# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_ma1508_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2005365'
loop_
_audit_author_name
_audit_author_address
'Mursel Arici'
;Eskisehir Osmangazi University, Faculty of Science and Letters, Department of Chemistry, Eskisehir
Turkey
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.25(C120 H104 N24 O32 Zn8), 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C33 H33 N7 O9 Zn2'
_chemical_formula_weight         802.40
_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                   27.5755(3)
_cell_length_b                   9.94920(10)
_cell_length_c                   15.42700(10)
_cell_angle_alpha                90
_cell_angle_beta                 119.4800(10)
_cell_angle_gamma                90
_cell_volume                     3684.47(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.83
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.281
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5228
_reflns_number_total             7031
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.098
_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)+(0.0638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C17
 1.382 with sigma of 0.02
 N4-C16
 1.362 with sigma of 0.02
 N4-C18
 1.368 with sigma of 0.02
 C18-O5
 1.254 with sigma of 0.02
 C17-C18
 2.472 with sigma of 0.02
 C16-C18
 2.517 with sigma of 0.02
 C17-O5
 2.862 with sigma of 0.02
 C16-O5
 3.601 with sigma of 0.02
 N4-O5
 2.281 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C9) = Uanis(C10) = Uanis(C12A)
Uanis(N4) = Uanis(C18) = Uanis(O5)
4. Others
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) O5(0.5) N4(0.5) C18(0.5) H18(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5) C15A(0.5) H15C(0.5) H15D(0.5) C14A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C12A(H12C,H12D), C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,
 H15D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C3(H3), C10(H10), C9(H9), C18(H18)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C13A(H13D,H13E,
 H13F)
;
_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 0.70776(2) 0.13317(2) 0.96720(2) 0.01863(7) Uani 1 1 d . . . . .
O1 O 0.66941(6) 0.23347(17) 0.83537(11) 0.0406(4) Uani 1 1 d . . . . .
O4 O 0.66741(6) 0.73426(18) 0.51174(12) 0.0438(4) Uani 1 1 d . . . . .
N3 N 0.51263(6) 0.4740(2) 0.54162(12) 0.0361(4) Uani 1 1 d . . . . .
C5 C 0.60010(7) 0.5524(2) 0.54788(14) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.5804 0.6025 0.4899 0.036 Uiso 1 1 calc R . . . .
N2 N 0.60970(11) -0.2123(2) 0.88922(18) 0.0622(7) Uani 1 1 d . . . . .
N1 N 0.66132(7) -0.03213(18) 0.94569(13) 0.0332(4) Uani 1 1 d . . . . .
C6 C 0.65785(7) 0.5504(2) 0.59683(13) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.57184(7) 0.4789(2) 0.58619(13) 0.0281(4) Uani 1 1 d . . . . .
C7 C 0.68705(7) 0.4782(2) 0.68532(13) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.7258 0.4774 0.7183 0.030 Uiso 1 1 calc R . . . .
C3 C 0.60124(7) 0.4061(2) 0.67406(13) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.5822 0.3564 0.6989 0.034 Uiso 1 1 calc R . . . .
C10 C 0.60910(17) -0.1761(4) 0.9725(3) 0.0769(7) Uani 1 1 d . . . . .
H10 H 0.5902 -0.2192 1.0006 0.092 Uiso 1 1 calc R . . . .
C11 C 0.64316(14) -0.1243(3) 0.8763(2) 0.0568(8) Uani 1 1 d . . . . .
C2 C 0.65910(7) 0.4077(2) 0.72454(12) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.68869(8) 0.6267(2) 0.55544(14) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.64112(16) -0.0657(4) 1.0077(3) 0.0769(7) Uani 1 1 d . . . . .
H9 H 0.6484 -0.0195 1.0653 0.092 Uiso 1 1 calc R . . . .
C1 C 0.69091(7) 0.3372(2) 0.82303(13) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.6701(4) -0.1502(8) 0.8090(6) 0.0769(7) Uani 0.653(9) 1 d . . P A 1
H12A H 0.6418 -0.1891 0.7469 0.092 Uiso 0.653(9) 1 calc R . P A 1
H12B H 0.6801 -0.0637 0.7932 0.092 Uiso 0.653(9) 1 calc R . P A 1
O3 O 0.73334(6) 0.57601(17) 0.56873(12) 0.0392(4) Uani 1 1 d . . . . .
O2 O 0.73601(7) 0.38914(16) 0.88430(11) 0.0393(4) Uani 1 1 d . . . . .
C13 C 0.7208(4) -0.2394(7) 0.8498(8) 0.109(3) Uani 0.653(9) 1 d . . P A 1
H13A H 0.7334 -0.2463 0.8019 0.163 Uiso 0.653(9) 1 calc GR . P A 1
H13B H 0.7115 -0.3272 0.8629 0.163 Uiso 0.653(9) 1 calc GR . P A 1
H13C H 0.7499 -0.2016 0.9104 0.163 Uiso 0.653(9) 1 calc GR . P A 1
C16 C 0.4782(8) 0.1610(13) 0.6886(9) 0.181(8) Uani 0.5 1 d D . P . .
H16A H 0.4457 0.1092 0.6741 0.271 Uiso 0.5 1 calc GR . P . .
H16B H 0.4686 0.2546 0.6776 0.271 Uiso 0.5 1 calc GR . P . .
H16C H 0.5061 0.1475 0.7569 0.271 Uiso 0.5 1 calc GR . P . .
C17 C 0.5496(4) 0.0589(12) 0.6616(10) 0.166(6) Uani 0.5 1 d D . P . .
H17A H 0.5783 0.1261 0.6878 0.250 Uiso 0.5 1 calc GR . P . .
H17B H 0.5515 0.0098 0.6098 0.250 Uiso 0.5 1 calc GR . P . .
H17C H 0.5548 -0.0017 0.7139 0.250 Uiso 0.5 1 calc GR . P . .
O5 O 0.4824(5) 0.1362(12) 0.4617(9) 0.228(6) Uani 0.5 1 d D . P . .
N4 N 0.4996(6) 0.1185(14) 0.6244(13) 0.228(6) Uani 0.5 1 d D . P . .
C18 C 0.4661(7) 0.1348(18) 0.5207(12) 0.228(6) Uani 0.5 1 d D . P . .
H18 H 0.4280 0.1455 0.4959 0.274 Uiso 0.5 1 calc R . P . .
