# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2184014'
loop_
_audit_author_name
_audit_author_address
'Ashish Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_chemical_name_systematic        
diethyl-5-(2-hydroxy-3-methoxy-5-phenyldiazenyl)benzylidene-aminoisophthalate
_chemical_name_common            HLB
_chemical_formula_moiety         '2(C26 H25 N3 O6)'
_chemical_formula_sum            'C52 H50 N6 O12'
_chemical_compound_source        '5-aminoisophthalic acid and o-vanillin'
_chemical_formula_weight         951.010
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 0.00347 0.00161 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'

_symmetry_Int_Tables_number      2
_chemical_absolute_configuration unk
_cell_length_a                   7.52118(14)
_cell_length_b                   19.1168(4)
_cell_length_c                   19.7439(4)
_cell_angle_alpha                62.200(2)
_cell_angle_beta                 80.9796(15)
_cell_angle_gamma                87.5397(16)
_cell_volume                     2478.6(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    70435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5700
_cell_measurement_theta_min      2.1630
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.88643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Dichloromethane'
_chemical_melting_point          351
_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Red'
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.714
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71966
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              22
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5568
_reflns_number_total             8723
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.7678
_refine_diff_density_min         -0.2667
_refine_diff_density_rms         0.0563
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.9726
_refine_ls_extinction_coef       0.0019
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0566
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    107
_refine_ls_number_parameters     796
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.0336
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+0.4443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2175
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5A-C16A \\sim O5B-C16B
 with sigma of 0.02
 O6A-C15A \\sim O6B-C15B
 with sigma of 0.02
 C13A-C14A \\sim C13A-C14B
 with sigma of 0.02
 C14A-C15A \\sim C14B-C15B
 with sigma of 0.02
 C14A-C19A \\sim C14B-C19B
 with sigma of 0.02
 C15A-C16A \\sim C15B-C16B
 with sigma of 0.02
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 O5A-C15A \\sim O5B-C15B
 with sigma of 0.04
 O5A-C17A \\sim O5B-C17B
 with sigma of 0.04
 O5A-C26A \\sim O5B-C26B
 with sigma of 0.04
 O6A-C14A \\sim O6B-C14B
 with sigma of 0.04
 O6A-C16A \\sim O6B-C16B
 with sigma of 0.04
 C13A-C15A \\sim C13A-C15B
 with sigma of 0.04
 C13A-C19A \\sim C13A-C19B
 with sigma of 0.04
 C14A-C16A \\sim C14B-C16B
 with sigma of 0.04
 C15A-C17A \\sim C15B-C17B
 with sigma of 0.04
 C15A-C19A \\sim C15B-C19B
 with sigma of 0.04
 C16A-C26A \\sim C16B-C26B
 with sigma of 0.04
 C17A-C19A \\sim C17B-C19B
 with sigma of 0.04
 C21A-C23A \\sim C21B-C23B
 with sigma of 0.04
 C21A-C25A \\sim C21B-C25B
 with sigma of 0.04
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.04
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O5A, C26A, C22A, O6A, C20A, N2A, C24A, N3A, C19A, C14A, C21A, C15A, C23A,
 C16A, C25A, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6B, N2B, N3B, C14B, C25B, C15B, C26B, C16B, C22B, C17B, C23B, C24B, C18B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6B, C26B, C23B, N2B, C21B, N3B, C25B, C14B, C20B, C15B, C22B, C16B, C24B,
 C17B, O5B, C18B, C19B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H13b)=Sof(O6B)=Sof(H6B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=
 Sof(C19B)=Sof(H19B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=
 Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(O5B)=Sof(C26B)=Sof(H26d)=
 Sof(H26e)=Sof(H26f)=Sof(N2B)=Sof(N3B)=Sof(C18B)=Sof(C20B)=1-FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(H6A)=Sof(N2A)=Sof(N3A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26a)=Sof(H26b)=Sof(H26c)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C11(H11c,H11d), C8A(H8Aa,H8Ab), C11A(H11a,H11b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C13(H13), C17(H17), C19(H19), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C1A(H1A), C3A(H3A), C5A(H5A), C13A(H13A),
 C13A(H13b), C17A(H17A), C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C17B(H17B), C19B(H19B), C21B(H21B), C22B(H22B),
 C23B(H23B), C24B(H24B), C25B(H25B)
5.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C12(H12d,H12e,H12f), C20(H20a,H20b,H20c), C9A(H9Aa,H9Ab,
 H9Ac), C12A(H12a,H12b,H12c), C26A(H26a,H26b,H26c), C26B(H26d,H26e,H26f)
5.d Idealised tetrahedral OH refined as rotating group:
 O6(H6), O6A(H6A), O6B(H6B)
;
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
_atom_site_disorder_group
O1 O 0.3563(2) 1.12203(10) -0.24303(9) 0.0655(5) Uani 1.000000 . . .
O2 O 0.2777(3) 0.99806(12) -0.21019(11) 0.0955(7) Uani 1.000000 . . .
O3 O 0.5585(3) 1.26793(11) -0.60587(11) 0.0854(6) Uani 1.000000 . . .
O4 O 0.5485(3) 1.31356(12) -0.52077(12) 0.0981(7) Uani 1.000000 . . .
O5 O -0.0133(3) 0.74849(10) -0.43892(10) 0.0795(6) Uani 1.000000 . . .
O6 O 0.0903(3) 0.85952(11) -0.41104(10) 0.0797(6) Uani 1.000000 . . .
H6 H 0.137(4) 0.8956(10) -0.4077(3) 0.1195(8) Uiso 1.000000 GR . .
N1 N 0.2478(3) 0.99701(12) -0.46096(13) 0.0638(6) Uani 1.000000 . . .
N2 N 0.1755(3) 0.92274(13) -0.71850(13) 0.0654(6) Uani 1.000000 . . .
N3 N 0.1289(3) 0.86974(13) -0.73226(12) 0.0658(6) Uani 1.000000 . . .
C1 C 0.4153(3) 1.16379(14) -0.39956(14) 0.0576(6) Uani 1.000000 . . .
H1 H 0.4482(3) 1.20041(14) -0.38477(14) 0.0691(7) Uiso 1.000000 R . .
C2 C 0.3440(3) 1.09017(14) -0.34404(14) 0.0566(6) Uani 1.000000 . . .
C3 C 0.2915(3) 1.03684(14) -0.36672(15) 0.0593(6) Uani 1.000000 . . .
H3 H 0.2437(3) 0.98736(14) -0.32920(15) 0.0712(7) Uiso 1.000000 R . .
C4 C 0.3089(3) 1.05580(14) -0.44441(15) 0.0580(6) Uani 1.000000 . . .
C5 C 0.3834(3) 1.12950(14) -0.49995(15) 0.0601(6) Uani 1.000000 . . .
H5 H 0.3968(3) 1.14301(14) -0.55228(15) 0.0721(8) Uiso 1.000000 R . .
C6 C 0.4377(3) 1.18285(14) -0.47734(14) 0.0567(6) Uani 1.000000 . . .
C7 C 0.3221(4) 1.06458(16) -0.25940(15) 0.0648(7) Uani 1.000000 . . .
C8 C 0.3339(4) 1.10087(16) -0.16089(14) 0.0698(7) Uani 1.000000 . . .
H8a H 0.4191(4) 1.06118(16) -0.13559(14) 0.0837(9) Uiso 1.000000 R . .
H8b H 0.2131(4) 1.07918(16) -0.13607(14) 0.0837(9) Uiso 1.000000 R . .
C9 C 0.3653(4) 1.17282(18) -0.15410(16) 0.0834(9) Uani 1.000000 . . .
H9a H 0.2821(19) 1.2121(5) -0.1802(11) 0.1252(13) Uiso 1.000000 GR . .
H9b H 0.348(3) 1.1602(3) -0.10036(17) 0.1252(13) Uiso 1.000000 GR . .
H9c H 0.4863(10) 1.1929(7) -0.1774(11) 0.1252(13) Uiso 1.000000 GR . .
C10 C 0.5201(4) 1.26180(15) -0.53554(15) 0.0648(7) Uani 1.000000 . . .
C11 C 0.6465(5) 1.34154(19) -0.66734(18) 0.1045(11) Uani 1.000000 . . .
H11c H 0.5587(5) 1.38251(19) -0.68401(18) 0.1253(14) Uiso 1.000000 R . .
H11d H 0.7380(5) 1.35869(19) -0.64817(18) 0.1253(14) Uiso 1.000000 R . .
C12 C 0.7260(8) 1.3294(3) -0.7302(2) 0.170(2) Uani 1.000000 . . .
H12d H 0.780(5) 1.3782(7) -0.7714(10) 0.255(3) Uiso 1.000000 GR . .
H12e H 0.816(4) 1.290(2) -0.7139(7) 0.255(3) Uiso 1.000000 GR . .
H12f H 0.6354(13) 1.311(2) -0.7481(16) 0.255(3) Uiso 1.000000 GR . .
C13 C 0.2549(3) 1.00637(15) -0.52956(16) 0.0626(7) Uani 1.000000 . . .
H13 H 0.3022(3) 1.05390(15) -0.57102(16) 0.0751(8) Uiso 1.000000 R . .
C14 C 0.1924(3) 0.94606(14) -0.54528(14) 0.0568(6) Uani 1.000000 . . .
C15 C 0.1144(3) 0.87451(14) -0.48503(14) 0.0594(6) Uani 1.000000 . . .
C16 C 0.0588(3) 0.81571(14) -0.50233(15) 0.0598(6) Uani 1.000000 . . .
C17 C 0.0775(3) 0.82952(15) -0.57764(15) 0.0611(6) Uani 1.000000 . . .
H17 H 0.0402(3) 0.79085(15) -0.58889(15) 0.0733(8) Uiso 1.000000 R . .
C18 C 0.1524(3) 0.90144(15) -0.63766(14) 0.0586(6) Uani 1.000000 . . .
C19 C 0.2086(3) 0.95834(15) -0.62123(15) 0.0608(6) Uani 1.000000 . . .
H19 H 0.2586(3) 1.00601(15) -0.66159(15) 0.0730(8) Uiso 1.000000 R . .
C20 C -0.0508(4) 0.68204(16) -0.44925(18) 0.0863(9) Uani 1.000000 . . .
H20a H -0.143(2) 0.6946(5) -0.4813(10) 0.1294(14) Uiso 1.000000 GR . .
H20b H 0.0565(8) 0.6689(8) -0.4737(11) 0.1294(14) Uiso 1.000000 GR . .
H20c H -0.091(3) 0.6378(4) -0.3997(2) 0.1294(14) Uiso 1.000000 GR . .
C21 C 0.1521(3) 0.89323(15) -0.81386(14) 0.0606(6) Uani 1.000000 . . .
C22 C 0.1982(4) 0.96963(16) -0.87125(17) 0.0809(8) Uani 1.000000 . . .
H22 H 0.2189(4) 1.00940(16) -0.85857(17) 0.0971(10) Uiso 1.000000 R . .
C23 C 0.2129(5) 0.98569(18) -0.94801(17) 0.0986(11) Uani 1.000000 . . .
H23 H 0.2416(5) 1.03703(18) -0.98710(17) 0.1184(13) Uiso 1.000000 R . .
C24 C 0.1858(4) 0.92733(18) -0.96725(17) 0.0863(9) Uani 1.000000 . . .
H24 H 0.1974(4) 0.93867(18) -1.01898(17) 0.1036(11) Uiso 1.000000 R . .
C25 C 0.1415(4) 0.85205(18) -0.90956(17) 0.0775(8) Uani 1.000000 . . .
H25 H 0.1234(4) 0.81206(18) -0.92228(17) 0.0930(9) Uiso 1.000000 R . .
C26 C 0.1237(4) 0.83502(16) -0.83329(16) 0.0689(7) Uani 1.000000 . . .
H26 H 0.0922(4) 0.78377(16) -0.79456(16) 0.0827(8) Uiso 1.000000 R . .
O1A O 0.0102(3) 0.23531(10) 0.09479(10) 0.0830(6) Uani 1.000000 . . .
O2A O 0.1309(3) 0.19362(11) 0.01010(11) 0.0858(6) Uani 1.000000 . . .
O3A O 0.1162(2) 0.37722(10) -0.26908(9) 0.0675(5) Uani 1.000000 . . .
O4A O 0.0674(3) 0.50475(11) -0.30566(11) 0.0949(7) Uani 1.000000 . . .
O5A O -0.4996(8) 0.7577(3) -0.0773(3) 0.0871(14) Uani 0.715(9) D U 1
O6A O -0.3416(17) 0.6485(7) -0.1079(5) 0.093(3) Uani 0.715(9) D U 1
H6A H -0.293(9) 0.6107(15) -0.1111(5) 0.140(4) Uiso 0.715(9) GR . 1
N1A N -0.2007(3) 0.51134(12) -0.05957(13) 0.0660(6) Uani 1.000000 . . .
N2A N -0.5348(7) 0.5745(4) 0.2006(3) 0.0662(14) Uani 0.715(9) . U 1
N3A N -0.5992(4) 0.6269(2) 0.2159(2) 0.0637(13) Uani 0.715(9) . U 1
C1A C 0.0601(3) 0.34127(14) -0.11379(14) 0.0591(6) Uani 1.000000 . . .
H1A H 0.1176(3) 0.30439(14) -0.12715(14) 0.0709(8) Uiso 1.000000 R . .
C2A C 0.0207(3) 0.41464(14) -0.17147(14) 0.0584(6) Uani 1.000000 . . .
C3A C -0.0637(3) 0.46912(14) -0.15079(15) 0.0617(6) Uani 1.000000 . . .
H3A H -0.0882(3) 0.51857(14) -0.18934(15) 0.0740(8) Uiso 1.000000 R . .
C4A C -0.1122(3) 0.45145(14) -0.07389(15) 0.0599(6) Uani 1.000000 . . .
C5A C -0.0716(3) 0.37796(15) -0.01668(15) 0.0626(7) Uani 1.000000 . . .
H5A H -0.1022(3) 0.36569(15) 0.03523(15) 0.0751(8) Uiso 1.000000 R . .
C6A C 0.0139(3) 0.32292(14) -0.03631(14) 0.0592(6) Uani 1.000000 . . .
