# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2226533'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_chemical_formula_moiety         'C22 H14 Cl N3 O2 Zn, H2 O, 1[C4H9NO], 2[H2O]'
_chemical_formula_sum            'C26 H29 Cl1 N4 O6 Zn1'
_chemical_formula_weight         594.392
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   11.976(4)
_cell_length_b                   9.343(3)
_cell_length_c                   21.923(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.910(5)
_cell_angle_gamma                90
_cell_volume                     2429.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.78
_exptl_absorpt_coefficient_mu    1.174
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1234.728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.9928
_diffrn_reflns_Laue_measured_fraction_max 0.9928
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5747
_diffrn_reflns_point_group_measured_fraction_full 0.8512
_diffrn_reflns_point_group_measured_fraction_max 0.8512
_diffrn_reflns_theta_full        24.8074
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         2.85
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.709
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              23
_reflns_limit_l_min              -25
_reflns_number_gt                3069
_reflns_number_total             3530
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.3766
_refine_diff_density_min         -0.5449
_refine_diff_density_rms         0.0736
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.074(16)
_refine_ls_d_res_high            0.8470
_refine_ls_d_res_low             7.1401
_refine_ls_goodness_of_fit_ref   1.0203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.0188
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1034
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2
 1.35 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C2, Zn1, Cl2, O1, O2, C1, C3, C7, C4, C6, C5, C8, C9, C12, C10, C11, C13, N1,
 C18, C14, C17, C19, C22, C15, C16, C20, C21, N2, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O3(H3a,H3b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.82957(4) -0.18941(5) 0.70884(3) 0.02845(18) Uani 1.000000 . U
C1 C 0.7829(5) 0.0254(6) 0.7748(3) 0.0462(16) Uani 1.000000 D U
C2 C 0.7431(4) 0.1547(5) 0.7978(3) 0.0332(13) Uani 1.000000 D U
C3 C 0.7218(5) 0.1633(6) 0.8568(3) 0.0449(16) Uani 1.000000 . U
H3 H 0.7374(5) 0.0840(6) 0.8821(3) 0.0538(19) Uiso 1.000000 R .
C4 C 0.6774(5) 0.2861(6) 0.8816(3) 0.0398(15) Uani 1.000000 . U
H4 H 0.6688(5) 0.2885(6) 0.9231(3) 0.0477(18) Uiso 1.000000 R .
C5 C 0.6466(4) 0.4030(5) 0.8448(3) 0.0271(12) Uani 1.000000 . U
C6 C 0.6677(5) 0.3953(6) 0.7840(3) 0.0439(16) Uani 1.000000 . U
H6 H 0.6496(5) 0.4726(6) 0.7578(3) 0.0527(19) Uiso 1.000000 R .
C7 C 0.7153(5) 0.2739(6) 0.7621(3) 0.0436(16) Uani 1.000000 . U
H7 H 0.7290(5) 0.2729(6) 0.7214(3) 0.0523(19) Uiso 1.000000 R .
C8 C 0.5927(4) 0.5291(5) 0.8687(2) 0.0246(12) Uani 1.000000 . U
C9 C 0.5602(4) 0.5281(6) 0.9274(3) 0.0334(13) Uani 1.000000 . U
H9 H 0.5724(4) 0.4468(6) 0.9519(3) 0.0401(16) Uiso 1.000000 R .
C10 C 0.5095(4) 0.6485(5) 0.9497(2) 0.0249(12) Uani 1.000000 . U
C11 C 0.5204(4) 0.7694(5) 0.8593(2) 0.0238(12) Uani 1.000000 . U
C12 C 0.5724(5) 0.6565(6) 0.8345(3) 0.0336(14) Uani 1.000000 . U
H12 H 0.5939(5) 0.6640(6) 0.7955(3) 0.0403(16) Uiso 1.000000 R .
C13 C 0.4731(4) 0.6538(5) 1.0111(3) 0.0289(12) Uani 1.000000 . U
C14 C 0.5006(5) 0.5563(6) 1.0563(3) 0.0364(14) Uani 1.000000 . U
H14 H 0.5454(5) 0.4787(6) 1.0489(3) 0.0437(17) Uiso 1.000000 R .
C15 C 0.4637(4) 0.5690(5) 1.1133(2) 0.0320(13) Uani 1.000000 . U
H15 H 0.4843(4) 0.4993(5) 1.1430(2) 0.0384(16) Uiso 1.000000 R .
C16 C 0.3685(5) 0.7746(6) 1.0817(3) 0.0375(15) Uani 1.000000 . U
H16 H 0.3212(5) 0.8494(6) 1.0895(3) 0.0450(17) Uiso 1.000000 R .
C17 C 0.4050(5) 0.7652(6) 1.0246(3) 0.0351(14) Uani 1.000000 . U
H17 H 0.3833(5) 0.8348(6) 0.9950(3) 0.0421(17) Uiso 1.000000 R .
C18 C 0.4891(4) 0.9018(5) 0.8223(3) 0.0289(13) Uani 1.000000 . U
C19 C 0.4553(5) 1.0220(6) 0.8527(3) 0.0453(16) Uani 1.000000 . U
H19 H 0.4585(5) 1.0222(6) 0.8953(3) 0.0543(19) Uiso 1.000000 R .
C20 C 0.4173(5) 1.1403(6) 0.8187(3) 0.0435(16) Uani 1.000000 . U
H20 H 0.3905(5) 1.2176(6) 0.8391(3) 0.0521(19) Uiso 1.000000 R .
C21 C 0.4573(5) 1.0374(6) 0.7315(3) 0.0437(16) Uani 1.000000 . U
H21 H 0.4623(5) 1.0431(6) 0.6896(3) 0.0525(19) Uiso 1.000000 R .
C22 C 0.4920(5) 0.9140(6) 0.7614(3) 0.0390(15) Uani 1.000000 . U
H22 H 0.5177(5) 0.8380(6) 0.7397(3) 0.0468(18) Uiso 1.000000 R .
Cl2 Cl 0.66214(11) -0.29311(15) 0.67128(7) 0.0429(4) Uani 1.000000 . U
N1 N 0.4891(4) 0.7676(4) 0.9146(2) 0.0311(11) Uani 1.000000 . U
N2 N 0.4004(4) 0.6765(5) 1.1268(2) 0.0328(11) Uani 1.000000 . U
N3 N 0.4167(4) 1.1501(5) 0.7582(2) 0.0334(11) Uani 1.000000 . U
O1 O 0.8219(4) 0.0247(4) 0.7230(2) 0.0530(13) Uani 1.000000 . U
O2 O 0.7789(4) -0.0896(5) 0.8025(2) 0.0671(16) Uani 1.000000 . U
O3 O 0.5872(5) -0.2261(6) 0.5251(3) 0.0902(19) Uani 1.000000 . .
H3a H 0.6307(5) -0.2453(6) 0.5581(3) 0.08(3) Uiso 1.000000 R .
H3b H 0.6009(5) -0.1547(6) 0.5032(3) 0.13(4) Uiso 1.000000 R .


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 Cl2 2.2767(15) . y
Zn1 N2 2.095(4) 4_554 y
Zn1 N3 2.048(4) 3_535 y
Zn1 O1 2.029(4) . y
Zn1 O2 2.407(5) . y
C1 C2 1.417(6) . ?
C1 O1 1.285(8) . ?
C1 O2 1.238(7) . ?
C2 C3 1.355(8) . ?
C2 C7 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(7) . ?
C5 C6 1.392(7) . ?
C5 C8 1.474(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(7) . ?
C8 C12 1.410(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(7) . ?
C10 C13 1.472(7) . ?
C10 N1 1.357(6) . ?
C11 C12 1.375(7) . ?
C11 C18 1.498(7) . ?
C11 N1 1.318(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(7) . ?
C13 C17 1.379(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9300 . ?
C15 N2 1.316(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(8) . ?
C16 N2 1.363(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(7) . ?
C18 C22 1.345(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C20 N3 1.328(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(8) . ?
C21 N3 1.329(7) . ?
C22 H22 0.9300 . ?
O3 H3a 0.8496 . ?
O3 H3b 0.8513 . ?

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
N2 Zn1 Cl2 98.89(13) 4_554 . y
N3 Zn1 Cl2 103.81(14) 3_535 . y
N3 Zn1 N2 104.99(18) 3_535 4_554 y
O1 Zn1 Cl2 114.76(15) . . y
O1 Zn1 N2 96.15(17) . 4_554 y
O1 Zn1 N3 132.18(19) . 3_535 y
O2 Zn1 Cl2 99.24(13) . . y
O2 Zn1 N2 152.77(19) . 4_554 y
O2 Zn1 N3 90.15(17) . 3_535 y
O2 Zn1 O1 57.67(16) . . y
O1 C1 C2 119.9(5) . . ?
O2 C1 C2 121.9(6) . . ?
O2 C1 O1 118.2(5) . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 C1 123.8(6) . . ?
C7 C2 C3 115.6(5) . . ?
H3 C3 C2 118.4(3) . . ?
C4 C3 C2 123.3(5) . . ?
C4 C3 H3 118.4(3) . . ?
H4 C4 C3 119.8(3) . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8(3) . . ?
C6 C5 C4 116.8(5) . . ?
C8 C5 C4 121.4(5) . . ?
C8 C5 C6 121.8(5) . . ?
H6 C6 C5 119.6(3) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6(4) . . ?
C6 C7 C2 123.1(6) . . ?
H7 C7 C2 118.4(3) . . ?
H7 C7 C6 118.4(4) . . ?
C9 C8 C5 120.9(5) . . ?
C12 C8 C5 122.6(4) . . ?
C12 C8 C9 116.5(4) . . ?
H9 C9 C8 119.8(3) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8(3) . . ?
C13 C10 C9 123.0(5) . . ?
N1 C10 C9 121.0(5) . . ?
N1 C10 C13 116.0(4) . . ?
C18 C11 C12 120.9(5) . . ?
N1 C11 C12 123.8(5) . . ?
N1 C11 C18 115.2(4) . . ?
C11 C12 C8 119.5(5) . . ?
H12 C12 C8 120.2(3) . . ?
H12 C12 C11 120.2(3) . . ?
C14 C13 C10 125.0(5) . . ?
C17 C13 C10 118.7(5) . . ?
C17 C13 C14 116.3(5) . . ?
H14 C14 C13 119.1(3) . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1(3) . . ?
H15 C15 C14 118.9(3) . . ?
N2 C15 C14 122.2(5) . . ?
N2 C15 H15 118.9(3) . . ?
C17 C16 H16 119.3(3) . . ?
N2 C16 H16 119.3(3) . . ?
N2 C16 C17 121.4(5) . . ?
C16 C17 C13 120.8(5) . . ?
H17 C17 C13 119.6(3) . . ?
H17 C17 C16 119.6(3) . . ?
C19 C18 C11 118.3(5) . . ?
C22 C18 C11 124.6(5) . . ?
C22 C18 C19 117.1(5) . . ?
H19 C19 C18 120.5(3) . . ?
C20 C19 C18 119.0(6) . . ?
C20 C19 H19 120.5(4) . . ?
H20 C20 C19 118.2(4) . . ?
N3 C20 C19 123.5(5) . . ?
N3 C20 H20 118.2(3) . . ?
C22 C21 H21 117.8(3) . . ?
N3 C21 H21 117.8(3) . . ?
N3 C21 C22 124.3(6) . . ?
C21 C22 C18 120.1(5) . . ?
H22 C22 C18 120.0(3) . . ?
H22 C22 C21 120.0(3) . . ?
C11 N1 C10 118.7(4) . . ?
C15 N2 Zn1 123.4(4) . 4_455 ?
C16 N2 Zn1 118.5(4) . 4_455 ?
C16 N2 C15 117.6(5) . . ?
C20 N3 Zn1 120.7(4) . 3_465 ?
C21 N3 Zn1 122.5(4) . 3_465 ?
C21 N3 C20 115.7(5) . . ?
C1 O1 Zn1 99.8(3) . . ?
C1 O2 Zn1 83.5(4) . . ?
H3b O3 H3a 120.1 . . ?

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 N2 C15 C14 173.7(4) 4_455 . . . ?
Zn1 N2 C16 C17 -174.7(4) 4_455 . . . ?
Zn1 N3 C20 C19 167.3(5) 3_465 . . . ?
Zn1 N3 C21 C22 -164.1(5) 3_465 . . . ?
Zn1 O1 C1 C2 -168.0(3) . . . . ?
Zn1 O1 C1 O2 10.2(4) . . . . ?
Zn1 O2 C1 C2 169.7(3) . . . . ?
Zn1 O2 C1 O1 -8.5(4) . . . . ?
C1 C2 C3 C4 -177.0(6) . . . . ?
C1 C2 C7 C6 174.5(6) . . . . ?
C2 C3 C4 C5 4.0(7) . . . . ?
C2 C7 C6 C5 0.8(7) . . . . ?
C3 C4 C5 C6 -3.5(7) . . . . ?
C3 C4 C5 C8 175.7(5) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C8 C9 -6.8(6) . . . . ?
C4 C5 C8 C12 172.3(5) . . . . ?
C5 C8 C9 C10 179.8(5) . . . . ?
C5 C8 C12 C11 179.2(5) . . . . ?
C8 C9 C10 C13 179.8(5) . . . . ?
C8 C9 C10 N1 1.0(6) . . . . ?
C8 C12 C11 C18 -175.0(5) . . . . ?
C8 C12 C11 N1 1.1(7) . . . . ?
C9 C10 C13 C14 11.8(6) . . . . ?
C9 C10 C13 C17 -167.7(5) . . . . ?
C9 C10 N1 C11 -1.5(6) . . . . ?
C10 C13 C14 C15 179.5(5) . . . . ?
C10 C13 C17 C16 179.9(5) . . . . ?
C10 N1 C11 C12 0.5(6) . . . . ?
C10 N1 C11 C18 176.8(5) . . . . ?
C11 C18 C19 C20 -174.6(5) . . . . ?
C11 C18 C22 C21 177.3(6) . . . . ?
C13 C14 C15 N2 -0.3(7) . . . . ?
C13 C17 C16 N2 1.5(7) . . . . ?
C14 C15 N2 C16 2.0(7) . . . . ?
C15 N2 C16 C17 -2.6(6) . . . . ?
C18 C19 C20 N3 -4.0(7) . . . . ?
C18 C22 C21 N3 -1.7(7) . . . . ?
C19 C20 N3 C21 -0.9(8) . . . . ?
C20 N3 C21 C22 3.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 264 electrons were 
found in a volume of 622Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C4H9NO], 2[H2O] per Formula Unit 
which account for 272 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.203 0.655 0.546 311.2 131.6 '2 C4H9NO,4 H2O'
2 0.538 0.010 0.046 311.2 131.5 '2 C4H9NO,4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C1 C2 1 1.3500 0.0100 -0.0670

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Zn1 C1 0.004000 0.000395 0.012689 -0.012865
Zn1 Cl2 0.004000 0.000807 0.002465 0.003532
Zn1 O1 0.004000 -0.001808 -0.014232 -0.001345

# start Validation Reply Form

_vrf_PLAT027_compound3           
;
PROBLEM: diffrn_reflns_theta_full value (too) Low ......      24.81 Degree 
RESPONSE: A full set of data was collected, however the high angle 
disagreeable reflectionsdata was omitted.
;
_vrf_PLAT420_compound3           
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check 
RESPONSE: This is due to the use of solvent MASK to remove highly disordered 
solvent molecules DMA.
;
_vrf_PLAT987_compound3           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: This is due to the highly disordered solvent molecules 
in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 2226534'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H18 N3 O4 Zn, C44 H33 Cl1.5 N6 O6.5 Zn2, N O2.705, 3(C4 H9 N O), 0.5(H2 O)'
_chemical_formula_sum            'C78 H79 Cl1.50 N13 O16.70 Zn3'
_chemical_formula_weight         1715.10
_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'
Cl Cl 0.1484 0.1585 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.8121(19)
_cell_length_b                   21.163(3)
_cell_length_c                   15.335(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.952(2)
_cell_angle_gamma                90
_cell_volume                     3799.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.150
_diffrn_reflns_theta_min         2.594
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_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                6546
_reflns_number_total             9024
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.237
_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)+(0.0868P)²+4.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N47-C50
 1.229 with sigma of 0.001
 O10-N10 = O11-N10
 2.1 with sigma of 0.02
 Zn2-Cl1 \\sim Zn2A-Cl1
 with sigma of 0.02
 Zn2-O1 \\sim Zn2A-O1
 with sigma of 0.02
 N47-C51 \\sim N47-C52 \\sim O53-C50
 with sigma of 0.001
 N47-O53 \\sim O53-C9
 with sigma of 0.02
 C9-C50 \\sim C9A-C50A
 with sigma of 0.02
 C51-N47 \\sim C51A-N47A
 with sigma of 0.02
 C52-N47 \\sim C52A-N47A
 with sigma of 0.02
 C50-O53 \\sim C50A-O53A
 with sigma of 0.02
 C9-N47 \\sim C9A-N47A
 with sigma of 0.04
 C9-O53 \\sim C9A-O53A
 with sigma of 0.04
 C50-C50A \\sim C51-C52
 with sigma of 0.04
3. Restrained planarity
 C9, C51, C52, N47, C50, O53
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim O3: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.008 within 2A
C51A \\sim C52: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C51 \\sim C9A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(Zn2) \\sim Ueq, Uanis(Zn2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A)
\\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C9A) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(Zn2) = Uanis(Zn2A)
5. Rigid body (RIGU) restrains
 C46, O8, C45, N7, C49, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C9, N47, O53, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C9A, N47A, O53A, C51A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Zn2(0.25) Cl1(0.75) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5)
 H43(0.5) C44(0.5) H44(0.5) C9(0.25) H9A(0.25) H9B(0.25) H9C(0.25) C51(0.25)
 H51A(0.25) H51B(0.25) H51C(0.25) C52(0.25) H52A(0.25) H52B(0.25) H52C(0.25)
 N47(0.25) C50(0.25) O53(0.25) C50A(0.25) C9A(0.25) H9AA(0.25) H9AB(0.25)
 H9AC(0.25) N47A(0.25) O53A(0.25) C51A(0.25) H51D(0.25) H51E(0.25) H51F(0.25)
 C52A(0.25) H52D(0.25) H52E(0.25) H52F(0.25) O9(0.25) H9D(0.25) H9E(0.25)
 Zn2A(0.75) O3(0.25) H3A(0.25) H3B(0.25)
7.a Riding coordinates:
 C51(H51A,H51B,H51C), C9A(H9AA,H9AB,H9AC), O9(H9D,H9E), O3(H3A,H3B)
7.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C47(H47), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44)
7.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C9(H9A,H9B,
 H9C), C52(H52A,H52B,H52C), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.51550(4) 0.750000 -0.62631(3) 0.03938(17) Uani 1 2 d S T P . .
Zn2 Zn 0.2970(4) 0.58012(17) 0.5538(3) 0.0355(2) Uani 0.25 1 d D U P A 2
Cl1 Cl 0.3035(2) 0.44719(9) 0.5715(2) 0.0560(5) Uani 0.75 1 d . U P A 3
N1 N -0.0992(2) 0.58578(14) -0.24203(18) 0.0335(6) Uani 1 1 d . . . . .
N2 N -0.5222(2) 0.57111(16) -0.36261(19) 0.0423(7) Uani 1 1 d . . . . .
N3 N 0.2100(2) 0.57917(14) -0.36250(19) 0.0374(6) Uani 1 1 d . . . . .
N4 N -0.1139(3) 0.750000 0.1684(2) 0.0320(8) Uani 1 2 d S T P . .
N5 N 0.3103(3) 0.750000 0.2879(3) 0.0408(10) Uani 1 2 d S T P . .
N6 N -0.4213(3) 0.750000 0.2909(3) 0.0385(9) Uani 1 2 d S T P . .
O1 O 0.3065(2) 0.67069(16) 0.5573(2) 0.0636(8) Uani 1 1 d D . . . .
H1A H 0.238643 0.684567 0.529116 0.095 Uiso 1 1 d R U . A .
H1B H 0.340898 0.684327 0.523955 0.095 Uiso 1 1 d R U . . .
O2 O -0.5179(2) 0.64849(14) -0.63311(19) 0.0523(7) Uani 1 1 d . . . . .
H2A H -0.560267 0.634080 -0.607019 0.079 Uiso 1 1 d R U . . .
H2B H -0.451681 0.634421 -0.598718 0.079 Uiso 1 1 d R U . . .
O5 O -0.3760(3) 0.750000 -0.4926(2) 0.0529(10) Uani 1 2 d S T P . .
O6 O -0.5433(3) 0.750000 -0.4867(2) 0.0414(8) Uani 1 2 d S T P . .
C2 C 0.1666(3) 0.57962(17) 0.2649(2) 0.0386(8) Uani 1 1 d . . . . .
C3 C 0.0491(3) 0.5812(2) 0.2189(2) 0.0467(9) Uani 1 1 d . . . . .
H3 H 0.005233 0.579775 0.254553 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0047(3) 0.58477(19) 0.1200(2) 0.0428(8) Uani 1 1 d . . . . .
H4 H -0.083964 0.586129 0.090428 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0582(3) 0.58636(16) 0.0649(2) 0.0328(7) Uani 1 1 d . . . . .
C6 C 0.1765(3) 0.5840(2) 0.1125(3) 0.0586(12) Uani 1 1 d . . . . .
H6 H 0.220973 0.584730 0.077319 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2298(3) 0.5807(2) 0.2114(3) 0.0558(11) Uani 1 1 d . . . . .
H7 H 0.309043 0.579148 0.241417 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0028(3) 0.58847(16) -0.0414(2) 0.0322(7) Uani 1 1 d . . . . .
C47 C -0.1150(3) 0.58483(17) -0.0916(2) 0.0354(7) Uani 1 1 d . . . . .
H47 H -0.162032 0.582870 -0.058690 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1628(3) 0.58411(16) -0.1909(2) 0.0327(7) Uani 1 1 d . . . . .
C11 C 0.0142(2) 0.59045(16) -0.1939(2) 0.0334(7) Uani 1 1 d . . . . .
C12 C 0.0674(3) 0.59254(18) -0.0952(2) 0.0374(7) Uani 1 1 d . . . . .
H12 H 0.146363 0.596663 -0.065063 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2876(2) 0.57961(16) -0.2488(2) 0.0334(7) Uani 1 1 d . . . . .
C14 C -0.3665(3) 0.5749(2) -0.2092(2) 0.0572(12) Uani 1 1 d . . . . .
H14 H -0.342940 0.574859 -0.143320 0.069 Uiso 1 1 calc R U . . .
C15 C -0.4806(3) 0.5704(3) -0.2684(3) 0.0649(14) Uani 1 1 d . . . . .
H15 H -0.532124 0.566471 -0.240032 0.078 Uiso 1 1 calc R U . . .