C13A C 0.6773(8) -0.198(2) 0.7730(17) 0.140(10) Uani 0.347(9) 1 d . . P A 2
H13D H 0.6583 -0.2467 0.7115 0.210 Uiso 0.347(9) 1 calc GR . P A 2
H13E H 0.6908 -0.2597 0.8278 0.210 Uiso 0.347(9) 1 calc GR . P A 2
H13F H 0.7082 -0.1498 0.7755 0.210 Uiso 0.347(9) 1 calc GR . P A 2
C12A C 0.6384(7) -0.1016(13) 0.7796(10) 0.0769(7) Uani 0.347(9) 1 d . . P A 2
H12C H 0.6485 -0.0100 0.7741 0.092 Uiso 0.347(9) 1 calc R . P A 2
H12D H 0.6005 -0.1179 0.7269 0.092 Uiso 0.347(9) 1 calc R . P A 2
C14 C 0.5942(2) -0.3520(5) 0.8348(5) 0.0483(13) Uani 0.5 1 d . . P B 1
H14A H 0.6019 -0.3518 0.7798 0.058 Uiso 0.5 1 calc R . P B 1
H14B H 0.6158 -0.4231 0.8806 0.058 Uiso 0.5 1 calc R . P B 1
C15 C 0.5334(2) -0.3733(5) 0.7972(5) 0.0511(14) Uani 0.5 1 d . . P B 1
H15A H 0.5290 -0.3165 0.8439 0.061 Uiso 0.5 1 calc R . P B 1
H15B H 0.5349 -0.4636 0.8221 0.061 Uiso 0.5 1 calc R . P B 1
C15A C 0.5035(3) -0.2662(5) 0.7760(4) 0.0506(16) Uani 0.5 1 d . . P B 2
H15C H 0.5047 -0.1700 0.7671 0.061 Uiso 0.5 1 calc R . P B 2
H15D H 0.4997 -0.2750 0.8350 0.061 Uiso 0.5 1 calc R . P B 2
C14A C 0.5656(3) -0.3032(6) 0.8186(5) 0.0582(16) Uani 0.5 1 d . . P B 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 Zn1 3.0880(4) 7_657 ?
Zn1 O1 2.0331(14) . ?
Zn1 O4 2.0500(15) 6_566 ?
Zn1 N1 2.0090(17) . ?
Zn1 O3 2.0384(14) 4_646 ?
Zn1 O2 2.0508(14) 7_657 ?
O1 C1 1.251(2) . ?
O4 Zn1 2.0500(15) 6_565 ?
O4 C8 1.247(2) . ?
N3 N3 1.234(3) 5_666 ?
N3 C4 1.427(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C5 C4 1.395(3) . ?
N2 C10 1.342(4) . ?
N2 C11 1.356(4) . ?
N2 C14 1.570(6) . ?
N2 C14A 1.476(6) . ?
N1 C11 1.308(3) . ?
N1 C9 1.365(4) . ?
C6 C7 1.395(2) . ?
C6 C8 1.497(2) . ?
C4 C3 1.392(2) . ?
C7 H7 0.9300 . ?
C7 C2 1.382(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.345(4) . ?
C11 C12 1.565(8) . ?
C11 C12A 1.449(11) . ?
C2 C1 1.503(2) . ?
C8 O3 1.251(2) . ?
C9 H9 0.9300 . ?
C1 O2 1.245(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(11) . ?
O3 Zn1 2.0382(14) 4_656 ?
O2 Zn1 2.0507(14) 7_657 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 N4 1.445(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.342(13) . ?
O5 C18 1.196(14) . ?
N4 C18 1.409(14) . ?
C18 H18 0.9300 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C13A C12A 1.48(2) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.495(7) . ?
C15 C15 1.695(11) 2_656 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C14A 1.549(11) . ?
C15A C14A 1.777(10) 2_656 ?
C14A C15A 1.777(10) 2_656 ?

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 Zn1 83.99(5) . 7_657 ?
O1 Zn1 O4 85.33(7) . 6_566 ?
O1 Zn1 O3 87.52(7) . 4_646 ?
O1 Zn1 O2 154.92(7) . 7_657 ?
O4 Zn1 Zn1 81.50(5) 6_566 7_657 ?
O4 Zn1 O2 86.10(7) 6_566 7_657 ?
N1 Zn1 Zn1 170.80(5) . 7_657 ?
N1 Zn1 O1 105.14(7) . . ?
N1 Zn1 O4 100.08(7) . 6_566 ?
N1 Zn1 O3 104.78(7) . 4_646 ?
N1 Zn1 O2 99.55(7) . 7_657 ?
O3 Zn1 Zn1 74.07(5) 4_646 7_657 ?
O3 Zn1 O4 155.12(7) 4_646 6_566 ?
O3 Zn1 O2 90.45(7) 4_646 7_657 ?
O2 Zn1 Zn1 71.44(5) 7_657 7_657 ?
C1 O1 Zn1 120.35(12) . . ?
C8 O4 Zn1 123.00(13) . 6_565 ?
N3 N3 C4 114.4(2) 5_666 . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.54(16) . . ?
C4 C5 H5 120.2 . . ?
C10 N2 C11 107.3(2) . . ?
C10 N2 C14 128.4(3) . . ?
C10 N2 C14A 118.5(4) . . ?
C11 N2 C14 121.2(3) . . ?
C11 N2 C14A 131.3(4) . . ?
C11 N1 Zn1 131.71(18) . . ?
C11 N1 C9 106.2(2) . . ?
C9 N1 Zn1 122.11(18) . . ?
C5 C6 C7 119.70(16) . . ?
C5 C6 C8 120.10(16) . . ?
C7 C6 C8 120.20(15) . . ?
C5 C4 N3 124.01(16) . . ?
C3 C4 N3 115.55(16) . . ?
C3 C4 C5 120.43(16) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 C6 120.79(15) . . ?
C2 C7 H7 119.6 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.84(17) . . ?
C2 C3 H3 120.1 . . ?
N2 C10 H10 126.6 . . ?
N2 C10 C9 106.9(3) . . ?
C9 C10 H10 126.6 . . ?
N2 C11 C12 124.8(3) . . ?
N2 C11 C12A 121.9(5) . . ?
N1 C11 N2 110.2(3) . . ?