C7A C 0.0713(4) 0.43765(16) -0.25531(15) 0.0650(7) Uani 1.000000 . . .
C8A C 0.1677(4) 0.39577(16) -0.34974(14) 0.0734(8) Uani 1.000000 . . .
H8Aa H 0.2768(4) 0.42898(16) -0.37164(14) 0.0881(9) Uiso 1.000000 R . .
H8Ab H 0.0730(4) 0.42428(16) -0.37905(14) 0.0881(9) Uiso 1.000000 R . .
C9A C 0.1983(4) 0.32094(17) -0.35437(16) 0.0817(8) Uani 1.000000 . . .
H9Aa H 0.246(3) 0.33267(17) -0.4068(3) 0.1226(13) Uiso 1.000000 GR . .
H9Ab H 0.283(2) 0.2904(6) -0.3209(9) 0.1226(13) Uiso 1.000000 GR . .
H9Ac H 0.0864(6) 0.2912(6) -0.3385(12) 0.1226(13) Uiso 1.000000 GR . .
C10A C 0.0597(4) 0.24385(16) 0.02343(15) 0.0659(7) Uani 1.000000 . . .
C11A C 0.0492(5) 0.15978(17) 0.15885(16) 0.0928(10) Uani 1.000000 . . .
H11a H 0.1760(5) 0.14895(17) 0.15173(16) 0.1114(12) Uiso 1.000000 R . .
H11b H -0.0207(5) 0.11694(17) 0.16134(16) 0.1114(12) Uiso 1.000000 R . .
C12A C 0.0005(8) 0.1670(2) 0.2299(2) 0.1511(19) Uani 1.000000 . . .
H12a H 0.071(4) 0.2096(16) 0.2267(10) 0.227(3) Uiso 1.000000 GR . .
H12b H -0.1252(13) 0.178(2) 0.2362(12) 0.227(3) Uiso 1.000000 GR . .
H12c H 0.024(5) 0.1185(9) 0.2735(3) 0.227(3) Uiso 1.000000 GR . .
C13A C -0.2641(3) 0.50074(16) 0.00860(17) 0.0681(7) Uani 1.000000 D . .
H13A H -0.2502(3) 0.45130(16) 0.04966(17) 0.0818(9) Uiso 0.715(9) R . 1
H13b H -0.2521(3) 0.45331(16) 0.05244(17) 0.0818(9) Uiso 0.285(9) R . 2
C14A C -0.3536(16) 0.5576(5) 0.0270(5) 0.062(2) Uani 0.715(9) D U 1
C15A C -0.3892(13) 0.6302(5) -0.0331(4) 0.066(2) Uani 0.715(9) D U 1
C16A C -0.4742(8) 0.6888(3) -0.0147(3) 0.0670(16) Uani 0.715(9) D U 1
C17A C -0.5219(6) 0.6713(4) 0.0616(3) 0.0622(14) Uani 0.715(9) D U 1
H17A H -0.5764(6) 0.7092(4) 0.0741(3) 0.0747(16) Uiso 0.715(9) R . 1
C18A C -0.4897(6) 0.5979(3) 0.1199(3) 0.0592(14) Uani 0.715(9) . U 1
C19A C -0.4068(11) 0.5425(4) 0.1028(4) 0.0650(16) Uani 0.715(9) D U 1
H19A H -0.3854(11) 0.4934(4) 0.1428(4) 0.0781(19) Uiso 0.715(9) R . 1
C20A C -0.6395(8) 0.6019(4) 0.2979(3) 0.0627(16) Uani 0.715(9) . U 1
C21A C -0.6725(7) 0.6609(3) 0.3198(4) 0.0671(15) Uani 0.715(9) D U 1
H21A H -0.6736(7) 0.7134(3) 0.2822(4) 0.0805(18) Uiso 0.715(9) R . 1
C22A C -0.7037(11) 0.6416(4) 0.3972(4) 0.078(2) Uani 0.715(9) D U 1
H22A H -0.7206(11) 0.6815(4) 0.4117(4) 0.094(2) Uiso 0.715(9) R . 1
C23A C -0.7100(15) 0.5643(4) 0.4530(4) 0.081(2) Uani 0.715(9) D U 1
H23A H -0.7460(15) 0.5515(4) 0.5048(4) 0.098(3) Uiso 0.715(9) R . 1
C24A C -0.665(3) 0.5069(7) 0.4334(7) 0.096(3) Uani 0.715(9) D U 1
H24A H -0.646(3) 0.4562(7) 0.4712(7) 0.115(4) Uiso 0.715(9) R . 1
C25A C -0.6453(13) 0.5243(4) 0.3545(4) 0.083(2) Uani 0.715(9) D U 1
H25A H -0.6367(13) 0.4835(4) 0.3411(4) 0.100(2) Uiso 0.715(9) R . 1
C26A C -0.5705(11) 0.8206(4) -0.0634(4) 0.095(2) Uani 0.715(9) D U 1
H26a H -0.561(5) 0.8686(6) -0.1115(5) 0.142(3) Uiso 0.715(9) GR . 1
H26b H -0.6947(16) 0.8087(11) -0.040(2) 0.142(3) Uiso 0.715(9) GR . 1
H26c H -0.504(3) 0.8272(15) -0.0289(18) 0.142(3) Uiso 0.715(9) GR . 1
O6B O -0.335(4) 0.6568(16) -0.1216(15) 0.076(4) Uani 0.285(9) D U 2
H6B H -0.259(16) 0.625(6) -0.1222(19) 0.114(7) Uiso 0.285(9) GR . 2
N2B N -0.5585(12) 0.6320(7) 0.1663(8) 0.073(3) Uani 0.285(9) . U 2
N3B N -0.555(2) 0.5669(10) 0.2273(9) 0.079(4) Uani 0.285(9) . U 2
C14B C -0.360(4) 0.5697(14) 0.0141(15) 0.059(4) Uani 0.285(9) D U 2
C15B C -0.385(3) 0.6448(12) -0.0495(14) 0.064(4) Uani 0.285(9) D U 2
C16B C -0.468(2) 0.7061(11) -0.0417(10) 0.071(4) Uani 0.285(9) D U 2
C17B C -0.5165(19) 0.6989(10) 0.0313(10) 0.069(3) Uani 0.285(9) D U 2
H17B H -0.5594(19) 0.7428(10) 0.0365(10) 0.083(4) Uiso 0.285(9) R . 2
C18B C -0.504(2) 0.6290(11) 0.0967(11) 0.069(4) Uani 0.285(9) . U 2
C19B C -0.423(3) 0.5656(12) 0.0869(12) 0.076(5) Uani 0.285(9) D U 2
H19B H -0.411(3) 0.5185(12) 0.1310(12) 0.091(6) Uiso 0.285(9) R . 2
C20B C -0.611(2) 0.5718(10) 0.2994(8) 0.068(4) Uani 0.285(9) . U 2
C21B C -0.613(4) 0.5025(12) 0.3658(9) 0.087(5) Uani 0.285(9) D U 2
H21B H -0.559(4) 0.4571(12) 0.3672(9) 0.104(6) Uiso 0.285(9) R . 2
C22B C -0.701(7) 0.5055(18) 0.4299(17) 0.098(8) Uani 0.285(9) D U 2
H22B H -0.764(7) 0.4609(18) 0.4700(17) 0.117(10) Uiso 0.285(9) R . 2
C23B C -0.697(4) 0.5778(13) 0.4358(13) 0.094(6) Uani 0.285(9) D U 2
H23B H -0.692(4) 0.5770(13) 0.4828(13) 0.113(7) Uiso 0.285(9) R . 2
C24B C -0.701(3) 0.6437(10) 0.3733(12) 0.082(5) Uani 0.285(9) D U 2
H24B H -0.736(3) 0.6906(10) 0.3742(12) 0.099(6) Uiso 0.285(9) R . 2
C25B C -0.651(2) 0.6395(11) 0.3043(10) 0.080(5) Uani 0.285(9) D U 2
H25B H -0.644(2) 0.6865(11) 0.2582(10) 0.096(6) Uiso 0.285(9) R . 2
O5B O -0.481(2) 0.7727(8) -0.1086(8) 0.096(4) Uani 0.285(9) D U 2
C26B C -0.562(3) 0.8405(10) -0.1034(11) 0.104(6) Uani 0.285(9) D U 2
H26d H -0.594(13) 0.877(3) -0.153(2) 0.157(8) Uiso 0.285(9) GR . 2
H26e H -0.668(8) 0.8234(13) -0.065(4) 0.157(8) Uiso 0.285(9) GR . 2
H26f H -0.478(6) 0.866(4) -0.089(6) 0.157(8) Uiso 0.285(9) GR . 2


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
O1 C7 1.326(3) . ?
O1 C8 1.460(3) . ?
O2 C7 1.206(3) . ?
O3 C10 1.323(3) . ?
O3 C11 1.458(3) . ?
O4 C10 1.190(3) . ?
O5 C16 1.363(3) . ?
O5 C20 1.423(3) . ?
O6 H6 0.8200 . ?
O6 C15 1.334(3) . ?
N1 C4 1.419(3) . ?
N1 C13 1.273(3) . ?
N2 N3 1.241(3) . ?
N2 C18 1.434(3) . ?
N3 C21 1.439(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(3) . ?
C1 C6 1.386(3) . ?
C2 C3 1.383(3) . ?
C2 C7 1.489(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 C5 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 C10 1.490(3) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.475(4) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C11 H11c 0.9700 . ?
C11 H11d 0.9700 . ?
C11 C12 1.405(5) . ?
C12 H12d 0.9600 . ?
C12 H12e 0.9600 . ?
C12 H12f 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.440(3) . ?
C14 C15 1.401(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.414(3) . ?
C16 C17 1.368(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(3) . ?
C18 C19 1.371(3) . ?
C19 H19 0.9300 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 C22 1.383(4) . ?
C21 C26 1.369(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(4) . ?
C26 H26 0.9300 . ?
O1A C10A 1.333(3) . ?
O1A C11A 1.465(3) . ?
O2A C10A 1.194(3) . ?
O3A C7A 1.324(3) . ?
O3A C8A 1.450(3) . ?
O4A C7A 1.205(3) . ?
O5A C16A 1.354(6) . ?
O5A C26A 1.419(6) . ?
O6A H6A 0.8200 . ?
O6A C15A 1.340(9) . ?
N1A C4A 1.418(3) . ?
N1A C13A 1.278(3) . ?
N2A N3A 1.235(8) . ?
N2A C18A 1.425(7) . ?
N3A C20A 1.440(7) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.390(3) . ?
C1A C6A 1.388(3) . ?
C2A C3A 1.383(3) . ?
C2A C7A 1.489(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.382(3) . ?
C4A C5A 1.391(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.384(3) . ?
C6A C10A 1.488(4) . ?
C8A H8Aa 0.9700 . ?
C8A H8Ab 0.9700 . ?
C8A C9A 1.481(4) . ?
C9A H9Aa 0.9600 . ?
C9A H9Ab 0.9600 . ?
C9A H9Ac 0.9600 . ?
C11A H11a 0.9700 . ?
C11A H11b 0.9700 . ?
C11A C12A 1.462(4) . ?
C12A H12a 0.9600 . ?
C12A H12b 0.9600 . ?
C12A H12c 0.9600 . ?
C13A H13A 0.9300 . ?
C13A H13b 0.9300 . ?
C13A C14A 1.414(9) . ?
C13A C14B 1.52(2) . ?
C14A C15A 1.392(8) . ?
C14A C19A 1.378(9) . ?
C15A C16A 1.427(9) . ?
C16A C17A 1.373(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.380(6) . ?
C18A C19A 1.356(8) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.385(7) . ?
C20A C25A 1.376(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.378(8) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.367(8) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.338(12) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.416(12) . ?
C25A H25A 0.9300 . ?
C26A H26a 0.9600 . ?
C26A H26b 0.9600 . ?
C26A H26c 0.9600 . ?
O6B H6B 0.8200 . ?
O6B C15B 1.33(2) . ?
N2B N3B 1.27(2) . ?
N2B C18B 1.40(2) . ?
N3B C20B 1.46(2) . ?
C14B C15B 1.43(2) . ?
C14B C19B 1.41(2) . ?
C15B C16B 1.36(2) . ?
C16B C17B 1.372(19) . ?
C16B O5B 1.354(17) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.371(19) . ?
C18B C19B 1.41(3) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.36(2) . ?
C20B C25B 1.36(2) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.36(3) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.44(3) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.29(2) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.39(2) . ?
C25B H25B 0.9300 . ?
O5B C26B 1.449(17) . ?
C26B H26d 0.9600 . ?
C26B H26e 0.9600 . ?
C26B H26f 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
C8 O1 C7 116.07(19) . . ?
C11 O3 C10 117.3(2) . . ?
C20 O5 C16 118.2(2) . . ?
C15 O6 H6 109.5 . . ?
C13 N1 C4 123.2(2) . . ?
C18 N2 N3 114.2(2) . . ?
C21 N3 N2 112.8(2) . . ?
C2 C1 H1 120.10(14) . . ?
C6 C1 H1 120.10(14) . . ?
C6 C1 C2 119.8(2) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 122.8(2) . . ?
C7 C2 C3 117.6(2) . . ?
H3 C3 C2 119.40(15) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.40(14) . . ?
C3 C4 N1 116.3(2) . . ?
C5 C4 N1 124.8(2) . . ?
C5 C4 C3 118.9(2) . . ?
H5 C5 C4 119.98(14) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 119.98(14) . . ?
C5 C6 C1 120.4(2) . . ?
C10 C6 C1 118.4(2) . . ?
C10 C6 C5 121.2(2) . . ?
O2 C7 O1 123.0(2) . . ?
C2 C7 O1 113.5(2) . . ?
C2 C7 O2 123.5(2) . . ?
H8a C8 O1 110.02(13) . . ?
H8b C8 O1 110.02(13) . . ?
H8b C8 H8a 108.4 . . ?
C9 C8 O1 108.4(2) . . ?
C9 C8 H8a 110.02(16) . . ?
C9 C8 H8b 110.02(16) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
O4 C10 O3 123.6(2) . . ?
C6 C10 O3 112.2(2) . . ?