C16 C -0.4458(3) 0.5746(2) -0.4004(2) 0.0534(11) Uani 1 1 d . . . . .
H16 H -0.471790 0.574012 -0.466495 0.064 Uiso 1 1 calc R U . . .
C17 C -0.3303(3) 0.5789(2) -0.3470(2) 0.0510(10) Uani 1 1 d . . . . .
H17 H -0.280551 0.581443 -0.377291 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0812(3) 0.58842(17) -0.2535(2) 0.0350(7) Uani 1 1 d . . . . .
C19 C 0.0440(3) 0.55280(18) -0.3357(2) 0.0393(8) Uani 1 1 d . . . . .
H19 H -0.025983 0.532070 -0.356843 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1115(3) 0.54812(19) -0.3864(2) 0.0418(8) Uani 1 1 d . . . . .
H20 H 0.087065 0.522070 -0.439835 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2431(3) 0.61597(18) -0.2851(3) 0.0422(8) Uani 1 1 d . . . . .
H21 H 0.309449 0.639673 -0.269181 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1838(3) 0.62065(19) -0.2273(2) 0.0431(8) Uani 1 1 d . . . . .
H22 H 0.212193 0.644927 -0.171976 0.052 Uiso 1 1 calc R U . . .
C23 C -0.4353(4) 0.750000 -0.4449(3) 0.0375(10) Uani 1 2 d S T P . .
C24 C -0.3787(4) 0.750000 -0.3385(3) 0.0350(10) Uani 1 2 d S T P . .
C25 C -0.2615(4) 0.750000 -0.2914(3) 0.0524(15) Uani 1 2 d S T P . .
H25 H -0.217218 0.750000 -0.326707 0.063 Uiso 1 2 calc R U P . .
C26 C -0.2082(4) 0.750000 -0.1933(3) 0.0498(14) Uani 1 2 d S T P . .
H26 H -0.128826 0.750000 -0.163641 0.060 Uiso 1 2 calc R U P . .
C27 C -0.2712(3) 0.750000 -0.1380(3) 0.0310(9) Uani 1 2 d S T P . .
C28 C -0.3891(4) 0.750000 -0.1857(3) 0.0591(18) Uani 1 2 d S T P . .
H28 H -0.433600 0.750000 -0.150597 0.071 Uiso 1 2 calc R U P . .
C29 C -0.4423(4) 0.750000 -0.2844(3) 0.0556(16) Uani 1 2 d S T P . .
H29 H -0.521618 0.750000 -0.314483 0.067 Uiso 1 2 calc R U P . .
C30 C -0.2158(3) 0.750000 -0.0323(3) 0.0298(9) Uani 1 2 d S T P . .
C31 C -0.0976(4) 0.750000 0.0183(3) 0.0332(10) Uani 1 2 d S T P . .
H31 H -0.050308 0.750000 -0.014372 0.040 Uiso 1 2 calc R U P . .
C32 C -0.0498(3) 0.750000 0.1180(3) 0.0285(9) Uani 1 2 d S T P . .
C33 C -0.2278(3) 0.750000 0.1205(3) 0.0308(9) Uani 1 2 d S T P B .
C34 C -0.2807(4) 0.750000 0.0217(3) 0.0355(10) Uani 1 2 d S T P . .
H34 H -0.359980 0.750000 -0.008642 0.043 Uiso 1 2 calc R U P . .
C35 C 0.0747(3) 0.750000 0.1746(3) 0.0291(9) Uani 1 2 d S T P . .
C36 C 0.1530(4) 0.750000 0.1353(3) 0.075(2) Uani 1 2 d S T P . .
H36 H 0.128957 0.750000 0.069388 0.090 Uiso 1 2 calc R U P . .
C37 C 0.2684(5) 0.750000 0.1938(4) 0.0720(18) Uani 1 2 d S TU P . .
H37 H 0.319692 0.750000 0.164959 0.086 Uiso 1 2 calc R U P . .
C38 C 0.2343(4) 0.750000 0.3257(3) 0.0490(14) Uani 1 2 d S T P . .
H38 H 0.260731 0.750000 0.391903 0.059 Uiso 1 2 calc R U P . .
C39 C 0.1192(4) 0.750000 0.2732(3) 0.0537(16) Uani 1 2 d S T P . .
H39 H 0.070043 0.750000 0.304158 0.064 Uiso 1 2 calc R U P . .
C40 C -0.2952(3) 0.750000 0.1799(3) 0.0324(10) Uani 1 2 d S T P . .
C41 C -0.4039(5) 0.7259(3) 0.1453(4) 0.0396(17) Uani 0.5 1 d . . P B -1
H41 H -0.437582 0.709836 0.083565 0.047 Uiso 0.5 1 calc R U P B -1
C42 C -0.4631(5) 0.7258(3) 0.2042(5) 0.0418(17) Uani 0.5 1 d . . P B -1
H42 H -0.535561 0.707788 0.181255 0.050 Uiso 0.5 1 calc R U P B -1
C43 C -0.3173(6) 0.7763(4) 0.3221(4) 0.0432(18) Uani 0.5 1 d . . P B -1
H43 H -0.288249 0.795566 0.381777 0.052 Uiso 0.5 1 calc R U P B -1
C44 C -0.2511(5) 0.7762(3) 0.2700(4) 0.0398(16) Uani 0.5 1 d . . P B -1
H44 H -0.178091 0.793516 0.295178 0.048 Uiso 0.5 1 calc R U P B -1
N10 N 0.3059(6) 0.750000 -0.0366(4) 0.086(2) Uani 1 2 d DS T P . .
O10 O 0.2952(4) 0.69749(19) -0.0039(3) 0.090(2) Uani 0.896(13) 1 d D . . . .
O11 O 0.3634(8) 0.750000 -0.0959(5) 0.119(4) Uani 0.91(2) 2 d DS T . . .
O8 O -0.3070(3) 0.5732(2) 0.0204(3) 0.1016(15) Uani 1 1 d . . . . .
C45 C -0.2701(5) 0.5593(3) 0.1897(4) 0.0865(17) Uani 1 1 d . . . . .
H45A H -0.198497 0.541655 0.195651 0.130 Uiso 1 1 calc R U . . .
H45B H -0.307981 0.530214 0.215203 0.130 Uiso 1 1 calc R U . . .
H45C H -0.256753 0.598389 0.224285 0.130 Uiso 1 1 calc R U . . .
N7 N -0.4453(6) 0.5798(3) 0.0680(5) 0.122(2) Uani 1 1 d . . . . .
C49 C -0.5233(6) 0.5954(4) -0.0420(4) 0.124(3) Uani 1 1 d . . . . .
H49A H -0.563696 0.558034 -0.073233 0.185 Uiso 1 1 calc R U . . .
H49B H -0.475676 0.609577 -0.072950 0.185 Uiso 1 1 calc R U . . .
H49C H -0.577070 0.627953 -0.045583 0.185 Uiso 1 1 calc R U . . .
C48 C -0.5013(6) 0.5803(5) 0.1353(6) 0.140(3) Uani 1 1 d . . . . .
H48A H -0.547570 0.617490 0.125010 0.209 Uiso 1 1 calc R U . . .
H48B H -0.444123 0.580176 0.199596 0.209 Uiso 1 1 calc R U . . .
H48C H -0.548489 0.543417 0.125117 0.209 Uiso 1 1 calc R U . . .
C46 C -0.3476(6) 0.5719(3) 0.0810(5) 0.0961(18) Uani 1 1 d . . . . .
C9 C 0.1181(7) 0.7386(3) -0.5043(6) 0.053(10) Uani 0.25 1 d D . P C -1
H9A H 0.098765 0.782010 -0.521625 0.080 Uiso 0.25 1 calc R U P C -1
H9B H 0.144275 0.719471 -0.548547 0.080 Uiso 0.25 1 calc R U P C -1
H9C H 0.177504 0.736536 -0.441087 0.080 Uiso 0.25 1 calc R U P C -1
C51 C 0.0206(10) 0.7677(3) -0.3740(6) 0.098(5) Uani 0.25 1 d D U P C -1
H51A H 0.016525 0.808779 -0.401867 0.147 Uiso 0.25 1 d R U P C -1
H51B H 0.097995 0.759089 -0.330897 0.147 Uiso 0.25 1 d R U P C -1
H51C H -0.027595 0.766749 -0.339697 0.147 Uiso 0.25 1 d R U P C -1
C52 C -0.1247(7) 0.6819(3) -0.4575(6) 0.069(3) Uani 0.25 1 d D U P C -1
H52A H -0.102125 0.649241 -0.410042 0.104 Uiso 0.25 1 calc R U P C -1
H52B H -0.160645 0.663327 -0.519759 0.104 Uiso 0.25 1 calc R U P C -1
H52C H -0.177509 0.709898 -0.447030 0.104 Uiso 0.25 1 calc R U P C -1
N47 N -0.0214(5) 0.7185(2) -0.4508(4) 0.057(3) Uani 0.25 1 d D . P C -1
C50 C 0.0229(6) 0.7068(3) -0.5067(4) 0.053(3) Uani 0.25 1 d D U P C -1
O53 O -0.0197(8) 0.6574(3) -0.5832(6) 0.084(8) Uani 0.25 1 d D . P C -1
C50A C 0.0415(16) 0.7312(9) -0.4651(14) 0.077(6) Uani 0.25 1 d D . P D -2
C9A C 0.042(2) 0.7677(11) -0.3867(16) 0.098(5) Uani 0.25 1 d D U P D -2
H9AA H 0.109625 0.793401 -0.365828 0.146 Uiso 0.25 1 d R U P D -2
H9AB H 0.043095 0.742361 -0.334468 0.146 Uiso 0.25 1 d R U P D -2
H9AC H -0.024205 0.794431 -0.408728 0.146 Uiso 0.25 1 d R U P D -2
N47A N -0.0435(11) 0.6904(7) -0.5067(11) 0.059(4) Uani 0.25 1 d D . P D -2
O53A O 0.1184(9) 0.7660(8) -0.4968(11) 0.060(5) Uani 0.25 1 d D . P D -2
C51A C -0.1402(16) 0.6896(10) -0.4760(18) 0.070(3) Uani 0.25 1 d D U P D -2
H51D H -0.112248 0.677897 -0.409938 0.105 Uiso 0.25 1 calc R U P D -2
H51E H -0.196539 0.659524 -0.513799 0.105 Uiso 0.25 1 calc R U P D -2
H51F H -0.174081 0.730854 -0.484582 0.105 Uiso 0.25 1 calc R U P D -2
C52A C -0.051(3) 0.6529(11) -0.5924(17) 0.053(6) Uani 0.25 1 d D U P D -2
H52D H -0.078836 0.679595 -0.647774 0.080 Uiso 0.25 1 calc R U P D -2
H52E H -0.103205 0.618223 -0.601900 0.080 Uiso 0.25 1 calc R U P D -2
H52F H 0.022768 0.636919 -0.582269 0.080 Uiso 0.25 1 calc R U P D -2
O9 O -0.0647(17) 0.6301(9) -0.5855(15) 0.078(6) Uani 0.25 1 d . . P E -3
H9D H -0.047880 0.591706 -0.569688 0.117 Uiso 0.25 1 d R U P E -3
H9E H -0.094760 0.633126 -0.646028 0.117 Uiso 0.25 1 d R U P E -3
Zn2A Zn 0.30552(10) 0.56025(4) 0.55328(9) 0.0355(2) Uani 0.75 1 d D U P A 3
O3A O 0.1659(3) 0.56595(15) 0.41947(19) 0.0621(8) Uani 1 1 d . U . . .
O4A O 0.3307(2) 0.57983(15) 0.41277(19) 0.0592(8) Uani 1 1 d . U . . .
C1A C 0.2247(3) 0.57490(19) 0.3717(3) 0.0484(9) Uani 1 1 d . U . . .
O3 O 0.308(2) 0.4687(9) 0.5632(17) 0.070(4) Uani 0.25 1 d . U P A 2
H3A H 0.366904 0.445577 0.586697 0.105 Uiso 0.25 1 d R U P A 2
H3B H 0.252384 0.442687 0.543537 0.105 Uiso 0.25 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.080(4) 1_454 ?
Zn1 N6 2.076(4) 1_554 ?
Zn1 O2 2.150(3) . ?
Zn1 O2 2.150(3) 4_575 ?
Zn1 O5 2.103(3) . ?
Zn1 O6 2.309(3) . ?
Zn2 N2 2.152(5) 1_656 ?
Zn2 N3 2.012(5) 1_556 ?
Zn2 O1 1.920(5) . ?
Zn2 O3A 2.085(5) . ?
Zn2 O4A 2.371(5) . ?
Zn2 O3 2.363(19) . ?
Cl1 Zn2A 2.410(2) . ?
N1 C10 1.341(4) . ?
N1 C11 1.340(4) . ?
N2 C15 1.322(4) . ?
N2 C16 1.327(4) . ?
N2 Zn2A 2.068(3) 1_454 ?
N3 C20 1.336(4) . ?
N3 C21 1.337(4) . ?
N3 Zn2A 2.147(3) 1_554 ?
N4 C32 1.338(5) . ?
N4 C33 1.341(5) . ?
N5 C37 1.320(7) . ?
N5 C38 1.321(6) . ?
N6 C42 1.318(7) . ?
N6 C43 1.341(7) . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8498 . ?
O1 Zn2A 2.338(3) . ?
O2 H2A 0.8508 . ?
O2 H2B 0.8506 . ?
O5 C23 1.250(5) . ?
O6 C23 1.267(5) . ?
C2 C3 1.380(5) . ?
C2 C7 1.366(5) . ?
C2 C1A 1.503(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.390(5) . ?
C5 C8 1.491(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(5) . ?
C7 H7 0.9300 . ?
C8 C47 1.391(4) . ?
C8 C12 1.388(4) . ?
C47 H47 0.9300 . ?
C47 C10 1.392(4) . ?
C10 C13 1.484(4) . ?
C11 C12 1.384(4) . ?
C11 C18 1.488(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 C17 1.378(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(5) . ?
C18 C22 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.493(6) . ?
C24 C25 1.376(6) . ?
C24 C29 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(6) . ?
C27 C28 1.385(6) . ?
C27 C30 1.483(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(6) . ?
C30 C34 1.391(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(6) . ?
C32 C35 1.474(5) . ?
C33 C34 1.385(6) . ?
C33 C40 1.488(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(6) . ?
C35 C39 1.383(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.363(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(7) . ?
C40 C44 1.379(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.382(8) . ?
C44 H44 0.9300 . ?
N10 O10 1.250(5) 4_575 ?
N10 O10 1.250(5) . ?
N10 O11 1.383(8) . ?
O8 C46 1.236(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.578(9) . ?
N7 C49 1.608(9) . ?
N7 C48 1.478(8) . ?
N7 C46 1.196(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C50 1.382(13) . ?
C51 H51A 0.9599 . ?
C51 H51B 0.9601 . ?
C51 H51C 0.9600 . ?
C51 N47 1.500(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 N47 1.500(6) . ?
N47 C50 1.2292(10) . ?
C50 O53 1.500(6) . ?
C50A C9A 1.427(19) . ?
C50A N47A 1.33(2) . ?
C50A O53A 1.463(16) . ?
C9A H9AA 0.9599 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9599 . ?
N47A C51A 1.494(15) . ?
N47A C52A 1.502(18) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
O9 H9D 0.8498 . ?
O9 H9E 0.8504 . ?
Zn2A O3A 2.108(3) . ?
Zn2A O4A 2.341(3) . ?
O3A C1A 1.260(5) . ?
O4A C1A 1.247(5) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8496 . ?

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
N5 Zn1 O2 88.78(7) 1_454 4_575 ?
N5 Zn1 O2 88.78(7) 1_454 . ?
N5 Zn1 O5 152.32(14) 1_454 . ?
N5 Zn1 O6 93.25(13) 1_454 . ?
N6 Zn1 N5 110.73(15) 1_554 1_454 ?
N6 Zn1 O2 88.33(7) 1_554 . ?
N6 Zn1 O2 88.33(7) 1_554 4_575 ?
N6 Zn1 O5 96.96(14) 1_554 . ?
N6 Zn1 O6 156.03(13) 1_554 . ?
O2 Zn1 O2 174.88(14) 4_575 . ?
O2 Zn1 O6 92.32(7) 4_575 . ?
O2 Zn1 O6 92.32(7) . . ?
O5 Zn1 O2 92.13(7) . 4_575 ?
O5 Zn1 O2 92.13(7) . . ?
O5 Zn1 O6 59.07(11) . . ?
N2 Zn2 O4A 89.58(18) 1_656 . ?
N2 Zn2 O3 81.6(6) 1_656 . ?
N3 Zn2 N2 111.1(2) 1_556 1_656 ?
N3 Zn2 O3A 101.3(2) 1_556 . ?
N3 Zn2 O4A 159.1(2) 1_556 . ?
N3 Zn2 O3 89.1(6) 1_556 . ?
O1 Zn2 N2 91.8(2) . 1_656 ?
O1 Zn2 N3 92.1(2) . 1_556 ?
O1 Zn2 O3A 100.8(2) . . ?
O1 Zn2 O4A 89.7(2) . . ?
O1 Zn2 O3 173.3(7) . . ?
O3A Zn2 N2 144.7(2) . 1_656 ?
O3A Zn2 O4A 57.99(15) . . ?
O3A Zn2 O3 85.4(6) . . ?
O3 Zn2 O4A 91.5(6) . . ?
C11 N1 C10 117.4(3) . . ?
C15 N2 Zn2 120.7(3) . 1_454 ?
C15 N2 C16 115.8(3) . . ?
C15 N2 Zn2A 122.4(2) . 1_454 ?
C16 N2 Zn2 122.8(3) . 1_454 ?
C16 N2 Zn2A 121.6(2) . 1_454 ?
Zn2 N3 Zn2A 11.44(11) 1_554 1_554 ?
C20 N3 Zn2 122.4(3) . 1_554 ?
C20 N3 C21 117.0(3) . . ?
C20 N3 Zn2A 116.7(2) . 1_554 ?
C21 N3 Zn2 120.1(2) . 1_554 ?
C21 N3 Zn2A 126.2(2) . 1_554 ?
C32 N4 C33 118.0(3) . . ?
C37 N5 Zn1 123.2(4) . 1_656 ?
C37 N5 C38 115.7(4) . . ?
C38 N5 Zn1 121.0(3) . 1_656 ?
C42 N6 Zn1 121.1(3) . 1_556 ?
C42 N6 C43 117.4(5) . . ?
C43 N6 Zn1 121.5(3) . 1_556 ?
Zn2 O1 H1A 106.9 . . ?
Zn2 O1 H1B 111.4 . . ?
H1A O1 H1B 104.5 . . ?
Zn2A O1 H1A 109.8 . . ?
Zn2A O1 H1B 108.8 . . ?
Zn1 O2 H2A 109.5 . . ?
Zn1 O2 H2B 109.2 . . ?
H2A O2 H2B 104.4 . . ?
C23 O5 Zn1 95.3(3) . . ?
C23 O6 Zn1 85.5(3) . . ?
C3 C2 C1A 120.9(3) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 C1A 120.2(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C8 120.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C47 C8 C5 122.1(3) . . ?
C12 C8 C5 121.2(3) . . ?
C12 C8 C47 116.7(3) . . ?
C8 C47 H47 119.9 . . ?
C8 C47 C10 120.1(3) . . ?
C10 C47 H47 119.9 . . ?
N1 C10 C47 122.5(3) . . ?
N1 C10 C13 114.5(3) . . ?
C47 C10 C13 122.9(3) . . ?
N1 C11 C12 123.2(3) . . ?
N1 C11 C18 115.2(3) . . ?
C12 C11 C18 121.4(3) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 C8 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C10 123.1(3) . . ?
C14 C13 C17 116.4(3) . . ?
C17 C13 C10 120.5(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 124.7(3) . . ?
N2 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
N2 C16 H16 118.3 . . ?
N2 C16 C17 123.5(3) . . ?
C17 C16 H16 118.3 . . ?
C13 C17 H17 119.8 . . ?
C16 C17 C13 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C11 120.4(3) . . ?
C19 C18 C22 118.0(3) . . ?
C22 C18 C11 121.5(3) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
N3 C20 C19 123.2(3) . . ?
N3 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N3 C21 H21 118.3 . . ?
N3 C21 C22 123.4(3) . . ?
C22 C21 H21 118.3 . . ?
C18 C22 H22 120.6 . . ?
C21 C22 C18 118.7(3) . . ?
C21 C22 H22 120.6 . . ?
O5 C23 Zn1 55.4(2) . . ?
O5 C23 O6 120.2(4) . . ?
O5 C23 C24 119.9(4) . . ?
O6 C23 Zn1 64.8(2) . . ?
O6 C23 C24 119.9(4) . . ?
C24 C23 Zn1 175.3(3) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 C29 118.0(4) . . ?
C29 C24 C23 120.9(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C30 121.9(4) . . ?
C28 C27 C26 117.2(4) . . ?
C28 C27 C30 120.8(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 120.6(4) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C27 122.6(4) . . ?
C34 C30 C27 121.0(4) . . ?
C34 C30 C31 116.5(4) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
N4 C32 C31 122.2(4) . . ?
N4 C32 C35 115.6(4) . . ?
C31 C32 C35 122.2(4) . . ?
N4 C33 C34 122.7(4) . . ?
N4 C33 C40 115.9(4) . . ?
C34 C33 C40 121.5(4) . . ?
C30 C34 H34 119.8 . . ?
C33 C34 C30 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C32 123.7(4) . . ?
C36 C35 C39 115.6(4) . . ?
C39 C35 C32 120.8(4) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
N5 C37 C36 124.3(5) . . ?
N5 C37 H37 117.9 . . ?
C36 C37 H37 117.9 . . ?
N5 C38 H38 118.2 . . ?
N5 C38 C39 123.7(4) . . ?
C39 C38 H38 118.2 . . ?
C35 C39 H39 119.6 . . ?
C38 C39 C35 120.9(4) . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C33 120.9(4) . . ?
C41 C40 C44 118.5(5) . . ?
C44 C40 C33 120.6(4) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.9(5) . . ?
C42 C41 H41 120.6 . . ?
N6 C42 C41 123.2(6) . . ?
N6 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
N6 C43 H43 118.4 . . ?
N6 C43 C44 123.2(6) . . ?
C44 C43 H43 118.4 . . ?
C40 C44 C43 118.8(6) . . ?
C40 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
O10 N10 O10 125.6(7) . 4_575 ?
O10 N10 O11 116.0(4) . . ?
O10 N10 O11 116.0(4) 4_575 . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C48 N7 C49 117.4(6) . . ?
C46 N7 C49 111.5(6) . . ?
C46 N7 C48 131.0(8) . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C46 C45 121.4(6) . . ?