N1 C11 C12 122.8(3) . . ?
N1 C11 C12A 122.5(5) . . ?
C7 C2 C3 119.65(16) . . ?
C7 C2 C1 120.37(15) . . ?
C3 C2 C1 119.94(16) . . ?
O4 C8 C6 116.78(18) . . ?
O4 C8 O3 126.74(18) . . ?
O3 C8 C6 116.47(17) . . ?
N1 C9 H9 125.4 . . ?
C10 C9 N1 109.3(3) . . ?
C10 C9 H9 125.4 . . ?
O1 C1 C2 117.04(16) . . ?
O2 C1 O1 126.74(17) . . ?
O2 C1 C2 116.22(17) . . ?
C11 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 C11 117.8(6) . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C8 O3 Zn1 134.02(14) . 4_656 ?
C1 O2 Zn1 136.61(14) . 7_657 ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
C17 N4 C16 121.1(16) . . ?
C17 N4 C18 119.9(13) . . ?
C18 N4 C16 119.0(14) . . ?
O5 C18 N4 125.6(16) . . ?
O5 C18 H18 117.2 . . ?
N4 C18 H18 117.2 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
C11 C12A C13A 105.5(13) . . ?
C11 C12A H12C 110.6 . . ?
C11 C12A H12D 110.6 . . ?
C13A C12A H12C 110.6 . . ?
C13A C12A H12D 110.6 . . ?
H12C C12A H12D 108.8 . . ?
N2 C14 H14A 110.3 . . ?
N2 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 N2 106.9(5) . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C14 C15 C15 150.5(8) . 2_656 ?
C14 C15 H15A 99.0 . . ?
C14 C15 H15B 99.0 . . ?
C15 C15 H15A 99.0 2_656 . ?
C15 C15 H15B 99.0 2_656 . ?
H15A C15 H15B 103.9 . . ?
H15C C15A H15D 104.4 . . ?
C14A C15A H15C 100.7 . . ?
C14A C15A H15C 100.7 2_656 . ?
C14A C15A H15D 100.7 . . ?
C14A C15A H15D 100.7 2_656 . ?
C14A C15A C14A 144.6(4) . 2_656 ?
N2 C14A C15A 129.8(5) . 2_656 ?
N2 C14A C15A 120.3(5) . . ?
C15A C14A C15A 24.0(4) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -178.23(13) . . . . ?
Zn1 O1 C1 O2 1.3(3) . . . . ?
Zn1 O4 C8 C6 171.09(13) 6_565 . . . ?
Zn1 O4 C8 O3 -8.6(3) 6_565 . . . ?
Zn1 N1 C11 N2 -175.62(19) . . . . ?
Zn1 N1 C11 C12 20.3(6) . . . . ?
Zn1 N1 C11 C12A -21.0(10) . . . . ?
Zn1 N1 C9 C10 176.6(3) . . . . ?
O1 C1 O2 Zn1 -11.3(4) . . . 7_657 ?
O4 C8 O3 Zn1 0.9(4) . . . 4_656 ?
N3 N3 C4 C5 9.1(4) 5_666 . . . ?
N3 N3 C4 C3 -172.1(3) 5_666 . . . ?
N3 C4 C3 C2 -178.2(2) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C5 C6 C8 O4 33.8(3) . . . . ?
C5 C6 C8 O3 -146.5(2) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
N2 C10 C9 N1 0.6(5) . . . . ?
N2 C11 C12 C13 -78.2(6) . . . . ?
N2 C11 C12A C13A -91.4(10) . . . . ?
N2 C14 C15 C15 102.3(8) . . . 2_656 ?
N1 C11 C12 C13 83.6(7) . . . . ?
N1 C11 C12A C13A 116.9(9) . . . . ?
C6 C5 C4 N3 -179.9(2) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
C6 C7 C2 C3 1.6(3) . . . . ?
C6 C7 C2 C1 -176.24(19) . . . . ?
C6 C8 O3 Zn1 -178.77(14) . . . 4_656 ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C4 C5 C6 C8 178.8(2) . . . . ?
C4 C3 C2 C7 -2.1(3) . . . . ?
C4 C3 C2 C1 175.7(2) . . . . ?
C7 C6 C8 O4 -145.5(2) . . . . ?
C7 C6 C8 O3 34.2(3) . . . . ?
C7 C2 C1 O1 -149.7(2) . . . . ?
C7 C2 C1 O2 30.7(3) . . . . ?
C3 C2 C1 O1 32.5(3) . . . . ?
C3 C2 C1 O2 -147.1(2) . . . . ?
C10 N2 C11 N1 -2.7(4) . . . . ?
C10 N2 C11 C12 161.1(5) . . . . ?
C10 N2 C11 C12A -157.4(9) . . . . ?
C10 N2 C14 C15 65.5(6) . . . . ?
C10 N2 C14A C15A 55.4(7) . . . . ?
C10 N2 C14A C15A 82.5(7) . . . 2_656 ?
C11 N2 C10 C9 1.2(5) . . . . ?
C11 N2 C14 C15 -137.0(5) . . . . ?
C11 N2 C14A C15A -102.7(7) . . . . ?
C11 N2 C14A C15A -75.5(8) . . . 2_656 ?
C11 N1 C9 C10 -2.2(5) . . . . ?
C2 C1 O2 Zn1 168.18(16) . . . 7_657 ?
C8 C6 C7 C2 179.76(19) . . . . ?
C9 N1 C11 N2 3.0(4) . . . . ?
C9 N1 C11 C12 -161.1(5) . . . . ?
C9 N1 C11 C12A 157.6(9) . . . . ?
C16 N4 C18 O5 160.3(17) . . . . ?
C17 N4 C18 O5 -23(3) . . . . ?
C14 N2 C10 C9 161.2(4) . . . . ?
C14 N2 C11 N1 -164.4(3) . . . . ?
C14 N2 C11 C12 -0.7(7) . . . . ?
C14A N2 C10 C9 -161.7(4) . . . . ?
C14A N2 C11 N1 157.2(4) . . . . ?
C14A N2 C11 C12A 2.4(11) . . . . ?
C14A C15A C14A N2 164.5(7) 2_656 . . . ?
C14A C15A C14A C15A 44.0(7) 2_656 . . 2_656 ?

