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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2041699'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H32 N6 O4 Zn'
_chemical_formula_sum            'C37 H36 N6 O7.50 Zn'
_chemical_formula_weight         750.09
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5737(5)
_cell_length_b                   11.8435(5)
_cell_length_c                   15.8044(9)
_cell_angle_alpha                75.085(4)
_cell_angle_beta                 75.490(4)
_cell_angle_gamma                84.345(4)
_cell_volume                     1675.28(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9733
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '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                7550
_reflns_number_total             9733
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.081
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1071
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+12.8693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2672
_refine_ls_wR_factor_ref         0.2773
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58363
 0.41637
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C20(H20a,H20b), C21(H21a,H21b), C23(H23a,H23b), C24(H24a,
 H24b), C32(H32a,H32b)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C5(H5a), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.46636(8) 0.79851(6) 0.13382(5) 0.02402(18) Uani 1 1 d . . . . .
O1 O 1.6643(5) 0.8481(4) 0.0980(4) 0.0422(13) Uani 1 1 d . . . . .
O2 O 1.6214(5) 1.0234(4) 0.1285(4) 0.0389(11) Uani 1 1 d . . . . .
O3 O 1.6645(5) 1.0939(4) -0.0709(3) 0.0358(11) Uani 1 1 d . . . . .
O4 O 1.7937(7) 1.2502(4) -0.1101(5) 0.0523(16) Uani 1 1 d . . . . .
N2 N 1.3729(5) 0.7914(4) 0.2684(4) 0.0259(10) Uani 1 1 d . . . . .
N3 N 1.1199(5) 0.6336(5) 0.5952(3) 0.0260(10) Uani 1 1 d . . . . .
N4 N 0.9494(6) 0.5008(5) 0.6576(4) 0.0359(13) Uani 1 1 d . . . . .
N5 N 0.3671(7) 0.9146(5) 0.6297(4) 0.0384(14) Uani 1 1 d . . . . .
H5 H 0.418006 0.944985 0.576934 0.046 Uiso 1 1 calc R . . . .
N6 N 0.2993(6) 0.8002(5) 0.7691(4) 0.0289(11) Uani 1 1 d . . . . .
N7 N 0.4716(6) 0.3745(4) 0.8614(3) 0.0246(10) Uani 1 1 d . . . . .
C1 C 1.7006(7) 0.9503(5) 0.0936(4) 0.0246(11) Uani 1 1 d . . . . .
C2 C 1.8540(6) 0.9762(5) 0.0426(4) 0.0226(11) Uani 1 1 d . . . . .
C3 C 1.8897(6) 1.0725(5) -0.0312(4) 0.0242(11) Uani 1 1 d . . . . .
C4 C 1.7743(7) 1.1456(6) -0.0726(4) 0.0282(12) Uani 1 1 d . . . . .
C5 C 2.0342(6) 1.0948(5) -0.0721(4) 0.0266(12) Uani 1 1 d . . . . .
H5A H 2.056856 1.159154 -0.120718 0.032 Uiso 1 1 calc R . . . .
C6 C 1.4053(7) 0.8615(5) 0.3147(5) 0.0289(13) Uani 1 1 d . . . . .
H6 H 1.468538 0.921414 0.283970 0.035 Uiso 1 1 calc R . . . .
C7 C 1.3496(7) 0.8490(6) 0.4054(5) 0.0311(13) Uani 1 1 d . . . . .
H7 H 1.375012 0.899233 0.435167 0.037 Uiso 1 1 calc R . . . .
C8 C 1.2534(6) 0.7591(5) 0.4526(4) 0.0265(12) Uani 1 1 d . . . . .
C9 C 1.2170(7) 0.6887(6) 0.4040(4) 0.0275(12) Uani 1 1 d . . . . .
H9 H 1.151448 0.629909 0.432454 0.033 Uiso 1 1 calc R . . . .
C10 C 1.2784(7) 0.7065(6) 0.3139(4) 0.0281(12) Uani 1 1 d . . . . .
H10 H 1.253980 0.657938 0.282474 0.034 Uiso 1 1 calc R . . . .
C11 C 1.1905(7) 0.7435(6) 0.5530(4) 0.0309(13) Uani 1 1 d . . . . .
H11A H 1.267342 0.747854 0.581956 0.037 Uiso 1 1 calc R . . . .
H11B H 1.121249 0.807213 0.562470 0.037 Uiso 1 1 calc R . . . .
C12 C 1.1910(6) 0.5264(6) 0.6121(4) 0.0257(12) Uani 1 1 d . . . . .
C13 C 1.3375(8) 0.4932(7) 0.5948(5) 0.0383(16) Uani 1 1 d . . . . .
H13 H 1.408757 0.547711 0.567209 0.046 Uiso 1 1 calc R . . . .
C14 C 1.3709(8) 0.3757(7) 0.6205(6) 0.0443(18) Uani 1 1 d . . . . .
H14 H 1.467472 0.350507 0.609893 0.053 Uiso 1 1 calc R . . . .
C15 C 1.2653(9) 0.2929(7) 0.6621(5) 0.0419(17) Uani 1 1 d . . . . .
H15 H 1.292718 0.214266 0.678662 0.050 Uiso 1 1 calc R . . . .
C16 C 1.1202(9) 0.3263(7) 0.6789(5) 0.0406(16) Uani 1 1 d . . . . .
H16 H 1.049410 0.271594 0.707243 0.049 Uiso 1 1 calc R . . . .
C17 C 1.0841(7) 0.4448(6) 0.6518(5) 0.0313(13) Uani 1 1 d . . . . .
C18 C 0.9753(7) 0.6127(6) 0.6228(4) 0.0299(13) Uani 1 1 d . . . . .
C19 C 0.8578(7) 0.7046(6) 0.6173(5) 0.0373(16) Uani 1 1 d . . . . .
H19 H 0.901262 0.776538 0.577209 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7441(9) 0.6737(10) 0.5773(6) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.712631 0.595465 0.609110 0.067 Uiso 1 1 calc R . . . .
H20B H 0.786171 0.673049 0.514870 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6129(9) 0.7584(9) 0.5819(6) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.641252 0.835461 0.545109 0.062 Uiso 1 1 calc R . . . .
H21B H 0.540617 0.731988 0.558643 0.062 Uiso 1 1 calc R . . . .
C22 C 0.5503(7) 0.7647(6) 0.6784(5) 0.0348(15) Uani 1 1 d . . . . .
H22 H 0.533281 0.684052 0.713648 0.042 Uiso 1 1 calc R . . . .
C23 C 0.6628(10) 0.8097(9) 0.7127(7) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.689538 0.887217 0.676253 0.070 Uiso 1 1 calc R . . . .
H23B H 0.622727 0.815439 0.774318 0.070 Uiso 1 1 calc R . . . .
C24 C 0.7952(10) 0.7288(9) 0.7091(7) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.868535 0.763142 0.726350 0.071 Uiso 1 1 calc R . . . .
H24B H 0.770453 0.655275 0.752757 0.071 Uiso 1 1 calc R . . . .
C25 C 0.4065(7) 0.8298(6) 0.6919(5) 0.0331(14) Uani 1 1 d . . . . .
C26 C 0.2260(8) 0.9449(6) 0.6674(5) 0.0344(14) Uani 1 1 d . . . . .
C27 C 0.1269(9) 1.0247(7) 0.6315(6) 0.048(2) Uani 1 1 d . . . . .