N7 C46 O8 127.0(8) . . ?
N7 C46 C45 111.5(6) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C50 C9 H9A 109.5 . . ?
C50 C9 H9B 109.5 . . ?
C50 C9 H9C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N47 C51 H51A 110.0 . . ?
N47 C51 H51B 110.4 . . ?
N47 C51 H51C 108.0 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N47 C52 H52A 109.5 . . ?
N47 C52 H52B 109.5 . . ?
N47 C52 H52C 109.5 . . ?
C52 N47 C51 115.9(8) . . ?
C50 N47 C51 124.6(8) . . ?
C50 N47 C52 119.5(7) . . ?
C9 C50 O53 113.4(7) . . ?
N47 C50 C9 122.4(7) . . ?
N47 C50 O53 124.2(8) . . ?
C9A C50A O53A 103.5(15) . . ?
N47A C50A C9A 118.6(17) . . ?
N47A C50A O53A 134.2(17) . . ?
C50A C9A H9AA 106.4 . . ?
C50A C9A H9AB 113.2 . . ?
C50A C9A H9AC 108.7 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C50A N47A C51A 118.5(16) . . ?
C50A N47A C52A 120.9(18) . . ?
C51A N47A C52A 120.0(19) . . ?
N47A C51A H51D 109.5 . . ?
N47A C51A H51E 109.5 . . ?
N47A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N47A C52A H52D 109.5 . . ?
N47A C52A H52E 109.5 . . ?
N47A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
H9D O9 H9E 109.5 . . ?
N2 Zn2A Cl1 95.57(11) 1_656 . ?
N2 Zn2A N3 109.19(12) 1_656 1_556 ?
N2 Zn2A O1 83.09(12) 1_656 . ?
N2 Zn2A O3A 150.43(13) 1_656 . ?
N2 Zn2A O4A 92.50(11) 1_656 . ?
N3 Zn2A Cl1 94.57(11) 1_556 . ?
N3 Zn2A O1 78.22(11) 1_556 . ?
N3 Zn2A O4A 147.74(12) 1_556 . ?
O1 Zn2A Cl1 171.70(11) . . ?
O1 Zn2A O4A 81.15(11) . . ?
O3A Zn2A Cl1 97.17(12) . . ?
O3A Zn2A N3 96.28(12) . 1_556 ?
O3A Zn2A O1 87.80(12) . . ?
O3A Zn2A O4A 58.23(11) . . ?
O4A Zn2A Cl1 107.12(11) . . ?
C1A O3A Zn2 96.9(3) . . ?
C1A O3A Zn2A 95.9(2) . . ?
C1A O4A Zn2 84.1(3) . . ?
C1A O4A Zn2A 85.5(2) . . ?
O3A C1A C2 119.7(3) . . ?
O4A C1A C2 120.0(4) . . ?
O4A C1A O3A 120.3(3) . . ?
Zn2 O3 H3A 128.3 . . ?
Zn2 O3 H3B 127.2 . . ?
H3A O3 H3B 104.5 . . ?

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 N5 C37 C36 180.000(1) 1_656 . . . ?
Zn1 N5 C38 C39 180.000(1) 1_656 . . . ?
Zn1 N6 C42 C41 178.7(5) 1_556 . . . ?
Zn1 N6 C43 C44 178.7(5) 1_556 . . . ?
Zn1 O5 C23 O6 0.000(1) . . . . ?
Zn1 O5 C23 C24 180.000(1) . . . . ?
Zn1 O6 C23 O5 0.000(1) . . . . ?
Zn1 O6 C23 C24 180.000(1) . . . . ?
Zn2 N2 C15 C14 -169.1(4) 1_454 . . . ?
Zn2 N2 C16 C17 169.3(4) 1_454 . . . ?
Zn2 N3 C20 C19 -172.3(3) 1_554 . . . ?
Zn2 N3 C21 C22 176.1(3) 1_554 . . . ?
Zn2 O3A C1A C2 -171.0(3) . . . . ?
Zn2 O3A C1A O4A 9.0(5) . . . . ?
Zn2 O4A C1A C2 172.1(4) . . . . ?
Zn2 O4A C1A O3A -7.9(4) . . . . ?
N1 C10 C13 C14 177.5(4) . . . . ?
N1 C10 C13 C17 -1.5(5) . . . . ?
N1 C11 C12 C8 1.3(6) . . . . ?
N1 C11 C18 C19 -32.7(5) . . . . ?
N1 C11 C18 C22 149.0(3) . . . . ?
N2 C16 C17 C13 0.3(7) . . . . ?
N3 C21 C22 C18 -3.8(6) . . . . ?
N4 C32 C35 C36 180.000(1) . . . . ?
N4 C32 C35 C39 0.000(1) . . . . ?
N4 C33 C34 C30 0.000(1) . . . . ?
N4 C33 C40 C41 -154.3(4) . . . . ?
N4 C33 C40 C44 27.9(4) . . . . ?
N5 C38 C39 C35 0.000(1) . . . . ?
N6 C43 C44 C40 2.5(10) . . . . ?
O5 C23 C24 C25 0.000(1) . . . . ?
O5 C23 C24 C29 180.000(1) . . . . ?
O6 C23 C24 C25 180.000(1) . . . . ?
O6 C23 C24 C29 0.000(1) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C2 C7 C6 0.8(7) . . . . ?
C3 C2 C1A O3A 7.1(6) . . . . ?
C3 C2 C1A O4A -172.9(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C4 C5 C8 178.3(3) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C8 C47 -4.3(5) . . . . ?
C4 C5 C8 C12 177.4(4) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C5 C8 C47 C10 -177.1(3) . . . . ?
C5 C8 C12 C11 176.0(3) . . . . ?
C6 C5 C8 C47 173.8(4) . . . . ?
C6 C5 C8 C12 -4.5(5) . . . . ?
C7 C2 C3 C4 -1.0(6) . . . . ?
C7 C2 C1A O3A -171.1(4) . . . . ?
C7 C2 C1A O4A 8.9(6) . . . . ?
C8 C5 C6 C7 -178.6(4) . . . . ?
C8 C47 C10 N1 1.1(5) . . . . ?
C8 C47 C10 C13 179.3(3) . . . . ?
C47 C8 C12 C11 -2.4(5) . . . . ?
C47 C10 C13 C14 -0.9(6) . . . . ?
C47 C10 C13 C17 -179.8(4) . . . . ?
C10 N1 C11 C12 1.1(5) . . . . ?
C10 N1 C11 C18 176.7(3) . . . . ?
C10 C13 C14 C15 -179.4(4) . . . . ?
C10 C13 C17 C16 179.8(4) . . . . ?
C11 N1 C10 C47 -2.3(5) . . . . ?
C11 N1 C10 C13 179.4(3) . . . . ?
C11 C18 C19 C20 -175.6(3) . . . . ?
C11 C18 C22 C21 178.9(3) . . . . ?
C12 C8 C47 C10 1.3(5) . . . . ?
C12 C11 C18 C19 142.9(4) . . . . ?
C12 C11 C18 C22 -35.4(5) . . . . ?
C13 C14 C15 N2 -1.2(8) . . . . ?
C14 C13 C17 C16 0.8(6) . . . . ?
C15 N2 C16 C17 -1.8(7) . . . . ?
C16 N2 C15 C14 2.2(7) . . . . ?
C17 C13 C14 C15 -0.4(7) . . . . ?
C18 C11 C12 C8 -174.0(3) . . . . ?
C18 C19 C20 N3 -3.4(6) . . . . ?
C19 C18 C22 C21 0.6(5) . . . . ?
C20 N3 C21 C22 3.3(5) . . . . ?
C21 N3 C20 C19 0.4(5) . . . . ?
C22 C18 C19 C20 2.8(5) . . . . ?
C23 C24 C25 C26 180.000(1) . . . . ?
C23 C24 C29 C28 180.000(1) . . . . ?
C24 C25 C26 C27 0.000(1) . . . . ?
C25 C24 C29 C28 0.000(1) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
C25 C26 C27 C30 180.000(1) . . . . ?
C26 C27 C28 C29 0.000(1) . . . . ?
C26 C27 C30 C31 0.000(1) . . . . ?
C26 C27 C30 C34 180.000(0) . . . . ?
C27 C28 C29 C24 0.000(1) . . . . ?
C27 C30 C31 C32 180.000(0) . . . . ?
C27 C30 C34 C33 180.000(0) . . . . ?
C28 C27 C30 C31 180.000(0) . . . . ?
C28 C27 C30 C34 0.000(1) . . . . ?
C29 C24 C25 C26 0.000(1) . . . . ?
C30 C27 C28 C29 180.000(1) . . . . ?
C30 C31 C32 N4 0.000(1) . . . . ?
C30 C31 C32 C35 180.000(0) . . . . ?
C31 C30 C34 C33 0.0 . . . . ?
C31 C32 C35 C36 0.000(1) . . . . ?
C31 C32 C35 C39 180.000(1) . . . . ?
C32 N4 C33 C34 0.000(1) . . . . ?
C32 N4 C33 C40 180.000(0) . . . . ?
C32 C35 C36 C37 180.000(1) . . . . ?
C32 C35 C39 C38 180.000(1) . . . . ?
C33 N4 C32 C31 0.000(1) . . . . ?
C33 N4 C32 C35 180.000(0) . . . . ?
C33 C40 C41 C42 178.8(5) . . . . ?
C33 C40 C44 C43 178.8(5) . . . . ?
C34 C30 C31 C32 0.0 . . . . ?
C34 C33 C40 C41 25.7(4) . . . . ?
C34 C33 C40 C44 -152.1(4) . . . . ?
C35 C36 C37 N5 0.000(1) . . . . ?
C36 C35 C39 C38 0.000(1) . . . . ?
C37 N5 C38 C39 0.000(1) . . . . ?
C38 N5 C37 C36 0.000(1) . . . . ?
C39 C35 C36 C37 0.000(1) . . . . ?
C40 C33 C34 C30 180.000(0) . . . . ?
C40 C41 C42 N6 2.6(10) . . . . ?
C41 C40 C44 C43 0.9(8) . . . . ?
C42 N6 C43 C44 -3.3(9) . . . . ?
C43 N6 C42 C41 0.7(9) . . . . ?
C44 C40 C41 C42 -3.3(8) . . . . ?
C49 N7 C46 O8 -1.8(11) . . . . ?
C49 N7 C46 C45 177.7(6) . . . . ?
C48 N7 C46 O8 -178.7(8) . . . . ?
C48 N7 C46 C45 0.7(12) . . . . ?
C51 N47 C50 C9 0.00(2) . . . . ?
C51 N47 C50 O53 180.000(12) . . . . ?
C52 N47 C50 C9 180.000(10) . . . . ?
C52 N47 C50 O53 0.00(2) . . . . ?
C9A C50A N47A C51A 6(3) . . . . ?
C9A C50A N47A C52A 177(2) . . . . ?
O53A C50A N47A C51A -148(2) . . . . ?
O53A C50A N47A C52A 23(3) . . . . ?
Zn2A N2 C15 C14 177.4(4) 1_454 . . . ?
Zn2A N2 C16 C17 -177.0(4) 1_454 . . . ?
Zn2A N3 C20 C19 176.4(3) 1_554 . . . ?
Zn2A N3 C21 C22 -172.3(3) 1_554 . . . ?
Zn2A O3A C1A C2 177.0(3) . . . . ?
Zn2A O3A C1A O4A -3.0(4) . . . . ?
Zn2A O4A C1A C2 -177.3(4) . . . . ?
Zn2A O4A C1A O3A 2.7(4) . . . . ?
C1A C2 C3 C4 -179.2(4) . . . . ?
C1A C2 C7 C6 179.0(4) . . . . ?

_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_compound1-bf4
_database_code_depnum_ccdc_archive 'CCDC 2226536'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-06-18 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H18 N3 O4 Zn, C44 H32 N8 O11.5 Zn2, B F4, 1.943(C4 H9 N O), C2.113 H4.755 N0.473 O0.528, 0.472(C4 H6 N1 O1), 0.5(H2 O)'
_chemical_formula_sum            'C77.78 H76.08 B F4 N13.89 O18.94 Zn3'
_chemical_formula_weight         1791.37
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.521(7)
_cell_length_b                   21.920(11)
_cell_length_c                   23.657(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.131(6)
_cell_angle_gamma                90
_cell_volume                     7897(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0555 before and 0.0446 after correction. 
The Ratio of minimum to maximum transmission is 0.8374. 
The λ/2 correction factor is 0.0015. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42663
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_min         1.278
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10101
_reflns_number_total             16098
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         16098
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.036
_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)+(0.0836P)²+0.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H,H) groups 
2. Rigid bond restraints 
 O19 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005 
 O22, N24 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(F3) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
Uanis(F4) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O11A) 
\\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O18A) \\sim Ueq: with sigma of 0.01 and 
sigma for terminal atoms of 0.02 
Uanis(O22) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(O14A) 
\\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C74A) \\sim Ueq: 
with sigma of 0.01 and sigma for terminal atoms of 0.02 
4. Rigid body (RIGU) restrains 
 O16, C77, C78, N12, C76, C75 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O16A, C77A, C78A, N12A, C76A, C75A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O14 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 N12 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O11 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O11A, N14A, O18, O17A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O14, C68, C69, N10, C74, C67 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O14A, C68A, C69A, N10A, C74A, C67A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
5. Others 
 Sof(O16A)=Sof(C75A)=Sof(C76A)=Sof(N12A)=Sof(C78A)=Sof(H78D)=Sof(H78E)= 
 Sof(H78F)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=1-FVAR(1) 
 Sof(O16)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)= 
 Sof(H78C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C75)=FVAR(1) 
 Sof(O11A)=Sof(O18A)=1-FVAR(2) 
 Sof(O11)=Sof(O18)=FVAR(2) 
 Sof(O14)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)= 
 Sof(H69C)=Sof(N10)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C67)=FVAR(3) 
 Fixed Sof: O22(0.5) O14A(0.3294) C67A(0.3294) C68A(0.3294) H68D(0.3294) 
 H68E(0.3294) H68F(0.3294) N10A(0.3294) C69A(0.3294) H69D(0.3294) H69E(0.3294) 
 H69F(0.3294) C74A(0.3294) H74D(0.3294) H74E(0.3294) H74F(0.3294) O19(0.5) 
 H19A(0.5) H19B(0.5) 
6.a Free rotating group: 
 O7(H7A,H7B,O8,H8A,H8B,O9,H9A,H9B), O19(H19A,H19B) 
6.b Rotating group: 
 O10(H10A,H10B) 
6.c Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15), 
 C16(H16), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C29(H29), C31(H31), 
  C34(H34), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C47(H47), 
 C48(H48), C50(H50), C51(H51), C53(H53), C56(H56), C58(H58), C59(H59), C60(H60), 
  C61(H61), C63(H63), C64(H64) 
6.d Idealised Me refined as rotating group: 
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C71(H71A,H71B,H71C), C77(H77A,H77B, 
 H77C), C78(H78A,H78B,H78C), C76(H76A,H76B,H76C), C78A(H78D,H78E,H78F), 
 C77A(H77D,H77E,H77F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C74(H74A,H74B, 
 H74C), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C74A(H74D,H74E,H74F) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16944(2) 0.23692(2) 0.79349(2) 0.03392(12) Uani 1 1 d . . . . .
Zn2 Zn 0.32516(2) 0.56819(2) 0.88541(2) 0.03517(12) Uani 1 1 d . . . . .
Zn3 Zn 0.83347(2) 0.58228(2) 0.38561(2) 0.03860(13) Uani 1 1 d . . . . .
B1 B 0.8607(5) 0.2463(3) 0.9038(3) 0.080(2) Uani 1 1 d . . . . .
F1 F 0.89695(19) 0.29650(14) 0.88916(14) 0.0943(9) Uani 1 1 d . . . . .
F2 F 0.8949(2) 0.19469(14) 0.88899(13) 0.0981(10) Uani 1 1 d . . . . .
F3 F 0.8556(4) 0.24681(17) 0.9599(2) 0.1559(19) Uani 1 1 d . U . . .
F4 F 0.7717(3) 0.24680(18) 0.8719(3) 0.164(2) Uani 1 1 d . U . . .
C1 C 0.3022(2) 0.23860(16) 0.74372(15) 0.0363(8) Uani 1 1 d . . . . .
C2 C 0.3835(2) 0.23895(16) 0.71895(14) 0.0354(8) Uani 1 1 d . . . . .
C3 C 0.4651(2) 0.2296(2) 0.75339(15) 0.0519(11) Uani 1 1 d . . . . .
H3 H 0.468999 0.222221 0.792518 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5410(2) 0.2309(2) 0.73095(15) 0.0511(11) Uani 1 1 d . . . . .
H4 H 0.594975 0.224271 0.755099 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5376(2) 0.24205(15) 0.67290(14) 0.0334(8) Uani 1 1 d . . . . .
C6 C 0.4556(2) 0.25020(19) 0.63838(16) 0.0539(12) Uani 1 1 d . . . . .
H6 H 0.451491 0.257309 0.599194 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3792(2) 0.24800(19) 0.66089(16) 0.0532(12) Uani 1 1 d . . . . .
H7 H 0.324865 0.252666 0.636571 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6181(2) 0.24333(15) 0.64674(14) 0.0323(8) Uani 1 1 d . . . . .
C9 C 0.7019(2) 0.24192(15) 0.68048(13) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.709324 0.240507 0.720424 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7745(2) 0.24262(14) 0.65409(13) 0.0298(7) Uani 1 1 d . . . . .
C11 C 0.6859(2) 0.24669(16) 0.56423(14) 0.0353(8) Uani 1 1 d . . . . .
C12 C 0.6114(2) 0.24580(16) 0.58773(14) 0.0390(9) Uani 1 1 d . . . . .
H12 H 0.556357 0.246866 0.563765 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8654(2) 0.23946(15) 0.68737(13) 0.0308(7) Uani 1 1 d . . . . .
C14 C 0.8865(2) 0.22247(18) 0.74528(14) 0.0408(9) Uani 1 1 d . . . . .
H14 H 0.841870 0.213148 0.765070 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9728(2) 0.21940(19) 0.77334(15) 0.0437(9) Uani 1 1 d . . . . .
H15 H 0.984854 0.206636 0.811548 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0194(2) 0.24944(16) 0.69291(14) 0.0383(9) Uani 1 1 d . . . . .
H16 H 1.065153 0.259440 0.674354 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9361(2) 0.25178(18) 0.66142(16) 0.0420(10) Uani 1 1 d . . . . .
C18 C 0.6813(2) 0.24964(16) 0.50107(14) 0.0346(8) Uani 1 1 d . . . . .
C19 C 0.7501(2) 0.27263(19) 0.47862(15) 0.0482(10) Uani 1 1 d . . . . .
H19 H 0.800914 0.285568 0.503223 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7438(2) 0.2766(2) 0.41968(15) 0.0500(11) Uani 1 1 d . . . . .
C21 C 0.6079(3) 0.23368(19) 0.40360(15) 0.0491(10) Uani 1 1 d . . . . .
H21 H 0.559049 0.218898 0.378223 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6090(2) 0.23037(19) 0.46241(15) 0.0501(11) Uani 1 1 d . . . . .
H22 H 0.560604 0.215028 0.475546 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4535(2) 0.56974(17) 0.83205(16) 0.0412(9) Uani 1 1 d . . . . .
C24 C 0.5366(2) 0.57116(16) 0.80811(15) 0.0370(8) Uani 1 1 d . . . . .
C25 C 0.6171(2) 0.58146(17) 0.84333(15) 0.0410(9) Uani 1 1 d . . . . .
H25 H 0.620077 0.588079 0.882490 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6931(2) 0.58210(17) 0.82140(15) 0.0408(9) Uani 1 1 d . . . . .
H26 H 0.746710 0.589243 0.845854 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6905(2) 0.57212(15) 0.76283(13) 0.0324(7) Uani 1 1 d . . . . .
C28 C 0.6091(2) 0.56154(19) 0.72794(16) 0.0464(10) Uani 1 1 d . . . . .
C29 C 0.5326(2) 0.56150(17) 0.74993(15) 0.0424(9) Uani 1 1 d . . . . .
H29 H 0.478669 0.554997 0.725623 0.051 Uiso 1 1 calc R U . . .
C30 C 0.7718(2) 0.57395(16) 0.73793(14) 0.0331(8) Uani 1 1 d . . . . .
C31 C 0.8554(2) 0.56901(17) 0.77181(14) 0.0370(8) Uani 1 1 d . . . . .
H31 H 0.862277 0.565379 0.811599 0.044 Uiso 1 1 calc R U . . .
C32 C 0.9283(2) 0.56951(16) 0.74604(13) 0.0343(8) Uani 1 1 d . . . . .
C33 C 0.8416(2) 0.57875(16) 0.65590(14) 0.0355(8) Uani 1 1 d . . . . .
C34 C 0.7661(2) 0.58028(17) 0.67902(14) 0.0383(8) Uani 1 1 d . . . . .
H34 H 0.711677 0.585553 0.655014 0.046 Uiso 1 1 calc R U . . .
C35 C 1.0201(2) 0.56754(16) 0.77991(14) 0.0366(8) Uani 1 1 d . . . . .
C36 C 1.0407(2) 0.5792(2) 0.83765(15) 0.0517(11) Uani 1 1 d . . . . .
H36 H 0.996557 0.587376 0.858119 0.062 Uiso 1 1 calc R U . . .
C37 C 1.1274(3) 0.5787(2) 0.86541(17) 0.0589(13) Uani 1 1 d . . . . .
H37 H 1.136(2) 0.5865(19) 0.9069(17) 0.071 Uiso 1 1 d . U . . .
C38 C 1.1738(3) 0.5557(2) 0.78363(17) 0.0652(14) Uani 1 1 d . . . . .
C39 C 1.0894(2) 0.5545(2) 0.75289(16) 0.0663(14) Uani 1 1 d . . . . .
H39 H 1.078668 0.544937 0.713866 0.080 Uiso 1 1 calc R U . . .
C40 C 0.8380(2) 0.58098(17) 0.59260(13) 0.0354(8) Uani 1 1 d . . . . .
C41 C 0.7732(2) 0.61293(18) 0.55582(15) 0.0400(9) Uani 1 1 d . . . . .
C42 C 0.7738(2) 0.61428(18) 0.49753(14) 0.0413(9) Uani 1 1 d . . . . .
H42 H 0.731475 0.637496 0.473690 0.050 Uiso 1 1 calc R U . . .
C43 C 0.8941(2) 0.55301(18) 0.50959(14) 0.0440(9) Uani 1 1 d . . . . .
H43 H 0.935565 0.531620 0.493858 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9002(2) 0.55107(18) 0.56822(14) 0.0430(9) Uani 1 1 d . . . . .
H44 H 0.945710 0.529838 0.591305 0.052 Uiso 1 1 calc R U . . .