_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_mursel73_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2005366'
loop_
_audit_author_name
_audit_author_address
'Mursel Arici'
;Eskisehir Osmangazi University, Faculty of Science and Letters, Department of Chemistry, Eskisehir
Turkey
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 N3 O4 Zn, I0.31'
_chemical_formula_sum            'C15 H14 I0.31 N3 O4 Zn'
_chemical_formula_weight         404.84
_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'
I I -0.4742 1.8119 '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                   27.635(3)
_cell_length_b                   9.8134(10)
_cell_length_c                   15.5781(15)
_cell_angle_alpha                90
_cell_angle_beta                 119.807(4)
_cell_angle_gamma                90
_cell_volume                     3665.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5424
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1627
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11721
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.955
_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                3025
_reflns_number_total             3622
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    ?
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0019(4)
_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   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.282
_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)+141.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C12A \\sim C13-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C12A)
4. Others
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Fixed Sof: C12(0.5) H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C12A(0.5) H12C(0.5) H12D(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C14A(H14C,H14D), C15A(H15C,H15D), C12(H12A,
 H12B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F)
;
_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 0.29215(4) 0.86856(10) 0.03336(7) 0.0137(3) Uani 1 1 d . . . . .
O1 O 0.3313(3) 0.7645(8) 0.1645(5) 0.0386(19) Uani 1 1 d . . . . .
O3 O 0.2666(3) 0.4245(8) 0.4299(6) 0.0344(17) Uani 1 1 d . . . . .
O2 O 0.2645(3) 0.6073(8) 0.1140(5) 0.0348(18) Uani 1 1 d . . . . .
O4 O 0.3324(3) 0.2637(8) 0.4879(6) 0.0390(19) Uani 1 1 d . . . . .
N1 N 0.4875(3) 0.5272(9) 0.4594(6) 0.0273(19) Uani 1 1 d . . . . .
C7 C 0.3134(3) 0.5206(9) 0.3130(6) 0.0174(18) Uani 1 1 d . . . . .
H7 H 0.2746 0.5208 0.2793 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3423(3) 0.4489(9) 0.4016(6) 0.0178(18) Uani 1 1 d . . . . .
C5 C 0.3997(4) 0.4463(9) 0.4508(6) 0.0203(19) Uani 1 1 d . . . . .
H5 H 0.4194 0.3955 0.5085 0.024 Uiso 1 1 calc R . . . .
N2 N 0.3383(4) 1.0364(9) 0.0548(6) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.3096(4) 0.6612(9) 0.1767(6) 0.0206(19) Uani 1 1 d . . . . .
C2 C 0.3409(4) 0.5905(9) 0.2750(6) 0.0185(18) Uani 1 1 d . . . . .
C3 C 0.3983(3) 0.5937(9) 0.3266(6) 0.0188(19) Uani 1 1 d . . . . .
H3 H 0.4173 0.6455 0.3029 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3106(4) 0.3713(11) 0.4427(6) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.4278(3) 0.5209(10) 0.4132(6) 0.0198(19) Uani 1 1 d . . . . .
N3 N 0.3889(5) 1.2196(12) 0.1111(8) 0.064(4) Uani 1 1 d . . . . .
C11 C 0.3582(6) 1.1265(14) 0.1249(9) 0.058(4) Uani 1 1 d . . . . .
C9 C 0.3561(8) 1.0755(16) -0.0083(11) 0.076(5) Uani 1 1 d . . . . .
H9 H 0.3483 1.0300 -0.0662 0.091 Uiso 1 1 calc R . . . .
C10 C 0.3864(8) 1.1889(17) 0.0247(12) 0.082(6) Uani 1 1 d . . . . .
H10 H 0.4026 1.2373 -0.0059 0.099 Uiso 1 1 calc R . . . .
I1 I 0.5070(6) 0.8932(15) 0.4611(15) 0.245(13) Uani 0.192(8) 1 d . . . . .
I2 I 0.5473(6) 0.818(2) 0.3327(11) 0.147(10) Uani 0.116(6) 1 d . . . . .
C14 C 0.4041(12) 1.359(2) 0.1621(19) 0.050(7) Uani 0.55(3) 1 d . . . A 1
H14A H 0.3830 1.4305 0.1152 0.060 Uiso 0.55(3) 1 calc R . . A 1
H14B H 0.3956 1.3616 0.2155 0.060 Uiso 0.55(3) 1 calc R . . A 1
C15 C 0.4654(10) 1.380(3) 0.2020(19) 0.056(8) Uani 0.55(3) 1 d . . . A 1
H15A H 0.4640 1.4717 0.1777 0.067 Uiso 0.55(3) 1 calc R . . A 1
H15B H 0.4698 1.3229 0.1555 0.067 Uiso 0.55(3) 1 calc R . . A 1
C14A C 0.4358(12) 1.309(3) 0.182(2) 0.046(8) Uani 0.45(3) 1 d . . . A 2
H14C H 0.4241 1.3428 0.2278 0.055 Uiso 0.45(3) 1 calc R . . A 2
H14D H 0.4350 1.3876 0.1437 0.055 Uiso 0.45(3) 1 calc R . . A 2
C15A C 0.5000 1.273(2) 0.2500 0.092(13) Uani 0.90(5) 2 d S T P A 2
H15C H 0.4965 1.2122 0.2956 0.111 Uiso 0.45(3) 1 calc R . . A 2
H15D H 0.5035 1.2122 0.2044 0.111 Uiso 0.45(3) 1 calc R . . A 2
C12 C 0.364(3) 1.097(6) 0.224(5) 0.138(19) Uani 0.5 1 d D . . B 1
H12A H 0.3563 1.0025 0.2310 0.166 Uiso 0.5 1 calc R . . B 1
H12B H 0.4003 1.1226 0.2783 0.166 Uiso 0.5 1 calc R . . B 1
C13 C 0.319(3) 1.190(5) 0.215(4) 0.138(19) Uani 0.5 1 d D . . B 1
H13A H 0.2836 1.1603 0.1614 0.207 Uiso 0.5 1 calc GR . . B 1
H13B H 0.3263 1.2813 0.2016 0.207 Uiso 0.5 1 calc GR . . B 1
H13C H 0.3177 1.1896 0.2753 0.207 Uiso 0.5 1 calc GR . . B 1
C12A C 0.329(3) 1.154(6) 0.186(6) 0.138(19) Uani 0.5 1 d D . . B 2
H12C H 0.3196 1.0658 0.2018 0.166 Uiso 0.5 1 calc R . . B 2
H12D H 0.3570 1.1940 0.2482 0.166 Uiso 0.5 1 calc R . . B 2
C13A C 0.2780(19) 1.242(5) 0.144(4) 0.115(19) Uani 0.5 1 d D . . B 2
H13D H 0.2490 1.2012 0.0849 0.172 Uiso 0.5 1 calc GR . . B 2
H13E H 0.2866 1.3306 0.1292 0.172 Uiso 0.5 1 calc GR . . B 2
H13F H 0.2658 1.2507 0.1919 0.172 Uiso 0.5 1 calc GR . . B 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 Zn1 3.0844(19) 7_565 ?
