2969(3) 0.4217(2) 0.1552(19) Uani 1 1 d . U . . .
H5 H 0.0163 0.2428 0.4182 0.233 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
Zn01 O1 1.942(2) . ?
Zn01 O4 1.951(2) 4_576 ?
Zn01 N005 2.004(3) 1_455 ?
Zn01 N007 2.018(3) . ?
O1 C1 1.287(4) . ?
N003 N00A 1.357(4) . ?
N003 C8 1.471(4) . ?
N003 C9 1.332(4) . ?
O4 Zn01 1.951(2) 4_675 ?
O4 C17 1.269(4) . ?
N005 Zn01 2.004(3) 1_655 ?
N005 C10 1.352(4) . ?
N005 C9 1.331(4) . ?
O2 C1 1.239(4) . ?
N007 C19 1.331(4) . ?
N007 C18 1.360(5) . ?
O9 H9A 0.8495 . ?
O9 H9B 0.8500 . ?
O3 C17 1.241(4) . ?
N00A C10 1.304(4) . ?
N00B N00F 1.372(4) . ?
N00B C19 1.316(4) . ?
N00B C20 1.469(4) . ?
C8 H8 0.9800 . ?
C8 C5 1.515(4) . ?
C8 C11 1.521(5) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
N00F C18 1.307(5) . ?
C5 C4 1.387(5) . ?
C5 C6 1.376(5) . ?
C11 C12 1.371(5) . ?
C11 C16 1.369(5) . ?
O7 C34 1.209(5) . ?
C2 C1 1.498(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.371(5) . ?
O8 C34 1.292(5) . ?
C14 C17 1.507(5) . ?
C14 C13 1.383(5) . ?
C14 C15 1.377(5) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(5) . ?
O6 C27 1.211(7) . ?
C20 H20 0.9800 . ?
C20 C21 1.503(5) . ?
C20 C28 1.525(5) . ?
C21 C22 1.384(5) . ?
C21 C26 1.377(5) . ?
C28 C29 1.381(5) . ?
C28 C33 1.370(5) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.377(5) . ?
C13 H13 0.9300 . ?
C31 C34 1.511(6) . ?
C31 C30 1.376(6) . ?
C31 C32 1.379(6) . ?
C6 H6 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.364(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(6) . ?
C24 C25 1.378(6) . ?
C24 C23 1.378(6) . ?
C24 C27 1.501(7) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.397(6) . ?
C32 H32 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.387(6) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C27 O5 1.303(7) . ?
O5 H5 0.8200 . ?

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 Zn01 O4 100.58(11) . 4_576 ?
O1 Zn01 N005 116.30(11) . 1_455 ?
O1 Zn01 N007 105.84(12) . . ?
O4 Zn01 N005 112.17(12) 4_576 1_455 ?
O4 Zn01 N007 111.33(11) 4_576 . ?
N005 Zn01 N007 110.17(12) 1_455 . ?
C1 O1 Zn01 117.8(2) . . ?
N00A N003 C8 121.8(3) . . ?
C9 N003 N00A 110.8(3) . . ?
C9 N003 C8 127.1(3) . . ?
C17 O4 Zn01 112.4(2) . 4_675 ?
C10 N005 Zn01 127.1(3) . 1_655 ?
C9 N005 Zn01 129.7(3) . 1_655 ?
C9 N005 C10 103.0(3) . . ?
C19 N007 Zn01 127.1(3) . . ?
C19 N007 C18 102.6(3) . . ?
C18 N007 Zn01 130.4(3) . . ?
H9A O9 H9B 109.5 . . ?
C10 N00A N003 101.9(3) . . ?
N00F N00B C20 121.3(3) . . ?
C19 N00B N00F 110.0(3) . . ?
C19 N00B C20 128.6(3) . . ?
N003 C8 H8 106.6 . . ?
N003 C8 C5 112.2(3) . . ?
N003 C8 C11 111.2(3) . . ?
C5 C8 H8 106.6 . . ?