H27 H 0.153410 1.071494 0.573389 0.057 Uiso 1 1 calc R . . . .
C28 C -0.0104(10) 1.0336(8) 0.6828(7) 0.051(2) Uani 1 1 d . . . . .
H28 H -0.077039 1.086895 0.659096 0.061 Uiso 1 1 calc R . . . .
C29 C -0.0512(9) 0.9642(8) 0.7696(7) 0.049(2) Uani 1 1 d . . . . .
H29 H -0.144883 0.972853 0.802878 0.059 Uiso 1 1 calc R . . . .
C30 C 0.0425(8) 0.8824(7) 0.8084(6) 0.0404(16) Uani 1 1 d . . . . .
H30 H 0.014847 0.836235 0.866707 0.048 Uiso 1 1 calc R . . . .
C31 C 0.1807(7) 0.8737(5) 0.7546(5) 0.0310(13) Uani 1 1 d . . . . .
C32 C 0.3096(9) 0.7282(5) 0.8580(5) 0.0370(16) Uani 1 1 d . . . . .
H32A H 0.214611 0.725497 0.898480 0.044 Uiso 1 1 calc R . . . .
H32B H 0.372395 0.765556 0.881401 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3667(7) 0.6038(6) 0.8586(4) 0.0296(13) Uani 1 1 d . . . . .
C34 C 0.4898(8) 0.5601(6) 0.8883(5) 0.0336(14) Uani 1 1 d . . . . .
H34 H 0.538720 0.607451 0.909033 0.040 Uiso 1 1 calc R . . . .
C35 C 0.5411(7) 0.4472(6) 0.8877(5) 0.0323(14) Uani 1 1 d . . . . .
H35 H 0.626129 0.420886 0.906064 0.039 Uiso 1 1 calc R . . . .
C36 C 0.3488(8) 0.4149(6) 0.8347(5) 0.0337(14) Uani 1 1 d . . . . .
H36 H 0.298613 0.364050 0.818079 0.040 Uiso 1 1 calc R . . . .
C37 C 0.2940(8) 0.5280(6) 0.8309(5) 0.0366(15) Uani 1 1 d . . . . .
H37 H 0.210559 0.553233 0.810397 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.940(5) . ?
Zn1 O3 1.959(5) 2_875 ?
Zn1 N2 2.073(5) . ?
Zn1 N7 2.064(5) 2_766 ?
O1 C1 1.272(8) . ?
O2 C1 1.240(8) . ?
O3 C4 1.259(8) . ?
O4 C4 1.237(8) . ?
N2 C6 1.342(8) . ?
N2 C10 1.352(8) . ?
N3 C11 1.448(8) . ?
N3 C12 1.376(8) . ?
N3 C18 1.370(8) . ?
N4 C17 1.384(9) . ?
N4 C18 1.319(9) . ?
N5 H5 0.8600 . ?
N5 C25 1.311(9) . ?
N5 C26 1.385(9) . ?
N6 C25 1.374(8) . ?
N6 C31 1.390(8) . ?
N6 C32 1.466(9) . ?
N7 C35 1.339(8) . ?
N7 C36 1.350(8) . ?
C1 C2 1.506(8) . ?
C2 C3 1.404(8) . ?
C2 C5 1.394(8) 2_975 ?
C3 C4 1.510(8) . ?
C3 C5 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(9) . ?
C8 C9 1.390(9) . ?
C8 C11 1.519(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(9) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.397(9) . ?
C12 C17 1.392(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(10) . ?
C18 C19 1.489(9) . ?
C19 H19 0.9800 . ?
C19 C20 1.504(12) . ?
C19 C24 1.513(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.528(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.511(11) . ?
C22 H22 0.9800 . ?
C22 C23 1.514(11) . ?
C22 C25 1.505(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.390(10) . ?
C26 C31 1.405(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.518(8) . ?
C33 C34 1.382(9) . ?
C33 C37 1.400(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.382(9) . ?
C37 H37 0.9300 . ?

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 O3 113.7(2) . 2_875 ?
O1 Zn1 N2 112.6(2) . . ?
O1 Zn1 N7 93.0(2) . 2_766 ?
O3 Zn1 N2 103.2(2) 2_875 . ?
O3 Zn1 N7 132.4(2) 2_875 2_766 ?
N7 Zn1 N2 101.4(2) 2_766 . ?
C1 O1 Zn1 124.2(4) . . ?
C4 O3 Zn1 110.7(4) . 2_875 ?
C6 N2 Zn1 124.5(4) . . ?
C6 N2 C10 117.5(6) . . ?
C10 N2 Zn1 117.9(4) . . ?
C12 N3 C11 124.5(5) . . ?
C12 N3 C18 106.4(5) . . ?
C18 N3 C11 129.0(5) . . ?
C18 N4 C17 105.2(6) . . ?
C25 N5 H5 127.4 . . ?
C25 N5 C26 105.2(6) . . ?
C26 N5 H5 127.4 . . ?
C25 N6 C31 106.3(5) . . ?
C25 N6 C32 129.1(6) . . ?
C31 N6 C32 123.1(6) . . ?
C35 N7 Zn1 124.1(4) . 2_766 ?
C35 N7 C36 118.0(5) . . ?
C36 N7 Zn1 117.8(4) . 2_766 ?
O1 C1 C2 113.8(5) . . ?
O2 C1 O1 124.9(6) . . ?
O2 C1 C2 121.3(6) . . ?
C3 C2 C1 122.7(5) . . ?
C5 C2 C1 118.9(5) 2_975 . ?
C5 C2 C3 118.4(5) 2_975 . ?
C2 C3 C4 121.0(5) . . ?
C5 C3 C2 119.6(5) . . ?
C5 C3 C4 119.2(5) . . ?
O3 C4 C3 117.0(6) . . ?
O4 C4 O3 123.0(6) . . ?
O4 C4 C3 119.9(6) . . ?
C2 C5 C3 122.1(5) 2_975 . ?
C2 C5 H5A 119.0 2_975 . ?
C3 C5 H5A 119.0 . . ?
N2 C6 H6 118.5 . . ?
N2 C6 C7 123.0(6) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C11 120.0(6) . . ?
C9 C8 C7 117.7(6) . . ?
C9 C8 C11 122.3(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 123.1(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C8 113.1(5) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C8 C11 H11A 109.0 . . ?
C8 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C13 132.1(6) . . ?
N3 C12 C17 106.0(5) . . ?
C17 C12 C13 121.8(6) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 C12 116.5(7) . . ?
C14 C13 H13 121.7 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(7) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.6(7) . . ?
C17 C16 H16 121.2 . . ?
N4 C17 C12 109.8(6) . . ?
C16 C17 N4 129.5(7) . . ?
C16 C17 C12 120.8(6) . . ?
N3 C18 C19 124.8(6) . . ?
N4 C18 N3 112.6(6) . . ?
N4 C18 C19 122.6(6) . . ?
C18 C19 H19 107.5 . . ?
C18 C19 C20 111.9(7) . . ?
C18 C19 C24 110.0(6) . . ?
C20 C19 H19 107.5 . . ?
C20 C19 C24 112.3(6) . . ?
C24 C19 H19 107.5 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 113.1(7) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.6(7) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22 106.5 . . ?
C21 C22 C23 109.1(7) . . ?