Zn1 O1 2.047(6) . ?
Zn1 O3 2.047(6) 4 ?
Zn1 O2 2.050(6) 7_565 ?
Zn1 O4 2.051(6) 6_565 ?
Zn1 N2 2.007(8) . ?
O1 C1 1.240(11) . ?
O3 Zn1 2.047(6) 4_545 ?
O3 C8 1.243(12) . ?
O2 Zn1 2.050(6) 7_565 ?
O2 C1 1.256(11) . ?
O4 Zn1 2.051(6) 6_566 ?
O4 C8 1.247(12) . ?
N1 N1 1.222(15) 5_666 ?
N1 C4 1.436(11) . ?
C7 C6 1.394(12) . ?
C7 C2 1.359(12) . ?
C6 C5 1.377(12) . ?
C6 C8 1.523(12) . ?
C5 C4 1.391(12) . ?
N2 C11 1.295(14) . ?
N2 C9 1.356(15) . ?
C1 C2 1.503(11) . ?
C2 C3 1.376(12) . ?
C3 C4 1.380(12) . ?
N3 C11 1.335(16) . ?
N3 C10 1.347(19) . ?
N3 C14 1.53(2) . ?
N3 C14A 1.50(3) . ?
C11 C12 1.50(7) . ?
C11 C12A 1.54(6) . ?
C9 C10 1.333(19) . ?
I1 I1 2.54(2) 5_676 ?
I1 I2 2.83(3) . ?
I2 I2 2.60(3) 2_655 ?
C14 C15 1.50(4) . ?
C15 C15 1.75(5) 2_655 ?
C14A C15A 1.59(3) . ?
C15A C14A 1.59(3) 2_655 ?
C12 C13 1.49(7) . ?
C12A C13A 1.51(7) . ?

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 Zn1 84.0(2) . 7_565 ?
O1 Zn1 O2 154.9(3) . 7_565 ?
O1 Zn1 O4 85.4(3) . 6_565 ?
O3 Zn1 Zn1 74.0(2) 4 7_565 ?
O3 Zn1 O1 87.4(3) 4 . ?
O3 Zn1 O2 90.7(3) 4 7_565 ?
O3 Zn1 O4 155.2(3) 4 6_565 ?
O2 Zn1 Zn1 71.4(2) 7_565 7_565 ?
O2 Zn1 O4 86.0(3) 7_565 6_565 ?
O4 Zn1 Zn1 81.7(2) 6_565 7_565 ?
N2 Zn1 Zn1 170.5(3) . 7_565 ?
N2 Zn1 O1 105.4(3) . . ?
N2 Zn1 O3 105.1(3) . 4 ?
N2 Zn1 O2 99.2(3) . 7_565 ?
N2 Zn1 O4 99.7(3) . 6_565 ?
C1 O1 Zn1 120.3(6) . . ?
C8 O3 Zn1 133.6(7) . 4_545 ?
C1 O2 Zn1 137.0(6) . 7_565 ?
C8 O4 Zn1 122.5(6) . 6_566 ?
N1 N1 C4 114.6(9) 5_666 . ?
C2 C7 C6 121.0(8) . . ?
C7 C6 C8 120.1(7) . . ?
C5 C6 C7 119.8(8) . . ?
C5 C6 C8 120.1(8) . . ?
C6 C5 C4 119.0(8) . . ?
C11 N2 Zn1 132.0(8) . . ?
C11 N2 C9 105.2(10) . . ?
C9 N2 Zn1 122.7(8) . . ?
O1 C1 O2 126.5(8) . . ?
O1 C1 C2 117.1(8) . . ?
O2 C1 C2 116.4(8) . . ?
C7 C2 C1 120.8(8) . . ?
C7 C2 C3 119.3(8) . . ?
C3 C2 C1 119.8(8) . . ?
C2 C3 C4 120.6(8) . . ?
O3 C8 O4 127.3(9) . . ?
O3 C8 C6 116.4(9) . . ?
O4 C8 C6 116.3(8) . . ?
C5 C4 N1 123.7(8) . . ?
C3 C4 N1 116.2(7) . . ?
C3 C4 C5 120.1(8) . . ?
C11 N3 C10 106.7(11) . . ?
C11 N3 C14 124.0(15) . . ?
C11 N3 C14A 131.7(16) . . ?
C10 N3 C14 125.6(14) . . ?
C10 N3 C14A 117.8(17) . . ?
N2 C11 N3 111.7(11) . . ?
N2 C11 C12 121(2) . . ?
N2 C11 C12A 120(3) . . ?
N3 C11 C12 123(3) . . ?
N3 C11 C12A 123(2) . . ?
C10 C9 N2 110.0(13) . . ?
C9 C10 N3 106.4(12) . . ?
I1 I1 I2 139.2(13) 5_676 . ?
I2 I2 I1 98.3(9) 2_655 . ?
C15 C14 N3 107(2) . . ?
C14 C15 C15 152(3) . 2_655 ?
N3 C14A C15A 129(2) . . ?
C14A C15A C14A 154(2) 2_655 . ?
C13 C12 C11 97(5) . . ?
C13A C12A C11 120(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 1.9(14) . . . . ?
Zn1 O1 C1 C2 180.0(6) . . . . ?
Zn1 O3 C8 O4 -3.0(17) 4_545 . . . ?
Zn1 O3 C8 C6 179.4(6) 4_545 . . . ?
Zn1 O2 C1 O1 7.8(16) 7_565 . . . ?
Zn1 O2 C1 C2 -170.3(7) 7_565 . . . ?
Zn1 O4 C8 O3 10.5(15) 6_566 . . . ?