C5 C8 C11 113.2(3) . . ?
C11 C8 H8 106.6 . . ?
N005 C10 H10 122.3 . . ?
N00A C10 N005 115.4(4) . . ?
N00A C10 H10 122.3 . . ?
N003 C9 H9 125.6 . . ?
N005 C9 N003 108.9(3) . . ?
N005 C9 H9 125.6 . . ?
C18 N00F N00B 102.2(3) . . ?
C4 C5 C8 123.8(3) . . ?
C6 C5 C8 118.4(3) . . ?
C6 C5 C4 117.8(3) . . ?
C12 C11 C8 120.6(3) . . ?
C16 C11 C8 121.2(3) . . ?
C16 C11 C12 118.2(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C7 118.7(3) . . ?
O1 C1 C2 115.8(3) . . ?
O2 C1 O1 123.5(3) . . ?
O2 C1 C2 120.7(4) . . ?
C13 C14 C17 121.2(3) . . ?
C15 C14 C17 120.7(4) . . ?
C15 C14 C13 118.1(3) . . ?
N007 C19 H19 124.9 . . ?
N00B C19 N007 110.3(3) . . ?
N00B C19 H19 124.9 . . ?
O4 C17 C14 117.4(4) . . ?
O3 C17 O4 123.6(4) . . ?
O3 C17 C14 119.0(4) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
N00B C20 H20 107.3 . . ?
N00B C20 C21 112.8(3) . . ?
N00B C20 C28 106.9(3) . . ?
C21 C20 H20 107.3 . . ?
C21 C20 C28 115.0(3) . . ?
C28 C20 H20 107.3 . . ?
C22 C21 C20 118.0(4) . . ?
C26 C21 C20 123.6(3) . . ?
C26 C21 C22 118.4(4) . . ?
C29 C28 C20 121.6(4) . . ?
C33 C28 C20 118.4(4) . . ?
C33 C28 C29 119.7(4) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C16 H16 119.4 . . ?
C11 C16 C15 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C30 C31 C34 120.2(4) . . ?
C30 C31 C32 119.0(4) . . ?
C32 C31 C34 120.8(4) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C25 C24 C27 122.8(5) . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 C27 118.6(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
O7 C34 O8 123.6(5) . . ?
O7 C34 C31 121.7(5) . . ?
O8 C34 C31 114.6(4) . . ?
N007 C18 H18 122.5 . . ?
N00F C18 N007 114.9(3) . . ?
N00F C18 H18 122.5 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C28 C33 H33 120.2 . . ?
C28 C33 C32 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C21 C26 H26 119.7 . . ?
C21 C26 C25 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O6 C27 C24 122.5(6) . . ?
O6 C27 O5 124.7(6) . . ?
O5 C27 C24 112.7(6) . . ?
C27 O5 H5 109.5 . . ?

_platon_squeeze_details          'TITL mo_2017031706_0m_a.res in P2/n'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.033 0.196 0.250 339 81 ' '
2 -0.059 0.804 0.750 339 81 ' '

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20171162-zghy-2_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1813937'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H28 N7 O4 Zn'
_chemical_formula_sum            'C43 H28 N7 O4 Zn'
_chemical_formula_weight         772.09
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                   26.411(3)
_cell_length_b                   9.7562(11)
_cell_length_c                   32.752(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.250(3)
_cell_angle_gamma                90
_cell_volume                     8014.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    205
_cell_measurement_theta_max      21.413
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0732 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.9056. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.624
_diffrn_ambient_temperature      205
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5084
_reflns_number_total             7067
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.691
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.123
_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)+(0.1406P)²+15.0349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-C27 \\sim O4-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O4(0.68) C27(0.68) O3(0.68) O2(0.32) O0AA(0.32) C0AA(0.32)
6.a Ternary CH refined with riding coordinates:
 C34(H34)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C17(H17), C13(H13), C12(H12), C9(H9), C20(H20), C1(H1),
 C25(H25), C4(H4), C10(H10), C41(H41), C42(H42), C19(H19), C36(H36), C14(H14),
 C3(H3), C29(H29), C2(H2), C32(H32), C39(H39), C38(H38), C30(H30), C35(H35),
 C22(H22), C24(H24), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.59023(2) 0.72341(6) 0.39126(2) 0.0352(2) Uani 1 1 d . U . . .