C45 C 0.9654(2) 0.59338(18) 0.33747(17) 0.0468(10) Uani 1 1 d . . . . .
C46 C 1.0477(2) 0.59506(17) 0.31272(14) 0.0386(8) Uani 1 1 d . . . . .
C47 C 1.1286(2) 0.5903(2) 0.34690(16) 0.0547(11) Uani 1 1 d . . . . .
H47 H 1.132858 0.586081 0.386460 0.066 Uiso 1 1 calc R U . . .
C48 C 1.2048(2) 0.5917(2) 0.32472(15) 0.0514(11) Uani 1 1 d . . . . .
H48 H 1.259131 0.587401 0.349141 0.062 Uiso 1 1 calc R U . . .
C49 C 1.2001(2) 0.59945(16) 0.26573(14) 0.0348(8) Uani 1 1 d . . . . .
C50 C 1.1178(2) 0.6061(2) 0.23197(15) 0.0559(12) Uani 1 1 d . . . . .
H50 H 1.112936 0.612770 0.192650 0.067 Uiso 1 1 calc R U . . .
C51 C 1.0424(2) 0.6033(2) 0.25460(16) 0.0541(11) Uani 1 1 d . . . . .
H51 H 0.987751 0.606919 0.230425 0.065 Uiso 1 1 calc R U . . .
C52 C 1.2807(2) 0.59969(16) 0.24020(13) 0.0346(8) Uani 1 1 d . . . . .
C53 C 1.3648(2) 0.59787(17) 0.27373(14) 0.0367(8) Uani 1 1 d . . . . .
H53 H 1.372192 0.598981 0.313680 0.044 Uiso 1 1 calc R U . . .
C54 C 1.4379(2) 0.59440(16) 0.24779(13) 0.0357(8) Uani 1 1 d . . . . .
C55 C 1.3499(2) 0.59471(16) 0.15769(13) 0.0349(8) Uani 1 1 d . . . . .
C56 C 1.2743(2) 0.59854(18) 0.18070(14) 0.0407(9) Uani 1 1 d . . . . .
H56 H 1.219535 0.600323 0.156445 0.049 Uiso 1 1 calc R U . . .
C57 C 1.5288(2) 0.59136(17) 0.28136(14) 0.0358(8) Uani 1 1 d . . . . .
C58 C 1.5490(2) 0.5762(2) 0.33923(15) 0.0504(11) Uani 1 1 d . . . . .
H58 H 1.504242 0.568709 0.359401 0.060 Uiso 1 1 calc R U . . .
C59 C 1.6352(2) 0.5724(2) 0.36679(16) 0.0564(12) Uani 1 1 d . . . . .
H59 H 1.646674 0.560758 0.405331 0.068 Uiso 1 1 calc R U . . .
C60 C 1.6832(2) 0.5999(2) 0.28663(16) 0.0637(13) Uani 1 1 d . . . . .
H60 H 1.729192 0.609559 0.268159 0.076 Uiso 1 1 calc R U . . .
C61 C 1.6001(2) 0.6029(2) 0.25551(16) 0.0632(13) Uani 1 1 d . . . . .
H61 H 1.590867 0.612763 0.216572 0.076 Uiso 1 1 calc R U . . .
C62 C 1.3441(2) 0.59084(16) 0.09402(14) 0.0358(8) Uani 1 1 d . . . . .
C63 C 1.3998(2) 0.55296(17) 0.07130(14) 0.0395(9) Uani 1 1 d . . . . .
H63 H 1.442859 0.530633 0.095402 0.047 Uiso 1 1 calc R U . . .
C64 C 1.3904(2) 0.54872(17) 0.01225(13) 0.0390(8) Uani 1 1 d . . . . .
H64 H 1.426895 0.521986 -0.002645 0.047 Uiso 1 1 calc R U . . .
C65 C 1.2811(2) 0.61929(18) -0.00226(14) 0.0400(9) Uani 1 1 d . . . . .
C66 C 1.2836(2) 0.62466(19) 0.05641(15) 0.0422(9) Uani 1 1 d . . . . .
N1 N 0.76725(18) 0.24518(12) 0.59674(11) 0.0329(7) Uani 1 1 d . . . . .
N2 N 1.04005(17) 0.23394(13) 0.74812(11) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.67372(18) 0.25706(13) 0.38210(11) 0.0349(7) Uani 1 1 d . . . . .
N4 N 0.92242(17) 0.57276(14) 0.68873(11) 0.0362(7) Uani 1 1 d . . . . .
N5 N 1.19493(18) 0.56794(14) 0.83999(12) 0.0404(7) Uani 1 1 d . . . . .
N6 N 0.83221(18) 0.58377(14) 0.47386(11) 0.0368(7) Uani 1 1 d . . . . .
N7 N 1.43092(17) 0.59191(14) 0.19022(11) 0.0354(7) Uani 1 1 d . . . . .
N8 N 1.70296(18) 0.58410(14) 0.34207(12) 0.0407(7) Uani 1 1 d . . . . .
N9 N 1.33159(17) 0.58110(13) -0.02481(11) 0.0332(6) Uani 1 1 d . . . . .
O1 O 0.30764(16) 0.23659(12) 0.79697(10) 0.0481(7) Uani 1 1 d . . . . .
O2 O 0.22710(15) 0.24108(11) 0.71003(10) 0.0420(6) Uani 1 1 d . . . . .
O3 O 0.45902(16) 0.56504(13) 0.88586(11) 0.0537(7) Uani 1 1 d . . . . .
O4 O 0.38009(16) 0.57258(13) 0.79932(11) 0.0532(7) Uani 1 1 d . . . . .
O5 O 0.97269(18) 0.58749(15) 0.39138(12) 0.0669(9) Uani 1 1 d . . . . .
O6 O 0.89110(16) 0.59754(13) 0.30585(11) 0.0517(7) Uani 1 1 d . . . . .
O7 O 0.16241(12) 0.33298(7) 0.79199(8) 0.0488(6) Uani 1 1 d G . . . .
H7A H 0.194621 0.356668 0.815642 0.073 Uiso 1 1 d G U . . .
H7B H 0.148244 0.354117 0.761381 0.073 Uiso 1 1 d G U . . .
O8 O 0.16784(15) 0.14096(7) 0.79799(10) 0.0537(7) Uani 1 1 d G . . . .
H8A H 0.215536 0.124427 0.814695 0.081 Uiso 1 1 d G U . . .
H8B H 0.154648 0.122607 0.765823 0.081 Uiso 1 1 d G U . . .
O9 O 0.32189(15) 0.66480(7) 0.88262(9) 0.0512(7) Uani 1 1 d G . . . .
H9A H 0.359784 0.686967 0.903922 0.077 Uiso 1 1 d G U . . .
H9B H 0.307797 0.684826 0.851471 0.077 Uiso 1 1 d G U . . .
O10 O 0.82497(16) 0.68241(12) 0.39080(10) 0.0492(7) Uani 1 1 d . . . . .
H10A H 0.874404 0.700350 0.413586 0.074 Uiso 1 1 d R U . . .
H10B H 0.824874 0.702250 0.355776 0.074 Uiso 1 1 d R U . . .
O12 O 0.3231(3) 0.47489(16) 0.90491(17) 0.1004(13) Uani 1 1 d . . . . .
O13 O 0.2682(4) 0.3855(2) 0.8828(2) 0.165(2) Uani 1 1 d . . . . .
N24 N 0.2906(4) 0.4364(3) 0.8738(2) 0.1002(16) Uani 1 1 d . U . . .
O22 O 0.2868(6) 0.4412(4) 0.8293(3) 0.112(3) Uani 0.5 1 d . U P . .
O15 O 0.8997(3) 0.5805(2) 0.92390(16) 0.1119(15) Uani 1 1 d . . . . .
N11 N 0.9534(3) 0.5789(2) 1.0177(2) 0.0910(14) Uani 1 1 d . . . . .
C70 C 0.8877(4) 0.5746(3) 0.9739(3) 0.0866(16) Uani 1 1 d . . . . .
C72 C 1.0410(4) 0.5909(3) 1.0049(3) 0.115(2) Uani 1 1 d . . . . .
H72A H 1.042278 0.578277 0.966251 0.172 Uiso 1 1 calc R U . . .
H72B H 1.084362 0.568606 1.031391 0.172 Uiso 1 1 calc R U . . .
H72C H 1.053531 0.633797 1.008814 0.172 Uiso 1 1 calc R U . . .
C73 C 0.9454(5) 0.5725(3) 1.0790(2) 0.121(2) Uani 1 1 d . . . . .
H73A H 0.976377 0.536672 1.095029 0.182 Uiso 1 1 calc R U . . .
H73B H 0.884528 0.568891 1.081348 0.182 Uiso 1 1 calc R U . . .
H73C H 0.970038 0.607764 1.100177 0.182 Uiso 1 1 calc R U . . .
C71 C 0.7976(4) 0.5620(3) 0.9859(3) 0.115(2) Uani 1 1 d . U . . .
H71A H 0.780393 0.594909 1.008131 0.172 Uiso 1 1 calc R U . . .
H71B H 0.798618 0.524614 1.007100 0.172 Uiso 1 1 calc R U . . .
H71C H 0.756426 0.558570 0.950144 0.172 Uiso 1 1 calc R U . . .
O16 O 1.3974(11) 0.5786(7) 0.4236(6) 0.085(4) Uani 0.528(16) 1 d . U P A 1
C77 C 1.2967(15) 0.5599(13) 0.4941(14) 0.073(5) Uani 0.528(16) 1 d . . P A 1
H77A H 1.277675 0.534061 0.522144 0.109 Uiso 0.528(16) 1 calc R U P A 1
H77B H 1.291250 0.538355 0.458295 0.109 Uiso 0.528(16) 1 calc R U P A 1
H77C H 1.260826 0.595910 0.488555 0.109 Uiso 0.528(16) 1 calc R U P A 1
C78 C 1.4353(19) 0.5830(14) 0.5748(10) 0.087(8) Uani 0.528(16) 1 d . . P A 1
H78A H 1.395281 0.578852 0.600877 0.131 Uiso 0.528(16) 1 calc R U P A 1
H78B H 1.462820 0.622368 0.579846 0.131 Uiso 0.528(16) 1 calc R U P A 1
H78C H 1.479381 0.551788 0.582691 0.131 Uiso 0.528(16) 1 calc R U P A 1
N12 N 1.3860(8) 0.5767(4) 0.5141(4) 0.060(3) Uani 0.473(15) 1 d . . . A 1
C76 C 1.5262(14) 0.6086(12) 0.4937(10) 0.082(6) Uani 0.528(16) 1 d . . P A 1
H76A H 1.549888 0.615969 0.459686 0.123 Uiso 0.528(16) 1 calc R U P A 1
H76B H 1.563354 0.580544 0.518302 0.123 Uiso 0.528(16) 1 calc R U P A 1
H76C H 1.523106 0.646365 0.513747 0.123 Uiso 0.528(16) 1 calc R U P A 1
C75 C 1.4331(10) 0.5812(7) 0.4764(7) 0.089(4) Uani 0.528(16) 1 d . . P A 1
O16A O 1.4077(14) 0.5501(8) 0.4245(8) 0.093(5) Uani 0.472(16) 1 d . U P A 2
C75A C 1.3819(9) 0.5666(6) 0.4719(6) 0.067(4) Uani 0.472(16) 1 d . . P A 2
C76A C 1.2874(19) 0.5523(19) 0.4841(17) 0.107(11) Uani 0.472(16) 1 d . . P A 2
N12A N 1.4489(8) 0.5831(5) 0.5169(5) 0.071(4) Uani 0.472(16) 1 d . . P A 2
C78A C 1.419(2) 0.5974(15) 0.5767(11) 0.068(5) Uani 0.472(16) 1 d . . P A 2
H78D H 1.424430 0.640351 0.584552 0.103 Uiso 0.472(16) 1 calc R U P A 2
H78E H 1.455904 0.575297 0.607174 0.103 Uiso 0.472(16) 1 calc R U P A 2
H78F H 1.359122 0.585112 0.574247 0.103 Uiso 0.472(16) 1 calc R U P A 2
C77A C 1.5371(16) 0.5825(14) 0.5063(13) 0.098(8) Uani 0.472(16) 1 d . . P A 2
H77D H 1.573240 0.557098 0.534451 0.148 Uiso 0.472(16) 1 calc R U P A 2
H77E H 1.560161 0.623239 0.509033 0.148 Uiso 0.472(16) 1 calc R U P A 2
H77F H 1.536893 0.566617 0.468478 0.148 Uiso 0.472(16) 1 calc R U P A 2
O14 O 0.4482(8) 0.7360(8) 0.9500(5) 0.065(3) Uani 0.614(5) 1 d . . P B 1
O11 O 0.8054(8) 0.4898(5) 0.3651(6) 0.094(5) Uani 0.333(8) 1 d . . P C 1
O18 O 0.8945(8) 0.4496(6) 0.4355(5) 0.109(5) Uani 0.333(8) 1 d . . P C 1
O11A O 0.8719(4) 0.4921(2) 0.3895(2) 0.077(2) Uani 0.667(8) 1 d . U P C 2
N14A N 0.8337(4) 0.4470(3) 0.3820(2) 0.0887(16) Uani 1 1 d . . . . .
O17A O 0.8453(6) 0.3919(3) 0.3751(3) 0.221(3) Uani 1 1 d . U . C 2
O18A O 0.7549(5) 0.4440(4) 0.3656(4) 0.143(4) Uani 0.667(8) 1 d . U P C 2
H65 H 1.244(2) 0.6443(15) -0.0254(13) 0.036(9) Uiso 1 1 d . . . . .
H41 H 0.735(2) 0.6370(15) 0.5717(13) 0.041(10) Uiso 1 1 d . . . . .
H66 H 1.251(2) 0.6537(15) 0.0706(13) 0.038(10) Uiso 1 1 d . . . . .
H28 H 0.606(2) 0.5517(15) 0.6868(14) 0.042(10) Uiso 1 1 d . . . . .
H38 H 1.219(2) 0.5448(18) 0.7620(16) 0.066(12) Uiso 1 1 d . . . . .
H20 H 0.792(2) 0.2905(15) 0.4026(13) 0.038(9) Uiso 1 1 d . . . . .
C68 C 0.5542(13) 0.6661(9) 0.9835(9) 0.088(5) Uani 0.614(5) 1 d . U P B 1
H68A H 0.550072 0.630248 1.006062 0.132 Uiso 0.614(5) 1 calc R U P B 1
H68B H 0.611848 0.683466 0.994435 0.132 Uiso 0.614(5) 1 calc R U P B 1
H68C H 0.543818 0.655463 0.943388 0.132 Uiso 0.614(5) 1 calc R U P B 1
C69 C 0.5525(11) 0.6864(7) 1.0949(6) 0.087(5) Uani 0.614(5) 1 d . . P B 1
H69A H 0.599914 0.713023 1.111271 0.131 Uiso 0.614(5) 1 calc R U P B 1
H69B H 0.575184 0.652487 1.076650 0.131 Uiso 0.614(5) 1 calc R U P B 1
H69C H 0.523901 0.671755 1.124770 0.131 Uiso 0.614(5) 1 calc R U P B 1
N10 N 0.4833(5) 0.7231(3) 1.0481(3) 0.0684(19) Uani 0.614(5) 1 d . . P B 1
C74 C 0.4159(13) 0.7636(7) 1.0561(10) 0.096(5) Uani 0.614(5) 1 d . . P B 1
H74A H 0.383720 0.746329 1.082963 0.143 Uiso 0.614(5) 1 calc R U P B 1
H74B H 0.376917 0.770375 1.019845 0.143 Uiso 0.614(5) 1 calc R U P B 1
H74C H 0.441279 0.801765 1.070762 0.143 Uiso 0.614(5) 1 calc R U P B 1
C67 C 0.4887(7) 0.7106(5) 0.9935(4) 0.060(2) Uani 0.614(5) 1 d . . P B 1
O14A O 0.4223(15) 0.7330(14) 0.9598(9) 0.069(6) Uani 0.3294 1 d . U P D 2
C67A C 0.4631(11) 0.7344(8) 1.0096(9) 0.056(4) Uani 0.3294 1 d . . P D 2
C68A C 0.436(3) 0.7826(15) 1.0489(16) 0.093(9) Uani 0.3294 1 d . U P D 2
H68D H 0.402681 0.813738 1.026021 0.139 Uiso 0.3294 1 calc R U P D 2
H68E H 0.488022 0.800503 1.071801 0.139 Uiso 0.3294 1 calc R U P D 2
H68F H 0.401599 0.764189 1.073665 0.139 Uiso 0.3294 1 calc R U P D 2
N10A N 0.5256(7) 0.6945(5) 1.0301(6) 0.050(2) Uani 0.3294 1 d . . P D 2
C69A C 0.5396(19) 0.7076(13) 1.0989(12) 0.065(6) Uani 0.3294 1 d . U P D 2
H69D H 0.557794 0.749175 1.106490 0.097 Uiso 0.3294 1 calc R U P D 2
H69E H 0.583949 0.680728 1.119046 0.097 Uiso 0.3294 1 calc R U P D 2
H69F H 0.485443 0.700735 1.111733 0.097 Uiso 0.3294 1 calc R U P D 2
C74A C 0.571(2) 0.6562(14) 0.9935(14) 0.059(6) Uani 0.3294 1 d . U P D 2
H74D H 0.540166 0.618453 0.984858 0.089 Uiso 0.3294 1 calc R U P D 2
H74E H 0.630055 0.647852 1.013592 0.089 Uiso 0.3294 1 calc R U P D 2
H74F H 0.573539 0.677370 0.958270 0.089 Uiso 0.3294 1 calc R U P D 2
H17 H 0.931(3) 0.2618(16) 0.6276(18) 0.051(12) Uiso 1 1 d . . . . .
O19 O 0.9259(6) 0.3528(5) 0.5111(4) 0.111(3) Uani 0.5 1 d G U P E 1
H19A H 0.916919 0.383351 0.488604 0.167 Uiso 0.5 1 d G U P E 1
H19B H 0.964828 0.332061 0.498872 0.167 Uiso 0.5 1 d G U P E 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.087(3) 1_455 ?
Zn1 N3 2.088(3) 4_566 ?
Zn1 O1 2.131(3) . ?
Zn1 O2 2.322(3) . ?
Zn1 O7 2.1083(19) . ?
Zn1 O8 2.1067(19) . ?
Zn2 N5 2.098(3) 1_455 ?
Zn2 N9 2.126(3) 1_456 ?
Zn2 O3 2.077(3) . ?
Zn2 O4 2.357(3) . ?
Zn2 O9 2.1189(19) . ?
Zn2 O12 2.098(4) . ?
Zn3 N6 2.092(3) . ?
Zn3 N8 2.088(3) 1_455 ?
Zn3 O5 2.142(3) . ?
Zn3 O6 2.264(3) . ?
Zn3 O10 2.204(3) . ?
Zn3 O11 2.111(13) . ?
Zn3 O11A 2.062(6) . ?
B1 F1 1.314(7) . ?
B1 F2 1.325(7) . ?
B1 F3 1.343(8) . ?
B1 F4 1.441(9) . ?
C1 C2 1.491(5) . ?
C1 O1 1.247(4) . ?
C1 O2 1.280(4) . ?
C2 C3 1.382(5) . ?
C2 C7 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 C6 1.384(5) . ?
C5 C8 1.498(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(4) . ?
C8 C12 1.381(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C10 C13 1.478(4) . ?
C10 N1 1.341(4) . ?
C11 C12 1.377(5) . ?
C11 C18 1.483(4) . ?
C11 N1 1.346(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(4) . ?
C13 C17 1.383(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 N2 1.337(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(5) . ?
C16 N2 1.328(4) . ?
C17 H17 0.82(4) . ?
C18 C19 1.377(5) . ?
C18 C22 1.369(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(5) . ?
C20 N3 1.336(4) . ?
C20 H20 0.96(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C21 N3 1.328(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.506(4) . ?
C23 O3 1.263(4) . ?
C23 O4 1.249(4) . ?
C24 C25 1.380(5) . ?
C24 C29 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(4) . ?
C27 C28 1.389(5) . ?
C27 C30 1.493(4) . ?
C28 C29 1.386(5) . ?
C28 H28 0.99(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(4) . ?
C30 C34 1.386(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?
C32 C35 1.494(4) . ?
C32 N4 1.343(4) . ?
C33 C34 1.385(4) . ?
C33 C40 1.488(4) . ?
C33 N4 1.348(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(5) . ?
C35 C39 1.382(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C37 H37 0.98(4) . ?
C37 N5 1.327(5) . ?
C38 C39 1.371(5) . ?
C38 N5 1.337(5) . ?
C38 H38 0.98(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(5) . ?
C40 C44 1.382(5) . ?
C41 C42 1.381(5) . ?
C41 H41 0.93(3) . ?
C42 H42 0.9300 . ?
C42 N6 1.334(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(4) . ?
C43 N6 1.334(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.505(5) . ?
C45 O5 1.265(4) . ?
C45 O6 1.251(4) . ?
C46 C47 1.360(5) . ?
C46 C51 1.373(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(5) . ?
C49 C50 1.377(4) . ?
C49 C52 1.492(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.390(4) . ?
C52 C56 1.392(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(4) . ?
C54 C57 1.480(4) . ?
C54 N7 1.346(4) . ?
C55 C56 1.387(4) . ?
C55 C62 1.494(4) . ?
C55 N7 1.343(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.384(5) . ?
C57 C61 1.387(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(5) . ?
C59 H59 0.9300 . ?
C59 N8 1.324(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.358(5) . ?
C60 N8 1.334(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.380(5) . ?
C62 C66 1.379(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.379(4) . ?
C64 H64 0.9300 . ?
C64 N9 1.341(4) . ?
C65 C66 1.386(5) . ?
C65 N9 1.328(4) . ?
C65 H65 0.90(3) . ?
C66 H66 0.92(3) . ?
O7 H7A 0.8512 . ?
O7 H7B 0.8520 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8495 . ?
O9 H9B 0.8494 . ?
O10 H10A 0.9350 . ?
O10 H10B 0.9354 . ?
O12 N24 1.168(6) . ?
O13 N24 1.200(6) . ?
N24 O22 1.049(8) . ?
O15 C70 1.239(6) . ?
N11 C70 1.309(7) . ?
N11 C72 1.473(7) . ?
N11 C73 1.485(7) . ?
C70 C71 1.505(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
O16 C75 1.27(2) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 N12 1.42(3) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 N12 1.50(3) . ?
N12 C75 1.26(2) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C75 1.54(3) . ?
O16A C75A 1.31(2) . ?
C75A C76A 1.58(3) . ?
C75A N12A 1.39(2) . ?
N12A C78A 1.60(3) . ?
N12A C77A 1.44(3) . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C77A H77D 0.9600 . ?