Zn1 O4 C8 C6 -171.9(6) 6_566 . . . ?
Zn1 N2 C11 N3 177.5(9) . . . . ?
Zn1 N2 C11 C12 19(4) . . . . ?
Zn1 N2 C11 C12A -26(4) . . . . ?
Zn1 N2 C9 C10 -179.1(12) . . . . ?
O1 C1 C2 C7 150.3(9) . . . . ?
O1 C1 C2 C3 -31.1(13) . . . . ?
O2 C1 C2 C7 -31.4(13) . . . . ?
O2 C1 C2 C3 147.2(9) . . . . ?
N1 N1 C4 C5 -7.1(17) 5_666 . . . ?
N1 N1 C4 C3 173.3(11) 5_666 . . . ?
C7 C6 C5 C4 2.8(14) . . . . ?
C7 C6 C8 O3 -36.0(13) . . . . ?
C7 C6 C8 O4 146.2(9) . . . . ?
C7 C2 C3 C4 3.6(14) . . . . ?
C6 C7 C2 C1 176.5(8) . . . . ?
C6 C7 C2 C3 -2.1(14) . . . . ?
C6 C5 C4 N1 179.0(9) . . . . ?
C6 C5 C4 C3 -1.4(14) . . . . ?
C5 C6 C8 O3 145.2(9) . . . . ?
C5 C6 C8 O4 -32.6(13) . . . . ?
N2 C11 C12 C13 -110(3) . . . . ?
N2 C11 C12A C13A -79(4) . . . . ?
N2 C9 C10 N3 2(2) . . . . ?
C1 C2 C3 C4 -175.1(8) . . . . ?
C2 C7 C6 C5 -1.1(14) . . . . ?
C2 C7 C6 C8 -179.9(9) . . . . ?
C2 C3 C4 N1 177.8(9) . . . . ?
C2 C3 C4 C5 -1.9(14) . . . . ?
C8 C6 C5 C4 -178.3(9) . . . . ?
N3 C11 C12 C13 94(4) . . . . ?
N3 C11 C12A C13A 74(5) . . . . ?
N3 C14 C15 C15 -101(3) . . . 2_655 ?
N3 C14A C15A C14A 163(3) . . . 2_655 ?
C11 N2 C9 C10 0(2) . . . . ?
C11 N3 C10 C9 -2(2) . . . . ?
C11 N3 C14 C15 133(2) . . . . ?
C11 N3 C14A C15A 81(4) . . . . ?
C9 N2 C11 N3 -1.4(18) . . . . ?
C9 N2 C11 C12 -160(3) . . . . ?
C9 N2 C11 C12A 155(4) . . . . ?
C10 N3 C11 N2 2(2) . . . . ?
C10 N3 C11 C12 160(3) . . . . ?
C10 N3 C11 C12A -153(4) . . . . ?
C10 N3 C14 C15 -72(3) . . . . ?
C10 N3 C14A C15A -74(3) . . . . ?
C14 N3 C11 N2 161.8(17) . . . . ?
C14 N3 C11 C12 -40(4) . . . . ?
C14 N3 C10 C9 -161(2) . . . . ?
C14A N3 C11 N2 -155(2) . . . . ?
C14A N3 C11 C12A 50(5) . . . . ?
C14A N3 C10 C9 158(2) . . . . ?

_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_mursel72_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2005367'
loop_
_audit_author_name
_audit_author_address
'Mursel Arici'
;Eskisehir Osmangazi University, Faculty of Science and Letters, Department of Chemistry, Eskisehir
Turkey
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C120 H96 N24 O32 Zn8), O'
_chemical_formula_sum            'C30 H24 N6 O9 Zn2'
_chemical_formula_weight         743.29
_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                   27.492(2)
_cell_length_b                   9.7980(8)
_cell_length_c                   15.5864(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.541(2)
_cell_angle_gamma                90
_cell_volume                     3652.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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                3366
_reflns_number_total             3752
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    ?
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+20.8671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12A
 1.376 with sigma of 0.02
 C12-C13
 1.809 with sigma of 0.02
 C11-C12
 1.4 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C13A) = Uanis(C12) = Uanis(C12A) = Uanis(O5B) = Uanis(O5C)
4. Others
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 C14A(0.5) C15A(0.5) O5A(0.25) C12(0.6) H12A(0.6) H12B(0.6) C13(0.6) H13A(0.6)
 H13B(0.6) H13C(0.6) O5B(0.125) O5C(0.125) C12A(0.4) H12C(0.4) H12D(0.4)
 C13A(0.4) H13E(0.4) H13D(0.4) H13F(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13E,H13D,H13F)
;
_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 0.79225(2) 0.63135(4) 0.53323(3) 0.01710(12) Uani 1 1 d . . . . .
O4 O 0.66829(11) 0.2341(3) 0.8361(2) 0.0408(7) Uani 1 1 d . . . . .
O3 O 0.73486(11) 0.3929(3) 0.88605(18) 0.0388(7) Uani 1 1 d . . . . .
O1 O 0.73412(11) 0.5749(3) 0.5712(2) 0.0380(7) Uani 1 1 d . . . . .
O2 O 0.66828(11) 0.7359(3) 0.5135(2) 0.0434(8) Uani 1 1 d . . . . .
N3 N 0.51234(11) 0.4739(4) 0.5412(2) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.65848(13) 0.5516(4) 0.5996(2) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.83956(14) 0.4651(3) 0.5547(2) 0.0343(7) Uani 1 1 d . . . . .
C7 C 0.68736(13) 0.4803(4) 0.6877(2) 0.0240(7) Uani 1 1 d . . . . .
H7 H 0.7262 0.4803 0.7215 0.029 Uiso 1 1 calc R . . . .
C3 C 0.60060(13) 0.5549(4) 0.5505(2) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.5811 0.6067 0.4935 0.029 Uiso 1 1 calc R . . . .
C8 C 0.69011(13) 0.3386(4) 0.8244(2) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.68974(14) 0.6278(4) 0.5584(2) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.65855(13) 0.4092(4) 0.7257(2) 0.0230(7) Uani 1 1 d . . . . .
C5 C 0.60078(13) 0.4066(4) 0.6743(2) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.5814 0.3558 0.6981 0.030 Uiso 1 1 calc R . . . .
C4 C 0.57181(13) 0.4800(4) 0.5872(2) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.8902(2) 0.2807(5) 0.6097(3) 0.0723(15) Uani 1 1 d . . . . .