N7 N 0.58462(17) 1.1042(4) 0.85481(13) 0.0402(10) Uani 1 1 d . U . . .
N6 N 0.57890(16) 0.9803(4) 0.79687(12) 0.0379(9) Uani 1 1 d . U . . .
N4 N 0.63010(17) 0.7843(5) 0.45122(13) 0.0417(10) Uani 1 1 d . U . . .
N1 N 0.24263(17) 0.4700(5) 0.31272(16) 0.0498(11) Uani 1 1 d . U . . .
N5 N 0.64949(18) 0.8350(5) 0.52063(13) 0.0466(11) Uani 1 1 d . U . . .
C6 C 0.5628(2) 0.9778(6) 0.85896(16) 0.0419(11) Uani 1 1 d . U . . .
C5 C 0.55905(19) 0.8969(5) 0.82253(16) 0.0388(11) Uani 1 1 d . U . . .
O1 O 0.1342(2) 1.1166(6) 0.3645(2) 0.0895(16) Uani 1 1 d . U . . .
C8 C 0.5857(2) 0.9470(5) 0.75608(15) 0.0395(11) Uani 1 1 d . U . . .
C7 C 0.5935(2) 1.1004(5) 0.81751(15) 0.0387(11) Uani 1 1 d . U . . .
H7 H 0.6084 1.1735 0.8065 0.046 Uiso 1 1 calc R . . . .
C16 C 0.6130(2) 0.7507(5) 0.61774(17) 0.0471(13) Uani 1 1 d . U . . .
H16 H 0.6004 0.6750 0.6294 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6240(2) 0.7370(6) 0.57926(17) 0.0451(13) Uani 1 1 d . U . . .
H17 H 0.6192 0.6519 0.5651 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6083(2) 0.8241(5) 0.75025(15) 0.0392(11) Uani 1 1 d . U . . .
H13 H 0.6164 0.7577 0.7722 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6418(2) 0.8475(6) 0.56187(16) 0.0498(13) Uani 1 1 d . U . . .
C12 C 0.6189(2) 0.7981(5) 0.71244(16) 0.0435(12) Uani 1 1 d . U . . .
H12 H 0.6340 0.7139 0.7084 0.052 Uiso 1 1 calc R . . . .
O1AA O 0.1198(2) 0.9708(6) 0.40869(18) 0.0915(16) Uani 1 1 d . U . . .
C26 C 0.6789(2) 0.8525(6) 0.46412(17) 0.0481(13) Uani 1 1 d . U . . .
C15 C 0.6206(2) 0.8776(6) 0.63945(16) 0.0482(13) Uani 1 1 d . U . . .
C9 C 0.5716(2) 1.0424(6) 0.72359(16) 0.0495(14) Uani 1 1 d . U . . .
H9 H 0.5548 1.1244 0.7271 0.059 Uiso 1 1 calc R . . . .
C20 C 0.6146(2) 0.7771(6) 0.48566(16) 0.0416(12) Uani 1 1 d . U . . .
H20 H 0.5825 0.7358 0.4859 0.050 Uiso 1 1 calc R . . . .
C40 C 0.1712(2) 0.9005(7) 0.3612(2) 0.0568(14) Uani 1 1 d . U . . .
C11 C 0.6072(2) 0.8983(6) 0.67973(16) 0.0463(13) Uani 1 1 d . U . . .
C1 C 0.5454(2) 0.9269(7) 0.89190(19) 0.0567(15) Uani 1 1 d . U . . .
H1 H 0.5473 0.9793 0.9164 0.068 Uiso 1 1 calc R . . . .
C21 C 0.6917(2) 0.8867(7) 0.50747(17) 0.0561(15) Uani 1 1 d . U . . .