C77A H77E 0.9600 . ?
C77A H77F 0.9600 . ?
O14 C67 1.230(16) . ?
O11 N14A 1.080(10) . ?
O18 N14A 1.427(12) . ?
O11A N14A 1.149(7) . ?
N14A O17A 1.237(8) . ?
N14A O18A 1.211(8) . ?
O17A O18A 1.791(11) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C67 1.46(2) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N10 1.602(15) . ?
N10 C74 1.41(2) . ?
N10 C67 1.338(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
O14A C67A 1.23(3) . ?
C67A C68A 1.52(4) . ?
C67A N10A 1.33(2) . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
N10A C69A 1.63(3) . ?
N10A C74A 1.48(3) . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?
O19 H19A 0.8496 . ?
O19 H19B 0.8499 . ?

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
N2 Zn1 N3 111.04(11) 1_455 4_566 ?
N2 Zn1 O1 151.78(10) 1_455 . ?
N2 Zn1 O2 93.12(10) 1_455 . ?
N2 Zn1 O7 88.92(9) 1_455 . ?
N2 Zn1 O8 88.58(10) 1_455 . ?
N3 Zn1 O1 97.17(10) 4_566 . ?
N3 Zn1 O2 155.27(10) 4_566 . ?
N3 Zn1 O7 86.86(10) 4_566 . ?
N3 Zn1 O8 90.62(10) 4_566 . ?
O1 Zn1 O2 58.83(9) . . ?
O7 Zn1 O1 93.01(9) . . ?
O7 Zn1 O2 88.49(9) . . ?
O8 Zn1 O1 90.93(10) . . ?
O8 Zn1 O2 95.30(9) . . ?
O8 Zn1 O7 175.56(11) . . ?
N5 Zn2 N9 111.51(11) 1_455 1_456 ?
N5 Zn2 O4 91.78(10) 1_455 . ?
N5 Zn2 O9 88.38(10) 1_455 . ?
N5 Zn2 O12 93.21(13) 1_455 . ?
N9 Zn2 O4 154.54(10) 1_456 . ?
O3 Zn2 N5 150.06(11) . 1_455 ?
O3 Zn2 N9 98.36(10) . 1_456 ?
O3 Zn2 O4 58.49(9) . . ?
O3 Zn2 O9 92.95(10) . . ?
O3 Zn2 O12 91.38(13) . . ?
O9 Zn2 N9 83.93(10) . 1_456 ?
O9 Zn2 O4 86.72(10) . . ?
O12 Zn2 N9 84.83(14) . 1_456 ?
O12 Zn2 O4 104.67(14) . . ?
O12 Zn2 O9 168.43(13) . . ?
N6 Zn3 O5 98.00(11) . . ?
N6 Zn3 O6 155.64(10) . . ?
N6 Zn3 O10 85.22(10) . . ?
N6 Zn3 O11 101.7(4) . . ?
N8 Zn3 N6 107.27(11) 1_455 . ?
N8 Zn3 O5 154.32(11) 1_455 . ?
N8 Zn3 O6 95.04(10) 1_455 . ?
N8 Zn3 O10 86.89(11) 1_455 . ?
N8 Zn3 O11 76.5(3) 1_455 . ?
O5 Zn3 O6 59.28(10) . . ?
O5 Zn3 O10 90.80(11) . . ?
O10 Zn3 O6 86.38(10) . . ?
O11 Zn3 O5 103.1(3) . . ?
O11 Zn3 O6 92.7(4) . . ?
O11 Zn3 O10 163.3(3) . . ?
O11A Zn3 N6 91.66(17) . . ?
O11A Zn3 O5 76.64(19) . . ?
O11A Zn3 O6 91.22(18) . . ?
O11A Zn3 O10 166.53(17) . . ?
F1 B1 F2 115.5(5) . . ?
F1 B1 F3 111.3(6) . . ?
F1 B1 F4 105.7(5) . . ?
F2 B1 F3 111.9(5) . . ?
F2 B1 F4 105.1(6) . . ?
F3 B1 F4 106.5(5) . . ?
O1 C1 C2 120.0(3) . . ?
O1 C1 O2 120.4(3) . . ?
O2 C1 C2 119.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 120.7(3) . . ?
C7 C2 C3 118.2(3) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 122.5(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C8 119.9(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 121.7(3) . . ?
C12 C8 C5 120.8(3) . . ?
C12 C8 C9 117.5(3) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C13 122.2(3) . . ?
N1 C10 C9 122.6(3) . . ?
N1 C10 C13 115.2(3) . . ?
C12 C11 C18 121.7(3) . . ?
N1 C11 C12 122.5(3) . . ?
N1 C11 C18 115.8(3) . . ?
C8 C12 H12 119.9 . . ?
C11 C12 C8 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C10 123.6(3) . . ?
C17 C13 C10 120.8(3) . . ?
C17 C13 C14 115.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 118.5 . . ?
N2 C15 C14 123.0(3) . . ?
N2 C15 H15 118.5 . . ?
C17 C16 H16 117.6 . . ?
N2 C16 H16 117.6 . . ?
N2 C16 C17 124.8(3) . . ?
C13 C17 H17 123(3) . . ?
C16 C17 C13 120.0(3) . . ?
C16 C17 H17 117(3) . . ?
C19 C18 C11 120.9(3) . . ?
C22 C18 C11 122.3(3) . . ?
C22 C18 C19 116.8(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 122.4(19) . . ?
N3 C20 C19 122.8(3) . . ?
N3 C20 H20 114.7(19) . . ?
C22 C21 H21 118.6 . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C22 122.8(3) . . ?
C18 C22 C21 120.2(3) . . ?
C18 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O3 C23 C24 119.0(3) . . ?
O4 C23 C24 120.7(3) . . ?
O4 C23 O3 120.3(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 C29 119.2(3) . . ?
C29 C24 C23 119.6(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C30 121.5(3) . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 C30 120.7(3) . . ?
C27 C28 H28 118.7(19) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.6(19) . . ?
C24 C29 C28 119.8(3) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C27 122.4(3) . . ?
C34 C30 C27 120.3(3) . . ?
C34 C30 C31 117.2(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C35 122.6(3) . . ?
N4 C32 C31 122.8(3) . . ?
N4 C32 C35 114.5(3) . . ?
C34 C33 C40 121.7(3) . . ?
N4 C33 C34 122.6(3) . . ?
N4 C33 C40 115.7(3) . . ?
C30 C34 H34 120.0 . . ?
C33 C34 C30 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C32 123.1(3) . . ?
C36 C35 C39 116.6(3) . . ?
C39 C35 C32 120.3(3) . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 114(2) . . ?
N5 C37 C36 124.7(3) . . ?
N5 C37 H37 121(2) . . ?
C39 C38 H38 115(2) . . ?
N5 C38 C39 123.9(4) . . ?
N5 C38 H38 120(2) . . ?
C35 C39 H39 120.0 . . ?
C38 C39 C35 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C33 122.0(3) . . ?
C44 C40 C33 120.7(3) . . ?
C44 C40 C41 117.3(3) . . ?
C40 C41 H41 119(2) . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41 121(2) . . ?
C41 C42 H42 118.5 . . ?
N6 C42 C41 123.0(3) . . ?
N6 C42 H42 118.5 . . ?
C44 C43 H43 118.1 . . ?
N6 C43 H43 118.1 . . ?
N6 C43 C44 123.8(3) . . ?
C40 C44 H44 120.3 . . ?
C43 C44 C40 119.3(3) . . ?
C43 C44 H44 120.3 . . ?
O5 C45 C46 118.5(3) . . ?
O6 C45 C46 121.3(3) . . ?
O6 C45 O5 120.2(3) . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 C51 118.4(3) . . ?
C51 C46 C45 120.1(3) . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.1(3) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C52 121.3(3) . . ?
C50 C49 C48 117.3(3) . . ?
C50 C49 C52 121.4(3) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 122.1(3) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C50 120.2(3) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C49 122.5(3) . . ?
C53 C52 C56 116.9(3) . . ?
C56 C52 C49 120.5(3) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C57 122.6(3) . . ?
N7 C54 C53 122.3(3) . . ?
N7 C54 C57 115.1(3) . . ?
C56 C55 C62 120.6(3) . . ?
N7 C55 C56 123.2(3) . . ?
N7 C55 C62 116.2(3) . . ?
C52 C56 H56 120.1 . . ?
C55 C56 C52 119.8(3) . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C54 123.5(3) . . ?
C58 C57 C61 115.6(3) . . ?
C61 C57 C54 120.9(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.9(3) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 117.9 . . ?
N8 C59 C58 124.2(3) . . ?
N8 C59 H59 117.9 . . ?
C61 C60 H60 118.0 . . ?
N8 C60 H60 118.0 . . ?
N8 C60 C61 124.0(3) . . ?
C57 C61 H61 119.7 . . ?
C60 C61 C57 120.5(3) . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C55 120.5(3) . . ?
C66 C62 C55 121.4(3) . . ?
C66 C62 C63 118.2(3) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(3) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 118.3 . . ?
N9 C64 C63 123.5(3) . . ?
N9 C64 H64 118.3 . . ?
C66 C65 H65 117(2) . . ?
N9 C65 C66 123.5(3) . . ?
N9 C65 H65 120(2) . . ?
C62 C66 C65 119.0(3) . . ?
C62 C66 H66 120(2) . . ?
C65 C66 H66 121(2) . . ?
C10 N1 C11 117.7(3) . . ?
C15 N2 Zn1 122.3(2) . 1_655 ?
C16 N2 Zn1 121.6(2) . 1_655 ?
C16 N2 C15 116.1(3) . . ?
C20 N3 Zn1 120.8(2) . 4_665 ?
C21 N3 Zn1 122.1(2) . 4_665 ?
C21 N3 C20 117.2(3) . . ?
C32 N4 C33 117.5(3) . . ?
C37 N5 Zn2 122.3(2) . 1_655 ?
C37 N5 C38 115.1(3) . . ?
C38 N5 Zn2 122.5(2) . 1_655 ?
C42 N6 Zn3 124.4(2) . . ?
C43 N6 Zn3 118.7(2) . . ?
C43 N6 C42 116.9(3) . . ?
C55 N7 C54 117.5(3) . . ?
C59 N8 Zn3 123.8(2) . 1_655 ?
C59 N8 C60 115.7(3) . . ?
C60 N8 Zn3 120.4(2) . 1_655 ?
C64 N9 Zn2 118.5(2) . 1_654 ?
C65 N9 Zn2 124.6(2) . 1_654 ?
C65 N9 C64 116.9(3) . . ?
C1 O1 Zn1 95.1(2) . . ?
C1 O2 Zn1 85.58(19) . . ?
C23 O3 Zn2 96.8(2) . . ?
C23 O4 Zn2 84.3(2) . . ?
C45 O5 Zn3 92.8(2) . . ?
C45 O6 Zn3 87.6(2) . . ?
Zn1 O7 H7A 125.2 . . ?
Zn1 O7 H7B 124.2 . . ?
H7A O7 H7B 104.4 . . ?
Zn1 O8 H8A 115.6 . . ?
Zn1 O8 H8B 115.5 . . ?
H8A O8 H8B 104.6 . . ?
Zn2 O9 H9A 122.9 . . ?
Zn2 O9 H9B 123.0 . . ?
H9A O9 H9B 104.6 . . ?
Zn3 O10 H10A 113.6 . . ?
Zn3 O10 H10B 113.8 . . ?
H10A O10 H10B 100.1 . . ?
N24 O12 Zn2 126.1(4) . . ?
O12 N24 O13 131.7(6) . . ?
O22 N24 O12 119.5(8) . . ?
O22 N24 O13 108.0(7) . . ?
C70 N11 C72 117.3(5) . . ?
C70 N11 C73 124.5(6) . . ?
C72 N11 C73 118.2(5) . . ?
O15 C70 N11 120.7(6) . . ?
O15 C70 C71 121.0(5) . . ?
N11 C70 C71 118.2(6) . . ?
N11 C72 H72A 109.5 . . ?
N11 C72 H72B 109.5 . . ?
N11 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N11 C73 H73A 109.5 . . ?
N11 C73 H73B 109.5 . . ?
N11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N12 C77 H77A 109.5 . . ?
N12 C77 H77B 109.5 . . ?
N12 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N12 C78 H78A 109.5 . . ?
N12 C78 H78B 109.5 . . ?
N12 C78 H78C 109.5 . . ?
C77 N12 C78 128.7(19) . . ?
C75 N12 C77 116.5(18) . . ?
C75 N12 C78 114.4(17) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
O16 C75 C76 119.2(15) . . ?
N12 C75 O16 119.4(17) . . ?
N12 C75 C76 118.8(16) . . ?
O16A C75A C76A 123.2(19) . . ?
O16A C75A N12A 115.0(16) . . ?
N12A C75A C76A 119.8(18) . . ?
C75A N12A C78A 115.4(17) . . ?
C75A N12A C77A 117.5(17) . . ?
C77A N12A C78A 127(2) . . ?
N12A C78A H78D 109.5 . . ?
N12A C78A H78E 109.5 . . ?
N12A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
N12A C77A H77D 109.5 . . ?
N12A C77A H77E 109.5 . . ?
N12A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
N14A O11 Zn3 134.3(12) . . ?
N14A O11A Zn3 133.1(6) . . ?
O11 N14A O18 116.4(11) . . ?
O11A N14A O17A 141.0(8) . . ?
O11A N14A O18A 123.6(9) . . ?
O18A N14A O17A 94.0(6) . . ?
N14A O17A O18A 42.4(4) . . ?
N14A O18A O17A 43.5(4) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N10 C69 H69A 109.5 . . ?
N10 C69 H69B 109.5 . . ?
N10 C69 H69C 109.5 . . ?
C74 N10 C69 129.7(12) . . ?
C67 N10 C69 114.0(10) . . ?
C67 N10 C74 116.3(13) . . ?
N10 C74 H74A 109.5 . . ?
N10 C74 H74B 109.5 . . ?
N10 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O14 C67 C68 115.2(13) . . ?
O14 C67 N10 126.7(13) . . ?
N10 C67 C68 117.9(12) . . ?
O14A C67A C68A 117(2) . . ?
O14A C67A N10A 123(2) . . ?
N10A C67A C68A 120(2) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A N10A C69A 101.3(16) . . ?
C67A N10A C74A 124.0(18) . . ?
C74A N10A C69A 134.3(16) . . ?
N10A C69A H69D 109.5 . . ?
N10A C69A H69E 109.5 . . ?
N10A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
N10A C74A H74D 109.5 . . ?
N10A C74A H74E 109.5 . . ?
N10A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
H19A O19 H19B 104.5 . . ?

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
Zn2 O12 N24 O13 -161.1(6) . . . . ?
Zn2 O12 N24 O22 30.0(11) . . . . ?
Zn3 O11 N14A O18 12.3(18) . . . . ?
Zn3 O11A N14A O17A 167.2(8) . . . . ?
Zn3 O11A N14A O18A 4.4(11) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C1 C2 C7 C6 177.9(4) . . . . ?
C2 C1 O1 Zn1 -179.5(3) . . . . ?
C2 C1 O2 Zn1 179.6(3) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C2 C7 C6 -2.7(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C3 C4 C5 C8 -179.4(4) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C4 C5 C8 C9 -9.2(5) . . . . ?
C4 C5 C8 C12 170.6(4) . . . . ?
C5 C6 C7 C2 1.5(6) . . . . ?
C5 C8 C9 C10 179.4(3) . . . . ?
C5 C8 C12 C11 -179.7(3) . . . . ?
C6 C5 C8 C9 173.0(3) . . . . ?
C6 C5 C8 C12 -7.2(5) . . . . ?
C7 C2 C3 C4 1.9(6) . . . . ?
C8 C5 C6 C7 178.6(4) . . . . ?
C8 C9 C10 C13 -178.2(3) . . . . ?
C8 C9 C10 N1 0.6(5) . . . . ?
C9 C8 C12 C11 0.1(5) . . . . ?
C9 C10 C13 C14 14.4(5) . . . . ?
C9 C10 C13 C17 -167.7(3) . . . . ?
C9 C10 N1 C11 -0.4(5) . . . . ?
C10 C13 C14 C15 178.8(3) . . . . ?
C10 C13 C17 C16 179.1(3) . . . . ?
C11 C18 C19 C20 -178.3(4) . . . . ?
C11 C18 C22 C21 -179.6(3) . . . . ?
C12 C8 C9 C10 -0.4(5) . . . . ?
C12 C11 C18 C19 155.8(4) . . . . ?
C12 C11 C18 C22 -23.7(5) . . . . ?
C12 C11 N1 C10 0.1(5) . . . . ?
C13 C10 N1 C11 178.5(3) . . . . ?
C13 C14 C15 N2 2.1(6) . . . . ?
C14 C13 C17 C16 -2.7(5) . . . . ?
C14 C15 N2 Zn1 174.1(3) . . . 1_655 ?
C14 C15 N2 C16 -2.7(5) . . . . ?
C17 C13 C14 C15 0.7(5) . . . . ?
C17 C16 N2 Zn1 -176.3(3) . . . 1_655 ?
C17 C16 N2 C15 0.5(5) . . . . ?
C18 C11 C12 C8 -179.7(3) . . . . ?
C18 C11 N1 C10 179.9(3) . . . . ?
C18 C19 C20 N3 -2.1(7) . . . . ?
C19 C18 C22 C21 0.9(6) . . . . ?
C19 C20 N3 Zn1 -179.0(3) . . . 4_665 ?
C19 C20 N3 C21 0.7(6) . . . . ?
C22 C18 C19 C20 1.2(6) . . . . ?
C22 C21 N3 Zn1 -178.8(3) . . . 4_665 ?
C22 C21 N3 C20 1.6(6) . . . . ?
C23 C24 C25 C26 179.3(3) . . . . ?
C23 C24 C29 C28 -178.7(3) . . . . ?
C24 C23 O3 Zn2 178.8(3) . . . . ?
C24 C23 O4 Zn2 -179.0(3) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C24 C29 C28 0.8(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C25 C26 C27 C30 178.6(3) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C26 C27 C30 C31 17.8(5) . . . . ?
C26 C27 C30 C34 -162.7(3) . . . . ?
C27 C28 C29 C24 -1.1(6) . . . . ?
C27 C30 C31 C32 178.4(3) . . . . ?
C27 C30 C34 C33 -176.6(3) . . . . ?
C28 C27 C30 C31 -163.4(3) . . . . ?
C28 C27 C30 C34 16.0(5) . . . . ?
C29 C24 C25 C26 -0.2(5) . . . . ?
C30 C27 C28 C29 -178.0(3) . . . . ?
C30 C31 C32 C35 176.8(3) . . . . ?
C30 C31 C32 N4 -2.1(5) . . . . ?
C31 C30 C34 C33 2.9(5) . . . . ?
C31 C32 C35 C36 -15.6(6) . . . . ?
C31 C32 C35 C39 165.6(4) . . . . ?
C31 C32 N4 C33 3.3(5) . . . . ?
C32 C35 C36 C37 -177.5(4) . . . . ?
C32 C35 C39 C38 176.8(4) . . . . ?
C33 C40 C41 C42 179.0(3) . . . . ?
C33 C40 C44 C43 178.8(3) . . . . ?
C34 C30 C31 C32 -1.1(5) . . . . ?
C34 C33 C40 C41 32.4(5) . . . . ?
C34 C33 C40 C44 -147.9(4) . . . . ?
C34 C33 N4 C32 -1.4(5) . . . . ?
C35 C32 N4 C33 -175.7(3) . . . . ?
C35 C36 C37 N5 0.4(7) . . . . ?
C36 C35 C39 C38 -2.1(7) . . . . ?
C36 C37 N5 Zn2 179.9(3) . . . 1_655 ?
C36 C37 N5 C38 -1.3(7) . . . . ?
C39 C35 C36 C37 1.3(6) . . . . ?
C39 C38 N5 Zn2 179.2(4) . . . 1_655 ?
C39 C38 N5 C37 0.5(7) . . . . ?
C40 C33 C34 C30 175.6(3) . . . . ?
C40 C33 N4 C32 -178.9(3) . . . . ?
C40 C41 C42 N6 3.0(6) . . . . ?
C41 C40 C44 C43 -1.5(6) . . . . ?
C41 C42 N6 Zn3 178.1(3) . . . . ?
C41 C42 N6 C43 -2.7(5) . . . . ?
C44 C40 C41 C42 -0.8(6) . . . . ?
C44 C43 N6 Zn3 179.5(3) . . . . ?
C44 C43 N6 C42 0.3(6) . . . . ?
C45 C46 C47 C48 179.9(4) . . . . ?
C45 C46 C51 C50 178.6(4) . . . . ?
C46 C45 O5 Zn3 -175.6(3) . . . . ?
C46 C45 O6 Zn3 175.8(3) . . . . ?
C46 C47 C48 C49 1.5(7) . . . . ?
C47 C46 C51 C50 0.5(6) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C47 C48 C49 C52 -178.6(4) . . . . ?
C48 C49 C50 C51 -2.2(6) . . . . ?
C48 C49 C52 C53 -6.0(5) . . . . ?
C48 C49 C52 C56 170.6(4) . . . . ?
C49 C50 C51 C46 1.7(7) . . . . ?
C49 C52 C53 C54 176.0(3) . . . . ?
C49 C52 C56 C55 -175.8(3) . . . . ?
C50 C49 C52 C53 174.8(4) . . . . ?
C50 C49 C52 C56 -8.6(5) . . . . ?
C51 C46 C47 C48 -2.0(6) . . . . ?
C52 C49 C50 C51 177.0(4) . . . . ?
C52 C53 C54 C57 -179.0(3) . . . . ?
C52 C53 C54 N7 -0.8(5) . . . . ?
C53 C52 C56 C55 1.0(5) . . . . ?
C53 C54 C57 C58 17.0(6) . . . . ?
C53 C54 C57 C61 -164.0(4) . . . . ?
C53 C54 N7 C55 1.9(5) . . . . ?
C54 C57 C58 C59 177.7(4) . . . . ?
C54 C57 C61 C60 -179.9(4) . . . . ?
C55 C62 C63 C64 177.5(3) . . . . ?
C55 C62 C66 C65 -180.0(3) . . . . ?
C56 C52 C53 C54 -0.7(5) . . . . ?
C56 C55 C62 C63 -140.3(4) . . . . ?
C56 C55 C62 C66 39.6(5) . . . . ?
C56 C55 N7 C54 -1.6(5) . . . . ?
C57 C54 N7 C55 -179.8(3) . . . . ?
C57 C58 C59 N8 2.2(7) . . . . ?
C58 C57 C61 C60 -0.9(7) . . . . ?
C58 C59 N8 Zn3 176.8(3) . . . 1_655 ?
C58 C59 N8 C60 -0.7(7) . . . . ?