C6 C10 O4 124.1(2) . . ?
H11c C11 O3 109.81(18) . . ?
H11d C11 O3 109.81(18) . . ?
H11d C11 H11c 108.3 . . ?
C12 C11 O3 109.3(3) . . ?
C12 C11 H11c 109.8(3) . . ?
C12 C11 H11d 109.8(3) . . ?
H12d C12 C11 109.5 . . ?
H12e C12 C11 109.5 . . ?
H12e C12 H12d 109.5 . . ?
H12f C12 C11 109.5 . . ?
H12f C12 H12d 109.5 . . ?
H12f C12 H12e 109.5 . . ?
H13 C13 N1 118.80(15) . . ?
C14 C13 N1 122.4(2) . . ?
C14 C13 H13 118.80(15) . . ?
C15 C14 C13 121.0(2) . . ?
C19 C14 C13 120.1(2) . . ?
C19 C14 C15 118.9(2) . . ?
C14 C15 O6 122.2(2) . . ?
C16 C15 O6 118.3(2) . . ?
C16 C15 C14 119.6(2) . . ?
C15 C16 O5 114.1(2) . . ?
C17 C16 O5 125.8(2) . . ?
C17 C16 C15 120.0(2) . . ?
H17 C17 C16 119.88(14) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.88(14) . . ?
C17 C18 N2 125.0(2) . . ?
C19 C18 N2 115.0(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C14 121.2(2) . . ?
H19 C19 C14 119.40(14) . . ?
H19 C19 C18 119.40(15) . . ?
H20a C20 O5 109.5 . . ?
H20b C20 O5 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 O5 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C22 C21 N3 123.8(2) . . ?
C26 C21 N3 116.1(2) . . ?
C26 C21 C22 120.1(2) . . ?
H22 C22 C21 120.68(16) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.68(17) . . ?
H23 C23 C22 119.44(17) . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.44(18) . . ?
H24 C24 C23 120.37(18) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.37(18) . . ?
H25 C25 C24 119.67(18) . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.67(16) . . ?
C25 C26 C21 120.2(3) . . ?
H26 C26 C21 119.90(15) . . ?
H26 C26 C25 119.90(16) . . ?
C11A O1A C10A 116.6(2) . . ?
C8A O3A C7A 116.35(19) . . ?
C26A O5A C16A 117.2(4) . . ?
C15A O6A H6A 109.5 . . ?
C13A N1A C4A 122.7(2) . . ?
C18A N2A N3A 114.8(5) . . ?
C20A N3A N2A 113.4(5) . . ?
C2A C1A H1A 119.92(14) . . ?
C6A C1A H1A 119.92(14) . . ?
C6A C1A C2A 120.2(2) . . ?
C3A C2A C1A 119.3(2) . . ?
C7A C2A C1A 122.1(2) . . ?
C7A C2A C3A 118.6(2) . . ?
H3A C3A C2A 119.39(14) . . ?
C4A C3A C2A 121.2(2) . . ?
C4A C3A H3A 119.39(15) . . ?
C3A C4A N1A 116.3(2) . . ?
C5A C4A N1A 124.7(2) . . ?
C5A C4A C3A 119.0(2) . . ?
H5A C5A C4A 119.71(15) . . ?
C6A C5A C4A 120.6(2) . . ?
C6A C5A H5A 119.71(14) . . ?
C5A C6A C1A 119.7(2) . . ?
C10A C6A C1A 118.3(2) . . ?
C10A C6A C5A 121.9(2) . . ?
O4A C7A O3A 123.5(2) . . ?
C2A C7A O3A 113.6(2) . . ?
C2A C7A O4A 122.9(2) . . ?
H8Aa C8A O3A 109.93(13) . . ?
H8Ab C8A O3A 109.93(13) . . ?
H8Ab C8A H8Aa 108.3 . . ?
C9A C8A O3A 108.8(2) . . ?
C9A C8A H8Aa 109.93(17) . . ?
C9A C8A H8Ab 109.93(16) . . ?
H9Aa C9A C8A 109.5 . . ?
H9Ab C9A C8A 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C8A 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
O2A C10A O1A 123.5(2) . . ?
C6A C10A O1A 111.5(2) . . ?
C6A C10A O2A 125.0(2) . . ?
H11a C11A O1A 110.36(17) . . ?
H11b C11A O1A 110.36(16) . . ?
H11b C11A H11a 108.6 . . ?
C12A C11A O1A 106.8(3) . . ?
C12A C11A H11a 110.4(3) . . ?
C12A C11A H11b 110.4(2) . . ?
H12a C12A C11A 109.5 . . ?
H12b C12A C11A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C11A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?
H13A C13A N1A 117.16(15) . . ?
H13b C13A N1A 121.83(15) . . ?
H13b C13A H13A 4.9 . . ?
C14A C13A N1A 125.7(4) . . ?
C14A C13A H13A 117.2(4) . . ?
C14A C13A H13b 112.5(4) . . ?
C14B C13A N1A 116.3(10) . . ?
C14B C13A H13A 126.5(10) . . ?
C14B C13A H13b 121.8(10) . . ?
C14B C13A C14A 9.5(12) . . ?
C15A C14A C13A 118.8(7) . . ?
C19A C14A C13A 121.5(6) . . ?
C19A C14A C15A 119.7(7) . . ?
C14A C15A O6A 122.6(7) . . ?
C16A C15A O6A 118.4(6) . . ?
C16A C15A C14A 119.0(6) . . ?
C15A C16A O5A 114.3(5) . . ?
C17A C16A O5A 126.6(5) . . ?
C17A C16A C15A 119.1(5) . . ?
H17A C17A C16A 119.7(3) . . ?
C18A C17A C16A 120.5(5) . . ?
C18A C17A H17A 119.7(3) . . ?
C17A C18A N2A 124.4(4) . . ?
C19A C18A N2A 115.0(4) . . ?
C19A C18A C17A 120.6(4) . . ?
C18A C19A C14A 121.1(5) . . ?
H19A C19A C14A 119.5(4) . . ?
H19A C19A C18A 119.5(3) . . ?
C21A C20A N3A 116.7(5) . . ?
C25A C20A N3A 124.4(6) . . ?
C25A C20A C21A 118.9(5) . . ?
H21A C21A C20A 120.1(3) . . ?
C22A C21A C20A 119.9(5) . . ?
C22A C21A H21A 120.1(4) . . ?
H22A C22A C21A 119.7(4) . . ?
C23A C22A C21A 120.7(6) . . ?
C23A C22A H22A 119.7(4) . . ?
H23A C23A C22A 119.8(4) . . ?
C24A C23A C22A 120.3(8) . . ?
C24A C23A H23A 119.8(6) . . ?
H24A C24A C23A 120.3(6) . . ?
C25A C24A C23A 119.4(10) . . ?
C25A C24A H24A 120.3(6) . . ?
C24A C25A C20A 119.6(7) . . ?
H25A C25A C20A 120.2(4) . . ?
H25A C25A C24A 120.2(5) . . ?
H26a C26A O5A 109.5 . . ?
H26b C26A O5A 109.5 . . ?
H26b C26A H26a 109.5 . . ?
H26c C26A O5A 109.5 . . ?
H26c C26A H26a 109.5 . . ?
H26c C26A H26b 109.5 . . ?
C15B O6B H6B 109.5 . . ?
C18B N2B N3B 115.4(15) . . ?
C20B N3B N2B 114.2(16) . . ?
C15B C14B C13A 126.1(18) . . ?
C19B C14B C13A 120.4(17) . . ?
C19B C14B C15B 113.3(18) . . ?
C14B C15B O6B 120.0(19) . . ?
C16B C15B O6B 115.7(16) . . ?
C16B C15B C14B 124.1(19) . . ?
C17B C16B C15B 118.8(17) . . ?
O5B C16B C15B 115.9(14) . . ?
O5B C16B C17B 125.1(15) . . ?
H17B C17B C16B 119.0(10) . . ?
C18B C17B C16B 122.0(17) . . ?
C18B C17B H17B 119.0(11) . . ?
C17B C18B N2B 114.6(16) . . ?
C19B C18B N2B 127.4(16) . . ?
C19B C18B C17B 117.7(16) . . ?
C18B C19B C14B 123.7(15) . . ?
H19B C19B C14B 118.2(11) . . ?
H19B C19B C18B 118.2(10) . . ?
C21B C20B N3B 115.6(14) . . ?
C25B C20B N3B 125.4(14) . . ?
C25B C20B C21B 119.0(14) . . ?
H21B C21B C20B 123.1(10) . . ?
C22B C21B C20B 114(2) . . ?
C22B C21B H21B 123.1(16) . . ?
H22B C22B C21B 120.0(17) . . ?
C23B C22B C21B 120(3) . . ?
C23B C22B H22B 120.0(17) . . ?
H23B C23B C22B 121.2(16) . . ?
C24B C23B C22B 118(2) . . ?
C24B C23B H23B 121.2(14) . . ?
H24B C24B C23B 122.4(14) . . ?
C25B C24B C23B 115.2(17) . . ?
C25B C24B H24B 122.4(11) . . ?
C24B C25B C20B 124.9(14) . . ?
H25B C25B C20B 117.5(9) . . ?
H25B C25B C24B 117.5(11) . . ?
C26B O5B C16B 118.0(13) . . ?
H26d C26B O5B 109.5 . . ?
H26e C26B O5B 109.5 . . ?
H26e C26B H26d 109.5 . . ?
H26f C26B O5B 109.5 . . ?
H26f C26B H26d 109.5 . . ?
H26f C26B H26e 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
O1 C7 C2 C1 7.8(3) . . . . ?
O1 C7 C2 C3 -172.8(2) . . . . ?
O2 C7 C2 C1 -172.1(3) . . . . ?
O2 C7 C2 C3 7.3(3) . . . . ?
O3 C10 C6 C1 170.5(2) . . . . ?
O3 C10 C6 C5 -9.8(3) . . . . ?
O4 C10 C6 C1 -9.5(3) . . . . ?
O4 C10 C6 C5 170.2(3) . . . . ?
O5 C16 C15 O6 -0.6(2) . . . . ?
O5 C16 C15 C14 179.4(2) . . . . ?
O5 C16 C17 C18 179.4(2) . . . . ?
O6 C15 C14 C13 1.7(3) . . . . ?
O6 C15 C14 C19 -178.2(2) . . . . ?
O6 C15 C16 C17 178.5(2) . . . . ?
N1 C4 C3 C2 -179.0(2) . . . . ?
N1 C4 C5 C6 179.6(2) . . . . ?
N1 C13 C14 C15 2.2(3) . . . . ?
N1 C13 C14 C19 -177.9(2) . . . . ?
N2 N3 C21 C22 -8.2(3) . . . . ?
N2 N3 C21 C26 172.6(2) . . . . ?
N2 C18 C17 C16 -178.9(2) . . . . ?
N2 C18 C19 C14 179.3(2) . . . . ?
N3 C21 C22 C23 -178.6(3) . . . . ?
N3 C21 C26 C25 179.6(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C6 C5 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C10 179.2(2) . . . . ?
C13 C14 C15 C16 -178.3(2) . . . . ?
C13 C14 C19 C18 179.1(2) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C14 C19 C18 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C21 C26 C25 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
O1A C10A C6A C1A 178.9(2) . . . . ?
O1A C10A C6A C5A -0.8(3) . . . . ?
O2A C10A C6A C1A -1.5(3) . . . . ?
O2A C10A C6A C5A 178.9(3) . . . . ?
O3A C7A C2A C1A 15.1(3) . . . . ?
O3A C7A C2A C3A -166.8(2) . . . . ?
O4A C7A C2A C1A -166.6(3) . . . . ?
O4A C7A C2A C3A 11.5(3) . . . . ?
O5A C16A C15A O6A 0.9(8) . . . . ?
O5A C16A C15A C14A 178.7(7) . . . . ?
O5A C16A C17A C18A 179.3(5) . . . . ?
O6A C15A C14A C13A -0.2(10) . . . . ?
O6A C15A C14A C19A -179.8(10) . . . . ?
O6A C15A C16A C17A -179.2(7) . . . . ?
N1A C4A C3A C2A -179.0(2) . . . . ?
N1A C4A C5A C6A 179.5(2) . . . . ?
N1A C13A C14A C15A 4.9(6) . . . . ?
N1A C13A C14A C19A -175.6(7) . . . . ?
N1A C13A C14B C15B -0.3(13) . . . . ?
N1A C13A C14B C19B -175.5(16) . . . . ?
N2A N3A C20A C21A 165.6(4) . . . . ?
N2A N3A C20A C25A -13.8(6) . . . . ?
N2A C18A C17A C16A -179.9(5) . . . . ?
N2A C18A C19A C14A -179.2(7) . . . . ?
N3A C20A C21A C22A -177.0(5) . . . . ?
N3A C20A C25A C24A 172.3(11) . . . . ?
C1A C2A C3A C4A -1.1(3) . . . . ?
C1A C6A C5A C4A 0.2(3) . . . . ?
C2A C3A C4A C5A 1.3(3) . . . . ?
C3A C4A C5A C6A -0.8(3) . . . . ?
C4A C5A C6A C10A 179.9(2) . . . . ?
C13A C14A C15A C16A -178.0(7) . . . . ?
C13A C14A C19A C18A 178.8(7) . . . . ?
C13A C14B C15B O6B 6(3) . . . . ?
C13A C14B C15B C16B -178.1(19) . . . . ?
C13A C14B C19B C18B 176.0(17) . . . . ?
C14A C15A C16A C17A -1.4(9) . . . . ?
C14A C19A C18A C17A -0.4(10) . . . . ?
C15A C16A C17A C18A -0.6(7) . . . . ?
C16A C17A C18A C19A 1.5(7) . . . . ?
C20A C21A C22A C23A -2.8(7) . . . . ?
C20A C25A C24A C23A 12.3(11) . . . . ?
C21A C22A C23A C24A 8.1(12) . . . . ?
C22A C23A C24A C25A -12.7(11) . . . . ?
O6B C15B C14B C19B -179(2) . . . . ?
O6B C15B C16B C17B -177.5(17) . . . . ?
O6B C15B C16B O5B -3(2) . . . . ?
N2B N3B C20B C21B 178.3(17) . . . . ?