C9 C 0.8598(3) 0.4309(6) 0.4931(5) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.8533 0.4788 0.4369 0.092 Uiso 1 1 calc R . . . .
C10 C 0.8905(3) 0.3175(7) 0.5270(5) 0.090(2) Uani 1 1 d . . . . .
H10 H 0.9088 0.2723 0.4986 0.109 Uiso 1 1 calc R . . . .
C11 C 0.8576(3) 0.3717(5) 0.6228(4) 0.0631(16) Uani 1 1 d D . . . .
C14 C 0.9038(4) 0.1390(9) 0.6618(8) 0.047(2) Uani 0.5 1 d . . P A 1
H14A H 0.8943 0.1381 0.7140 0.057 Uiso 0.5 1 calc R . P A 1
H14B H 0.8829 0.0675 0.6149 0.057 Uiso 0.5 1 calc R . P A 1
C15 C 0.9653(4) 0.1180(10) 0.7034(8) 0.051(2) Uani 0.5 1 d . . P A 1
H15A H 0.9699 0.1729 0.6560 0.061 Uiso 0.5 1 calc R . P A 1
H15B H 0.9639 0.0252 0.6805 0.061 Uiso 0.5 1 calc R . P A 1
C14A C 0.9366(5) 0.1883(12) 0.6783(10) 0.066(3) Uani 0.5 1 d . . P A 2
C15A C 0.9985(7) 0.2277(9) 0.7244(7) 0.052(3) Uani 0.5 1 d . . P A 2
O5A O 0.5486(7) 0.771(4) 0.3283(16) 0.142(11) Uani 0.25 1 d . . P B 1
C12 C 0.8381(7) 0.3577(15) 0.6963(13) 0.121(4) Uani 0.6 1 d D . P C 1
H12A H 0.8296 0.4474 0.7116 0.145 Uiso 0.6 1 calc R . P C 1
H12B H 0.8680 0.3189 0.7566 0.145 Uiso 0.6 1 calc R . P C 1
C13 C 0.7811(6) 0.2580(13) 0.6545(13) 0.121(4) Uani 0.6 1 d D . P C 1
H13A H 0.7509 0.2983 0.5966 0.181 Uiso 0.6 1 calc GR . P C 1
H13B H 0.7706 0.2495 0.7046 0.181 Uiso 0.6 1 calc GR . P C 1
H13C H 0.7893 0.1693 0.6386 0.181 Uiso 0.6 1 calc GR . P C 1
O5B O 0.480(2) 0.863(4) -0.001(4) 0.121(4) Uani 0.125 1 d . . P D 2
O5C O 0.561(2) 0.939(4) 0.182(4) 0.121(4) Uani 0.125 1 d . . P E 3
C12A C 0.8735(9) 0.408(2) 0.7274(13) 0.121(4) Uani 0.4 1 d D . P C 2
H12C H 0.8692 0.5037 0.7385 0.145 Uiso 0.4 1 calc R . P C 2
H12D H 0.9089 0.3711 0.7777 0.145 Uiso 0.4 1 calc R . P C 2
C13A C 0.8219(10) 0.317(2) 0.700(2) 0.121(4) Uani 0.4 1 d D . P C 2
H13E H 0.7888 0.3633 0.6518 0.181 Uiso 0.4 1 calc GR . P C 2
H13D H 0.8189 0.3005 0.7581 0.181 Uiso 0.4 1 calc GR . P C 2
H13F H 0.8258 0.2324 0.6738 0.181 Uiso 0.4 1 calc GR . P C 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 Zn1 3.0826(7) 7_666 ?
Zn1 O4 2.040(3) 4_656 ?
Zn1 O3 2.059(2) 6_565 ?
Zn1 O1 2.036(2) . ?
Zn1 O2 2.044(3) 7_666 ?
Zn1 N1 2.007(3) . ?
O4 Zn1 2.040(3) 4_646 ?
O4 C8 1.245(5) . ?
O3 Zn1 2.059(2) 6_566 ?
O3 C8 1.246(4) . ?
O1 C1 1.248(4) . ?
O2 Zn1 2.044(3) 7_666 ?
O2 C1 1.246(5) . ?
N3 N3 1.229(6) 5_666 ?
N3 C4 1.426(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.385(4) . ?
C2 C1 1.501(4) . ?
N1 C9 1.368(6) . ?
N1 C11 1.301(6) . ?
C7 C6 1.387(5) . ?
C3 C4 1.392(5) . ?
C8 C6 1.510(4) . ?
C6 C5 1.382(4) . ?
C5 C4 1.389(5) . ?
N2 C10 1.342(8) . ?
N2 C11 1.348(6) . ?
N2 C14 1.558(10) . ?
N2 C14A 1.499(11) . ?
C9 C10 1.337(8) . ?
C11 C12 1.491(13) . ?
C11 C12A 1.508(17) . ?
C14 C15 1.498(13) . ?
C15 C15 1.736(19) 2_756 ?
C14A C15A 1.53(2) . ?
C14A C15A 1.720(18) 2_756 ?
C15A C14A 1.720(18) 2_756 ?
C15A C15A 0.761(19) 2_756 ?
C12 C13 1.682(15) . ?
C12A C13A 1.55(2) . ?

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
O4 Zn1 Zn1 84.56(8) 4_656 7_666 ?
O4 Zn1 O3 155.19(12) 4_656 6_565 ?
O4 Zn1 O2 85.83(14) 4_656 7_666 ?
O3 Zn1 Zn1 71.09(8) 6_565 7_666 ?
O1 Zn1 Zn1 74.52(8) . 7_666 ?
O1 Zn1 O4 87.18(13) . 4_656 ?
O1 Zn1 O3 90.73(12) . 6_565 ?
O1 Zn1 O2 155.13(12) . 7_666 ?
O2 Zn1 Zn1 81.07(8) 7_666 7_666 ?
O2 Zn1 O3 85.77(13) 7_666 6_565 ?
N1 Zn1 Zn1 170.83(10) . 7_666 ?
N1 Zn1 O4 104.61(13) . 4_656 ?
N1 Zn1 O3 99.77(12) . 6_565 ?
N1 Zn1 O1 105.56(13) . . ?
N1 Zn1 O2 99.30(13) . 7_666 ?