C21 C22 C25 113.3(6) . . ?
C23 C22 H22 106.5 . . ?
C25 C22 H22 106.5 . . ?
C25 C22 C23 114.4(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.6(7) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C19 C24 C23 113.7(8) . . ?
C19 C24 H24A 108.8 . . ?
C19 C24 H24B 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N5 C25 N6 113.2(6) . . ?
N5 C25 C22 123.8(6) . . ?
N6 C25 C22 122.8(6) . . ?
N5 C26 C27 131.2(7) . . ?
N5 C26 C31 110.1(6) . . ?
C31 C26 C27 118.6(7) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(8) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.4(8) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 122.1 . . ?
C29 C30 C31 115.7(8) . . ?
C31 C30 H30 122.1 . . ?
N6 C31 C26 105.1(6) . . ?
N6 C31 C30 131.8(7) . . ?
C26 C31 C30 123.1(6) . . ?
N6 C32 H32A 108.7 . . ?
N6 C32 H32B 108.7 . . ?
N6 C32 C33 114.4(6) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 C37 117.4(6) . . ?
C37 C33 C32 121.0(6) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(6) . . ?
C35 C34 H34 119.5 . . ?
N7 C35 C34 121.6(6) . . ?
N7 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
N7 C36 H36 118.4 . . ?
N7 C36 C37 123.3(6) . . ?
C37 C36 H36 118.4 . . ?
C33 C37 H37 120.7 . . ?
C36 C37 C33 118.6(6) . . ?
C36 C37 H37 120.7 . . ?

_platon_squeeze_details          ?
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 0.500 1.000 174 62 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58363
2 0.41637

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2041701'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 N6 O9 Zn2, H2 O'
_chemical_formula_sum            'C41 H36 N6 O10 Zn2'
_chemical_formula_weight         903.50
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8405(3)
_cell_length_b                   11.9854(4)
_cell_length_c                   15.6874(5)
_cell_angle_alpha                68.832(3)
_cell_angle_beta                 82.546(2)
_cell_angle_gamma                75.177(2)
_cell_volume                     1835.87(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.379
_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            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53347
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                8102
_reflns_number_total             10741
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.021
_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)+(0.0349P)²+1.2921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0900
_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 O(H,H) groups
2.a Free rotating group:
 O10(H10a,H10b)
2.b Rotating group:
 O9(H9a,H9b)
2.c Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C36(H36a,H36b), C27(H27a,H27b), C24(H24a,H24b), C26(H26a,
 H26b), C25(H25a,H25b), C18(H18a,H18b)
2.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C31(H31), C38(H38), C41(H41), C5(H5), C40(H40), C39(H39), C13(H13),
 C32(H32), C34(H34), C33(H33), C15(H15), C23(H23), C16(H16), C14(H14), C22(H22),
  C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zn2 Zn 1.30480(2) 0.83834(2) 0.34782(2) 0.02383(6) Uani 1 1 d . . . . .
Zn1 Zn 0.70663(2) 0.53402(2) 0.22059(2) 0.02573(7) Uani 1 1 d . . . . .
O7 O 1.18760(15) 0.73080(14) 0.39301(11) 0.0305(3) Uani 1 1 d . . . . .
O4 O 0.32218(17) 0.95382(15) 0.22081(10) 0.0371(4) Uani 1 1 d . . . . .
O5 O 0.81961(15) 0.52645(16) 0.31186(10) 0.0345(4) Uani 1 1 d . . . . .
O6 O 0.69138(15) 0.48046(16) 0.43671(11) 0.0351(4) Uani 1 1 d . . . . .
O9 O 0.55865(17) 0.48753(18) 0.30399(12) 0.0483(5) Uani 1 1 d . . . . .
H9A H 0.488111 0.541547 0.285211 0.072 Uiso 1 1 d GR . . . .
H9B H 0.566209 0.490844 0.357512 0.072 Uiso 1 1 d GR . . . .
O1 O 0.66472(19) 0.70457(15) 0.14417(13) 0.0452(4) Uani 1 1 d . . . . .
N4 N 0.23708(16) -0.04190(16) 0.42107(12) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.81050(17) 0.42374(16) 0.15587(12) 0.0261(4) Uani 1 1 d . . . . .
O8 O 1.28424(17) 0.56728(16) 0.35220(13) 0.0426(4) Uani 1 1 d . . . . .
N5 N 0.18966(17) 0.11756(16) 0.46993(13) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.53672(19) 0.66399(16) 0.06493(14) 0.0484(5) Uani 1 1 d . . . . .
N6 N 0.51450(18) 0.22704(17) 0.60061(13) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.8752(2) 0.30457(18) 0.07090(13) 0.0339(4) Uani 1 1 d . . . . .
O3 O 0.4019(2) 0.77365(18) 0.21022(15) 0.0696(7) Uani 1 1 d . . . . .
C9 C 1.10023(18) 0.55612(17) 0.45222(13) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.99996(19) 0.55406(17) 0.40606(13) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.999478 0.590660 0.342726 0.026 Uiso 1 1 calc R . . . .
C7 C 0.90004(19) 0.49875(17) 0.45189(13) 0.0209(4) Uani 1 1 d . . . . .
C10 C 1.2028(2) 0.62033(19) 0.39504(14) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.4443(2) 0.94429(18) 0.08526(13) 0.0233(4) Uani 1 1 d . . . . .
C11 C 0.7747(2) 0.35661(19) 0.11600(14) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.9407(2) 0.4155(2) 0.13557(14) 0.0283(4) Uani 1 1 d . . . . .
C29 C 0.24104(19) 0.07520(19) 0.40025(15) 0.0253(4) Uani 1 1 d . . . . .
C37 C 0.2931(2) 0.24344(19) 0.51928(17) 0.0300(5) Uani 1 1 d . . . . .
C30 C 0.1793(2) -0.07708(19) 0.50884(14) 0.0253(4) Uani 1 1 d . . . . .
C6 C 0.7937(2) 0.50172(17) 0.39717(14) 0.0230(4) Uani 1 1 d . . . . .
C35 C 0.1488(2) 0.0223(2) 0.53975(15) 0.0271(4) Uani 1 1 d . . . . .
C28 C 0.2900(2) 0.1528(2) 0.31167(16) 0.0310(5) Uani 1 1 d . . . . .
H28A H 0.250562 0.238290 0.303009 0.037 Uiso 1 1 calc R . . . .
H28B H 0.263870 0.133661 0.262685 0.037 Uiso 1 1 calc R . . . .
C1 C 0.5777(2) 0.73545(19) 0.08730(15) 0.0306(5) Uani 1 1 d . . . . .
C31 C 0.1470(2) -0.1875(2) 0.56172(15) 0.0323(5) Uani 1 1 d . . . . .
H31 H 0.167555 -0.254696 0.541957 0.039 Uiso 1 1 calc R . . . .
C38 C 0.3954(2) 0.2854(2) 0.46701(17) 0.0359(5) Uani 1 1 d . . . . .
H38 H 0.391465 0.320467 0.403719 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1786(2) 0.2401(2) 0.47442(18) 0.0332(5) Uani 1 1 d . . . . .
H36A H 0.101080 0.261669 0.509164 0.040 Uiso 1 1 calc R . . . .
H36B H 0.172667 0.300257 0.413084 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3840(2) 0.8855(2) 0.17716(15) 0.0294(5) Uani 1 1 d . . . . .