N2B N3B C20B C25B -4.7(19) . . . . ?
N2B C18B C17B C16B 179.9(12) . . . . ?
N2B C18B C19B C14B -175(2) . . . . ?
N3B C20B C21B C22B -166(3) . . . . ?
N3B C20B C25B C24B -179.2(19) . . . . ?
C14B C15B C16B C17B 6(3) . . . . ?
C14B C15B C16B O5B -179(2) . . . . ?
C14B C19B C18B C17B -2(3) . . . . ?
C15B C16B C17B C18B -8(2) . . . . ?
C15B C16B O5B C26B -177.7(19) . . . . ?
C16B C17B C18B C19B 5.5(18) . . . . ?
C20B C21B C22B C23B -33(3) . . . . ?
C20B C25B C24B C23B 4(2) . . . . ?
C21B C22B C23B C24B 37(5) . . . . ?
C22B C23B C24B C25B -20(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O5A C15A 1 12
O5A C16A 1 1
O5A C17A 1 13
O5A C26A 1 14
O6A C14A 1 15
O6A C15A 1 2
O6A C16A 1 16
C13A C14A 1 3
C13A C15A 1 17
C13A C19A 1 18
C13A C14B 1 3
C13A C15B 1 17
C13A C19B 1 18
C14A C15A 1 4
C14A C16A 1 19
C14A C19A 1 5
C15A C16A 1 6
C15A C17A 1 20
C15A C19A 1 21
C16A C17A 1 7
C16A C26A 1 22
C17A C19A 1 23
C21A C22A 1 8
C21A C23A 1 24
C21A C25A 1 25
C22A C23A 1 9
C22A C24A 1 26
C23A C24A 1 10
C23A C25A 1 27
C24A C25A 1 11
O6B C14B 1 15
O6B C15B 1 2
O6B C16B 1 16
C14B C15B 1 4
C14B C16B 1 19
C14B C19B 1 5
C15B C16B 1 6
C15B C17B 1 20
C15B C19B 1 21
C16B C17B 1 7
C16B C26B 1 22
C17B C19B 1 23
C21B C22B 1 8
C21B C23B 1 24
C21B C25B 1 25
C22B C23B 1 9
C22B C24B 1 26
C23B C24B 1 10
C23B C25B 1 27
C24B C25B 1 11
O5B C15B 1 12
O5B C16B 1 1
O5B C17B 1 13
O5B C26B 1 14

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3542 0.0002 0.0002
2 0.0200 1.3325 0.0075 0.0075
3 0.0200 1.4646 0.0509 0.0509
4 0.0200 1.4107 0.0186 0.0186
5 0.0200 1.3926 0.0150 0.0150
6 0.0200 1.3956 0.0310 0.0310
7 0.0200 1.3725 0.0001 0.0001
8 0.0200 1.3684 0.0092 0.0092
9 0.0200 1.4043 0.0370 0.0370
10 0.0200 1.3149 0.0231 0.0231
11 0.0200 1.4047 0.0117 0.0117
12 0.0400 2.3205 0.0164 0.0164
13 0.0400 2.4276 0.0078 0.0078
14 0.0400 1.4341 0.0153 0.0153
15 0.0400 2.3913 0.0051 0.0051
16 0.0400 2.3273 0.0495 0.0495
17 0.0400 2.5203 0.1050 0.1050
18 0.0400 2.4862 0.0510 0.0510
19 0.0400 2.4484 0.0200 0.0200
20 0.0400 2.3845 0.0289 0.0289
21 0.0400 2.3827 0.0124 0.0124
22 0.0400 2.3856 0.0181 0.0181
23 0.0400 2.3789 0.0029 0.0029
24 0.0400 2.4059 0.0207 0.0207
25 0.0400 2.3612 0.0166 0.0166
26 0.0400 2.3430 0.0035 0.0035
27 0.0400 2.3230 0.0552 0.0552

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
O5A C15A 0.004000 -0.003243 -0.009232 -0.006960
O5A C16A 0.004000 -0.001518 0.000710 0.001158
O5A C17A 0.004000 -0.004179 -0.000393 0.001455
O5A C26A 0.004000 -0.008910 0.004462 -0.001908
O6A C14A 0.004000 -0.000549 0.000356 0.004976
O6A C15A 0.004000 -0.004223 0.001914 0.009907
O6A C16A 0.004000 -0.000964 -0.002330 0.005860
N2A N3A 0.004000 -0.000223 0.003372 0.003747
N2A C17A 0.004000 0.002157 0.000324 0.001296
N2A C18A 0.004000 -0.000322 0.001970 0.004365
N2A C19A 0.004000 -0.001337 0.002186 -0.002322
N2A C20A 0.004000 0.002001 -0.004169 -0.001918
N3A C18A 0.004000 -0.000806 -0.001875 0.003693
N3A C20A 0.004000 0.000712 -0.005404 0.002045
N3A C21A 0.004000 -0.002879 -0.002679 -0.002275
N3A C25A 0.004000 0.003550 -0.007309 -0.001842
C14A C15A 0.004000 0.000561 0.000674 -0.004199
C14A C16A 0.004000 -0.004851 0.005238 0.004525
C14A C18A 0.004000 -0.003156 -0.004011 0.004545
C14A C19A 0.004000 0.000375 -0.001338 -0.002292
C15A C16A 0.004000 -0.008622 0.003379 -0.001324
C15A C17A 0.004000 -0.005874 -0.005086 -0.001056
C15A C19A 0.004000 0.007598 -0.001611 0.000147
C16A C17A 0.004000 -0.004912 -0.002179 0.002010
C16A C18A 0.004000 -0.001149 -0.000048 0.000910
C16A C26A 0.004000 -0.008641 0.005179 0.002177
C17A C18A 0.004000 -0.000224 0.001804 0.002324
C17A C19A 0.004000 -0.004010 0.001157 -0.003549
C18A C19A 0.004000 -0.001325 0.002478 -0.005367
C20A C21A 0.004000 -0.005346 0.002842 0.007203
C20A C22A 0.004000 0.005780 -0.001788 -0.005379
C20A C24A 0.004000 -0.002147 -0.004194 -0.003418
C20A C25A 0.004000 0.005920 -0.006045 0.003469
C21A C22A 0.004000 0.001188 0.000509 -0.000526
C21A C23A 0.004000 -0.009486 0.004315 0.009446
C21A C25A 0.004000 -0.005108 -0.000857 -0.000411
C22A C23A 0.004000 -0.005130 0.008865 0.008907
C22A C24A 0.004000 -0.001088 0.009142 -0.002793
C23A C24A 0.004000 0.002807 0.005473 -0.003662
C23A C25A 0.004000 0.017135 0.016398 0.001828
C24A C25A 0.004000 0.005665 0.008330 -0.000852
O6B C14B 0.001000 -0.001171 0.000194 -0.000226
O6B C14B 0.004000 -0.001171 0.000194 -0.000226
O6B C15B 0.001000 -0.000037 0.000060 -0.000059
O6B C15B 0.004000 -0.000037 0.000060 -0.000059
O6B C16B 0.001000 -0.001904 0.000392 -0.001379
O6B C16B 0.004000 -0.001904 0.000392 -0.001379
N2B N3B 0.001000 0.000099 -0.000436 0.000280
N2B N3B 0.004000 0.000099 -0.000436 0.000280
N2B C17B 0.001000 -0.000771 0.001405 0.001189
N2B C17B 0.004000 -0.000771 0.001405 0.001189
N2B C18B 0.001000 -0.000268 -0.000271 0.000286
N2B C18B 0.004000 -0.000268 -0.000271 0.000286
N2B C19B 0.004000 0.001096 -0.001387 -0.003699
N2B C20B 0.004000 0.003443 -0.006095 0.000833
N3B C18B 0.001000 0.000331 0.000036 0.001354
N3B C18B 0.004000 0.000331 0.000036 0.001354
N3B C20B 0.004000 -0.002647 -0.002743 -0.001379
N3B C21B 0.004000 0.007684 -0.005122 -0.002078
N3B C25B 0.004000 -0.002748 0.000445 -0.001670
C14B C15B 0.004000 -0.000042 -0.000184 0.000344
C14B C15B 0.001000 -0.000042 -0.000184 0.000344
C14B C16B 0.001000 -0.001057 -0.001136 -0.000896
C14B C16B 0.004000 -0.001057 -0.001136 -0.000896
C14B C18B 0.004000 -0.003018 -0.000916 -0.002940
C14B C19B 0.004000 -0.002051 0.000910 -0.009006
C15B C16B 0.004000 0.000064 -0.000032 0.000188
C15B C16B 0.001000 0.000064 -0.000032 0.000188
C15B C17B 0.004000 -0.001963 -0.000348 -0.001317
C15B C17B 0.001000 -0.001963 -0.000348 -0.001317
C15B C19B 0.004000 0.000065 0.003119 -0.010540
C15B O5B 0.004000 -0.003182 0.006203 0.002536
C16B C17B 0.001000 -0.000361 -0.000087 -0.000046
C16B C17B 0.004000 -0.000361 -0.000087 -0.000046
C16B C18B 0.001000 -0.000668 -0.000267 -0.000973
C16B C18B 0.004000 -0.000668 -0.000267 -0.000973
C16B O5B 0.004000 -0.005658 -0.001591 0.002571
C16B C26B 0.004000 -0.011892 0.002878 -0.001768
C17B C18B 0.004000 0.000310 -0.000022 0.000293
C17B C18B 0.001000 0.000310 -0.000022 0.000293
C17B C19B 0.004000 0.002902 0.002364 -0.004810
C17B O5B 0.004000 -0.007285 -0.010596 -0.005042
C18B C19B 0.004000 0.001336 -0.001004 -0.004414
C20B C21B 0.004000 0.000469 0.000812 -0.001300
C20B C22B 0.004000 0.003828 0.003725 -0.001413
C20B C24B 0.004000 0.003823 -0.004683 -0.004665
C20B C25B 0.004000 -0.000251 0.000620 -0.004540
C21B C22B 0.004000 0.003748 -0.000040 0.004064
C21B C23B 0.004000 0.001161 -0.006142 0.000202
C21B C25B 0.004000 -0.000456 0.001191 0.001759
C22B C23B 0.001000 0.000072 -0.001116 -0.000371
C22B C23B 0.004000 0.000072 -0.001116 -0.000371
C22B C24B 0.001000 -0.000180 -0.000164 0.001298
C22B C24B 0.004000 -0.000180 -0.000164 0.001298
C23B C24B 0.001000 -0.000174 0.000334 -0.000455
C23B C24B 0.004000 -0.000174 0.000334 -0.000455
C23B C25B 0.001000 0.000449 -0.000801 0.001742
C23B C25B 0.004000 0.000449 -0.000801 0.001742
C24B C25B 0.001000 0.000386 0.000672 -0.000182
C24B C25B 0.004000 0.000386 0.000672 -0.000182
O5B C26B 0.004000 -0.001829 0.001763 -0.000155

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2232728'
loop_
_audit_author_name
_audit_author_address
'Ashish Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Zn(LB)2]'
_chemical_name_common            'Complex B'
_chemical_formula_moiety         'C52 H48 N6 O12 Zn'
_chemical_formula_sum            'C52 H48 N6 O12 Zn'
_chemical_compound_source        
'5 aminoisophthalic acid, o-vanillin and Zinc nitrate hexahydrate'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Dichloromethane'
_chemical_melting_point          390

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Red'
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1014.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0993(2)
_cell_length_b                   17.6129(4)
_cell_length_c                   20.3424(5)
_cell_angle_alpha                100.281(2)
_cell_angle_beta                 90.399(2)
_cell_angle_gamma                102.671(2)
_cell_volume                     5187.41(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31096
_cell_measurement_theta_min      2.4680
_cell_measurement_theta_max      27.0240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.539
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            99110
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_full        23.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14424
_reflns_number_gt                9446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1061P)²+3.8842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14424
_refine_ls_number_parameters     1444
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.32347(3) 0.99843(3) 1.03867(3) 0.05739(19) Uani 1 1 d . . . . .
O11 O 0.35442(19) 1.10636(18) 1.08466(15) 0.0613(8) Uani 1 1 d . . . . .
N1 N 0.1908(2) 0.9462(2) 1.02363(18) 0.0545(9) Uani 1 1 d . . . . .
O5 O 0.35156(19) 0.92308(18) 1.08778(16) 0.0635(8) Uani 1 1 d . . . . .
O6 O 0.4208(2) 0.8470(2) 1.16276(17) 0.0744(10) Uani 1 1 d . . . . .
O2 O -0.0993(2) 0.8411(2) 0.87993(18) 0.0794(10) Uani 1 1 d . . . . .
C15 C 0.2945(3) 0.8663(3) 1.1075(2) 0.0555(11) Uani 1 1 d . . . . .
O12 O 0.4007(2) 1.2357(2) 1.17266(18) 0.0829(11) Uani 1 1 d . . . . .
C13 C 0.1550(3) 0.8857(3) 1.0510(2) 0.0556(11) Uani 1 1 d . . . . .
H13 H 0.092765 0.866108 1.043137 0.067 Uiso 1 1 calc R U . . .
N2 N 0.1195(3) 0.6745(3) 1.1731(2) 0.0813(13) Uani 1 1 d . . . . .
C6 C 0.1640(3) 1.0535(3) 0.9754(2) 0.0587(12) Uani 1 1 d . . . . .
H6 H 0.217412 1.084136 0.997756 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3935(3) 0.9516(3) 0.9009(2) 0.0526(11) Uani 1 1 d . . . . .
C45 C 0.5428(3) 1.2127(3) 1.0015(3) 0.0653(13) Uani 1 1 d . . . . .
H45 H 0.573311 1.207284 0.961993 0.078 Uiso 1 1 calc R U . . .
O1 O -0.1214(3) 0.9411(2) 0.8329(2) 0.0979(12) Uani 1 1 d . . . . .
C40 C 0.4699(3) 1.1502(3) 1.0114(2) 0.0552(12) Uani 1 1 d . . . . .
O4 O 0.2285(3) 1.2001(2) 0.9453(2) 0.0978(13) Uani 1 1 d . . . . .
N5 N 0.6460(3) 1.3342(3) 1.0297(2) 0.0788(12) Uani 1 1 d . . . . .