C28 C 0.4302(3) 0.6373(6) 0.3716(3) 0.0697(17) Uani 1 1 d . U . . .
C25 C 0.7132(2) 0.8858(8) 0.4411(2) 0.0643(17) Uani 1 1 d . U . . .
H25 H 0.7043 0.8664 0.4116 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5374(2) 0.7667(6) 0.8172(2) 0.0524(14) Uani 1 1 d . U . . .
H4 H 0.5340 0.7150 0.7922 0.063 Uiso 1 1 calc R . . . .
C10 C 0.5825(3) 1.0166(6) 0.68564(16) 0.0552(15) Uani 1 1 d . U . . .
H10 H 0.5727 1.0818 0.6634 0.066 Uiso 1 1 calc R . . . .
O4 O 0.5156(3) 0.6731(9) 0.3721(3) 0.067(2) Uani 0.68 1 d D U P A 1
C41 C 0.1745(3) 0.7741(8) 0.3779(2) 0.0624(16) Uani 1 1 d . U . . .
H41 H 0.1572 0.7508 0.3980 0.075 Uiso 1 1 calc R . . . .
C42 C 0.2055(3) 0.6769(7) 0.3637(2) 0.0686(17) Uani 1 1 d . U . . .
H42 H 0.2097 0.5877 0.3751 0.082 Uiso 1 1 calc R . . . .
N3 N 0.2133(3) 0.2695(7) 0.2883(2) 0.089(2) Uani 1 1 d . U . . .
C33 C 0.4074(3) 0.6168(7) 0.3297(3) 0.0716(17) Uani 1 1 d . U . . .
C37 C 0.2294(2) 0.7117(8) 0.3335(3) 0.0714(18) Uani 1 1 d . U . . .
C19 C 0.6511(3) 0.9703(7) 0.58287(18) 0.0674(19) Uani 1 1 d . U . . .
H19 H 0.6648 1.0445 0.5714 0.081 Uiso 1 1 calc R . . . .
C36 C 0.2582(3) 0.3943(7) 0.3465(2) 0.0694(18) Uani 1 1 d . U . . .
H36 H 0.2776 0.4179 0.3749 0.083 Uiso 1 1 calc R . . . .
C43 C 0.1385(3) 1.0111(9) 0.3803(2) 0.0661(16) Uani 1 1 d . U . . .
C14 C 0.6401(3) 0.9842(6) 0.62112(17) 0.0637(18) Uani 1 1 d . U . . .
H14 H 0.6461 1.0694 0.6352 0.076 Uiso 1 1 calc R . . . .
C3 C 0.5213(3) 0.7170(7) 0.8499(2) 0.0667(17) Uani 1 1 d . U . . .
H3 H 0.5071 0.6280 0.8479 0.080 Uiso 1 1 calc R . . . .
C29 C 0.3989(3) 0.6458(7) 0.3986(3) 0.0792(19) Uani 1 1 d . U . . .
H29 H 0.4144 0.6582 0.4284 0.095 Uiso 1 1 calc R . . . .
C31 C 0.3212(3) 0.6148(8) 0.3376(3) 0.082(2) Uani 1 1 d . U . . .
C2 C 0.5253(3) 0.7953(7) 0.8867(2) 0.0676(18) Uani 1 1 d . U . . .
H2 H 0.5138 0.7567 0.9086 0.081 Uiso 1 1 calc R . . . .
C32 C 0.3517(3) 0.6048(8) 0.3127(3) 0.082(2) Uani 1 1 d . U . . .
H32 H 0.3360 0.5892 0.2831 0.098 Uiso 1 1 calc R . . . .
C39 C 0.1949(3) 0.9317(8) 0.3316(3) 0.0745(19) Uani 1 1 d . U . . .
H39 H 0.1917 1.0217 0.3209 0.089 Uiso 1 1 calc R . . . .
C38 C 0.2221(3) 0.8433(9) 0.3170(3) 0.083(2) Uani 1 1 d . U . . .