C41 C 0.2998(2) 0.2025(2) 0.61339(17) 0.0366(5) Uani 1 1 d . . . . .
H41 H 0.230259 0.179402 0.650834 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4123(2) 1.07113(19) 0.04252(14) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.353529 1.119026 0.071306 0.031 Uiso 1 1 calc R . . . .
C17 C 0.9819(2) 0.3414(2) 0.08159(15) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.5333(2) 0.87255(18) 0.04239(13) 0.0236(4) Uani 1 1 d . . . . .
C40 C 0.4108(2) 0.1962(2) 0.65153(17) 0.0351(5) Uani 1 1 d . . . . .
H40 H 0.413594 0.169470 0.714901 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4355(2) 0.1370(2) 0.30364(17) 0.0346(5) Uani 1 1 d . . . . .
H27A H 0.464533 0.143789 0.357163 0.042 Uiso 1 1 calc R . . . .
H27B H 0.475912 0.056052 0.301138 0.042 Uiso 1 1 calc R . . . .
C39 C 0.5037(2) 0.2746(2) 0.50971(17) 0.0361(5) Uani 1 1 d . . . . .
H39 H 0.572554 0.301707 0.473568 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6427(2) 0.3398(2) 0.12228(16) 0.0325(5) Uani 1 1 d . . . . .
H24A H 0.629239 0.320525 0.069691 0.039 Uiso 1 1 calc R . . . .
H24B H 0.582957 0.416274 0.120246 0.039 Uiso 1 1 calc R . . . .
C13 C 1.0246(2) 0.4695(2) 0.15832(17) 0.0369(5) Uani 1 1 d . . . . .
H13 H 0.998187 0.518421 0.194685 0.044 Uiso 1 1 calc R . . . .
C32 C 0.0831(2) -0.1935(2) 0.64492(16) 0.0375(5) Uani 1 1 d . . . . .
H32 H 0.060148 -0.266173 0.681724 0.045 Uiso 1 1 calc R . . . .
C26 C 0.4743(2) 0.2346(2) 0.21782(18) 0.0391(6) Uani 1 1 d . . . . .
H26A H 0.453953 0.220653 0.164605 0.047 Uiso 1 1 calc R . . . .
H26B H 0.423802 0.314550 0.216782 0.047 Uiso 1 1 calc R . . . .
C34 C 0.0840(2) 0.0162(2) 0.62366(17) 0.0371(5) Uani 1 1 d . . . . .
H34 H 0.063377 0.082926 0.643903 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6144(2) 0.2369(2) 0.21032(16) 0.0354(5) Uani 1 1 d . . . . .
H25A H 0.666206 0.158302 0.209280 0.043 Uiso 1 1 calc R . . . .
H25B H 0.636304 0.250761 0.263141 0.043 Uiso 1 1 calc R . . . .
N3 N 0.9417(3) -0.1605(2) 0.17751(19) 0.0613(7) Uani 1 1 d . . . . .
C33 C 0.0523(2) -0.0936(3) 0.67484(17) 0.0414(6) Uani 1 1 d . . . . .
H33 H 0.009045 -0.101087 0.731140 0.050 Uiso 1 1 calc R . . . .
C15 C 1.1893(3) 0.3750(3) 0.06913(19) 0.0471(7) Uani 1 1 d . . . . .
H15 H 1.273663 0.363366 0.046838 0.057 Uiso 1 1 calc R . . . .
C23 C 1.0129(3) 0.0271(3) 0.11454(19) 0.0453(6) Uani 1 1 d . . . . .
H23 H 1.078569 0.067020 0.107746 0.054 Uiso 1 1 calc R . . . .
C16 C 1.1074(3) 0.3206(2) 0.04656(18) 0.0439(6) Uani 1 1 d . . . . .
H16 H 1.134257 0.272291 0.009764 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8981(3) 0.0917(2) 0.07397(17) 0.0408(6) Uani 1 1 d . . . . .
C14 C 1.1500(2) 0.4470(3) 0.12422(19) 0.0463(7) Uani 1 1 d . . . . .
H14 H 1.208997 0.481016 0.138702 0.056 Uiso 1 1 calc R . . . .
C22 C 1.0304(3) -0.0962(3) 0.1650(2) 0.0523(7) Uani 1 1 d . . . . .
H22 H 1.108542 -0.136940 0.191844 0.063 Uiso 1 1 calc R . . . .
C18 C 0.8734(3) 0.2266(3) 0.01757(18) 0.0465(7) Uani 1 1 d . . . . .
H18A H 0.937724 0.239711 -0.031913 0.056 Uiso 1 1 calc R . . . .
H18B H 0.790849 0.251111 -0.009442 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8052(3) 0.0250(3) 0.0866(2) 0.0536(7) Uani 1 1 d . . . . .
H20 H 0.726180 0.063397 0.060545 0.064 Uiso 1 1 calc R . . . .
C21 C 0.8312(3) -0.0983(3) 0.1380(2) 0.0622(9) Uani 1 1 d . . . . .
H21 H 0.767558 -0.140854 0.145688 0.075 Uiso 1 1 calc R . . . .
O10 O 0.3342(6) 0.5806(6) 0.1704(4) 0.199(3) Uani 1 1 d . . . . .
H10A H 0.391667 0.617295 0.139803 0.299 Uiso 1 1 d G . . . .
H10B H 0.285958 0.631183 0.193664 0.299 Uiso 1 1 d G . . . .


_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
Zn2 O7 1.9293(14) . ?
Zn2 O4 1.9914(15) 1_655 ?
Zn2 N4 2.0863(17) 1_665 ?
Zn2 N6 2.0672(19) 2_766 ?
Zn1 O5 1.9654(15) . ?
Zn1 O9 1.9954(17) . ?
Zn1 O1 1.9283(16) . ?
Zn1 N1 1.9892(18) . ?
O7 C10 1.281(2) . ?
O4 C4 1.262(3) . ?
O5 C6 1.271(2) . ?
O6 C6 1.238(2) . ?
O1 C1 1.275(3) . ?
N4 C29 1.332(3) . ?
N4 C30 1.399(3) . ?
N1 C11 1.332(3) . ?
N1 C12 1.393(3) . ?
O8 C10 1.226(3) . ?
N5 C29 1.364(3) . ?
N5 C35 1.389(3) . ?
N5 C36 1.470(3) . ?
O2 C1 1.227(3) . ?
N6 C40 1.344(3) . ?
N6 C39 1.339(3) . ?
N2 C11 1.359(3) . ?
N2 C17 1.388(3) . ?
N2 C18 1.467(3) . ?
O3 C4 1.222(3) . ?
C9 C8 1.392(3) . ?
C9 C7 1.407(3) 2_766 ?
C9 C10 1.521(3) . ?
C8 C7 1.397(3) . ?
C7 C6 1.510(3) . ?
C3 C4 1.503(3) . ?
C3 C5 1.391(3) . ?
C3 C2 1.396(3) . ?
C11 C24 1.482(3) . ?
C12 C17 1.396(3) . ?
C12 C13 1.387(3) . ?
C29 C28 1.485(3) . ?
C37 C38 1.381(3) . ?
C37 C36 1.520(3) . ?
C37 C41 1.383(3) . ?
C30 C35 1.391(3) . ?
C30 C31 1.390(3) . ?
C35 C34 1.395(3) . ?