C5 C 0.1133(3) 1.0867(3) 0.9363(2) 0.0622(12) Uani 1 1 d . . . . .
C31 C 0.4521(4) 0.8882(3) 0.8017(2) 0.0688(14) Uani 1 1 d . . . . .
C4 C 0.0357(3) 1.0401(3) 0.9005(2) 0.0646(13) Uani 1 1 d . . . . .
H4 H 0.002140 1.061994 0.873471 0.078 Uiso 1 1 calc R U . . .
C32 C 0.4600(3) 0.9510(3) 0.8541(2) 0.0611(12) Uani 1 1 d . . . . .
H32 H 0.510199 0.993272 0.858279 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1997(3) 0.8463(3) 1.0914(2) 0.0570(12) Uani 1 1 d . . . . .
O10 O 0.5958(3) 0.9425(3) 0.76611(19) 0.0923(12) Uani 1 1 d . . . . .
C39 C 0.4516(3) 1.0824(3) 0.9590(2) 0.0570(12) Uani 1 1 d . . . . .
H39 H 0.482848 1.088042 0.920307 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0773(3) 0.9137(4) 0.8683(3) 0.0703(14) Uani 1 1 d . . . . .
C28 C 0.3194(3) 0.8882(3) 0.8942(3) 0.0664(13) Uani 1 1 d . . . . .
H28 H 0.275062 0.887665 0.925670 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3300(3) 0.8207(3) 1.1486(2) 0.0604(12) Uani 1 1 d . . . . .
C2 C 0.0578(3) 0.9284(3) 0.9450(2) 0.0605(12) Uani 1 1 d . . . . .
H2 H 0.039303 0.875092 0.947425 0.073 Uiso 1 1 calc R U . . .
N6 N 0.6720(3) 1.3939(3) 1.0728(3) 0.0854(13) Uani 1 1 d . . . . .
C18 C 0.1815(3) 0.7382(3) 1.1527(3) 0.0690(14) Uani 1 1 d . . . . .
C19 C 0.1449(3) 0.7810(3) 1.1153(2) 0.0635(13) Uani 1 1 d . . . . .
H19 H 0.082655 0.767453 1.105065 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2750(4) 0.7575(3) 1.1695(2) 0.0709(14) Uani 1 1 d . . . . .
H17 H 0.299694 0.727546 1.194926 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5231(3) 1.2902(3) 1.1061(3) 0.0671(13) Uani 1 1 d . . . . .
H43 H 0.541230 1.336419 1.137817 0.081 Uiso 1 1 calc R U . . .
O9 O 0.5174(3) 0.8290(3) 0.7054(2) 0.1117(15) Uani 1 1 d . . . . .
O3 O 0.0904(3) 1.2106(2) 0.9170(2) 0.1116(15) Uani 1 1 d . . . . .
O8 O 0.1771(4) 0.7606(3) 0.8816(3) 0.147(2) Uani 1 1 d . . . . .
C21 C 0.0913(5) 0.5700(4) 1.2246(3) 0.102(2) Uani 1 1 d . . . . .
O7 O 0.2178(4) 0.7048(3) 0.7838(3) 0.149(2) Uani 1 1 d . . . . .
C52 C 0.7906(4) 1.4368(4) 0.9934(4) 0.101(2) Uani 1 1 d . . . . .
H52 H 0.768079 1.391753 0.961381 0.122 Uiso 1 1 calc R U . . .
C33 C 0.2320(5) 0.7568(4) 0.8311(4) 0.106(2) Uani 1 1 d . . . . .
C34 C 0.0947(9) 0.6965(7) 0.8737(7) 0.248(8) Uani 1 1 d . . . . .
H34A H 0.051557 0.707751 0.843320 0.298 Uiso 1 1 calc R U . . .
H34B H 0.110659 0.647570 0.853138 0.298 Uiso 1 1 calc R U . . .
C22 C 0.0025(6) 0.5652(5) 1.2244(5) 0.166(4) Uani 1 1 d . . . . .
H22 H -0.021948 0.602332 1.207579 0.199 Uiso 1 1 calc R U . . .
C41 C 0.4225(3) 1.1592(3) 1.0701(2) 0.0553(12) Uani 1 1 d . . . . .
Zn2 Zn 0.82654(4) 0.99252(3) 0.46536(3) 0.0647(2) Uani 1 1 d . . . . .
O23 O 0.8578(2) 1.0960(2) 0.44392(16) 0.0696(9) Uani 1 1 d . . . . .
N10 N 0.9034(3) 1.0155(2) 0.54987(19) 0.0618(10) Uani 1 1 d . . . . .
O17 O 0.8444(2) 0.9111(2) 0.39479(17) 0.0747(9) Uani 1 1 d . . . . .
N7 N 0.6928(3) 0.9495(3) 0.4701(2) 0.0710(11) Uani 1 1 d . . . . .
O24 O 0.9011(3) 1.2183(2) 0.3877(2) 0.0940(12) Uani 1 1 d . . . . .
C84 C 0.9725(4) 0.9623(3) 0.6390(2) 0.0704(14) Uani 1 1 d . . . . .
H84 H 1.022243 1.005067 0.645309 0.084 Uiso 1 1 calc R U . . .
C79 C 0.9019(3) 0.9570(3) 0.5911(2) 0.0653(13) Uani 1 1 d . . . . .
C93 C 1.0405(4) 1.2151(4) 0.5608(3) 0.0861(17) Uani 1 1 d . . . . .
H93 H 1.070555 1.214102 0.600536 0.103 Uiso 1 1 calc R U . . .
O20 O 1.1104(3) 0.9658(3) 0.7292(2) 0.1044(13) Uani 1 1 d . . . . .
C92 C 0.9710(3) 1.1502(3) 0.5334(2) 0.0620(12) Uani 1 1 d . . . . .
C54 C 0.6752(4) 1.0663(4) 0.5441(3) 0.0823(16) Uani 1 1 d . . . . .
H54 H 0.727583 1.093597 0.527457 0.099 Uiso 1 1 calc R U . . .
O18 O 0.8902(8) 0.8160(11) 0.2917(9) 0.087(3) Uani 0.629(13) 1 d D . P A 1
O19 O 1.0379(3) 0.8516(3) 0.7582(2) 0.1193(16) Uani 1 1 d . . . . .
O16 O 0.4046(3) 0.8712(4) 0.5883(3) 0.1271(19) Uani 1 1 d . . . . .
C95 C 1.0202(4) 1.2831(3) 0.4733(3) 0.0899(17) Uani 1 1 d . . . . .
H95 H 1.037285 1.327385 0.453423 0.108 Uiso 1 1 calc R U . . .
C66 C 0.6881(4) 0.8417(3) 0.3746(3) 0.0765(13) Uani 1 1 d D . . . .
O15 O 0.3967(4) 0.9757(4) 0.6659(3) 0.162(2) Uani 1 1 d . . . . .
C58 C 0.5656(4) 0.9463(4) 0.5466(3) 0.0883(17) Uani 1 1 d . . . . .
H58 H 0.545206 0.892095 0.531821 0.106 Uiso 1 1 calc R U . . .
C68 C 0.8010(12) 0.7998(15) 0.3041(13) 0.075(4) Uani 0.629(13) 1 d D . P A 1
C73 C 0.5126(6) 0.5735(7) 0.1715(6) 0.092(4) Uani 0.629(13) 1 d DG . P A 1
C78 C 0.5290(6) 0.5180(8) 0.1180(7) 0.102(4) Uani 0.629(13) 1 d DG . P A 1
H78 H 0.588411 0.514871 0.108416 0.122 Uiso 0.629(13) 1 calc R U P A 1
C77 C 0.4567(8) 0.4671(8) 0.0789(7) 0.113(5) Uani 0.629(13) 1 d DG . P A 1
H77 H 0.467724 0.429951 0.043148 0.136 Uiso 0.629(13) 1 calc R U P A 1
C76 C 0.3680(7) 0.4717(8) 0.0933(7) 0.117(8) Uani 0.629(13) 1 d DG . P A 1
H76 H 0.319636 0.437688 0.067169 0.141 Uiso 0.629(13) 1 calc R U P A 1
C75 C 0.3516(6) 0.5272(8) 0.1468(8) 0.168(10) Uani 0.629(13) 1 d DG . P A 1
H75 H 0.292232 0.530346 0.156459 0.202 Uiso 0.629(13) 1 calc R U P A 1
C74 C 0.4239(7) 0.5781(7) 0.1859(6) 0.132(6) Uani 0.629(13) 1 d DG . P A 1
H74 H 0.412918 0.615267 0.221728 0.158 Uiso 0.629(13) 1 calc R U P A 1
C81 C 0.8252(4) 0.8339(4) 0.6193(3) 0.0882(17) Uani 1 1 d . . . . .
C94 C 1.0651(4) 1.2782(4) 0.5319(4) 0.0970(19) Uani 1 1 d . . . . .
O14 O 0.7414(4) 1.2203(4) 0.6002(3) 0.157(2) Uani 1 1 d . . . . .
C55 C 0.6288(4) 1.1058(5) 0.5934(3) 0.0919(18) Uani 1 1 d . . . . .
C82 C 0.8932(5) 0.8395(4) 0.6671(3) 0.0937(18) Uani 1 1 d . . . . .
H82 H 0.889379 0.800428 0.692966 0.112 Uiso 1 1 calc R U . . .
C56 C 0.5517(5) 1.0654(6) 0.6177(3) 0.104(2) Uani 1 1 d . . . . .
H56 H 0.521039 1.092176 0.650307 0.125 Uiso 1 1 calc R U . . .
N8 N 0.5672(7) 0.6753(6) 0.2518(5) 0.088(3) Uani 0.629(13) 1 d D . P A 1
O22 O 0.6881(4) 0.7652(3) 0.5656(3) 0.145(2) Uani 1 1 d . . . . .
O13 O 0.6173(5) 1.2319(4) 0.6522(4) 0.179(3) Uani 1 1 d . . . . .
C62 C 0.4336(5) 0.9437(7) 0.6207(5) 0.116(3) Uani 1 1 d . . . . .
N11 N 1.1431(16) 1.3369(11) 0.5581(9) 0.131(5) Uani 0.500(9) 1 d D . P B 1
N9 N 0.5902(6) 0.6280(5) 0.2054(5) 0.085(3) Uani 0.629(13) 1 d D . P A 1
O21 O 0.7414(5) 0.7115(4) 0.6427(3) 0.170(3) Uani 1 1 d . . . . .
C88 C 0.7488(6) 0.7641(5) 0.6120(5) 0.125(3) Uani 1 1 d . . . . .
C53 C 0.6424(3) 0.9863(4) 0.5202(3) 0.0761(15) Uani 1 1 d . . . . .
C59 C 0.6598(7) 1.1906(6) 0.6180(4) 0.126(3) Uani 1 1 d . . . . .
C38 C 0.7375(5) 1.0121(5) 0.7376(4) 0.132(3) Uani 1 1 d . . . . .
H38A H 0.786358 1.010734 0.707776 0.197 Uiso 1 1 calc R U . . .
H38B H 0.761456 1.024266 0.783011 0.197 Uiso 1 1 calc R U . . .
H38C H 0.706539 1.052053 0.729712 0.197 Uiso 1 1 calc R U . . .
C57 C 0.5188(4) 0.9854(5) 0.5942(4) 0.095(2) Uani 1 1 d . . . . .
C80 C 0.8311(4) 0.8926(3) 0.5817(3) 0.0752(14) Uani 1 1 d . . . . .
H80 H 0.785641 0.888002 0.549216 0.090 Uiso 1 1 calc R U . . .
N4 N 0.3971(2) 1.0137(2) 0.95807(18) 0.0543(9) Uani 1 1 d . . . . .
C97 C 0.9235(3) 1.1523(3) 0.4741(2) 0.0649(13) Uani 1 1 d . . . . .
C1 C 0.1358(3) 0.9750(3) 0.9816(2) 0.0551(11) Uani 1 1 d . . . . .
C42 C 0.4503(3) 1.2317(3) 1.1171(3) 0.0644(13) Uani 1 1 d . . . . .
C83 C 0.9664(4) 0.9031(4) 0.6761(3) 0.0838(16) Uani 1 1 d . . . . .
C44 C 0.5693(3) 1.2796(3) 1.0473(3) 0.0668(13) Uani 1 1 d . . . . .
N3 N 0.1565(3) 0.6315(3) 1.2016(2) 0.0898(14) Uani 1 1 d . . . . .
C30 C 0.3770(4) 0.8259(3) 0.7952(3) 0.0794(15) Uani 1 1 d . . . . .
H30 H 0.371148 0.783855 0.759407 0.095 Uiso 1 1 calc R U . . .
C67 C 0.7816(4) 0.8564(3) 0.3608(3) 0.0743(13) Uani 1 1 d D . . . .
C29 C 0.3107(4) 0.8256(3) 0.8412(3) 0.0740(14) Uani 1 1 d . . . . .
C96 C 0.9509(4) 1.2219(3) 0.4454(3) 0.0760(15) Uani 1 1 d . . . . .
C36 C 0.5248(4) 0.8832(4) 0.7528(3) 0.0836(17) Uani 1 1 d . . . . .
C65 C 0.6512(4) 0.8879(4) 0.4273(3) 0.0777(16) Uani 1 1 d . . . . .
H65 H 0.588948 0.871909 0.431650 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4255(5) 1.3061(4) 1.2228(3) 0.106(2) Uani 1 1 d . . . . .
H46A H 0.421752 1.351314 1.203544 0.158 Uiso 1 1 calc R U . . .
H46B H 0.486542 1.311747 1.239755 0.158 Uiso 1 1 calc R U . . .
H46C H 0.384759 1.302368 1.258715 0.158 Uiso 1 1 calc R U . . .
C8 C -0.1827(4) 0.7905(4) 0.8466(3) 0.106(2) Uani 1 1 d . . . . .
H8A H -0.234642 0.811528 0.862215 0.128 Uiso 1 1 calc R U . . .
H8B H -0.180710 0.788157 0.798649 0.128 Uiso 1 1 calc R U . . .
C47 C 0.7506(3) 1.4485(3) 1.0531(4) 0.0837(17) Uani 1 1 d . . . . .