C61 C57 C58 C59 -1.3(6) . . . . ?
C61 C60 N8 Zn3 -179.2(4) . . . 1_655 ?
C61 C60 N8 C59 -1.7(7) . . . . ?
C62 C55 C56 C52 177.5(3) . . . . ?
C62 C55 N7 C54 -179.1(3) . . . . ?
C62 C63 C64 N9 2.2(6) . . . . ?
C63 C62 C66 C65 0.0(6) . . . . ?
C63 C64 N9 Zn2 -179.3(3) . . . 1_654 ?
C63 C64 N9 C65 0.6(5) . . . . ?
C66 C62 C63 C64 -2.4(5) . . . . ?
C66 C65 N9 Zn2 176.7(3) . . . 1_654 ?
C66 C65 N9 C64 -3.3(6) . . . . ?
N1 C10 C13 C14 -164.6(3) . . . . ?
N1 C10 C13 C17 13.4(5) . . . . ?
N1 C11 C12 C8 0.1(5) . . . . ?
N1 C11 C18 C19 -24.0(5) . . . . ?
N1 C11 C18 C22 156.5(3) . . . . ?
N2 C16 C17 C13 2.3(6) . . . . ?
N3 C21 C22 C18 -2.4(6) . . . . ?
N4 C32 C35 C36 163.4(4) . . . . ?
N4 C32 C35 C39 -15.4(5) . . . . ?
N4 C33 C34 C30 -1.7(6) . . . . ?
N4 C33 C40 C41 -150.1(4) . . . . ?
N4 C33 C40 C44 29.6(5) . . . . ?
N5 C38 C39 C35 1.3(8) . . . . ?
N6 C43 C44 C40 1.8(6) . . . . ?
N7 C54 C57 C58 -161.3(4) . . . . ?
N7 C54 C57 C61 17.7(5) . . . . ?
N7 C55 C56 C52 0.1(6) . . . . ?
N7 C55 C62 C63 37.2(5) . . . . ?
N7 C55 C62 C66 -142.8(4) . . . . ?
N8 C60 C61 C57 2.5(8) . . . . ?
N9 C65 C66 C62 3.0(6) . . . . ?
O1 C1 C2 C3 8.0(5) . . . . ?
O1 C1 C2 C7 -172.7(3) . . . . ?
O1 C1 O2 Zn1 -1.1(3) . . . . ?
O2 C1 C2 C3 -172.8(3) . . . . ?
O2 C1 C2 C7 6.5(5) . . . . ?
O2 C1 O1 Zn1 1.2(3) . . . . ?
O3 C23 C24 C25 -15.0(5) . . . . ?
O3 C23 C24 C29 164.5(3) . . . . ?
O3 C23 O4 Zn2 1.7(3) . . . . ?
O4 C23 C24 C25 165.7(3) . . . . ?
O4 C23 C24 C29 -14.9(5) . . . . ?
O4 C23 O3 Zn2 -1.9(4) . . . . ?
O5 C45 C46 C47 0.1(6) . . . . ?
O5 C45 C46 C51 -178.0(4) . . . . ?
O5 C45 O6 Zn3 -4.0(4) . . . . ?
O6 C45 C46 C47 -179.8(4) . . . . ?
O6 C45 C46 C51 2.2(6) . . . . ?
O6 C45 O5 Zn3 4.2(4) . . . . ?
C72 N11 C70 O15 0.1(8) . . . . ?
C72 N11 C70 C71 179.7(5) . . . . ?
C73 N11 C70 O15 -179.9(6) . . . . ?
C73 N11 C70 C71 -0.3(9) . . . . ?
C77 N12 C75 O16 9(2) . . . . ?
C77 N12 C75 C76 170.8(17) . . . . ?
C78 N12 C75 O16 -177.7(17) . . . . ?
C78 N12 C75 C76 -16(2) . . . . ?
O16A C75A N12A C78A -174.5(17) . . . . ?
O16A C75A N12A C77A 2(2) . . . . ?
C76A C75A N12A C78A -10(3) . . . . ?
C76A C75A N12A C77A 166(2) . . . . ?
O11A N14A O17A O18A -165.7(13) . . . . ?
O11A N14A O18A O17A 169.3(9) . . . . ?
C69 N10 C67 O14 -173.8(13) . . . . ?
C69 N10 C67 C68 0.6(16) . . . . ?
C74 N10 C67 O14 9.2(17) . . . . ?
C74 N10 C67 C68 -176.5(14) . . . . ?
O14A C67A N10A C69A -167(2) . . . . ?
O14A C67A N10A C74A 19(3) . . . . ?
C68A C67A N10A C69A 10(3) . . . . ?
C68A C67A N10A C74A -164(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form 
_vrf_PLAT420_compound1-bf4       
; 
PROBLEM: D-H Bond Without Acceptor O19 --H19B . Please Check 
RESPONSE: This is due to that the solvent molecules have highly disordered . 
;
# end Validation Reply Form 


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

data_compound1-ClO4
_database_code_depnum_ccdc_archive 'CCDC 2226535'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-06-18 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H18 N3 O4 Zn, C44 H32 N8 O11.598 Zn2, Cl O4, 3(C4 H9 N O), 0.5(H2 O)'
_chemical_formula_sum            'C78 H78 Cl N14 O23.11 Zn3'
_chemical_formula_weight         1812.86
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5019(12)
_cell_length_b                   21.9566(17)
_cell_length_c                   23.6652(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.3263(10)
_cell_angle_gamma                90
_cell_volume                     7898.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1295 before and 0.0385 after correction. 
The Ratio of minimum to maximum transmission is 0.7340. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.277
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12969
_reflns_number_total             17982
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         17982
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      14.101
_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)+(0.0738P)²+13.6372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H,H) groups 
2. Restrained distances 
 H7B-H25 
 2.2 with sigma of 0.01 
 Zn1-H18A \\sim Zn1-H18B 
 with sigma of 0.02 
 Zn3-H10A \\sim Zn3-H10B 
 with sigma of 0.02 
 O19-O28 \\sim O19A-O28A 
 with sigma of 0.04 
 O8-O28 \\sim O8A-O28A 
 with sigma of 0.04 
 O8-O19 \\sim O8A-O19A 
 with sigma of 0.04 
 Zn2-N25 \\sim Zn2-N25A 
 with sigma of 0.04 
 N25-O28 \\sim N25A-O28A 
 with sigma of 0.02 
 O19-N25 \\sim O19A-N25A 
 with sigma of 0.02 
 O8-N25 \\sim O8A-N25A 
 with sigma of 0.02 
 Zn2-O28 \\sim Zn2-O28A 
 with sigma of 0.02 
3. Rigid bond restraints 
 C73A 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 
4. Uiso/Uaniso restraints and constraints 
Uanis(O17) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
Uanis(O8A) \\sim Ueq, Uanis(O15A) \\sim Ueq, Uanis(O19A) \\sim Ueq: with sigma 
of 0.01 and sigma for terminal atoms of 0.02 
5. Rigid body (RIGU) restrains 
 O16, C76, C77, C78, C75, N13 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O16A, C76A, C77A, C78A, C75A, N13A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O13, O12, O11 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O15, C71, C72, C73, N12, C9 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O15A, C71A, C72A, C73A, N12A, C9A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
6. Others 
 Sof(N25A)=Sof(O8A)=Sof(O19A)=Sof(O28A)=1-FVAR(1) 
 Sof(N25)=Sof(O8)=Sof(O19)=Sof(O28)=FVAR(1) 
 Sof(O16A)=Sof(C75A)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(N13A)= 
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=Sof(H78E)= 
 Sof(H78F)=1-FVAR(2) 
 Sof(O16)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)= 
 Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C75)=Sof(N13)=FVAR(2) 
 Sof(O13)=Sof(O12)=Sof(O11)=FVAR(3) 
 Sof(O15A)=Sof(C9A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(N12A)= 
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C73A)=Sof(H73D)=Sof(H73E)= 
 Sof(H73F)=1-FVAR(4) 
 Sof(O15)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)= 
 Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(N12)=Sof(C9)=FVAR(4) 
 Fixed Sof: O17(0.5) H17A(0.5) H17B(0.5) 
7.a Free rotating group: 
 O10(H10A,H10B), O18(H18A,H18B), O17(H17A,H17B) 
7.b Rotating group: 
 O7(H7A,H7B), O9(H9A,H9B) 
7.c Aromatic/amide H refined with riding coordinates: 
 C37(H37), C64(H64), C12(H12), C56(H56), C34(H34), C53(H53), C47(H47), 
 C31(H31), C6(H6), C7(H7), C19(H19), C50(H50), C25(H25), C48(H48), C51(H51), 
 C28(H28), C65(H65), C14(H14), C21(H21), C22(H22), C43(H43), C26(H26), C17(H17), 
  C3(H3), C4(H4), C16(H16), C59(H59), C15(H15), C39(H39), C44(H44), C41(H41), 
 C63(H63), C38(H38), C29(H29), C66(H66), C42(H42), C20(H20), C58(H58), C36(H36), 
  C60(H60), C61(H61) 
7.d Idealised Me refined as rotating group: 
 C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C76(H76A,H76B, 
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C76A(H76D,H76E,H76F), 
 C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F), C71(H71A,H71B,H71C), C72(H72A,H72B, 
 H72C), C73(H73A,H73B,H73C), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F), 
 C73A(H73D,H73E,H73F) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.17367(2) 0.73570(2) 0.79375(2) 0.02793(11) Uani 1 1 d D . . . .
Zn2 Zn -0.17138(2) 0.08304(2) 0.38537(2) 0.03433(12) Uani 1 1 d D . . . .
Zn3 Zn 0.32239(2) 0.06689(2) -0.11497(2) 0.02976(11) Uani 1 1 d D . . . .
Cl1 Cl 0.13852(16) 0.25467(10) 0.09656(12) 0.1163(8) Uani 1 1 d . . . . .
C37 C 0.6788(3) 0.1002(3) 0.28622(17) 0.0546(12) Uani 1 1 d . . . . .
H37 H 0.724758 0.108760 0.267456 0.065 Uiso 1 1 calc R U . . .
C70 C 0.7953(4) 0.0631(4) -0.0161(3) 0.097(2) Uani 1 1 d . . . . .
H70A H 0.778845 0.096312 0.005934 0.145 Uiso 1 1 calc R U . . .
H70B H 0.795948 0.025962 0.005430 0.145 Uiso 1 1 calc R U . . .
H70C H 0.753654 0.059577 -0.051757 0.145 Uiso 1 1 calc R U . . .
C64 C 1.1720(2) 0.0538(2) -0.21696(16) 0.0495(11) Uani 1 1 d . . . . .
H64 H 1.217305 0.045080 -0.236290 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6869(2) 0.07177(16) -0.23764(14) 0.0266(7) Uani 1 1 d . . . . .
C2 C 0.3879(2) 0.73736(17) 0.71881(14) 0.0298(7) Uani 1 1 d . . . . .
C69 C 0.9449(5) 0.0723(3) 0.0763(3) 0.099(2) Uani 1 1 d . . . . .
H69A H 0.884229 0.067629 0.079056 0.148 Uiso 1 1 calc R U . . .
H69B H 0.968832 0.107601 0.097688 0.148 Uiso 1 1 calc R U . . .
H69C H 0.977256 0.036818 0.091987 0.148 Uiso 1 1 calc R U . . .
C52 C 0.7681(2) 0.07366(16) -0.26246(14) 0.0276(7) Uani 1 1 d . . . . .
C68 C 1.0389(4) 0.0915(3) 0.0040(3) 0.096(2) Uani 1 1 d . . . . .
H68A H 1.065975 0.053690 -0.003236 0.143 Uiso 1 1 calc R U . . .
H68B H 1.074243 0.111156 0.036781 0.143 Uiso 1 1 calc R U . . .
H68C H 1.034007 0.117389 -0.029115 0.143 Uiso 1 1 calc R U . . .
C67 C 0.8853(4) 0.0746(3) -0.0284(3) 0.0721(15) Uani 1 1 d . . . . .
C12 C 0.7058(2) 0.74115(17) 0.68051(14) 0.0299(7) Uani 1 1 d . . . . .
H12 H 0.713508 0.739683 0.720463 0.036 Uiso 1 1 calc R U . . .
C62 C 1.0174(2) 0.06665(17) -0.22106(14) 0.0301(7) Uani 1 1 d . . . . .
C45 C 0.4500(2) 0.06796(16) -0.16867(16) 0.0324(8) Uani 1 1 d . . . . .
C18 C 0.8700(2) 0.73922(16) 0.68795(13) 0.0254(7) Uani 1 1 d . . . . .
C56 C 0.8522(2) 0.06847(17) -0.22880(14) 0.0302(7) Uani 1 1 d . . . . .
H56 H 0.859257 0.064404 -0.189036 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7786(2) 0.74218(15) 0.65407(13) 0.0254(7) Uani 1 1 d . . . . .
C1 C 0.3060(2) 0.73741(17) 0.74410(15) 0.0301(7) Uani 1 1 d . . . . .
C35 C 0.5235(2) 0.09228(17) 0.28116(14) 0.0307(7) Uani 1 1 d . . . . .
C55 C 0.9258(2) 0.06934(16) -0.25454(14) 0.0283(7) Uani 1 1 d . . . . .
C27 C 0.1941(2) 0.09921(17) 0.26491(14) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.6211(2) 0.74235(16) 0.64660(14) 0.0283(7) Uani 1 1 d . . . . .
C34 C 0.3592(2) 0.09857(17) 0.27329(14) 0.0310(7) Uani 1 1 d . . . . .
H34 H 0.366830 0.100209 0.313228 0.037 Uiso 1 1 calc R U . . .
C53 C 0.7626(2) 0.08080(18) -0.32178(14) 0.0325(8) Uani 1 1 d . . . . .
H53 H 0.708217 0.086234 -0.346014 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5407(2) 0.74095(17) 0.67279(14) 0.0291(7) Uani 1 1 d . . . . .
C33 C 0.4322(2) 0.09522(16) 0.24722(14) 0.0286(7) Uani 1 1 d . . . . .
C54 C 0.8389(2) 0.07976(17) -0.34433(14) 0.0304(7) Uani 1 1 d . . . . .
C47 C 0.5293(2) 0.06042(17) -0.25075(15) 0.0337(8) Uani 1 1 d . . . . .
H47 H 0.475427 0.053933 -0.275274 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5325(2) 0.06982(16) -0.19245(14) 0.0276(7) Uani 1 1 d . . . . .
C24 C 0.0410(2) 0.09401(17) 0.31129(15) 0.0324(8) Uani 1 1 d . . . . .
C30 C 0.2747(2) 0.09948(16) 0.23940(14) 0.0286(7) Uani 1 1 d . . . . .
C13 C 0.6852(2) 0.74991(17) 0.50092(14) 0.0300(7) Uani 1 1 d . . . . .
C57 C 0.8353(2) 0.08225(17) -0.40753(14) 0.0316(8) Uani 1 1 d . . . . .
C31 C 0.2689(2) 0.09824(19) 0.17976(15) 0.0351(8) Uani 1 1 d . . . . .
H31 H 0.214167 0.099360 0.155145 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5447(2) 0.7300(2) 0.73043(16) 0.0441(10) Uani 1 1 d . . . . .
H6 H 0.599089 0.723758 0.754446 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0407(2) 0.09159(18) 0.33606(17) 0.0383(9) Uani 1 1 d . . . . .
C7 C 0.4688(2) 0.7282(2) 0.75348(16) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.472925 0.720709 0.792598 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9402(2) 0.75309(18) 0.66178(15) 0.0356(8) Uani 1 1 d . . . . .
H19 H 0.930323 0.764444 0.623180 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6903(2) 0.08131(18) -0.17932(15) 0.0332(8) Uani 1 1 d . . . . .
H50 H 0.744094 0.088650 -0.154990 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0364(2) 0.1044(2) 0.25342(17) 0.0450(10) Uani 1 1 d . . . . .
H25 H -0.018170 0.109528 0.229247 0.054 Uiso 1 1 calc DR U . . .
C48 C 0.6059(2) 0.06059(18) -0.27284(15) 0.0359(8) Uani 1 1 d . . . . .
H48 H 0.602772 0.053101 -0.311869 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6902(2) 0.74647(16) 0.56413(14) 0.0294(7) Uani 1 1 d . . . . .
C51 C 0.6140(2) 0.07999(18) -0.15697(15) 0.0335(8) Uani 1 1 d . . . . .
H51 H 0.617346 0.085996 -0.117689 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1988(2) 0.0894(2) 0.32315(16) 0.0446(10) Uani 1 1 d . . . . .
H28 H 0.253401 0.084202 0.347275 0.054 Uiso 1 1 calc R U . . .
C65 C 1.1252(2) 0.0766(2) -0.13462(17) 0.0534(12) Uani 1 1 d . . . . .
H65 H 1.137645 0.084380 -0.095214 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6125(2) 0.7293(2) 0.46167(15) 0.0404(9) Uani 1 1 d . . . . .
H14 H 0.564586 0.712744 0.474533 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3453(2) 0.09531(17) 0.15729(14) 0.0299(7) Uani 1 1 d . . . . .
C21 C 0.9769(2) 0.71814(18) 0.77298(15) 0.0342(8) Uani 1 1 d . . . . .
H21 H 0.989075 0.704907 0.811048 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8901(2) 0.72141(18) 0.74507(14) 0.0329(8) Uani 1 1 d . . . . .
H22 H 0.845415 0.711684 0.764568 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3405(2) 0.09144(17) 0.09383(14) 0.0300(7) Uani 1 1 d . . . . .
C43 C 0.3898(2) 0.05000(18) 0.01253(14) 0.0336(8) Uani 1 1 d . . . . .
H43 H 0.427438 0.023939 -0.001976 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1123(2) 0.1073(2) 0.23085(16) 0.0465(11) Uani 1 1 d . . . . .
H26 H 0.107726 0.114809 0.191712 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7545(2) 0.7739(2) 0.47881(15) 0.0377(9) Uani 1 1 d . . . . .
H17 H 0.804995 0.787470 0.503584 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3823(2) 0.7474(2) 0.66078(16) 0.0481(11) Uani 1 1 d . . . . .
H3 H 0.327622 0.752570 0.636799 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4588(3) 0.7498(2) 0.63793(17) 0.0490(11) Uani 1 1 d . . . . .
H4 H 0.454599 0.757402 0.598829 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7482(2) 0.77759(19) 0.42011(15) 0.0375(9) Uani 1 1 d . . . . .
H16 H 0.794660 0.794735 0.406119 0.045 Uiso 1 1 calc R U . . .
C59 C 0.7688(2) 0.11330(19) -0.50319(15) 0.0379(9) Uani 1 1 d . . . . .
H59 H 0.724936 0.134905 -0.527514 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6119(2) 0.73348(19) 0.40346(15) 0.0387(9) Uani 1 1 d . . . . .
H15 H 0.563078 0.718827 0.377785 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5436(2) 0.0767(2) 0.33913(16) 0.0459(10) Uani 1 1 d . . . . .
H39 H 0.498710 0.068799 0.359059 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3987(2) 0.05462(18) 0.07132(15) 0.0332(8) Uani 1 1 d . . . . .
H44 H 0.442933 0.033451 0.095731 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2783(2) 0.12409(19) 0.05517(15) 0.0376(9) Uani 1 1 d . . . . .
H41 H 0.238346 0.149292 0.068396 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0871(2) 0.0539(2) -0.24798(17) 0.0501(11) Uani 1 1 d . . . . .
H63 H 1.076381 0.045435 -0.287239 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6298(2) 0.0729(2) 0.36686(16) 0.0486(11) Uani 1 1 d . . . . .
H38 H 0.641511 0.060785 0.405275 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1229(2) 0.0873(2) 0.34598(17) 0.0479(11) Uani 1 1 d . . . . .
H29 H 0.127451 0.081284 0.385354 0.058 Uiso 1 1 calc R U . . .
C66 C 1.0385(2) 0.0774(2) -0.16242(16) 0.0480(11) Uani 1 1 d . . . . .
H66 H 0.994357 0.085086 -0.141874 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2768(2) 0.11859(18) -0.00290(15) 0.0362(8) Uani 1 1 d . . . . .
H42 H 0.236949 0.142215 -0.028204 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0242(2) 0.74992(18) 0.69329(15) 0.0361(9) Uani 1 1 d . . . . .
H20 H 1.070066 0.760285 0.675061 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7679(2) 0.11259(19) -0.44487(15) 0.0373(9) Uani 1 1 d . . . . .
H58 H 0.723146 0.131980 -0.430738 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5944(2) 0.1035(2) 0.25533(16) 0.0506(12) Uani 1 1 d . . . . .
H36 H 0.584716 0.113343 0.216375 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8947(2) 0.05633(19) -0.49020(15) 0.0386(9) Uani 1 1 d . . . . .
H60 H 0.938372 0.036958 -0.505467 0.046 Uiso 1 1 calc R U . . .
C61 C 0.9003(2) 0.0547(2) -0.43170(15) 0.0381(9) Uani 1 1 d . . . . .
H61 H 0.947356 0.035179 -0.408230 0.046 Uiso 1 1 calc R U . . .
N11 N 0.9514(3) 0.0795(2) 0.0156(2) 0.0744(13) Uani 1 1 d . . . . .
N10 N 0.2933(3) -0.0653(2) -0.12104(19) 0.0683(12) Uani 1 1 d . . . . .
N3 N 1.04439(17) 0.73300(14) 0.74819(12) 0.0288(6) Uani 1 1 d . . . . .
N7 N 0.91941(17) 0.07375(14) -0.31174(12) 0.0306(6) Uani 1 1 d . . . . .
N1 N 0.77114(18) 0.74506(14) 0.59682(12) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.67795(19) 0.75757(14) 0.38206(12) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.42596(17) 0.09313(14) 0.19007(12) 0.0303(6) Uani 1 1 d . . . . .
N5 N 0.69816(18) 0.08547(15) 0.34196(12) 0.0353(7) Uani 1 1 d . . . . .
N25 N -0.1566(14) -0.0542(4) 0.3923(8) 0.039(4) Uani 0.551(9) 1 d D . P A 1
N9 N 1.19281(18) 0.06548(15) -0.16071(12) 0.0356(7) Uani 1 1 d . . . . .
N6 N 0.32975(18) 0.08104(14) -0.02496(11) 0.0298(6) Uani 1 1 d . . . . .
N8 N 0.82972(18) 0.08442(15) -0.52652(12) 0.0327(7) Uani 1 1 d . . . . .
N25A N -0.1703(17) -0.0530(6) 0.3780(12) 0.060(8) Uani 0.449(9) 1 d D . P A 2
O13 O 0.2660(4) -0.1165(2) -0.1096(2) 0.101(2) Uani 0.866(8) 1 d . . P B 1
O7 O 0.16768(18) 0.83210(13) 0.79245(12) 0.0433(6) Uani 1 1 d . . . . .