C28 C27 1.534(3) . ?
C1 C2 1.509(3) . ?
C31 C32 1.383(3) . ?
C38 C39 1.381(3) . ?
C41 C40 1.385(3) . ?
C5 C2 1.389(3) 2_675 ?
C17 C16 1.395(3) . ?
C27 C26 1.525(3) . ?
C24 C25 1.541(3) . ?
C13 C14 1.391(4) . ?
C32 C33 1.388(4) . ?
C26 C25 1.515(3) . ?
C34 C33 1.375(4) . ?
N3 C22 1.334(4) . ?
N3 C21 1.333(4) . ?
C15 C16 1.372(4) . ?
C15 C14 1.388(4) . ?
C23 C19 1.382(4) . ?
C23 C22 1.378(4) . ?
C19 C18 1.509(4) . ?
C19 C20 1.392(4) . ?
C20 C21 1.379(4) . ?

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
O7 Zn2 O4 127.15(7) . 1_655 ?
O7 Zn2 N4 100.76(7) . 1_665 ?
O7 Zn2 N6 117.26(7) . 2_766 ?
O4 Zn2 N4 102.12(7) 1_655 1_665 ?
O4 Zn2 N6 106.80(7) 1_655 2_766 ?
N6 Zn2 N4 96.09(7) 2_766 1_665 ?
O5 Zn1 O9 98.79(7) . . ?
O5 Zn1 N1 104.78(7) . . ?
O1 Zn1 O5 105.08(8) . . ?
O1 Zn1 O9 110.91(8) . . ?
O1 Zn1 N1 113.77(8) . . ?
N1 Zn1 O9 120.83(8) . . ?
C10 O7 Zn2 128.90(14) . . ?
C4 O4 Zn2 104.08(14) . 1_455 ?
C6 O5 Zn1 126.21(14) . . ?
C1 O1 Zn1 116.56(15) . . ?
C29 N4 Zn2 130.65(14) . 1_445 ?
C29 N4 C30 106.08(17) . . ?
C30 N4 Zn2 123.23(13) . 1_445 ?
C11 N1 Zn1 130.31(15) . . ?
C11 N1 C12 106.70(18) . . ?
C12 N1 Zn1 122.63(15) . . ?
C29 N5 C35 107.74(17) . . ?
C29 N5 C36 128.05(19) . . ?
C35 N5 C36 124.21(19) . . ?
C40 N6 Zn2 122.09(16) . 2_766 ?
C39 N6 Zn2 118.58(16) . 2_766 ?
C39 N6 C40 117.1(2) . . ?
C11 N2 C17 107.64(19) . . ?
C11 N2 C18 127.3(2) . . ?
C17 N2 C18 125.1(2) . . ?
C8 C9 C7 118.69(17) . 2_766 ?
C8 C9 C10 117.28(17) . . ?
C7 C9 C10 124.02(17) 2_766 . ?
C9 C8 C7 122.04(18) . . ?
C9 C7 C6 121.76(17) 2_766 . ?
C8 C7 C9 119.27(17) . 2_766 ?
C8 C7 C6 118.96(17) . . ?
O7 C10 C9 113.77(18) . . ?
O8 C10 O7 126.94(19) . . ?
O8 C10 C9 119.12(18) . . ?
C5 C3 C4 120.12(18) . . ?
C5 C3 C2 119.42(18) . . ?
C2 C3 C4 120.46(18) . . ?
N1 C11 N2 111.15(19) . . ?
N1 C11 C24 123.8(2) . . ?
N2 C11 C24 125.0(2) . . ?
N1 C12 C17 108.4(2) . . ?
C13 C12 N1 130.6(2) . . ?
C13 C12 C17 120.9(2) . . ?
N4 C29 N5 111.33(18) . . ?
N4 C29 C28 125.15(19) . . ?
N5 C29 C28 123.48(19) . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 C41 117.7(2) . . ?
C41 C37 C36 121.4(2) . . ?
C35 C30 N4 109.11(18) . . ?
C31 C30 N4 130.2(2) . . ?
C31 C30 C35 120.6(2) . . ?
O5 C6 C7 114.96(18) . . ?
O6 C6 O5 125.55(19) . . ?
O6 C6 C7 119.49(18) . . ?
N5 C35 C30 105.74(18) . . ?
N5 C35 C34 132.2(2) . . ?
C30 C35 C34 122.0(2) . . ?
C29 C28 C27 114.52(19) . . ?
O1 C1 C2 113.5(2) . . ?
O2 C1 O1 125.3(2) . . ?
O2 C1 C2 121.1(2) . . ?
C32 C31 C30 117.3(2) . . ?
C37 C38 C39 119.3(2) . . ?
N5 C36 C37 110.94(18) . . ?
O4 C4 C3 118.32(19) . . ?
O3 C4 O4 121.6(2) . . ?
O3 C4 C3 119.9(2) . . ?
C37 C41 C40 119.6(2) . . ?
C2 C5 C3 121.12(19) 2_675 . ?
N2 C17 C12 106.07(19) . . ?
N2 C17 C16 132.0(2) . . ?
C16 C17 C12 121.8(2) . . ?
C3 C2 C1 122.09(18) . . ?
C5 C2 C3 119.46(18) 2_675 . ?
C5 C2 C1 118.38(18) 2_675 . ?
N6 C40 C41 122.6(2) . . ?
C26 C27 C28 110.5(2) . . ?
N6 C39 C38 123.2(2) . . ?
C11 C24 C25 112.80(19) . . ?
C12 C13 C14 116.9(2) . . ?
C31 C32 C33 121.6(2) . . ?
C25 C26 C27 114.3(2) . . ?
C33 C34 C35 116.6(2) . . ?
C26 C25 C24 110.0(2) . . ?
C21 N3 C22 116.0(3) . . ?
C34 C33 C32 121.9(2) . . ?
C16 C15 C14 122.0(2) . . ?
C22 C23 C19 120.2(3) . . ?
C15 C16 C17 116.7(3) . . ?
C23 C19 C18 122.7(2) . . ?
C23 C19 C20 116.4(3) . . ?
C20 C19 C18 120.9(3) . . ?
C15 C14 C13 121.7(3) . . ?
N3 C22 C23 123.7(3) . . ?
N2 C18 C19 113.1(2) . . ?
C21 C20 C19 119.4(3) . . ?
N3 C21 C20 124.3(3) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2041702'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H16 N3 O8 Zn2, H2 O'
_chemical_formula_sum            'C27 H18 N3 O9 Zn2'
_chemical_formula_weight         659.18
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4780(2)
_cell_length_b                   11.9324(3)
_cell_length_c                   13.6431(3)
_cell_angle_alpha                105.021(2)
_cell_angle_beta                 101.269(2)
_cell_angle_gamma                105.692(3)
_cell_volume                     1229.90(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.015
_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            colourlee
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35757
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5117
_reflns_number_total             7205
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.077
_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)+(0.0764P)²+0.6074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1428
_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 O(H,H) groups
2.a Free rotating group:
 O9(H9a,H9b)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C27(H27), C26(H26), C20(H20), C14(H14), C15(H15), C23(H23),
 C11(H11), C12(H12), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zn2 Zn 0.67032(5) 0.24483(3) 0.72540(3) 0.02578(11) Uani 1 1 d . . . . .
Zn1 Zn 0.59681(5) 0.78017(4) 0.57482(3) 0.03209(12) Uani 1 1 d . . . . .