C85 C 1.0411(5) 0.9026(5) 0.7254(3) 0.0926(18) Uani 1 1 d . . . . .
C20 C 0.4656(4) 0.7997(4) 1.1952(3) 0.100(2) Uani 1 1 d . . . . .
H20A H 0.454299 0.746966 1.169533 0.150 Uiso 1 1 calc R U . . .
H20B H 0.442955 0.798146 1.239046 0.150 Uiso 1 1 calc R U . . .
H20C H 0.529808 0.822160 1.198980 0.150 Uiso 1 1 calc R U . . .
C37 C 0.6740(4) 0.9354(5) 0.7258(3) 0.113(2) Uani 1 1 d . . . . .
H37A H 0.702755 0.895637 0.738475 0.136 Uiso 1 1 calc R U . . .
H37B H 0.654992 0.919678 0.678818 0.136 Uiso 1 1 calc R U . . .
C3 C 0.0086(3) 0.9617(3) 0.9053(2) 0.0584(12) Uani 1 1 d . . . . .
C91 C 0.9552(3) 1.0858(3) 0.5680(2) 0.0658(13) Uani 1 1 d . . . . .
H91 H 0.986163 1.095181 0.609421 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1271(7) 0.5154(4) 1.2498(4) 0.146(3) Uani 1 1 d . . . . .
H26 H 0.189154 0.517650 1.248856 0.175 Uiso 1 1 calc R U . . .
C72 C 0.9251(13) 0.7606(14) 0.2471(13) 0.140(8) Uani 0.629(13) 1 d D . P A 1
H72A H 0.900661 0.756916 0.202708 0.210 Uiso 0.629(13) 1 calc R U P A 1
H72B H 0.908507 0.709773 0.260172 0.210 Uiso 0.629(13) 1 calc R U P A 1
H72C H 0.990166 0.777186 0.248036 0.210 Uiso 0.629(13) 1 calc R U P A 1
C63 C 0.3218(5) 0.8265(7) 0.6110(5) 0.152(4) Uani 1 1 d . . . . .
H63A H 0.324465 0.832238 0.659292 0.182 Uiso 1 1 calc R U . . .
H63B H 0.269427 0.844512 0.597309 0.182 Uiso 1 1 calc R U . . .
C49 C 0.8571(5) 1.5707(4) 1.0867(5) 0.129(3) Uani 1 1 d . . . . .
H49 H 0.879198 1.616220 1.118424 0.154 Uiso 1 1 calc R U . . .
C51 C 0.8647(5) 1.4927(5) 0.9814(4) 0.122(2) Uani 1 1 d . . . . .
H51 H 0.892724 1.485378 0.940902 0.146 Uiso 1 1 calc R U . . .
C50 C 0.8974(5) 1.5591(5) 1.0284(5) 0.124(3) Uani 1 1 d . . . . .
H50 H 0.947978 1.596321 1.019980 0.148 Uiso 1 1 calc R U . . .
C48 C 0.7829(4) 1.5151(4) 1.0994(4) 0.107(2) Uani 1 1 d . . . . .
H48 H 0.754757 1.523130 1.139750 0.128 Uiso 1 1 calc R U . . .
C10 C 0.1414(4) 1.1720(3) 0.9322(3) 0.0783(15) Uani 1 1 d . . . . .
C9 C -0.1909(7) 0.7128(6) 0.8618(7) 0.224(6) Uani 1 1 d . . . . .
H9A H -0.148910 0.686955 0.836489 0.336 Uiso 1 1 calc R U . . .
H9B H -0.251747 0.682326 0.850477 0.336 Uiso 1 1 calc R U . . .
H9C H -0.177482 0.717030 0.908732 0.336 Uiso 1 1 calc R U . . .
C11 C 0.2644(5) 1.2823(4) 0.9398(4) 0.124(3) Uani 1 1 d . . . . .
H11A H 0.245198 1.292040 0.897028 0.149 Uiso 1 1 calc R U . . .
H11B H 0.242730 1.317456 0.975138 0.149 Uiso 1 1 calc R U . . .
C12 C 0.3605(6) 1.2957(5) 0.9454(5) 0.159(4) Uani 1 1 d . . . . .
H12A H 0.380962 1.259448 0.911043 0.239 Uiso 1 1 calc R U . . .
H12B H 0.378784 1.287764 0.988461 0.239 Uiso 1 1 calc R U . . .
H12C H 0.386895 1.349080 0.940402 0.239 Uiso 1 1 calc R U . . .
C87 C 1.2529(5) 1.0431(6) 0.7780(4) 0.145(3) Uani 1 1 d . . . . .
H87A H 1.272575 1.052141 0.734689 0.217 Uiso 1 1 calc R U . . .
H87B H 1.304649 1.043857 0.806011 0.217 Uiso 1 1 calc R U . . .
H87C H 1.223263 1.083984 0.797819 0.217 Uiso 1 1 calc R U . . .
C86 C 1.1903(5) 0.9671(5) 0.7711(4) 0.122(3) Uani 1 1 d . . . . .
H86A H 1.171571 0.957151 0.814897 0.147 Uiso 1 1 calc R U . . .
H86B H 1.219997 0.925663 0.750931 0.147 Uiso 1 1 calc R U . . .
C70 C 0.6433(9) 0.7320(7) 0.2875(7) 0.077(3) Uani 0.629(13) 1 d D . P A 1
C69 C 0.7348(9) 0.7413(6) 0.2691(5) 0.072(3) Uani 0.629(13) 1 d D . P A 1
H69 H 0.749740 0.707042 0.232727 0.086 Uiso 0.629(13) 1 calc R U P A 1
C71 C 0.6150(9) 0.7835(9) 0.3393(8) 0.077(3) Uani 0.629(13) 1 d D . P A 1
H71 H 0.554506 0.779953 0.349685 0.093 Uiso 0.629(13) 1 calc R U P A 1
C98 C 0.9228(5) 1.2864(4) 0.3564(4) 0.120(2) Uani 1 1 d . . . . .
H98A H 0.884183 1.277941 0.316912 0.181 Uiso 1 1 calc R U . . .
H98B H 0.985170 1.295013 0.344522 0.181 Uiso 1 1 calc R U . . .
H98C H 0.913665 1.332041 0.386972 0.181 Uiso 1 1 calc R U . . .
C89 C 0.6065(9) 0.6983(8) 0.5581(7) 0.223(6) Uani 1 1 d . . . . .
H89A H 0.624461 0.648526 0.557169 0.267 Uiso 1 1 calc R U . . .
H89B H 0.567246 0.706082 0.595085 0.267 Uiso 1 1 calc R U . . .
C90 C 0.5626(13) 0.6978(10) 0.4993(11) 0.347(13) Uani 1 1 d . . . . .
H90A H 0.535294 0.742685 0.503811 0.521 Uiso 1 1 calc R U . . .
H90B H 0.516246 0.649978 0.487967 0.521 Uiso 1 1 calc R U . . .
H90C H 0.605306 0.700306 0.464553 0.521 Uiso 1 1 calc R U . . .
C35 C 0.0598(10) 0.6871(7) 0.9221(7) 0.238(7) Uani 1 1 d . . . . .
H35A H 0.104977 0.693429 0.957303 0.358 Uiso 1 1 calc R U . . .
H35B H 0.021988 0.634627 0.915868 0.358 Uiso 1 1 calc R U . . .
H35C H 0.023192 0.725199 0.933779 0.358 Uiso 1 1 calc R U . . .
C64 C 0.3169(10) 0.7493(9) 0.5812(10) 0.302(11) Uani 1 1 d . . . . .
H64A H 0.314556 0.744921 0.533458 0.452 Uiso 1 1 calc R U . . .
H64B H 0.263110 0.716179 0.594329 0.452 Uiso 1 1 calc R U . . .
H64C H 0.369480 0.732790 0.594964 0.452 Uiso 1 1 calc R U . . .
C23 C -0.0549(7) 0.5033(7) 1.2498(7) 0.222(6) Uani 1 1 d . . . . .
H23 H -0.117393 0.499039 1.248537 0.266 Uiso 1 1 calc R U . . .
C24 C -0.0216(10) 0.4529(6) 1.2745(6) 0.190(6) Uani 1 1 d . . . . .
H24 H -0.060889 0.412982 1.291157 0.228 Uiso 1 1 calc R U . . .
C25 C 0.0687(10) 0.4556(6) 1.2774(5) 0.174(4) Uani 1 1 d . . . . .
H25 H 0.091631 0.419425 1.296738 0.208 Uiso 1 1 calc R U . . .
N12 N 1.1671(14) 1.3874(12) 0.5344(9) 0.164(7) Uani 0.500(9) 1 d D . P B 1
C60 C 0.7780(10) 1.3068(7) 0.6220(7) 0.263(8) Uani 1 1 d . . . . .
H60A H 0.736352 1.335755 0.607022 0.315 Uiso 1 1 calc R U . . .
H60B H 0.784173 1.319833 0.670465 0.315 Uiso 1 1 calc R U . . .
C61 C 0.8575(14) 1.3273(9) 0.5967(12) 0.44(2) Uani 1 1 d . . . . .
H61A H 0.904203 1.341229 0.631774 0.661 Uiso 1 1 calc R U . . .
H61B H 0.858478 1.371984 0.575448 0.661 Uiso 1 1 calc R U . . .
H61C H 0.867977 1.283786 0.564306 0.661 Uiso 1 1 calc R U . . .
C100 C 1.2567(10) 1.4368(8) 0.5720(8) 0.187(8) Uani 0.500(9) 1 d DG . P B 1
C99 C 1.2949(12) 1.4322(8) 0.6331(8) 0.237(14) Uani 0.500(9) 1 d DG . P B 1
H99 H 1.270270 1.390698 0.654724 0.285 Uiso 0.500(9) 1 calc R U P B 1
C101 C 1.3701(11) 1.4898(10) 0.6619(7) 0.184(6) Uani 0.500(9) 1 d DG U P B 1
H101 H 1.395661 1.486755 0.702823 0.220 Uiso 0.500(9) 1 calc R U P B 1
C104 C 1.4069(9) 1.5519(8) 0.6296(8) 0.196(6) Uani 0.500(9) 1 d DG U P B 1
H104 H 1.457176 1.590385 0.648902 0.235 Uiso 0.500(9) 1 calc R U P B 1
C103 C 1.3686(11) 1.5564(8) 0.5685(8) 0.196(6) Uani 0.500(9) 1 d DG U P B 1
H103 H 1.393303 1.597956 0.546881 0.235 Uiso 0.500(9) 1 calc R U P B 1
C102 C 1.2935(11) 1.4989(10) 0.5397(7) 0.192(6) Uani 0.500(9) 1 d DG U P B 1
H102 H 1.267914 1.501900 0.498780 0.231 Uiso 0.500(9) 1 calc R U P B 1
N11A N 1.1464(16) 1.3411(12) 0.5873(11) 0.141(6) Uani 0.500(9) 1 d D U P B 2
N12A N 1.1484(16) 1.3889(12) 0.5631(11) 0.176(6) Uani 0.500(9) 1 d D U P B 2
C105 C 1.2227(11) 1.4549(8) 0.6061(8) 0.203(6) Uani 0.500(9) 1 d DG U P B 2
C99A C 1.2424(12) 1.5308(9) 0.5914(8) 0.230(7) Uani 0.500(9) 1 d DG U P B 2
H99A H 1.216944 1.540453 0.552831 0.276 Uiso 0.500(9) 1 calc R U P B 2
C1A C 1.3001(12) 1.5922(8) 0.6344(10) 0.238(7) Uani 0.500(9) 1 d DG U P B 2
H1A H 1.313283 1.642958 0.624556 0.285 Uiso 0.500(9) 1 calc R U P B 2
C1B C 1.3382(11) 1.5778(10) 0.6921(9) 0.218(7) Uani 0.500(9) 1 d DG U P B 2
H1B H 1.376788 1.618862 0.720808 0.262 Uiso 0.500(9) 1 calc R U P B 2
C1C C 1.3185(11) 1.5019(11) 0.7068(8) 0.215(7) Uani 0.500(9) 1 d DG U P B 2
H1C H 1.343957 1.492261 0.745336 0.258 Uiso 0.500(9) 1 calc R U P B 2
C1D C 1.2608(12) 1.4405(9) 0.6638(8) 0.211(6) Uani 0.500(9) 1 d DG U P B 2
H1D H 1.247617 1.389756 0.673611 0.253 Uiso 0.500(9) 1 calc R U P B 2
C73A C 0.4902(8) 0.5855(10) 0.1878(9) 0.078(5) Uani 0.371(13) 1 d DG . P A 2
C78A C 0.3966(9) 0.5775(10) 0.1867(9) 0.088(6) Uani 0.371(13) 1 d DG . P A 2
H78A H 0.370749 0.609734 0.218629 0.106 Uiso 0.371(13) 1 calc R U P A 2
C77A C 0.3415(9) 0.5213(12) 0.1380(11) 0.099(7) Uani 0.371(13) 1 d DG . P A 2
H77A H 0.278789 0.515878 0.137304 0.119 Uiso 0.371(13) 1 calc R U P A 2
C76A C 0.3801(13) 0.4731(13) 0.0903(11) 0.138(18) Uani 0.371(13) 1 d DG . P A 2
H76A H 0.343192 0.435437 0.057704 0.166 Uiso 0.371(13) 1 calc R U P A 2
C75A C 0.4737(14) 0.4811(13) 0.0913(10) 0.103(8) Uani 0.371(13) 1 d DG . P A 2
H75A H 0.499553 0.448847 0.059431 0.124 Uiso 0.371(13) 1 calc R U P A 2
C74A C 0.5288(9) 0.5373(12) 0.1401(10) 0.089(6) Uani 0.371(13) 1 d DG . P A 2
H74A H 0.591515 0.542702 0.140757 0.107 Uiso 0.371(13) 1 calc R U P A 2
N8A N 0.6241(9) 0.6637(8) 0.2265(7) 0.081(5) Uani 0.371(13) 1 d D . P A 2
N9A N 0.5412(10) 0.6463(9) 0.2386(8) 0.080(5) Uani 0.371(13) 1 d D . P A 2
C70A C 0.6777(13) 0.7306(12) 0.2726(10) 0.083(7) Uani 0.371(13) 1 d D . P A 2
C71A C 0.6407(11) 0.7726(12) 0.3260(10) 0.069(6) Uani 0.371(13) 1 d D . P A 2
H71A H 0.578950 0.754848 0.331415 0.083 Uiso 0.371(13) 1 calc R U P A 2
C69A C 0.7714(13) 0.7513(14) 0.2617(11) 0.096(8) Uani 0.371(13) 1 d D . P A 2
H69A H 0.797107 0.722929 0.226875 0.115 Uiso 0.371(13) 1 calc R U P A 2
C68A C 0.8234(14) 0.815(2) 0.3048(19) 0.091(10) Uani 0.371(13) 1 d D . P A 2
O18A O 0.9144(10) 0.8397(17) 0.2981(15) 0.085(6) Uani 0.371(13) 1 d D . P A 2
C72A C 0.948(3) 0.795(2) 0.242(2) 0.17(2) Uani 0.371(13) 1 d D . P A 2
H72D H 0.911290 0.792185 0.203003 0.253 Uiso 0.371(13) 1 calc R U P A 2
H72E H 0.946494 0.743050 0.250488 0.253 Uiso 0.371(13) 1 calc R U P A 2
H72F H 1.009742 0.821143 0.236249 0.253 Uiso 0.371(13) 1 calc 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 O5 1.912(3) . ?