C8 O4 Zn1 119.7(2) . 4_646 ?
C8 O3 Zn1 137.1(2) . 6_566 ?
C1 O1 Zn1 133.3(3) . . ?
C1 O2 Zn1 123.6(2) . 7_666 ?
N3 N3 C4 114.5(4) 5_666 . ?
C7 C2 C1 120.3(3) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 119.8(3) . . ?
C9 N1 Zn1 122.4(3) . . ?
C11 N1 Zn1 131.5(3) . . ?
C11 N1 C9 106.1(4) . . ?
C6 C7 C2 120.4(3) . . ?
C2 C3 C4 119.5(3) . . ?
O4 C8 O3 126.9(3) . . ?
O4 C8 C6 116.7(3) . . ?
O3 C8 C6 116.3(3) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 116.8(3) . . ?
C7 C6 C8 120.1(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 C8 120.0(3) . . ?
C6 C5 C4 119.8(3) . . ?
C3 C4 N3 123.9(3) . . ?
C5 C4 N3 115.7(3) . . ?
C5 C4 C3 120.4(3) . . ?
C10 N2 C11 106.7(4) . . ?
C10 N2 C14 128.7(6) . . ?
C10 N2 C14A 116.1(7) . . ?
C11 N2 C14 121.1(6) . . ?
C11 N2 C14A 133.4(7) . . ?
C10 C9 N1 108.8(5) . . ?
C9 C10 N2 107.5(5) . . ?
N1 C11 N2 110.9(5) . . ?
N1 C11 C12 123.7(7) . . ?
N1 C11 C12A 120.4(9) . . ?
N2 C11 C12 124.9(7) . . ?
N2 C11 C12A 117.4(9) . . ?
C15 C14 N2 106.1(8) . . ?
C14 C15 C15 154.4(12) . 2_756 ?
N2 C14A C15A 129.9(9) . 2_756 ?
N2 C14A C15A 122.7(10) . . ?
C15A C14A C15A 26.3(8) . 2_756 ?
C14A C15A C14A 141.6(9) . 2_756 ?
C15A C15A C14A 63(2) 2_756 2_756 ?
C15A C15A C14A 91(3) 2_756 . ?
C11 C12 C13 112.1(12) . . ?
C11 C12A C13A 80.2(14) . . ?
C12A C13A C11 49.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O4 C8 O3 -1.4(5) 4_646 . . . ?
Zn1 O4 C8 C6 179.9(2) 4_646 . . . ?
Zn1 O3 C8 O4 -7.6(7) 6_566 . . . ?
Zn1 O3 C8 C6 171.1(3) 6_566 . . . ?
Zn1 O1 C1 O2 1.7(6) . . . . ?
Zn1 O1 C1 C2 -179.6(2) . . . . ?
Zn1 O2 C1 O1 -9.5(6) 7_666 . . . ?
Zn1 O2 C1 C2 171.8(2) 7_666 . . . ?
Zn1 N1 C9 C10 178.8(5) . . . . ?
Zn1 N1 C11 N2 -177.7(4) . . . . ?
Zn1 N1 C11 C12 10.2(12) . . . . ?
Zn1 N1 C11 C12A -35.0(13) . . . . ?
O4 C8 C6 C7 -149.8(4) . . . . ?
O4 C8 C6 C5 32.2(5) . . . . ?
O3 C8 C6 C7 31.4(5) . . . . ?
O3 C8 C6 C5 -146.6(4) . . . . ?
N3 N3 C4 C3 8.9(7) 5_666 . . . ?
N3 N3 C4 C5 -171.9(5) 5_666 . . . ?
C2 C7 C6 C8 -176.5(3) . . . . ?
C2 C7 C6 C5 1.5(6) . . . . ?
C2 C3 C4 N3 -178.5(4) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
N1 C9 C10 N2 -0.5(9) . . . . ?
N1 C11 C12 C13 88.3(11) . . . . ?
N1 C11 C12A C13A 113.4(12) . . . . ?
C7 C2 C3 C4 -3.7(6) . . . . ?
C7 C2 C1 O1 35.5(5) . . . . ?
C7 C2 C1 O2 -145.7(4) . . . . ?
C7 C6 C5 C4 -2.8(6) . . . . ?
C3 C2 C7 C6 1.8(6) . . . . ?
C3 C2 C1 O1 -145.9(4) . . . . ?
C3 C2 C1 O2 32.8(5) . . . . ?
C8 C6 C5 C4 175.2(3) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C6 C5 C4 N3 -178.3(3) . . . . ?
C6 C5 C4 C3 0.9(6) . . . . ?
N2 C11 C12 C13 -82.8(13) . . . . ?
N2 C11 C12A C13A -106.3(12) . . . . ?
N2 C14 C15 C15 99.5(15) . . . 2_756 ?
N2 C14A C15A C14A 159.3(14) . . . 2_756 ?
N2 C14A C15A C15A 114.9(11) . . . 2_756 ?
C9 N1 C11 N2 1.9(7) . . . . ?
C9 N1 C11 C12 -170.2(10) . . . . ?
C9 N1 C11 C12A 144.6(11) . . . . ?
C10 N2 C11 N1 -2.3(8) . . . . ?
C10 N2 C11 C12 169.7(11) . . . . ?
C10 N2 C11 C12A -146.2(10) . . . . ?
C10 N2 C14 C15 69.5(11) . . . . ?
C10 N2 C14A C15A 90.8(14) . . . 2_756 ?
C10 N2 C14A C15A 59.2(13) . . . . ?
C11 N1 C9 C10 -0.8(8) . . . . ?
C11 N2 C10 C9 1.7(9) . . . . ?
C11 N2 C14 C15 -134.3(8) . . . . ?
C11 N2 C14A C15A -63.8(17) . . . 2_756 ?
C11 N2 C14A C15A -95.4(14) . . . . ?
C14 N2 C10 C9 160.5(8) . . . . ?
C14 N2 C11 N1 -163.1(6) . . . . ?
C14 N2 C11 C12 8.9(13) . . . . ?
C14A N2 C10 C9 -159.4(8) . . . . ?
C14A N2 C11 N1 154.0(9) . . . . ?
C14A N2 C11 C12A 10.1(15) . . . . ?
C15A C14A C15A C14A 44.4(12) 2_756 . . 2_756 ?

_olex2_submission_special_instructions 'No special instructions were received'