O4 O 0.7932(3) 0.3784(2) 0.68087(18) 0.0330(5) Uani 1 1 d . . . . .
O7 O 0.1718(3) -0.1551(2) 0.3077(2) 0.0380(6) Uani 1 1 d . . . . .
O6 O 0.4643(3) 0.1319(2) 0.5278(2) 0.0369(6) Uani 1 1 d . . . . .
O1 O 0.7726(3) 0.7209(2) 0.5293(2) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.5923(3) 0.3860(2) 0.5526(2) 0.0360(5) Uani 1 1 d . . . . .
O8 O 0.2718(4) 0.0397(2) 0.3179(2) 0.0467(7) Uani 1 1 d . . . . .
O2 O 0.7843(4) 0.6562(3) 0.6679(2) 0.0483(7) Uani 1 1 d . . . . .
O5 O 0.4311(3) 0.1295(3) 0.6826(2) 0.0484(7) Uani 1 1 d . . . . .
N3 N 0.2798(3) 0.6753(2) 1.1177(2) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.1699(3) 0.6318(2) 0.9449(2) 0.0264(5) Uani 1 1 d . . . . .
N1 N 0.4507(4) 0.7461(3) 0.6706(2) 0.0312(6) Uani 1 1 d . . . . .
C4 C 0.8814(4) 0.4594(3) 0.5530(2) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.9072(4) 0.5735(3) 0.5366(2) 0.0238(6) Uani 1 1 d . . . . .
C3 C 1.0232(4) 0.6123(3) 0.4838(2) 0.0261(6) Uani 1 1 d . . . . .
H3 H 1.038031 0.687569 0.472527 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2252(4) 0.7184(3) 1.0424(2) 0.0255(6) Uani 1 1 d . . . . .
C25 C 0.3701(4) 0.9259(3) 1.0291(2) 0.0280(6) Uani 1 1 d . . . . .
C5 C 0.7431(4) 0.4050(3) 0.5989(2) 0.0252(6) Uani 1 1 d . . . . .
C8 C 0.0990(4) -0.0168(3) 0.4303(2) 0.0255(6) Uani 1 1 d . . . . .
C7 C 0.1792(4) 0.0469(3) 0.5385(3) 0.0262(6) Uani 1 1 d . . . . .
C9 C -0.0778(4) -0.0623(3) 0.3942(2) 0.0285(6) Uani 1 1 d . . . . .
H9 H -0.130295 -0.104604 0.322419 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2612(4) 0.5531(3) 1.0670(2) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.8134(4) 0.6552(3) 0.5817(3) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.1928(4) -0.0439(3) 0.3478(3) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.1907(4) 0.5242(3) 0.9581(2) 0.0270(6) Uani 1 1 d . . . . .
C6 C 0.3703(4) 0.1057(3) 0.5849(3) 0.0305(7) Uani 1 1 d . . . . .
C27 C 0.6523(5) 0.9769(3) 1.0039(3) 0.0338(7) Uani 1 1 d . . . . .
H27 H 0.754122 0.960654 1.007005 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2277(5) 0.8484(3) 1.0607(3) 0.0320(7) Uani 1 1 d . . . . .
H24A H 0.240847 0.886935 1.135168 0.038 Uiso 1 1 calc R . . . .
H24B H 0.118759 0.846899 1.020612 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5225(5) 0.9042(3) 1.0321(3) 0.0352(8) Uani 1 1 d . . . . .
H26 H 0.538840 0.839317 1.053562 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2230(4) 0.6833(3) 0.7859(3) 0.0324(7) Uani 1 1 d . . . . .
C20 C 0.2994(5) 0.4649(3) 1.1077(3) 0.0383(8) Uani 1 1 d . . . . .
H20 H 0.346553 0.483094 1.179829 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2503(5) 0.7916(3) 0.7633(3) 0.0370(8) Uani 1 1 d . . . . .
H14 H 0.190900 0.844036 0.784848 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3678(5) 0.8218(3) 0.7077(3) 0.0374(8) Uani 1 1 d . . . . .
H15 H 0.389721 0.897116 0.695839 0.045 Uiso 1 1 calc R . . . .
C16 C 0.0937(5) 0.6461(4) 0.8444(3) 0.0358(8) Uani 1 1 d . . . . .
H16A H 0.039420 0.708057 0.858680 0.043 Uiso 1 1 calc R . . . .
H16B H 0.005667 0.568729 0.799327 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1508(5) 0.4069(3) 0.8863(3) 0.0377(8) Uani 1 1 d . . . . .
H23 H 0.099106 0.387157 0.814483 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4204(5) 0.6393(4) 0.6906(3) 0.0429(9) Uani 1 1 d . . . . .
H11 H 0.474649 0.585094 0.664152 0.051 Uiso 1 1 calc R . . . .
O9 O 0.9024(7) 0.8744(5) 0.8459(3) 0.0968(15) Uani 1 1 d . . . . .
H9A H 0.937179 0.842772 0.794701 0.145 Uiso 1 1 d G . . . .
H9B H 0.859519 0.924369 0.826160 0.145 Uiso 1 1 d G . . . .
C12 C 0.3110(5) 0.6072(4) 0.7493(3) 0.0447(9) Uani 1 1 d . . . . .
H12 H 0.296528 0.533956 0.764329 0.054 Uiso 1 1 calc R . . . .
C21 C 0.2642(6) 0.3487(4) 1.0361(3) 0.0477(10) Uani 1 1 d . . . . .
H21 H 0.288851 0.287678 1.060505 0.057 Uiso 1 1 calc R . . . .
C22 C 0.1924(6) 0.3220(3) 0.9280(3) 0.0484(10) Uani 1 1 d . . . . .
H22 H 0.171768 0.243373 0.882235 0.058 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
Zn2 O4 1.961(2) . ?
Zn2 O7 1.975(2) 2_656 ?
Zn2 O5 1.990(3) . ?
Zn2 N3 2.011(2) 2_667 ?
Zn1 O6 2.025(2) 2_666 ?
Zn1 O1 1.953(2) . ?
Zn1 O3 2.220(3) 2_666 ?
Zn1 O8 2.107(3) 2_666 ?
Zn1 N1 2.011(3) . ?
O4 C5 1.266(4) . ?
O7 C10 1.245(4) . ?
O6 C6 1.255(4) . ?
O1 C1 1.259(4) . ?
O3 C5 1.239(4) . ?
O8 C10 1.252(4) . ?
O2 C1 1.245(4) . ?
O5 C6 1.257(4) . ?
N3 C17 1.323(4) . ?
N3 C19 1.392(4) . ?
N2 C17 1.357(4) . ?
N2 C18 1.393(4) . ?
N2 C16 1.470(4) . ?
N1 C15 1.347(5) . ?
N1 C11 1.341(5) . ?
C4 C2 1.402(4) . ?
C4 C3 1.396(4) 2_766 ?
C4 C5 1.509(4) . ?
C2 C3 1.380(4) . ?
C2 C1 1.504(4) . ?
C17 C24 1.499(4) . ?
C25 C27 1.392(5) 2_677 ?
C25 C24 1.519(4) . ?
C25 C26 1.380(5) . ?
C8 C7 1.402(4) . ?
C8 C9 1.384(4) . ?
C8 C10 1.518(4) . ?
C7 C9 1.385(4) 2_556 ?