Zn1 O11 1.917(3) . ?
Zn1 N1 2.009(3) . ?
Zn1 N4 2.012(4) . ?
O11 C41 1.302(5) . ?
N1 C13 1.303(5) . ?
N1 C1 1.418(5) . ?
O5 C15 1.294(5) . ?
O6 C16 1.359(5) . ?
O6 C20 1.423(6) . ?
O2 C7 1.312(6) . ?
O2 C8 1.457(6) . ?
C15 C14 1.418(6) . ?
C15 C16 1.433(6) . ?
O12 C42 1.360(6) . ?
O12 C46 1.434(6) . ?
C13 C14 1.419(6) . ?
C13 H13 0.9300 . ?
N2 N3 1.250(6) . ?
N2 C18 1.421(6) . ?
C6 C1 1.382(6) . ?
C6 C5 1.384(6) . ?
C6 H6 0.9300 . ?
C27 C28 1.383(6) . ?
C27 C32 1.389(6) . ?
C27 N4 1.439(6) . ?
C45 C44 1.346(7) . ?
C45 C40 1.419(6) . ?
C45 H45 0.9300 . ?
O1 C7 1.206(6) . ?
C40 C41 1.399(6) . ?
C40 C39 1.425(6) . ?
O4 C10 1.306(6) . ?
O4 C11 1.456(7) . ?
N5 N6 1.231(6) . ?
N5 C44 1.427(6) . ?
C5 C4 1.390(6) . ?
C5 C10 1.486(7) . ?
C31 C32 1.378(7) . ?
C31 C30 1.380(7) . ?
C31 C36 1.493(8) . ?
C4 C3 1.373(6) . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C14 C19 1.426(6) . ?
O10 C36 1.311(7) . ?
O10 C37 1.458(7) . ?
C39 N4 1.303(5) . ?
C39 H39 0.9300 . ?
C7 C3 1.497(7) . ?
C28 C29 1.379(7) . ?
C28 H28 0.9300 . ?
C16 C17 1.370(6) . ?
C2 C3 1.378(6) . ?
C2 C1 1.400(6) . ?
C2 H2 0.9300 . ?
N6 C47 1.462(7) . ?
C18 C19 1.354(7) . ?
C18 C17 1.403(7) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C43 C42 1.382(6) . ?
C43 C44 1.393(7) . ?
C43 H43 0.9300 . ?
O9 C36 1.215(7) . ?
O3 C10 1.205(6) . ?
O8 C33 1.325(8) . ?
O8 C34 1.471(9) . ?
C21 C22 1.324(10) . ?
C21 C26 1.370(10) . ?
C21 N3 1.442(7) . ?
O7 C33 1.186(7) . ?
C52 C47 1.362(8) . ?
C52 C51 1.374(8) . ?
C52 H52 0.9300 . ?
C33 C29 1.484(8) . ?
C34 C35 1.140(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C22 C23 1.415(10) . ?
C22 H22 0.9300 . ?
C41 C42 1.429(6) . ?
Zn2 O17 1.906(3) . ?
Zn2 O23 1.908(3) . ?
Zn2 N10 1.996(4) . ?
Zn2 N7 2.005(4) . ?
O23 C97 1.299(5) . ?
N10 C91 1.301(6) . ?
N10 C79 1.436(6) . ?
O17 C67 1.287(6) . ?
N7 C65 1.298(6) . ?
N7 C53 1.425(7) . ?
O24 C96 1.374(6) . ?
O24 C98 1.434(6) . ?
C84 C83 1.381(7) . ?
C84 C79 1.415(7) . ?
C84 H84 0.9300 . ?
C79 C80 1.362(7) . ?
C93 C94 1.332(8) . ?
C93 C92 1.398(7) . ?
C93 H93 0.9300 . ?
O20 C85 1.340(8) . ?
O20 C86 1.466(7) . ?
C92 C97 1.409(7) . ?
C92 C91 1.416(7) . ?
C54 C53 1.383(8) . ?
C54 C55 1.398(8) . ?
C54 H54 0.9300 . ?
O18 C68 1.349(14) . ?
O18 C72 1.404(13) . ?
O19 C85 1.203(7) . ?
O16 C62 1.306(10) . ?
O16 C63 1.450(8) . ?
C95 C96 1.363(7) . ?
C95 C94 1.393(9) . ?
C95 H95 0.9300 . ?
C66 C67 1.417(8) . ?
C66 C71 1.420(11) . ?
C66 C65 1.420(8) . ?
C66 C71A 1.466(14) . ?
O15 C62 1.197(9) . ?
C58 C57 1.377(9) . ?
C58 C53 1.383(7) . ?
C58 H58 0.9300 . ?
C68 C69 1.358(14) . ?
C68 C67 1.460(12) . ?
C73 C78 1.3900 . ?
C73 C74 1.3900 . ?
C73 N9 1.424(10) . ?
C78 C77 1.3900 . ?
C78 H78 0.9300 . ?
C77 C76 1.3900 . ?
C77 H77 0.9300 . ?
C76 C75 1.3900 . ?
C76 H76 0.9300 . ?
C75 C74 1.3900 . ?
C75 H75 0.9300 . ?
C74 H74 0.9300 . ?
C81 C80 1.378(7) . ?
C81 C82 1.385(8) . ?
C81 C88 1.475(10) . ?
C94 N11 1.41(2) . ?
C94 N11A 1.71(2) . ?
O14 C59 1.308(9) . ?
O14 C60 1.488(11) . ?
C55 C56 1.370(9) . ?
C55 C59 1.458(10) . ?
C82 C83 1.375(8) . ?
C82 H82 0.9300 . ?
C56 C57 1.383(9) . ?
C56 H56 0.9300 . ?
N8 N9 1.248(13) . ?
N8 C70 1.439(11) . ?
O22 C88 1.315(9) . ?
O22 C89 1.492(11) . ?
O13 C59 1.207(9) . ?
C62 C57 1.491(10) . ?
N11 N12 1.081(15) . ?
O21 C88 1.194(9) . ?
C38 C37 1.454(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C80 H80 0.9300 . ?
C97 C96 1.431(7) . ?
C83 C85 1.506(8) . ?
C30 C29 1.374(7) . ?
C30 H30 0.9300 . ?
C67 C68A 1.462(15) . ?
C65 H65 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C8 C9 1.437(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C47 C48 1.360(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C91 H91 0.9300 . ?
C26 C25 1.419(12) . ?
C26 H26 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C63 C64 1.372(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C49 C50 1.340(10) . ?
C49 C48 1.376(9) . ?
C49 H49 0.9300 . ?
C51 C50 1.366(10) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
C48 H48 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.418(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C87 C86 1.444(10) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C70 C71 1.397(15) . ?
C70 C69 1.417(14) . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C89 C90 1.361(17) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C23 C24 1.284(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N12 C100 1.550(15) . ?
C60 C61 1.313(15) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C100 C99 1.3900 . ?
C100 C102 1.3900 . ?
C99 C101 1.3900 . ?
C99 H99 0.9300 . ?
C101 C104 1.3900 . ?
C101 H101 0.9300 . ?
C104 C103 1.3900 . ?
C104 H104 0.9300 . ?
C103 C102 1.3900 . ?
C103 H103 0.9300 . ?
C102 H102 0.9300 . ?
N11A N12A 1.043(15) . ?
N12A C105 1.559(15) . ?
C105 C99A 1.3900 . ?
C105 C1D 1.3900 . ?
C99A C1A 1.3900 . ?
C99A H99A 0.9300 . ?
C1A C1B 1.3900 . ?
C1A H1A 0.9300 . ?
C1B C1C 1.3900 . ?
C1B H1B 0.9300 . ?
C1C C1D 1.3900 . ?
C1C H1C 0.9300 . ?
C1D H1D 0.9300 . ?
C73A C78A 1.3900 . ?
C73A C74A 1.3900 . ?
C73A N9A 1.428(14) . ?
C78A C77A 1.3900 . ?
C78A H78A 0.9300 . ?
C77A C76A 1.3900 . ?
C77A H77A 0.9300 . ?
C76A C75A 1.3900 . ?
C76A H76A 0.9300 . ?
C75A C74A 1.3900 . ?
C75A H75A 0.9300 . ?
C74A H74A 0.9300 . ?
N8A N9A 1.26(2) . ?
N8A C70A 1.449(14) . ?
C70A C71A 1.394(16) . ?
C70A C69A 1.411(17) . ?
C71A H71A 0.9300 . ?
C69A C68A 1.380(16) . ?
C69A H69A 0.9300 . ?
C68A O18A 1.361(15) . ?
O18A C72A 1.421(15) . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 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
O5 Zn1 O11 115.09(14) . . ?
O5 Zn1 N1 94.85(13) . . ?
O11 Zn1 N1 117.38(14) . . ?
O5 Zn1 N4 115.63(14) . . ?
O11 Zn1 N4 97.22(14) . . ?
N1 Zn1 N4 118.13(15) . . ?
C41 O11 Zn1 123.8(3) . . ?
C13 N1 C1 119.7(4) . . ?
C13 N1 Zn1 121.1(3) . . ?
C1 N1 Zn1 119.1(3) . . ?
C15 O5 Zn1 126.8(3) . . ?
C16 O6 C20 117.5(4) . . ?
C7 O2 C8 116.8(5) . . ?
O5 C15 C14 124.6(4) . . ?
O5 C15 C16 117.4(4) . . ?
C14 C15 C16 118.0(4) . . ?
C42 O12 C46 117.4(4) . . ?
N1 C13 C14 127.8(4) . . ?
N1 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
N3 N2 C18 114.0(5) . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 N4 116.7(4) . . ?
C32 C27 N4 124.2(4) . . ?
C44 C45 C40 122.3(5) . . ?
C44 C45 H45 118.8 . . ?
C40 C45 H45 118.8 . . ?
C41 C40 C45 118.8(4) . . ?
C41 C40 C39 125.6(4) . . ?
C45 C40 C39 115.6(4) . . ?
C10 O4 C11 117.2(5) . . ?
N6 N5 C44 113.9(5) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C10 120.5(5) . . ?
C4 C5 C10 119.7(5) . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 C36 121.9(5) . . ?
C30 C31 C36 118.4(5) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C31 C32 C27 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C15 C14 C13 124.3(4) . . ?
C15 C14 C19 118.7(4) . . ?
C13 C14 C19 117.0(4) . . ?
C36 O10 C37 115.9(5) . . ?
N4 C39 C40 128.8(4) . . ?
N4 C39 H39 115.6 . . ?
C40 C39 H39 115.6 . . ?
O1 C7 O2 124.8(5) . . ?
O1 C7 C3 122.1(5) . . ?
O2 C7 C3 113.1(5) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O6 C16 C17 125.9(4) . . ?
O6 C16 C15 112.8(4) . . ?
C17 C16 C15 121.3(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N5 N6 C47 112.4(5) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 N2 115.7(5) . . ?
C17 C18 N2 123.7(5) . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C33 O8 C34 114.9(7) . . ?
C22 C21 C26 120.0(7) . . ?
C22 C21 N3 124.5(7) . . ?
C26 C21 N3 115.5(7) . . ?
C47 C52 C51 118.9(7) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
O7 C33 O8 123.2(7) . . ?
O7 C33 C29 125.2(8) . . ?
O8 C33 C29 111.6(6) . . ?
C35 C34 O8 115.1(13) . . ?
C35 C34 H34A 108.5 . . ?
O8 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
O8 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C21 C22 C23 119.6(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
O11 C41 C40 124.5(4) . . ?
O11 C41 C42 117.7(4) . . ?
C40 C41 C42 117.8(4) . . ?
O17 Zn2 O23 113.66(15) . . ?
O17 Zn2 N10 118.94(15) . . ?
O23 Zn2 N10 97.56(15) . . ?
O17 Zn2 N7 95.64(17) . . ?
O23 Zn2 N7 114.53(16) . . ?
N10 Zn2 N7 117.75(17) . . ?
C97 O23 Zn2 124.0(3) . . ?
C91 N10 C79 119.6(4) . . ?
C91 N10 Zn2 118.5(3) . . ?
C79 N10 Zn2 121.8(3) . . ?
C67 O17 Zn2 126.1(4) . . ?
C65 N7 C53 119.4(5) . . ?
C65 N7 Zn2 120.2(4) . . ?
C53 N7 Zn2 120.4(4) . . ?
C96 O24 C98 116.2(5) . . ?
C83 C84 C79 119.1(5) . . ?
C83 C84 H84 120.4 . . ?
C79 C84 H84 120.4 . . ?
C80 C79 C84 119.0(5) . . ?
C80 C79 N10 118.3(5) . . ?
C84 C79 N10 122.6(5) . . ?
C94 C93 C92 122.4(6) . . ?
C94 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C85 O20 C86 116.5(6) . . ?
C93 C92 C97 119.0(5) . . ?