H38 H 0.2366 0.8689 0.2953 0.100 Uiso 1 1 calc R . . . .
C30 C 0.3439(3) 0.6355(8) 0.3804(3) 0.085(2) Uani 1 1 d . U . . .
H30 H 0.3220 0.6430 0.3981 0.103 Uiso 1 1 calc R . . . .
C35 C 0.2142(3) 0.3988(10) 0.2753(3) 0.084(2) Uani 1 1 d . U . . .
H35 H 0.1992 0.4343 0.2475 0.101 Uiso 1 1 calc R . . . .
C34 C 0.2610(3) 0.6156(7) 0.3123(2) 0.0708(17) Uani 1 1 d . U . . .
H34 H 0.2556 0.6451 0.2823 0.085 Uiso 1 1 calc R . . . .
C22 C 0.7388(3) 0.9531(9) 0.5294(2) 0.080(2) Uani 1 1 d . U . . .
H22 H 0.7470 0.9764 0.5586 0.096 Uiso 1 1 calc R . . . .
C24 C 0.7607(3) 0.9484(10) 0.4628(3) 0.088(3) Uani 1 1 d . U . . .
H24 H 0.7855 0.9680 0.4483 0.106 Uiso 1 1 calc R . . . .
N2 N 0.2402(4) 0.2807(8) 0.3311(3) 0.112(3) Uani 1 1 d . U . . .
C27 C 0.4903(5) 0.6590(11) 0.3974(3) 0.064(2) Uani 0.68 1 d D U P A 1
C23 C 0.7726(3) 0.9830(10) 0.5063(2) 0.093(3) Uani 1 1 d . U . . .
H23 H 0.8048 1.0283 0.5202 0.112 Uiso 1 1 calc R . . . .
O3 O 0.5094(3) 0.6487(13) 0.4371(3) 0.118(3) Uani 0.68 1 d D U P A 1
O2 O 0.5066(6) 0.6482(17) 0.3369(5) 0.072(4) Uani 0.32 1 d . U P A 2
O0AA O 0.5197(6) 0.6956(17) 0.3975(6) 0.060(4) Uani 0.32 1 d . U P A 2
C0AA C 0.4865(9) 0.658(2) 0.3608(8) 0.055(4) Uani 0.32 1 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 N7 2.041(4) 6_575 ?
Zn1 N4 2.005(4) . ?
Zn1 O1 1.960(6) 3_545 ?
Zn1 O4 1.936(9) . ?
Zn1 C43 2.516(8) 3_545 ?
Zn1 O0AA 1.955(17) . ?
N7 Zn1 2.041(4) 6_576 ?
N7 C6 1.386(7) . ?
N7 C7 1.315(6) . ?
N6 C5 1.385(7) . ?
N6 C8 1.440(6) . ?
N6 C7 1.348(7) . ?
N4 C26 1.394(7) . ?
N4 C20 1.317(7) . ?
N1 C36 1.285(8) . ?
N1 C35 1.403(9) . ?
N1 C34 1.502(8) . ?
N5 C18 1.433(7) . ?
N5 C20 1.348(6) . ?
N5 C21 1.408(7) . ?
C6 C5 1.408(7) . ?
C6 C1 1.390(8) . ?
C5 C4 1.382(8) . ?
O1 Zn1 1.960(6) 3_455 ?
O1 C43 1.141(9) . ?
C8 C13 1.379(7) . ?
C8 C9 1.375(7) . ?
C16 C17 1.385(8) . ?
C16 C15 1.410(7) . ?
C17 C18 1.369(8) . ?
C13 C12 1.377(7) . ?
C18 C19 1.365(8) . ?
C12 C11 1.411(7) . ?
O1AA C43 1.246(8) . ?
C26 C21 1.393(8) . ?
C26 C25 1.385(8) . ?
C15 C11 1.483(8) . ?
C15 C14 1.379(8) . ?
C9 C10 1.384(8) . ?
C40 C41 1.340(9) . ?
C40 C43 1.624(10) . ?