C7 C6 1.508(4) . ?
C19 C18 1.400(4) . ?
C19 C20 1.391(5) . ?
C18 C23 1.392(4) . ?
C27 C26 1.391(5) . ?
C13 C14 1.375(5) . ?
C13 C16 1.516(5) . ?
C13 C12 1.381(5) . ?
C20 C21 1.388(5) . ?
C14 C15 1.392(5) . ?
C23 C22 1.374(6) . ?
C11 C12 1.380(5) . ?
C21 C22 1.396(6) . ?

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 Zn2 O7 90.62(11) . 2_656 ?
O4 Zn2 O5 135.60(11) . . ?
O4 Zn2 N3 103.38(10) . 2_667 ?
O7 Zn2 O5 111.11(12) 2_656 . ?
O7 Zn2 N3 111.60(11) 2_656 2_667 ?
O5 Zn2 N3 103.50(11) . 2_667 ?
O6 Zn1 O3 83.60(10) 2_666 2_666 ?
O6 Zn1 O8 83.95(11) 2_666 2_666 ?
O1 Zn1 O6 103.32(11) . 2_666 ?
O1 Zn1 O3 86.58(11) . 2_666 ?
O1 Zn1 O8 105.50(11) . 2_666 ?
O1 Zn1 N1 135.50(11) . . ?
O8 Zn1 O3 164.37(11) 2_666 2_666 ?
N1 Zn1 O6 119.88(11) . 2_666 ?
N1 Zn1 O3 88.00(11) . 2_666 ?
N1 Zn1 O8 90.03(11) . 2_666 ?
C5 O4 Zn2 127.9(2) . . ?
C10 O7 Zn2 133.0(2) . 2_656 ?
C6 O6 Zn1 120.4(2) . 2_666 ?
C1 O1 Zn1 110.1(2) . . ?
C5 O3 Zn1 129.6(2) . 2_666 ?
C10 O8 Zn1 120.8(2) . 2_666 ?
C6 O5 Zn2 107.7(2) . . ?
C17 N3 Zn2 126.8(2) . 2_667 ?
C17 N3 C19 106.4(3) . . ?
C19 N3 Zn2 125.5(2) . 2_667 ?
C17 N2 C18 107.2(3) . . ?
C17 N2 C16 126.6(3) . . ?
C18 N2 C16 126.1(3) . . ?
C15 N1 Zn1 122.2(2) . . ?
C11 N1 Zn1 119.6(2) . . ?
C11 N1 C15 117.9(3) . . ?
C2 C4 C5 122.8(3) . . ?
C3 C4 C2 118.6(3) 2_766 . ?
C3 C4 C5 118.3(3) 2_766 . ?
C4 C2 C1 119.2(3) . . ?
C3 C2 C4 120.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 C3 C4 121.2(3) . 2_766 ?
N3 C17 N2 112.0(3) . . ?
N3 C17 C24 124.7(3) . . ?
N2 C17 C24 123.2(3) . . ?
C27 C25 C24 119.3(3) 2_677 . ?
C26 C25 C27 118.3(3) . 2_677 ?
C26 C25 C24 122.5(3) . . ?
O4 C5 C4 115.6(3) . . ?
O3 C5 O4 125.7(3) . . ?
O3 C5 C4 118.7(3) . . ?
C7 C8 C10 124.5(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C10 116.3(3) . . ?
C8 C7 C6 123.3(3) . . ?
C9 C7 C8 118.5(3) 2_556 . ?
C9 C7 C6 118.1(3) 2_556 . ?
C8 C9 C7 122.3(3) . 2_556 ?
N3 C19 C18 108.6(3) . . ?
C20 C19 N3 130.8(3) . . ?
C20 C19 C18 120.6(3) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 119.2(3) . . ?
O7 C10 O8 124.1(3) . . ?
O7 C10 C8 114.6(3) . . ?
O8 C10 C8 121.0(3) . . ?
N2 C18 C19 105.7(3) . . ?
C23 C18 N2 131.9(3) . . ?
C23 C18 C19 122.3(3) . . ?
O6 C6 O5 121.5(3) . . ?
O6 C6 C7 120.8(3) . . ?
O5 C6 C7 117.7(3) . . ?
C26 C27 C25 120.0(3) . 2_677 ?
C17 C24 C25 113.2(3) . . ?
C25 C26 C27 121.7(3) . . ?
C14 C13 C16 120.8(3) . . ?
C14 C13 C12 117.9(3) . . ?
C12 C13 C16 121.2(3) . . ?
C21 C20 C19 117.3(4) . . ?
C13 C14 C15 119.3(3) . . ?
N1 C15 C14 122.4(3) . . ?
N2 C16 C13 113.1(3) . . ?
C22 C23 C18 116.0(4) . . ?
N1 C11 C12 122.0(4) . . ?
C11 C12 C13 120.3(4) . . ?
C20 C21 C22 121.0(4) . . ?
C23 C22 C21 122.8(3) . . ?

_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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2041700'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 N3 O4 Zn, 1.5(H O)'
_chemical_formula_sum            'C20 H17.50 N3 O5.50 Zn'
_chemical_formula_weight         453.24
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.84390(10)
_cell_length_b                   10.2104(2)
_cell_length_c                   10.7211(2)
_cell_angle_alpha                99.388(2)
_cell_angle_beta                 96.1840(10)
_cell_angle_gamma                101.9350(10)
_cell_volume                     924.41(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.371
_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            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             465
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26764
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4395
_reflns_number_total             5385
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.337
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.086
_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)+(0.0462P)²+0.1385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0887
_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 O(H) groups
2. Others
 Fixed Sof: O6(0.5) H6(0.5)
3.a Free rotating group:
 O5(H5A), O6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C17(H17), C18(H18), C19(H19), C9(H9), C13(H13), C12(H12),
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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 0.36221(2) 0.80597(2) 0.84707(2) 0.02588(7) Uani 1 1 d . . . . .
O3 O 0.69373(15) 1.19946(13) 0.98372(13) 0.0326(3) Uani 1 1 d . . . . .
O4 O 0.76541(16) 1.15757(14) 0.79302(13) 0.0364(3) Uani 1 1 d . . . . .
O2 O 0.65230(17) 0.71760(13) 0.93043(16) 0.0445(4) Uani 1 1 d . . . . .
O1 O 0.58223(15) 0.89534(13) 0.86758(15) 0.0393(3) Uani 1 1 d . . . . .
N1 N 0.26938(17) 0.62131(14) 0.73710(14) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.27489(17) -0.05201(14) 0.76419(14) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.16333(18) 0.40071(14) 0.66565(15) 0.0277(3) Uani 1 1 d . . . . .
C10 C 0.1994(2) 0.50445(16) 0.76885(17) 0.0253(3) Uani 1 1 d . . . . .
C4 C 0.77032(19) 1.14268(16) 0.90536(17) 0.0237(3) Uani 1 1 d . . . . .
C5 C 1.03756(19) 1.13646(16) 0.99803(17) 0.0234(3) Uani 1 1 d . . . . .
H5 H 1.062990 1.229241 0.996755 0.028 Uiso 1 1 calc R . . . .
C2 C 0.84569(18) 0.92408(15) 0.95748(16) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.68187(19) 0.83647(16) 0.91556(16) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.88389(18) 1.06405(15) 0.95520(16) 0.0216(3) Uani 1 1 d . . . . .