H7A H 0.127577 0.850205 0.814041 0.065 Uiso 1 1 d R U . . .
H7B H 0.143983 0.849765 0.755433 0.065 Uiso 1 1 d DR U . . .
O1 O 0.31186(17) 0.73479(13) 0.79704(11) 0.0415(6) Uani 1 1 d . . . . .
O2 O 0.23139(15) 0.74017(13) 0.71032(11) 0.0374(6) Uani 1 1 d . . . . .
O10 O 0.3180(2) 0.16313(13) -0.11843(12) 0.0473(7) Uani 1 1 d G . . . .
H10A H 0.357522 0.184050 -0.096880 0.071 Uiso 1 1 d DG U . . .
H10B H 0.309442 0.181454 -0.150680 0.071 Uiso 1 1 d DG U . . .
O5 O 0.45559(16) 0.06174(13) -0.11530(11) 0.0417(7) Uani 1 1 d . . . . .
O8 O -0.1667(8) -0.1076(4) 0.3683(5) 0.085(3) Uani 0.551(9) 1 d D . P A 1
O14 O 0.8961(3) 0.0804(3) -0.07820(18) 0.1001(16) Uani 1 1 d . . . . .
O6 O 0.37671(16) 0.07235(14) -0.20196(12) 0.0450(7) Uani 1 1 d . . . . .
O12 O 0.2910(5) -0.0580(3) -0.1705(3) 0.123(3) Uani 0.866(8) 1 d . . P B 1
O19 O -0.1028(5) -0.0497(3) 0.4360(3) 0.073(3) Uani 0.551(9) 1 d D . P A 1
O18 O 0.1725(2) 0.63966(13) 0.79879(12) 0.0479(7) Uani 1 1 d G . . . .
H18A H 0.213828 0.619061 0.818871 0.072 Uiso 1 1 d DG U . . .
H18B H 0.151838 0.616568 0.770501 0.072 Uiso 1 1 d DG U . . .
O28 O -0.1949(5) -0.0131(3) 0.3654(3) 0.061(2) Uani 0.551(9) 1 d D . P A 1
O9 O -0.17799(18) 0.18228(13) 0.39004(12) 0.0441(7) Uani 1 1 d . . . . .
H9A H -0.129526 0.196404 0.410146 0.066 Uiso 1 1 d R U . . .
H9B H -0.180139 0.197934 0.356287 0.066 Uiso 1 1 d R U . . .
O3 O -0.03408(19) 0.08308(17) 0.38921(13) 0.0601(9) Uani 1 1 d . . . . .
O4 O -0.11457(16) 0.09782(14) 0.30428(12) 0.0439(7) Uani 1 1 d . . . . .
O21 O 0.1022(3) 0.20242(18) 0.1097(2) 0.0874(13) Uani 1 1 d . . . . .
O11 O 0.3172(3) -0.02642(18) -0.08830(19) 0.0723(15) Uani 0.866(8) 1 d . . P B
1
O20 O 0.1056(3) 0.30733(18) 0.11080(19) 0.0887(13) Uani 1 1 d . . . . .
O22 O 0.1334(5) 0.2533(2) 0.0348(3) 0.137(2) Uani 1 1 d . U . . .
O23 O 0.2343(5) 0.2538(4) 0.1368(5) 0.192(3) Uani 1 1 d . U . . .
O8A O -0.1336(15) -0.1065(8) 0.3872(12) 0.192(11) Uani 0.449(9) 1 d D U P A 2
O19A O -0.2456(10) -0.0512(8) 0.3632(8) 0.180(7) Uani 0.449(9) 1 d D U P A 2
O28A O -0.1278(7) -0.0076(4) 0.3901(5) 0.092(4) Uani 0.449(9) 1 d D . P A 2
O16 O 0.3923(18) 0.0787(11) 0.4220(10) 0.085(6) Uani 0.484(15) 1 d . . P C 1
C76 C 0.5331(13) 0.0802(11) 0.5046(12) 0.088(7) Uani 0.484(15) 1 d . . P C 1
H76A H 0.568090 0.079638 0.475329 0.132 Uiso 0.484(15) 1 calc R U P C 1
H76B H 0.545937 0.044689 0.528465 0.132 Uiso 0.484(15) 1 calc R U P C 1
H76C H 0.546493 0.116083 0.527800 0.132 Uiso 0.484(15) 1 calc R U P C 1
C77 C 0.290(2) 0.0575(15) 0.4966(15) 0.065(6) Uani 0.484(15) 1 d . . P C 1
H77A H 0.287915 0.013791 0.494851 0.098 Uiso 0.484(15) 1 calc R U P C 1
H77B H 0.265918 0.073934 0.459235 0.098 Uiso 0.484(15) 1 calc R U P C 1
H77C H 0.256595 0.071677 0.523975 0.098 Uiso 0.484(15) 1 calc R U P C 1
C78 C 0.421(3) 0.097(2) 0.5742(16) 0.072(6) Uani 0.484(15) 1 d . . P C 1
H78A H 0.380920 0.089812 0.599829 0.108 Uiso 0.484(15) 1 calc R U P C 1
H78B H 0.433501 0.140045 0.573798 0.108 Uiso 0.484(15) 1 calc R U P C 1
H78C H 0.474254 0.075049 0.587202 0.108 Uiso 0.484(15) 1 calc R U P C 1
C75 C 0.4297(10) 0.0804(8) 0.4745(6) 0.081(5) Uani 0.484(15) 1 d . . P C 1
N13 N 0.3786(6) 0.0766(4) 0.5137(4) 0.053(3) Uani 0.484(15) 1 d . . P C 1
O16A O 0.400(2) 0.0511(10) 0.4247(10) 0.095(7) Uani 0.516(15) 1 d . . P C 2
C75A C 0.3797(9) 0.0672(6) 0.4716(5) 0.067(3) Uani 0.516(15) 1 d . . P C 2
C76A C 0.286(2) 0.0594(19) 0.4823(15) 0.089(9) Uani 0.516(15) 1 d . . P C 2
H76D H 0.259194 0.098586 0.482810 0.134 Uiso 0.516(15) 1 calc R U P C 2
H76E H 0.288622 0.039583 0.518755 0.134 Uiso 0.516(15) 1 calc R U P C 2
H76F H 0.252763 0.034978 0.452178 0.134 Uiso 0.516(15) 1 calc R U P C 2
N13A N 0.4409(7) 0.0833(5) 0.5148(5) 0.078(4) Uani 0.516(15) 1 d . . P C 2
C77A C 0.5204(12) 0.1090(11) 0.4938(10) 0.082(6) Uani 0.516(15) 1 d . . P C 2
H77D H 0.566350 0.079065 0.498823 0.123 Uiso 0.516(15) 1 calc R U P C 2
H77E H 0.540984 0.144829 0.515556 0.123 Uiso 0.516(15) 1 calc R U P C 2
H77F H 0.503782 0.119359 0.453684 0.123 Uiso 0.516(15) 1 calc R U P C 2
C78A C 0.421(3) 0.084(2) 0.5756(17) 0.098(11) Uani 0.516(15) 1 d . . P C 2
H78D H 0.360625 0.095380 0.573675 0.148 Uiso 0.516(15) 1 calc R U P C 2
H78E H 0.458799 0.112470 0.598980 0.148 Uiso 0.516(15) 1 calc R U P C 2
H78F H 0.430535 0.043891 0.592150 0.148 Uiso 0.516(15) 1 calc R U P C 2
C79 C 0.6145(2) 0.74487(18) 0.58738(15) 0.0344(8) Uani 1 1 d . . . . .
O17 O 0.9335(5) 0.8497(3) 0.5129(3) 0.073(2) Uani 0.5 1 d G U P . .
H17A H 0.917690 0.873580 0.484420 0.109 Uiso 0.5 1 d G U P . .
H17B H 0.931616 0.871636 0.542280 0.109 Uiso 0.5 1 d G U P . .
H79 H 0.556(3) 0.7452(19) 0.563(2) 0.055(13) Uiso 1 1 d . . . . .
O15 O 0.4406(6) 0.2340(7) -0.0496(4) 0.067(2) Uani 0.686(13) 1 d . . P D 1
C71 C 0.5504(14) 0.1675(10) -0.0178(9) 0.080(4) Uani 0.686(13) 1 d . . P D 1
H71A H 0.538825 0.157810 -0.058098 0.121 Uiso 0.686(13) 1 calc R U P D 1
H71B H 0.548287 0.131004 0.004215 0.121 Uiso 0.686(13) 1 calc R U P D 1
H71C H 0.607672 0.185640 -0.007216 0.121 Uiso 0.686(13) 1 calc R U P D 1
C72 C 0.5380(14) 0.1991(11) 0.0976(7) 0.085(5) Uani 0.686(13) 1 d . . P D 1
H72A H 0.576846 0.230595 0.115562 0.128 Uiso 0.686(13) 1 calc R U P D 1
H72B H 0.571965 0.166121 0.086648 0.128 Uiso 0.686(13) 1 calc R U P D 1
H72C H 0.503332 0.184488 0.124236 0.128 Uiso 0.686(13) 1 calc R U P D 1
C73 C 0.4194(15) 0.2697(12) 0.0493(8) 0.129(8) Uani 0.686(13) 1 d . . P D 1
H73A H 0.383026 0.258718 0.076168 0.193 Uiso 0.686(13) 1 calc R U P D 1
H73B H 0.383193 0.275457 0.011792 0.193 Uiso 0.686(13) 1 calc R U P D 1
H73C H 0.450021 0.306888 0.061565 0.193 Uiso 0.686(13) 1 calc R U P D 1
N12 N 0.4804(5) 0.2233(4) 0.0468(3) 0.073(2) Uani 0.686(13) 1 d . . P D 1
C9 C 0.4832(6) 0.2109(5) -0.0057(4) 0.061(2) Uani 0.686(13) 1 d . . P D 1
O15A O 0.4106(16) 0.2338(13) -0.0380(9) 0.076(6) Uani 0.314(13) 1 d . U P D 2
C9A C 0.4532(14) 0.2327(9) 0.0085(9) 0.059(5) Uani 0.314(13) 1 d . . P D 2
C71A C 0.4147(17) 0.2652(17) 0.0647(16) 0.072(7) Uani 0.314(13) 1 d . . P D 2
H71D H 0.364159 0.289795 0.049808 0.107 Uiso 0.314(13) 1 calc R U P D 2
H71E H 0.459884 0.290180 0.086779 0.107 Uiso 0.314(13) 1 calc R U P D 2
H71F H 0.398604 0.233754 0.088812 0.107 Uiso 0.314(13) 1 calc R U P D 2
N12A N 0.5226(8) 0.1935(5) 0.0305(5) 0.044(4) Uani 0.314(13) 1 d . . P D 2
C72A C 0.558(3) 0.185(2) 0.0908(13) 0.060(7) Uani 0.314(13) 1 d . . P D 2
H72D H 0.538288 0.217541 0.112385 0.090 Uiso 0.314(13) 1 calc R U P D 2
H72E H 0.621310 0.185703 0.097140 0.090 Uiso 0.314(13) 1 calc R U P D 2
H72F H 0.538802 0.146837 0.103242 0.090 Uiso 0.314(13) 1 calc R U P D 2
C73A C 0.568(2) 0.1553(17) -0.0079(15) 0.051(6) Uani 0.314(13) 1 d . . P D 2
H73D H 0.527430 0.126045 -0.028201 0.077 Uiso 0.314(13) 1 calc R U P D 2
H73E H 0.617051 0.134351 0.015193 0.077 Uiso 0.314(13) 1 calc R U P D 2
H73F H 0.588943 0.181071 -0.035149 0.077 Uiso 0.314(13) 1 calc R U P D 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 N3 2.082(3) 1_455 ?
Zn1 N2 2.083(3) 4_576 ?
Zn1 O7 2.119(3) . ?
Zn1 O1 2.128(3) . ?
Zn1 O2 2.324(2) . ?
Zn1 O18 2.112(3) . ?
Zn2 N5 2.081(3) 1_455 ?
Zn2 N8 2.082(3) 1_456 ?
Zn2 O28 2.179(7) . ?
Zn2 O9 2.185(3) . ?
Zn2 O3 2.112(3) . ?
Zn2 O4 2.286(3) . ?
Zn2 O28A 2.098(9) . ?
Zn3 N9 2.086(3) 1_455 ?
Zn3 N6 2.134(3) . ?
Zn3 O10 2.115(3) . ?
Zn3 O5 2.070(2) . ?
Zn3 O6 2.375(3) . ?
Zn3 O11 2.150(4) . ?
Cl1 O21 1.342(4) . ?
Cl1 O20 1.334(4) . ?
Cl1 O22 1.448(6) . ?
Cl1 O23 1.599(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.369(5) . ?
C37 N5 1.334(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C67 1.502(8) . ?
C64 H64 0.9300 . ?
C64 C63 1.376(5) . ?
C64 N9 1.332(5) . ?
C49 C52 1.491(4) . ?
C49 C50 1.387(5) . ?
C49 C48 1.386(5) . ?
C2 C1 1.507(4) . ?
C2 C7 1.371(5) . ?
C2 C3 1.377(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N11 1.469(7) . ?
C52 C56 1.392(4) . ?
C52 C53 1.398(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 N11 1.459(7) . ?
C67 N11 1.314(7) . ?
C67 O14 1.229(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(4) . ?
C12 C8 1.398(4) . ?
C62 C55 1.486(4) . ?
C62 C63 1.386(5) . ?
C62 C66 1.382(5) . ?
C45 C46 1.495(4) . ?
C45 O5 1.256(4) . ?
C45 O6 1.253(4) . ?
C18 C11 1.485(4) . ?
C18 C19 1.388(4) . ?
C18 C22 1.383(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.396(4) . ?
C11 N1 1.338(4) . ?
C1 O1 1.240(4) . ?
C1 O2 1.272(4) . ?
C35 C33 1.486(4) . ?
C35 C39 1.389(5) . ?
C35 C36 1.380(5) . ?
C55 N7 1.341(4) . ?
C27 C30 1.490(4) . ?
C27 C28 1.383(5) . ?
C27 C26 1.374(5) . ?
C8 C5 1.498(4) . ?
C8 C79 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(4) . ?
C34 C30 1.396(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(4) . ?
C5 C6 1.374(5) . ?
C5 C4 1.385(5) . ?
C33 N4 1.338(4) . ?
C54 C57 1.487(4) . ?
C54 N7 1.339(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.386(5) . ?
C47 C48 1.387(5) . ?
C46 C51 1.390(5) . ?
C24 C23 1.498(5) . ?
C24 C25 1.376(5) . ?
C24 C29 1.378(5) . ?
C30 C31 1.397(5) . ?
C13 C10 1.485(4) . ?
C13 C14 1.388(5) . ?
C13 C17 1.388(5) . ?
C57 C58 1.398(5) . ?
C57 C61 1.391(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(5) . ?
C23 O3 1.256(5) . ?
C23 O4 1.248(5) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.369(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C48 H48 0.9300 . ?
C10 N1 1.338(4) . ?
C10 C79 1.391(5) . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.375(5) . ?
C65 N9 1.339(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C32 C40 1.491(4) . ?
C32 N4 1.336(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(5) . ?
C21 N3 1.337(4) . ?
C22 H22 0.9300 . ?
C40 C44 1.392(5) . ?
C40 C41 1.390(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C43 N6 1.339(4) . ?
C26 H26 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C16 N2 1.343(5) . ?
C59 H59 0.9300 . ?
C59 C58 1.383(5) . ?
C59 N8 1.343(4) . ?
C15 H15 0.9300 . ?
C15 N2 1.337(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.371(5) . ?
C44 H44 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.375(5) . ?
C63 H63 0.9300 . ?
C38 H38 0.9300 . ?
C38 N5 1.339(5) . ?
C29 H29 0.9300 . ?
C66 H66 0.9300 . ?
C42 H42 0.9300 . ?
C42 N6 1.339(4) . ?
C20 H20 0.9300 . ?
C20 N3 1.328(4) . ?
C58 H58 0.9300 . ?
C36 H36 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.371(5) . ?
C60 N8 1.340(4) . ?
C61 H61 0.9300 . ?
N10 O13 1.249(6) . ?
N10 O12 1.174(6) . ?
N10 O11 1.163(5) . ?
N25 O8 1.299(13) . ?
N25 O19 1.20(2) . ?
N25 O28 1.193(16) . ?
N25A O8A 1.305(18) . ?
N25A O19A 1.15(3) . ?
N25A O28A 1.200(19) . ?
O7 H7A 0.9644 . ?
O7 H7B 0.9625 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8498 . ?
O18 H18A 0.8497 . ?
O18 H18B 0.8505 . ?
O9 H9A 0.8640 . ?
O9 H9B 0.8641 . ?
O16 C75 1.26(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C75 1.62(3) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 N13 1.42(3) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 N13 1.52(4) . ?
C75 N13 1.334(18) . ?
O16A C75A 1.26(3) . ?
C75A C76A 1.53(4) . ?
C75A N13A 1.300(19) . ?
C76A H76D 0.9600 . ?
C76A H76E 0.9600 . ?
C76A H76F 0.9600 . ?
N13A C77A 1.53(2) . ?
N13A C78A 1.53(4) . ?
C77A H77D 0.9600 . ?
C77A H77E 0.9600 . ?
C77A H77F 0.9600 . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C79 H79 0.97(5) . ?
O17 H17A 0.8502 . ?
O17 H17B 0.8511 . ?
O15 C9 1.225(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C9 1.480(19) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 N12 1.451(18) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 N12 1.40(2) . ?
N12 C9 1.281(14) . ?
O15A C9A 1.17(3) . ?
C9A C71A 1.72(4) . ?
C9A N12A 1.40(2) . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?
N12A C72A 1.44(3) . ?
N12A C73A 1.51(3) . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C73A H73D 0.9600 . ?
C73A H73E 0.9600 . ?
C73A H73F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N2 111.05(11) 1_455 4_576 ?
N3 Zn1 O7 89.19(11) 1_455 . ?
N3 Zn1 O1 151.45(10) 1_455 . ?
N3 Zn1 O2 93.06(10) 1_455 . ?
N3 Zn1 O18 89.00(11) 1_455 . ?
N2 Zn1 O7 86.35(11) 4_576 . ?
N2 Zn1 O1 97.50(11) 4_576 . ?
N2 Zn1 O2 155.17(10) 4_576 . ?
N2 Zn1 O18 90.75(12) 4_576 . ?
O7 Zn1 O1 92.91(11) . . ?
O7 Zn1 O2 88.20(10) . . ?
O1 Zn1 O2 58.60(9) . . ?
O18 Zn1 O7 175.78(12) . . ?
O18 Zn1 O1 90.50(12) . . ?
O18 Zn1 O2 95.70(11) . . ?
N5 Zn2 N8 108.06(11) 1_455 1_456 ?
N5 Zn2 O28 79.2(2) 1_455 . ?
N5 Zn2 O9 87.06(12) 1_455 . ?
N5 Zn2 O3 153.42(11) 1_455 . ?
N5 Zn2 O4 94.54(10) 1_455 . ?
N5 Zn2 O28A 108.8(3) 1_455 . ?
N8 Zn2 O28 101.5(2) 1_456 . ?
N8 Zn2 O9 85.77(11) 1_456 . ?
N8 Zn2 O3 98.45(11) 1_456 . ?
N8 Zn2 O4 155.48(11) 1_456 . ?
N8 Zn2 O28A 91.2(3) 1_456 . ?
O28 Zn2 O9 165.89(19) . . ?
O28 Zn2 O4 91.8(2) . . ?
O9 Zn2 O4 86.02(11) . . ?
O3 Zn2 O28 97.7(2) . . ?
O3 Zn2 O9 93.11(13) . . ?
O3 Zn2 O4 59.01(10) . . ?
O28A Zn2 O9 164.0(3) . . ?
O28A Zn2 O3 71.7(3) . . ?
O28A Zn2 O4 90.4(3) . . ?
N9 Zn3 N6 112.17(11) 1_455 . ?
N9 Zn3 O10 88.55(12) 1_455 . ?
N9 Zn3 O6 91.16(10) 1_455 . ?
N9 Zn3 O11 92.88(15) 1_455 . ?
N6 Zn3 O6 154.09(10) . . ?
N6 Zn3 O11 80.99(14) . . ?
O10 Zn3 N6 83.59(11) . . ?
O10 Zn3 O6 85.99(11) . . ?
O10 Zn3 O11 163.86(15) . . ?
O5 Zn3 N9 148.96(11) . 1_455 ?
O5 Zn3 N6 98.86(11) . . ?
O5 Zn3 O10 94.51(12) . . ?
O5 Zn3 O6 58.38(9) . . ?
O5 Zn3 O11 92.53(15) . . ?
O11 Zn3 O6 110.04(15) . . ?
O21 Cl1 O22 105.9(4) . . ?
O21 Cl1 O23 103.6(4) . . ?
O20 Cl1 O21 118.9(3) . . ?
O20 Cl1 O22 109.0(3) . . ?
O20 Cl1 O23 102.5(4) . . ?
O22 Cl1 O23 117.5(5) . . ?
C36 C37 H37 118.4 . . ?
N5 C37 H37 118.4 . . ?
N5 C37 C36 123.1(4) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
C63 C64 H64 118.3 . . ?
N9 C64 H64 118.3 . . ?
N9 C64 C63 123.5(3) . . ?
C50 C49 C52 121.2(3) . . ?
C48 C49 C52 120.3(3) . . ?
C48 C49 C50 118.5(3) . . ?
C7 C2 C1 120.3(3) . . ?
C7 C2 C3 119.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N11 C69 H69A 109.5 . . ?
N11 C69 H69B 109.5 . . ?
N11 C69 H69C 109.5 . . ?
C56 C52 C49 122.7(3) . . ?
C56 C52 C53 116.7(3) . . ?
C53 C52 C49 120.6(3) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N11 C68 H68A 109.5 . . ?
N11 C68 H68B 109.5 . . ?
N11 C68 H68C 109.5 . . ?
N11 C67 C70 118.0(5) . . ?
O14 C67 C70 120.6(6) . . ?
O14 C67 N11 121.4(6) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C8 119.6(3) . . ?
C8 C12 H12 120.2 . . ?
C63 C62 C55 120.8(3) . . ?
C66 C62 C55 122.8(3) . . ?
C66 C62 C63 116.3(3) . . ?
O5 C45 C46 119.1(3) . . ?
O6 C45 C46 119.9(3) . . ?
O6 C45 O5 121.0(3) . . ?
C19 C18 C11 119.8(3) . . ?
C22 C18 C11 123.3(3) . . ?
C22 C18 C19 116.9(3) . . ?
C52 C56 H56 119.9 . . ?
C52 C56 C55 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C12 C11 C18 121.8(3) . . ?