C40 C39 1.342(10) . ?
C11 C10 1.369(8) . ?
C1 C2 1.380(9) . ?
C21 C22 1.387(8) . ?
C28 C33 1.331(11) . ?
C28 C29 1.391(11) . ?
C28 C27 1.559(13) . ?
C28 C0AA 1.64(3) . ?
C25 C24 1.377(9) . ?
C4 C3 1.363(9) . ?
O4 C27 1.224(11) . ?
C41 C42 1.423(10) . ?
C42 C37 1.370(10) . ?
N3 C35 1.334(11) . ?
N3 N2 1.364(10) . ?
C33 C32 1.403(10) . ?
C37 C38 1.383(11) . ?
C37 C34 1.557(10) . ?
C19 C14 1.378(9) . ?
C36 N2 1.247(9) . ?
C43 Zn1 2.516(8) 3_455 ?
C3 C2 1.402(10) . ?
C29 C30 1.391(10) . ?
C31 C32 1.317(11) . ?
C31 C30 1.355(12) . ?
C31 C34 1.546(10) . ?
C39 C38 1.307(11) . ?
C22 C23 1.370(10) . ?
C24 C23 1.402(11) . ?
C27 O3 1.244(11) . ?
O2 C0AA 1.08(3) . ?
O0AA C0AA 1.30(3) . ?

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
N7 Zn1 C43 122.8(2) 6_575 3_545 ?
N4 Zn1 N7 104.39(18) . 6_575 ?
N4 Zn1 C43 104.45(19) . 3_545 ?
O1 Zn1 N7 96.9(2) 3_545 6_575 ?
O1 Zn1 N4 113.1(2) 3_545 . ?
O1 Zn1 C43 25.9(2) 3_545 3_545 ?
O4 Zn1 N7 98.0(3) . 6_575 ?
O4 Zn1 N4 124.2(3) . . ?
O4 Zn1 O1 114.0(3) . 3_545 ?
O4 Zn1 C43 104.8(3) . 3_545 ?
O0AA Zn1 N7 106.2(5) . 6_575 ?
O0AA Zn1 N4 99.4(5) . . ?
O0AA Zn1 O1 133.7(5) . 3_545 ?
O0AA Zn1 C43 116.3(5) . 3_545 ?
C6 N7 Zn1 129.2(4) . 6_576 ?
C7 N7 Zn1 124.4(4) . 6_576 ?
C7 N7 C6 105.5(4) . . ?
C5 N6 C8 127.7(4) . . ?
C7 N6 C5 108.0(4) . . ?
C7 N6 C8 124.2(4) . . ?
C26 N4 Zn1 126.2(4) . . ?
C20 N4 Zn1 127.9(4) . . ?
C20 N4 C26 105.7(4) . . ?
C36 N1 C35 113.9(6) . . ?
C36 N1 C34 122.3(6) . . ?
C35 N1 C34 123.1(6) . . ?
C20 N5 C18 125.2(5) . . ?
C20 N5 C21 106.6(4) . . ?
C21 N5 C18 128.1(4) . . ?
N7 C6 C5 109.6(5) . . ?
N7 C6 C1 130.0(5) . . ?
C1 C6 C5 120.4(5) . . ?
N6 C5 C6 104.2(5) . . ?
C4 C5 N6 133.1(5) . . ?
C4 C5 C6 122.6(5) . . ?
C43 O1 Zn1 105.4(6) . 3_455 ?
C13 C8 N6 120.6(4) . . ?
C9 C8 N6 118.9(5) . . ?
C9 C8 C13 120.4(5) . . ?
N7 C7 N6 112.6(5) . . ?
C17 C16 C15 120.4(5) . . ?
C18 C17 C16 120.0(5) . . ?
C12 C13 C8 120.2(5) . . ?
C17 C18 N5 119.6(5) . . ?
C19 C18 N5 119.6(5) . . ?
C19 C18 C17 120.8(5) . . ?
C13 C12 C11 119.8(5) . . ?