C16 C 0.1444(2) 0.15582(17) 0.68912(17) 0.0253(3) Uani 1 1 d . . . . .
C15 C 0.0623(2) 0.26426(17) 0.65701(19) 0.0305(4) Uani 1 1 d . . . . .
H15A H 0.006448 0.233947 0.570692 0.037 Uiso 1 1 calc R . . . .
H15B H -0.014795 0.272242 0.713994 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1701(2) 0.48731(18) 0.89998(17) 0.0310(4) Uani 1 1 d . . . . .
H7A H 0.246593 0.556210 0.961228 0.037 Uiso 1 1 calc R . . . .
H7B H 0.186051 0.398915 0.912505 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0549(2) 0.02260(17) 0.67421(18) 0.0298(4) Uani 1 1 d . . . . .
H20 H -0.049899 0.000987 0.638632 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2787(2) 0.59075(18) 0.60671(18) 0.0295(4) Uani 1 1 d . . . . .
C17 C 0.3007(2) 0.18023(18) 0.73868(19) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.364638 0.266832 0.747448 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3620(2) 0.07589(18) 0.77521(19) 0.0324(4) Uani 1 1 d . . . . .
H18 H 0.467336 0.094428 0.808670 0.039 Uiso 1 1 calc R . . . .
C6 C 0.0060(2) 0.49778(19) 0.92876(18) 0.0341(4) Uani 1 1 d . . . . .
H6A H -0.017533 0.579609 0.904381 0.041 Uiso 1 1 calc R . . . .
H6B H -0.070569 0.419930 0.878317 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1240(2) -0.07606(18) 0.71288(19) 0.0310(4) Uani 1 1 d . . . . .
H19 H 0.062955 -0.164003 0.702980 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2147(2) 0.45202(18) 0.56114(18) 0.0293(4) Uani 1 1 d . . . . .
C9 C 0.3379(3) 0.6746(2) 0.5239(2) 0.0465(5) Uani 1 1 d . . . . .
H9 H 0.378209 0.767636 0.552202 0.056 Uiso 1 1 calc R . . . .
C13 C 0.2159(3) 0.3901(2) 0.4355(2) 0.0421(5) Uani 1 1 d . . . . .
H13 H 0.177303 0.296832 0.407184 0.051 Uiso 1 1 calc R . . . .
C12 C 0.2768(3) 0.4731(3) 0.3550(2) 0.0523(6) Uani 1 1 d . . . . .
H12 H 0.279953 0.435255 0.270640 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3340(3) 0.6137(3) 0.3986(2) 0.0563(7) Uani 1 1 d . . . . .
H11 H 0.370538 0.667628 0.341250 0.068 Uiso 1 1 calc R . . . .
O5 O 0.6474(4) 0.9751(3) 0.5636(3) 0.1157(10) Uani 1 1 d . . . . .
H5A H 0.674289 1.041878 0.626308 0.173 Uiso 1 1 d G . . . .
O6 O 0.5057(7) 0.4451(5) 0.8911(6) 0.1050(17) Uani 0.5 1 d . . P . .
H6 H 0.540163 0.530214 0.918645 0.158 Uiso 0.5 1 d G . P . .


_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 O3 1.9375(13) 2_677 ?
Zn1 O1 1.9431(13) . ?
Zn1 N1 2.0112(14) . ?
Zn1 N3 2.0553(15) 1_565 ?
O3 C4 1.275(2) . ?
O4 C4 1.236(2) . ?
O2 C1 1.228(2) . ?
O1 C1 1.275(2) . ?
N1 C10 1.340(2) . ?
N1 C8 1.397(2) . ?
N3 C18 1.352(2) . ?
N3 C19 1.344(2) . ?
N2 C10 1.360(2) . ?
N2 C15 1.474(2) . ?
N2 C14 1.393(2) . ?
C10 C7 1.488(2) . ?
C4 C3 1.516(2) . ?
C5 C2 1.389(2) 2_777 ?
C5 C3 1.394(2) . ?
C2 C1 1.515(2) . ?
C2 C3 1.404(2) . ?
C16 C15 1.508(2) . ?
C16 C20 1.400(2) . ?
C16 C17 1.383(3) . ?
C7 C6 1.537(3) . ?
C20 C19 1.377(3) . ?
C8 C14 1.396(2) . ?
C8 C9 1.399(3) . ?
C17 C18 1.383(3) . ?
C6 C6 1.537(4) 2_567 ?
C14 C13 1.393(3) . ?
C9 C11 1.378(3) . ?
C13 C12 1.380(3) . ?
C12 C11 1.402(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
O3 Zn1 O1 107.55(6) 2_677 . ?
O3 Zn1 N1 107.71(6) 2_677 . ?
O3 Zn1 N3 112.20(6) 2_677 1_565 ?
O1 Zn1 N1 123.45(6) . . ?
O1 Zn1 N3 97.60(6) . 1_565 ?
N1 Zn1 N3 108.01(6) . 1_565 ?
C4 O3 Zn1 139.96(12) . 2_677 ?
C1 O1 Zn1 118.22(11) . . ?
C10 N1 Zn1 130.20(12) . . ?
C10 N1 C8 106.29(14) . . ?
C8 N1 Zn1 123.35(11) . . ?
C18 N3 Zn1 120.64(12) . 1_545 ?
C19 N3 Zn1 121.55(12) . 1_545 ?
C19 N3 C18 117.19(15) . . ?
C10 N2 C15 126.71(15) . . ?
C10 N2 C14 108.17(14) . . ?
C14 N2 C15 124.22(15) . . ?
N1 C10 N2 110.96(15) . . ?
N1 C10 C7 125.16(15) . . ?
N2 C10 C7 123.83(15) . . ?
O3 C4 C3 118.49(15) . . ?
O4 C4 O3 123.01(16) . . ?
O4 C4 C3 118.24(15) . . ?
C2 C5 C3 122.79(14) 2_777 . ?
C5 C2 C1 118.46(14) 2_777 . ?
C5 C2 C3 118.70(14) 2_777 . ?
C3 C2 C1 122.82(15) . . ?
O2 C1 O1 124.51(16) . . ?
O2 C1 C2 119.92(16) . . ?
O1 C1 C2 115.57(14) . . ?
C5 C3 C4 116.92(14) . . ?
C5 C3 C2 118.51(15) . . ?
C2 C3 C4 124.55(15) . . ?
C20 C16 C15 117.92(15) . . ?
C17 C16 C15 124.44(15) . . ?
C17 C16 C20 117.55(16) . . ?
N2 C15 C16 115.81(15) . . ?
C10 C7 C6 114.75(16) . . ?
C19 C20 C16 119.15(17) . . ?
N1 C8 C14 109.07(15) . . ?
N1 C8 C9 130.66(17) . . ?
C14 C8 C9 120.27(18) . . ?
C16 C17 C18 120.00(16) . . ?
N3 C18 C17 122.58(17) . . ?
C6 C6 C7 111.3(2) 2_567 . ?
N3 C19 C20 123.49(16) . . ?
N2 C14 C8 105.49(15) . . ?
C13 C14 N2 132.37(17) . . ?
C13 C14 C8 122.09(18) . . ?
C11 C9 C8 117.4(2) . . ?
C12 C13 C14 117.1(2) . . ?
C13 C12 C11 121.0(2) . . ?
C9 C11 C12 122.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