N1 C11 C12 122.6(3) . . ?
N1 C11 C18 115.6(3) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 O2 121.0(3) . . ?
O2 C1 C2 118.9(3) . . ?
C39 C35 C33 123.3(3) . . ?
C36 C35 C33 120.7(3) . . ?
C36 C35 C39 116.0(3) . . ?
C56 C55 C62 123.0(3) . . ?
N7 C55 C62 114.5(3) . . ?
N7 C55 C56 122.5(3) . . ?
C28 C27 C30 121.3(3) . . ?
C26 C27 C30 120.8(3) . . ?
C26 C27 C28 117.8(3) . . ?
C12 C8 C5 121.8(3) . . ?
C79 C8 C12 117.1(3) . . ?
C79 C8 C5 121.1(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C30 119.9(3) . . ?
C30 C34 H34 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C6 C5 C8 122.4(3) . . ?
C6 C5 C4 118.2(3) . . ?
C4 C5 C8 119.4(3) . . ?
C34 C33 C35 122.2(3) . . ?
N4 C33 C35 114.6(3) . . ?
N4 C33 C34 123.1(3) . . ?
C53 C54 C57 121.3(3) . . ?
N7 C54 C53 123.2(3) . . ?
N7 C54 C57 115.4(3) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 C51 118.4(3) . . ?
C51 C46 C45 121.3(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 C29 118.2(3) . . ?
C29 C24 C23 121.0(3) . . ?
C34 C30 C27 122.3(3) . . ?
C34 C30 C31 116.5(3) . . ?
C31 C30 C27 121.1(3) . . ?
C14 C13 C10 122.2(3) . . ?
C14 C13 C17 117.3(3) . . ?
C17 C13 C10 120.5(3) . . ?
C58 C57 C54 121.9(3) . . ?
C61 C57 C54 120.7(3) . . ?
C61 C57 C58 117.4(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
O3 C23 C24 119.2(3) . . ?
O4 C23 C24 120.4(3) . . ?
O4 C23 O3 120.3(3) . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N1 C10 C13 116.2(3) . . ?
N1 C10 C79 122.6(3) . . ?
C79 C10 C13 121.2(3) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.0(3) . . ?
C50 C51 H51 119.5 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C66 C65 H65 117.9 . . ?
N9 C65 H65 117.9 . . ?
N9 C65 C66 124.1(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C31 C32 C40 120.6(3) . . ?
N4 C32 C31 123.3(3) . . ?
N4 C32 C40 116.0(3) . . ?
C22 C21 H21 118.3 . . ?
N3 C21 H21 118.3 . . ?
N3 C21 C22 123.4(3) . . ?
C18 C22 H22 120.2 . . ?
C21 C22 C18 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C44 C40 C32 120.7(3) . . ?
C41 C40 C32 121.6(3) . . ?
C41 C40 C44 117.7(3) . . ?
C44 C43 H43 118.3 . . ?
N6 C43 H43 118.3 . . ?
N6 C43 C44 123.5(3) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C13 C17 H17 120.1 . . ?
C16 C17 C13 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C17 C16 H16 118.5 . . ?
N2 C16 C17 123.1(3) . . ?
N2 C16 H16 118.5 . . ?
C58 C59 H59 118.3 . . ?
N8 C59 H59 118.3 . . ?
N8 C59 C58 123.4(3) . . ?
C14 C15 H15 118.3 . . ?
N2 C15 C14 123.3(3) . . ?
N2 C15 H15 118.3 . . ?
C35 C39 H39 120.1 . . ?
C38 C39 C35 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C44 H44 120.5 . . ?
C43 C44 C40 119.1(3) . . ?
C43 C44 H44 120.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 H41 120.5 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C39 C38 H38 118.0 . . ?
N5 C38 C39 123.9(3) . . ?
N5 C38 H38 118.0 . . ?
C24 C29 C28 121.1(3) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C62 C66 H66 120.2 . . ?
C65 C66 C62 119.7(3) . . ?
C65 C66 H66 120.2 . . ?
C41 C42 H42 118.2 . . ?
N6 C42 C41 123.5(3) . . ?
N6 C42 H42 118.2 . . ?
C19 C20 H20 117.8 . . ?
N3 C20 C19 124.3(3) . . ?
N3 C20 H20 117.8 . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.9(3) . . ?
C59 C58 H58 120.6 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C61 C60 H60 118.3 . . ?
N8 C60 H60 118.3 . . ?
N8 C60 C61 123.4(3) . . ?
C57 C61 H61 120.1 . . ?
C60 C61 C57 119.8(3) . . ?
C60 C61 H61 120.1 . . ?
C68 N11 C69 116.7(5) . . ?
C67 N11 C69 125.0(5) . . ?
C67 N11 C68 118.3(5) . . ?
O12 N10 O13 113.2(5) . . ?
O11 N10 O13 126.3(5) . . ?
O11 N10 O12 120.5(6) . . ?
C21 N3 Zn1 122.5(2) . 1_655 ?
C20 N3 Zn1 121.1(2) . 1_655 ?
C20 N3 C21 116.3(3) . . ?
C54 N7 C55 117.7(3) . . ?
C11 N1 C10 118.1(3) . . ?
C16 N2 Zn1 120.8(2) . 4_675 ?
C15 N2 Zn1 122.2(2) . 4_675 ?
C15 N2 C16 117.1(3) . . ?
C32 N4 C33 117.3(3) . . ?
C37 N5 Zn2 120.2(2) . 1_655 ?
C37 N5 C38 116.2(3) . . ?
C38 N5 Zn2 123.6(2) . 1_655 ?
O19 N25 O8 117.1(12) . . ?
O28 N25 O8 116.4(17) . . ?
O28 N25 O19 126.0(11) . . ?
C64 N9 Zn3 122.7(2) . 1_655 ?
C64 N9 C65 116.0(3) . . ?
C65 N9 Zn3 121.3(2) . 1_655 ?
C43 N6 Zn3 118.8(2) . . ?
C42 N6 Zn3 124.2(2) . . ?
C42 N6 C43 117.0(3) . . ?
C59 N8 Zn2 123.4(2) . 1_654 ?
C60 N8 Zn2 119.5(2) . 1_654 ?
C60 N8 C59 117.1(3) . . ?
O19A N25A O8A 117.7(19) . . ?
O19A N25A O28A 121.4(19) . . ?
O28A N25A O8A 120(3) . . ?
Zn1 O7 H7A 115.8 . . ?
Zn1 O7 H7B 115.1 . . ?
H7A O7 H7B 98.4 . . ?
C1 O1 Zn1 95.1(2) . . ?
C1 O2 Zn1 85.31(19) . . ?
Zn3 O10 H10A 120.2 . . ?
Zn3 O10 H10B 120.4 . . ?
H10A O10 H10B 104.5 . . ?
C45 O5 Zn3 97.2(2) . . ?
C45 O6 Zn3 83.3(2) . . ?
Zn1 O18 H18A 123.3 . . ?
Zn1 O18 H18B 123.8 . . ?
H18A O18 H18B 104.4 . . ?
N25 O28 Zn2 124.9(10) . . ?
Zn2 O9 H9A 110.0 . . ?
Zn2 O9 H9B 110.1 . . ?
H9A O9 H9B 103.8 . . ?
C23 O3 Zn2 94.2(2) . . ?
C23 O4 Zn2 86.4(2) . . ?
N10 O11 Zn3 121.9(4) . . ?
N25A O28A Zn2 128.3(14) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N13 C77 H77A 109.5 . . ?
N13 C77 H77B 109.5 . . ?
N13 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N13 C78 H78A 109.5 . . ?
N13 C78 H78B 109.5 . . ?
N13 C78 H78C 109.5 . . ?
O16 C75 C76 130.9(19) . . ?
O16 C75 N13 117.4(18) . . ?
N13 C75 C76 111.4(15) . . ?
C77 N13 C78 125(2) . . ?
C75 N13 C77 119.6(17) . . ?
C75 N13 C78 116(2) . . ?
O16A C75A C76A 122(2) . . ?
O16A C75A N13A 119.9(19) . . ?
N13A C75A C76A 117.9(17) . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C75A N13A C77A 110.8(14) . . ?
C75A N13A C78A 119(2) . . ?
C77A N13A C78A 129(2) . . ?
N13A C77A H77D 109.5 . . ?
N13A C77A H77E 109.5 . . ?
N13A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
N13A C78A H78D 109.5 . . ?
N13A C78A H78E 109.5 . . ?
N13A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C8 C79 C10 120.0(3) . . ?
C8 C79 H79 119(3) . . ?
C10 C79 H79 121(3) . . ?
H17A O17 H17B 104.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C9 C71 H71A 109.5 . . ?
C9 C71 H71B 109.5 . . ?
C9 C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C72 H72A 109.5 . . ?
N12 C72 H72B 109.5 . . ?
N12 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N12 C73 H73A 109.5 . . ?
N12 C73 H73B 109.5 . . ?
N12 C73 H73C 109.5 . . ?
C73 N12 C72 122.9(11) . . ?
C9 N12 C72 126.4(11) . . ?
C9 N12 C73 110.3(11) . . ?
O15 C9 C71 112.7(11) . . ?
O15 C9 N12 128.2(12) . . ?
N12 C9 C71 118.8(12) . . ?
O15A C9A C71A 120(2) . . ?
O15A C9A N12A 128(2) . . ?
N12A C9A C71A 109.1(19) . . ?
C9A C71A H71D 109.5 . . ?
C9A C71A H71E 109.5 . . ?
C9A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C9A N12A C72A 124.4(17) . . ?
C9A N12A C73A 122.4(17) . . ?
C72A N12A C73A 113.2(17) . . ?
N12A C72A H72D 109.5 . . ?
N12A C72A H72E 109.5 . . ?
N12A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
N12A C73A H73D 109.5 . . ?
N12A C73A H73E 109.5 . . ?
N12A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?

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
C70 C67 N11 C69 2.4(10) . . . . ?
C70 C67 N11 C68 -179.3(6) . . . . ?
C49 C52 C56 C55 178.7(3) . . . . ?
C49 C52 C53 C54 -177.2(3) . . . . ?
C49 C50 C51 C46 -0.8(6) . . . . ?
C2 C1 O1 Zn1 -179.2(3) . . . . ?
C2 C1 O2 Zn1 179.3(3) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C52 C49 C50 C51 179.4(3) . . . . ?
C52 C49 C48 C47 -178.1(3) . . . . ?
C52 C56 C55 C62 177.3(3) . . . . ?
C52 C56 C55 N7 -1.5(6) . . . . ?
C52 C53 C54 C57 175.1(3) . . . . ?
C52 C53 C54 N7 -1.8(6) . . . . ?
C12 C11 N1 C10 -0.6(5) . . . . ?
C12 C8 C5 C6 -9.2(6) . . . . ?
C12 C8 C5 C4 172.1(4) . . . . ?
C12 C8 C79 C10 -0.4(6) . . . . ?
C62 C55 N7 C54 -176.4(3) . . . . ?
C45 C46 C51 C50 179.6(3) . . . . ?
C18 C11 N1 C10 178.6(3) . . . . ?
C18 C19 C20 N3 1.4(6) . . . . ?
C56 C52 C53 C54 2.8(5) . . . . ?
C56 C55 N7 C54 2.5(5) . . . . ?
C11 C12 C8 C5 179.6(3) . . . . ?
C11 C12 C8 C79 -0.3(5) . . . . ?
C11 C18 C19 C20 -179.7(3) . . . . ?
C11 C18 C22 C21 178.1(3) . . . . ?
C1 C2 C7 C6 -178.0(4) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
C35 C33 N4 C32 179.7(3) . . . . ?
C35 C39 C38 N5 2.4(8) . . . . ?
C55 C62 C63 C64 177.6(4) . . . . ?
C55 C62 C66 C65 -177.3(4) . . . . ?
C27 C30 C31 C32 -176.7(3) . . . . ?
C27 C28 C29 C24 0.9(7) . . . . ?
C8 C12 C11 C18 -178.2(3) . . . . ?
C8 C12 C11 N1 0.9(5) . . . . ?
C8 C5 C6 C7 -179.1(4) . . . . ?
C8 C5 C4 C3 178.5(4) . . . . ?
C34 C33 N4 C32 1.0(5) . . . . ?
C34 C30 C31 C32 0.9(6) . . . . ?
C53 C52 C56 C55 -1.2(5) . . . . ?
C53 C54 C57 C58 30.2(6) . . . . ?
C53 C54 C57 C61 -150.5(4) . . . . ?
C53 C54 N7 C55 -0.9(6) . . . . ?
C5 C8 C79 C10 179.6(3) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C33 C35 C39 C38 177.7(4) . . . . ?
C33 C35 C36 C37 -179.3(4) . . . . ?
C33 C34 C30 C27 176.2(3) . . . . ?
C33 C34 C30 C31 -1.4(5) . . . . ?
C54 C57 C58 C59 179.8(4) . . . . ?
C54 C57 C61 C60 178.6(4) . . . . ?
C47 C46 C51 C50 0.6(6) . . . . ?
C46 C45 O5 Zn3 177.7(3) . . . . ?
C46 C45 O6 Zn3 -178.0(3) . . . . ?
C46 C47 C48 C49 -1.8(6) . . . . ?
C24 C23 O3 Zn2 -178.1(3) . . . . ?
C24 C23 O4 Zn2 178.3(3) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C30 C27 C28 C29 -177.9(4) . . . . ?
C30 C27 C26 C25 177.0(4) . . . . ?
C30 C34 C33 C35 -178.2(3) . . . . ?
C30 C34 C33 N4 0.4(6) . . . . ?
C30 C31 C32 C40 177.5(3) . . . . ?
C30 C31 C32 N4 0.5(6) . . . . ?
C13 C10 N1 C11 179.8(3) . . . . ?
C13 C10 C79 C8 -179.3(3) . . . . ?
C13 C14 C15 N2 -1.0(7) . . . . ?
C13 C17 C16 N2 -1.6(6) . . . . ?
C57 C54 N7 C55 -177.9(3) . . . . ?
C31 C32 C40 C44 -141.2(4) . . . . ?
C31 C32 C40 C41 38.8(5) . . . . ?
C31 C32 N4 C33 -1.5(6) . . . . ?
C6 C5 C4 C3 -0.3(7) . . . . ?
C23 C24 C25 C26 179.3(4) . . . . ?
C23 C24 C29 C28 179.9(4) . . . . ?
C7 C2 C1 O1 6.7(6) . . . . ?
C7 C2 C1 O2 -173.3(4) . . . . ?
C7 C2 C3 C4 -1.7(7) . . . . ?
C19 C18 C11 C12 -166.5(4) . . . . ?
C19 C18 C11 N1 14.4(5) . . . . ?
C19 C18 C22 C21 -0.1(5) . . . . ?
C19 C20 N3 Zn1 -175.6(3) . . . 1_655 ?
C19 C20 N3 C21 0.3(6) . . . . ?
C50 C49 C52 C56 17.8(5) . . . . ?
C50 C49 C52 C53 -162.3(4) . . . . ?
C50 C49 C48 C47 1.6(6) . . . . ?
C25 C24 C23 O3 -178.8(4) . . . . ?
C25 C24 C23 O4 1.4(6) . . . . ?
C25 C24 C29 C28 -1.6(7) . . . . ?
C48 C49 C52 C56 -162.5(4) . . . . ?
C48 C49 C52 C53 17.4(5) . . . . ?
C48 C49 C50 C51 -0.4(6) . . . . ?
C48 C47 C46 C45 -178.4(3) . . . . ?
C48 C47 C46 C51 0.6(6) . . . . ?
C10 C13 C14 C15 -179.7(4) . . . . ?
C10 C13 C17 C16 -179.0(4) . . . . ?
C28 C27 C30 C34 -9.2(6) . . . . ?
C28 C27 C30 C31 168.2(4) . . . . ?
C28 C27 C26 C25 -1.4(7) . . . . ?
C14 C13 C10 N1 155.2(4) . . . . ?
C14 C13 C10 C79 -24.8(6) . . . . ?
C14 C13 C17 C16 1.4(6) . . . . ?
C14 C15 N2 Zn1 -179.0(3) . . . 4_675 ?
C14 C15 N2 C16 0.9(6) . . . . ?
C32 C40 C44 C43 177.1(3) . . . . ?
C32 C40 C41 C42 -179.8(4) . . . . ?
C22 C18 C11 C12 15.4(5) . . . . ?
C22 C18 C11 N1 -163.8(3) . . . . ?
C22 C18 C19 C20 -1.4(6) . . . . ?
C22 C21 N3 Zn1 173.9(3) . . . 1_655 ?
C22 C21 N3 C20 -1.9(6) . . . . ?
C40 C32 N4 C33 -178.6(3) . . . . ?
C40 C41 C42 N6 3.2(6) . . . . ?
C26 C27 C30 C34 172.4(4) . . . . ?
C26 C27 C30 C31 -10.2(6) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C17 C13 C10 N1 -24.3(5) . . . . ?
C17 C13 C10 C79 155.6(4) . . . . ?
C17 C13 C14 C15 -0.2(6) . . . . ?
C17 C16 N2 Zn1 -179.6(3) . . . 4_675 ?
C17 C16 N2 C15 0.4(6) . . . . ?
C3 C2 C1 O1 -172.4(4) . . . . ?
C3 C2 C1 O2 7.6(6) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C39 C35 C33 C34 17.5(6) . . . . ?
C39 C35 C33 N4 -161.2(4) . . . . ?
C39 C35 C36 C37 -1.2(7) . . . . ?
C39 C38 N5 Zn2 177.4(4) . . . 1_655 ?
C39 C38 N5 C37 -2.6(7) . . . . ?
C44 C40 C41 C42 0.2(6) . . . . ?
C44 C43 N6 Zn3 -178.4(3) . . . . ?
C44 C43 N6 C42 0.5(6) . . . . ?
C41 C40 C44 C43 -2.9(5) . . . . ?
C41 C42 N6 Zn3 175.3(3) . . . . ?
C41 C42 N6 C43 -3.5(6) . . . . ?
C63 C64 N9 Zn3 -178.6(4) . . . 1_655 ?
C63 C64 N9 C65 1.2(7) . . . . ?
C63 C62 C55 C56 165.4(4) . . . . ?
C63 C62 C55 N7 -15.7(5) . . . . ?
C63 C62 C66 C65 1.7(7) . . . . ?
C29 C24 C23 O3 -0.3(6) . . . . ?
C29 C24 C23 O4 179.9(4) . . . . ?
C29 C24 C25 C26 0.8(7) . . . . ?
C66 C62 C55 C56 -15.7(6) . . . . ?
C66 C62 C55 N7 163.3(4) . . . . ?
C66 C62 C63 C64 -1.5(7) . . . . ?
C66 C65 N9 Zn3 178.9(4) . . . 1_655 ?
C66 C65 N9 C64 -0.9(7) . . . . ?
C58 C57 C61 C60 -2.1(6) . . . . ?
C58 C59 N8 Zn2 177.8(3) . . . 1_654 ?
C58 C59 N8 C60 -3.4(6) . . . . ?
C36 C37 N5 Zn2 -179.1(4) . . . 1_655 ?
C36 C37 N5 C38 0.8(7) . . . . ?
C36 C35 C33 C34 -164.5(4) . . . . ?
C36 C35 C33 N4 16.8(5) . . . . ?
C36 C35 C39 C38 -0.4(7) . . . . ?
C61 C57 C58 C59 0.5(6) . . . . ?
C61 C60 N8 Zn2 -179.6(3) . . . 1_654 ?
C61 C60 N8 C59 1.6(6) . . . . ?
N3 C21 C22 C18 1.9(6) . . . . ?
N7 C54 C57 C58 -152.6(4) . . . . ?
N7 C54 C57 C61 26.6(5) . . . . ?
N1 C10 C79 C8 0.7(6) . . . . ?
N4 C32 C40 C44 36.1(5) . . . . ?
N4 C32 C40 C41 -144.0(4) . . . . ?
N5 C37 C36 C35 1.1(8) . . . . ?
N9 C64 C63 C62 0.0(8) . . . . ?
N9 C65 C66 C62 -0.6(8) . . . . ?
N6 C43 C44 C40 2.7(6) . . . . ?
N8 C59 C58 C57 2.4(6) . . . . ?
N8 C60 C61 C57 1.2(6) . . . . ?
O13 N10 O11 Zn3 -159.8(5) . . . . ?
O1 C1 O2 Zn1 -0.7(4) . . . . ?
O2 C1 O1 Zn1 0.8(4) . . . . ?
O5 C45 C46 C47 162.9(3) . . . . ?
O5 C45 C46 C51 -16.1(5) . . . . ?
O5 C45 O6 Zn3 2.2(3) . . . . ?
O8 N25 O28 Zn2 -167.1(11) . . . . ?
O14 C67 N11 C69 -179.0(6) . . . . ?
O14 C67 N11 C68 -0.6(10) . . . . ?
O6 C45 C46 C47 -16.9(5) . . . . ?
O6 C45 C46 C51 164.1(4) . . . . ?
O6 C45 O5 Zn3 -2.6(4) . . . . ?
O12 N10 O11 Zn3 18.2(8) . . . . ?
O19 N25 O28 Zn2 4(3) . . . . ?
O3 C23 O4 Zn2 -1.6(4) . . . . ?
O4 C23 O3 Zn2 1.7(4) . . . . ?
O8A N25A O28A Zn2 -175(2) . . . . ?
O19A N25A O28A Zn2 -3(4) . . . . ?
O16 C75 N13 C77 14(3) . . . . ?
O16 C75 N13 C78 -163(2) . . . . ?
C76 C75 N13 C77 -161(2) . . . . ?
C76 C75 N13 C78 23(2) . . . . ?
O16A C75A N13A C77A 28(2) . . . . ?
O16A C75A N13A C78A -161(2) . . . . ?
C76A C75A N13A C77A -161(2) . . . . ?
C76A C75A N13A C78A 10(3) . . . . ?
C79 C8 C5 C6 170.8(4) . . . . ?
C79 C8 C5 C4 -8.0(6) . . . . ?
C79 C10 N1 C11 -0.2(5) . . . . ?
C72 N12 C9 O15 -173.5(17) . . . . ?
C72 N12 C9 C71 1(2) . . . . ?
C73 N12 C9 O15 -0.4(19) . . . . ?
C73 N12 C9 C71 173.6(17) . . . . ?
O15A C9A N12A C72A -165(3) . . . . ?
O15A C9A N12A C73A 15(4) . . . . ?
C71A C9A N12A C72A -3(3) . . . . ?
C71A C9A N12A C73A 177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form 
_vrf_PLAT420_compound1-ClO4      
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PROBLEM: D-H Bond Without Acceptor O7 --H7A . Please Check 
RESPONSE: This is due to that the solvent molecules have highly disordered. 
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# end Validation Reply Form 