C21 C26 N4 109.2(5) . . ?
C25 C26 N4 130.3(5) . . ?
C25 C26 C21 120.4(5) . . ?
C16 C15 C11 122.2(5) . . ?
C14 C15 C16 117.1(5) . . ?
C14 C15 C11 120.7(5) . . ?
C8 C9 C10 119.3(5) . . ?
N4 C20 N5 113.1(5) . . ?
C41 C40 C43 115.5(6) . . ?
C41 C40 C39 121.1(7) . . ?
C39 C40 C43 123.4(6) . . ?
C12 C11 C15 121.6(5) . . ?
C10 C11 C12 118.5(5) . . ?
C10 C11 C15 119.8(5) . . ?
C2 C1 C6 116.4(6) . . ?
C26 C21 N5 105.3(5) . . ?
C22 C21 N5 132.5(6) . . ?
C22 C21 C26 122.1(6) . . ?
C33 C28 C29 119.8(7) . . ?
C33 C28 C27 129.4(8) . . ?
C33 C28 C0AA 86.8(10) . . ?
C29 C28 C27 110.8(8) . . ?
C29 C28 C0AA 152.7(11) . . ?
C24 C25 C26 118.0(6) . . ?
C3 C4 C5 116.5(6) . . ?
C11 C10 C9 121.5(5) . . ?
C27 O4 Zn1 121.8(9) . . ?
C40 C41 C42 116.9(7) . . ?
C37 C42 C41 120.8(7) . . ?
C35 N3 N2 101.2(6) . . ?
C28 C33 C32 120.1(7) . . ?
C42 C37 C38 118.3(7) . . ?
C42 C37 C34 127.2(7) . . ?
C38 C37 C34 114.3(7) . . ?
C18 C19 C14 119.2(6) . . ?
N2 C36 N1 100.7(7) . . ?
O1 C43 Zn1 48.7(5) . 3_455 ?
O1 C43 O1AA 128.1(8) . . ?
O1 C43 C40 114.5(7) . . ?
O1AA C43 Zn1 79.4(5) . 3_455 ?
O1AA C43 C40 117.4(7) . . ?
C40 C43 Zn1 163.0(5) . 3_455 ?
C19 C14 C15 122.3(6) . . ?
C4 C3 C2 121.7(6) . . ?
C30 C29 C28 118.2(8) . . ?
C32 C31 C30 119.5(7) . . ?
C32 C31 C34 113.3(8) . . ?
C30 C31 C34 126.9(7) . . ?
C1 C2 C3 122.4(6) . . ?
C31 C32 C33 121.1(8) . . ?
C38 C39 C40 123.4(8) . . ?
C39 C38 C37 119.6(8) . . ?
C31 C30 C29 121.2(8) . . ?
N3 C35 N1 104.5(7) . . ?
N1 C34 C37 110.2(6) . . ?
N1 C34 C31 105.8(6) . . ?
C31 C34 C37 111.6(6) . . ?
C23 C22 C21 116.6(7) . . ?
C25 C24 C23 120.6(7) . . ?
C36 N2 N3 119.8(8) . . ?
O4 C27 C28 109.1(9) . . ?
O4 C27 O3 125.9(12) . . ?
O3 C27 C28 124.5(9) . . ?
C22 C23 C24 122.2(7) . . ?
C0AA O0AA Zn1 109.4(18) . . ?
O2 C0AA C28 146(2) . . ?
O2 C0AA O0AA 111(2) . . ?
O0AA C0AA C28 103.2(18) . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.402 0.000 306 60 ' '
2 0.000 0.070 0.250 112 28 ' '
3 0.000 0.478 0.500 306 60 ' '
4 0.000 0.930 0.750 112 28 ' '
5 0.500 0.788 0.500 299 60 ' '
6 0.500 0.201 1.000 299 60 ' '
7 0.500 0.570 0.250 112 28 ' '
8 0.500 0.430 0.750 112 28 ' '

_olex2_submission_special_instructions 'No special instructions were received'