C93 C92 C91 116.0(5) . . ?
C97 C92 C91 125.0(5) . . ?
C53 C54 C55 119.3(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C68 O18 C72 119.3(13) . . ?
C62 O16 C63 115.9(7) . . ?
C96 C95 C94 119.0(6) . . ?
C96 C95 H95 120.5 . . ?
C94 C95 H95 120.5 . . ?
C67 C66 C71 128.7(8) . . ?
C67 C66 C65 123.7(5) . . ?
C71 C66 C65 107.6(8) . . ?
C67 C66 C71A 107.9(8) . . ?
C65 C66 C71A 128.4(8) . . ?
C57 C58 C53 121.2(7) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
O18 C68 C69 126.9(11) . . ?
O18 C68 C67 110.9(11) . . ?
C69 C68 C67 122.2(12) . . ?
C78 C73 C74 120.0 . . ?
C78 C73 N9 116.6(7) . . ?
C74 C73 N9 123.2(7) . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C80 C81 C82 119.7(6) . . ?
C80 C81 C88 123.4(7) . . ?
C82 C81 C88 116.9(7) . . ?
C93 C94 C95 120.6(5) . . ?
C93 C94 N11 119.0(11) . . ?
C95 C94 N11 120.1(11) . . ?
C93 C94 N11A 103.5(8) . . ?
C95 C94 N11A 135.5(8) . . ?
C59 O14 C60 117.4(8) . . ?
C56 C55 C54 120.2(7) . . ?
C56 C55 C59 119.1(7) . . ?
C54 C55 C59 120.7(7) . . ?
C83 C82 C81 119.6(6) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C55 C56 C57 120.7(7) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
N9 N8 C70 113.1(11) . . ?
C88 O22 C89 114.5(8) . . ?
O15 C62 O16 125.5(8) . . ?
O15 C62 C57 121.9(10) . . ?
O16 C62 C57 112.5(8) . . ?
N12 N11 C94 121(2) . . ?
N8 N9 C73 110.9(10) . . ?
O21 C88 O22 122.6(8) . . ?
O21 C88 C81 125.7(9) . . ?
O22 C88 C81 111.7(7) . . ?
C54 C53 C58 119.5(6) . . ?
C54 C53 N7 116.7(5) . . ?
C58 C53 N7 123.8(6) . . ?
O13 C59 O14 120.9(10) . . ?
O13 C59 C55 125.5(9) . . ?
O14 C59 C55 113.6(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C58 C57 C56 119.0(6) . . ?
C58 C57 C62 121.7(8) . . ?
C56 C57 C62 119.3(8) . . ?
C79 C80 C81 121.5(5) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C39 N4 C27 119.3(4) . . ?
C39 N4 Zn1 117.9(3) . . ?
C27 N4 Zn1 122.7(3) . . ?
O23 C97 C92 124.8(5) . . ?
O23 C97 C96 118.3(5) . . ?
C92 C97 C96 116.8(5) . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 N1 116.8(4) . . ?
C2 C1 N1 124.0(4) . . ?
O12 C42 C43 124.5(5) . . ?
O12 C42 C41 114.1(4) . . ?
C43 C42 C41 121.4(5) . . ?
C82 C83 C84 121.0(6) . . ?
C82 C83 C85 116.9(6) . . ?
C84 C83 C85 122.1(6) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 N5 114.2(5) . . ?
C43 C44 N5 125.8(5) . . ?
N2 N3 C21 112.4(5) . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
O17 C67 C66 125.3(5) . . ?
O17 C67 C68 122.4(8) . . ?
C66 C67 C68 112.3(8) . . ?
O17 C67 C68A 107.9(8) . . ?
C66 C67 C68A 126.7(8) . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 C33 117.6(6) . . ?
C28 C29 C33 122.8(6) . . ?
C95 C96 O24 125.4(5) . . ?
C95 C96 C97 122.0(5) . . ?
O24 C96 C97 112.6(5) . . ?
O9 C36 O10 124.2(6) . . ?
O9 C36 C31 122.3(6) . . ?
O10 C36 C31 113.5(6) . . ?
N7 C65 C66 128.6(5) . . ?
N7 C65 H65 115.7 . . ?
C66 C65 H65 115.7 . . ?
O12 C46 H46A 109.5 . . ?
O12 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O12 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C8 O2 108.1(6) . . ?
C9 C8 H8A 110.1 . . ?
O2 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
O2 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C48 C47 C52 120.3(6) . . ?
C48 C47 N6 114.9(6) . . ?
C52 C47 N6 124.8(6) . . ?
O19 C85 O20 124.2(6) . . ?
O19 C85 C83 123.5(7) . . ?
O20 C85 C83 112.4(6) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C38 C37 O10 107.8(6) . . ?
C38 C37 H37A 110.1 . . ?
O10 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O10 C37 H37B 110.1 . . ?
H37A C37 H37B 108.5 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C7 118.6(5) . . ?
C2 C3 C7 120.6(5) . . ?
N10 C91 C92 128.8(4) . . ?
N10 C91 H91 115.6 . . ?
C92 C91 H91 115.6 . . ?
C21 C26 C25 119.5(10) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O18 C72 H72A 109.5 . . ?
O18 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O18 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C63 O16 105.1(9) . . ?
C64 C63 H63A 110.7 . . ?
O16 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
O16 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C51 C52 120.5(7) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C49 C50 C51 120.3(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C47 C48 C49 120.2(7) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
O3 C10 O4 123.5(5) . . ?
O3 C10 C5 124.1(5) . . ?
O4 C10 C5 112.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 O4 107.0(6) . . ?
C12 C11 H11A 110.3 . . ?
O4 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
O4 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C87 C86 O20 109.9(6) . . ?
C87 C86 H86A 109.7 . . ?
O20 C86 H86A 109.7 . . ?
C87 C86 H86B 109.7 . . ?
O20 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
C71 C70 C69 123.0(9) . . ?
C71 C70 N8 111.4(11) . . ?
C69 C70 N8 125.3(11) . . ?
C68 C69 C70 120.6(10) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C70 C71 C66 113.0(11) . . ?
C70 C71 H71 123.5 . . ?
C66 C71 H71 123.5 . . ?
O24 C98 H98A 109.5 . . ?
O24 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O24 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C90 C89 O22 106.4(11) . . ?
C90 C89 H89A 110.4 . . ?
O22 C89 H89A 110.4 . . ?
C90 C89 H89B 110.4 . . ?
O22 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.5(11) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.7(10) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
N11 N12 C100 108.0(17) . . ?
C61 C60 O14 109.5(11) . . ?
C61 C60 H60A 109.8 . . ?
O14 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
O14 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C99 C100 C102 120.0 . . ?
C99 C100 N12 129.8(12) . . ?
C102 C100 N12 109.7(11) . . ?
C100 C99 C101 120.0 . . ?
C100 C99 H99 120.0 . . ?
C101 C99 H99 120.0 . . ?
C104 C101 C99 120.0 . . ?
C104 C101 H101 120.0 . . ?
C99 C101 H101 120.0 . . ?
C101 C104 C103 120.0 . . ?
C101 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 C100 120.0 . . ?
C103 C102 H102 120.0 . . ?
C100 C102 H102 120.0 . . ?
N12A N11A C94 93.6(17) . . ?
N11A N12A C105 102.1(17) . . ?
C99A C105 C1D 120.0 . . ?
C99A C105 N12A 119.75(12) . . ?
C1D C105 N12A 119.76(12) . . ?
C105 C99A C1A 120.0 . . ?
C105 C99A H99A 120.0 . . ?
C1A C99A H99A 120.0 . . ?
C1B C1A C99A 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C99A C1A H1A 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1C C1D C105 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C105 C1D H1D 120.0 . . ?
C78A C73A C74A 120.0 . . ?
C78A C73A N9A 115.8(10) . . ?
C74A C73A N9A 124.1(10) . . ?
C73A C78A C77A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
N9A N8A C70A 114.6(15) . . ?
N8A N9A C73A 112.0(15) . . ?
C71A C70A C69A 120.5(12) . . ?
C71A C70A N8A 122.9(15) . . ?
C69A C70A N8A 116.5(14) . . ?
C70A C71A C66 127.3(13) . . ?
C70A C71A H71A 116.3 . . ?
C66 C71A H71A 116.3 . . ?
C68A C69A C70A 117.4(15) . . ?
C68A C69A H69A 121.3 . . ?
C70A C69A H69A 121.3 . . ?
O18A C68A C69A 121.5(13) . . ?
O18A C68A C67 118.5(13) . . ?
C69A C68A C67 119.9(14) . . ?
C68A O18A C72A 114.0(18) . . ?
O18A C72A H72D 109.5 . . ?
O18A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
O18A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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
Zn1 O5 C15 C14 5.0(7) . . . . ?
Zn1 O5 C15 C16 -175.0(3) . . . . ?
C1 N1 C13 C14 176.5(4) . . . . ?
Zn1 N1 C13 C14 -2.5(7) . . . . ?
C44 C45 C40 C41 1.6(7) . . . . ?
C44 C45 C40 C39 -178.4(4) . . . . ?
C1 C6 C5 C4 -2.9(7) . . . . ?
C1 C6 C5 C10 177.2(5) . . . . ?
C6 C5 C4 C3 1.4(7) . . . . ?
C10 C5 C4 C3 -178.8(5) . . . . ?
C30 C31 C32 C27 0.8(7) . . . . ?
C36 C31 C32 C27 -176.2(4) . . . . ?
C28 C27 C32 C31 0.2(7) . . . . ?
N4 C27 C32 C31 178.6(4) . . . . ?
O5 C15 C14 C13 0.5(7) . . . . ?
C16 C15 C14 C13 -179.6(4) . . . . ?
O5 C15 C14 C19 178.6(4) . . . . ?
C16 C15 C14 C19 -1.4(7) . . . . ?
N1 C13 C14 C15 -1.6(8) . . . . ?
N1 C13 C14 C19 -179.8(5) . . . . ?
C41 C40 C39 N4 -9.1(7) . . . . ?
C45 C40 C39 N4 171.0(4) . . . . ?
C8 O2 C7 O1 0.7(8) . . . . ?
C8 O2 C7 C3 179.2(5) . . . . ?
C32 C27 C28 C29 -1.0(7) . . . . ?
N4 C27 C28 C29 -179.5(4) . . . . ?
C20 O6 C16 C17 8.3(7) . . . . ?
C20 O6 C16 C15 -171.4(5) . . . . ?
O5 C15 C16 O6 2.3(6) . . . . ?
C14 C15 C16 O6 -177.7(4) . . . . ?
O5 C15 C16 C17 -177.5(4) . . . . ?
C14 C15 C16 C17 2.6(7) . . . . ?
C44 N5 N6 C47 -180.0(4) . . . . ?
N3 N2 C18 C19 173.2(5) . . . . ?
N3 N2 C18 C17 -7.2(8) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
N2 C18 C19 C14 -179.7(4) . . . . ?
C15 C14 C19 C18 -0.1(7) . . . . ?
C13 C14 C19 C18 178.2(5) . . . . ?
O6 C16 C17 C18 178.1(5) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C19 C18 C17 C16 0.5(8) . . . . ?
N2 C18 C17 C16 -179.1(5) . . . . ?
C34 O8 C33 O7 -2.0(14) . . . . ?
C34 O8 C33 C29 177.0(9) . . . . ?
C33 O8 C34 C35 160.5(16) . . . . ?
C26 C21 C22 C23 -0.5(15) . . . . ?
N3 C21 C22 C23 -178.3(9) . . . . ?
Zn1 O11 C41 C40 14.2(6) . . . . ?
Zn1 O11 C41 C42 -166.3(3) . . . . ?
C45 C40 C41 O11 179.7(4) . . . . ?
C39 C40 C41 O11 -0.3(7) . . . . ?
C45 C40 C41 C42 0.2(6) . . . . ?
C39 C40 C41 C42 -179.8(4) . . . . ?
C83 C84 C79 C80 -1.8(7) . . . . ?
C83 C84 C79 N10 -179.2(4) . . . . ?
C91 N10 C79 C80 162.4(5) . . . . ?
Zn2 N10 C79 C80 -16.7(6) . . . . ?
C91 N10 C79 C84 -20.2(7) . . . . ?
Zn2 N10 C79 C84 160.7(4) . . . . ?
C94 C93 C92 C97 -1.7(9) . . . . ?
C94 C93 C92 C91 177.2(6) . . . . ?
C72 O18 C68 C69 -13(5) . . . . ?
C72 O18 C68 C67 169(2) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
N9 C73 C78 C77 -174.6(13) . . . . ?
C73 C78 C77 C76 0.0 . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
N9 C73 C74 C75 174.2(14) . . . . ?
C92 C93 C94 C95 1.8(10) . . . . ?
C92 C93 C94 N11 -172.2(11) . . . . ?
C92 C93 C94 N11A 176.6(10) . . . . ?
C96 C95 C94 C93 -0.4(10) . . . . ?
C96 C95 C94 N11 173.5(11) . . . . ?
C96 C95 C94 N11A -173.3(14) . . . . ?
C53 C54 C55 C56 0.0(9) . . . . ?
C53 C54 C55 C59 -177.9(6) . . . . ?
C80 C81 C82 C83 -0.7(9) . . . . ?
C88 C81 C82 C83 179.8(6) . . . . ?
C54 C55 C56 C57 0.3(9) . . . . ?
C59 C55 C56 C57 178.3(6) . . . . ?
C63 O16 C62 O15 -1.5(11) . . . . ?
C63 O16 C62 C57 -179.9(5) . . . . ?
C93 C94 N11 N12 177(2) . . . . ?
C95 C94 N11 N12 3(3) . . . . ?
C70 N8 N9 C73 -179.8(13) . . . . ?
C78 C73 N9 N8 179.3(9) . . . . ?
C74 C73 N9 N8 4.9(14) . . . . ?
C89 O22 C88 O21 4.1(14) . . . . ?
C89 O22 C88 C81 -176.9(9) . . . . ?
C80 C81 C88 O21 179.0(8) . . . . ?
C82 C81 C88 O21 -1.5(12) . . . . ?
C80 C81 C88 O22 0.1(10) . . . . ?
C82 C81 C88 O22 179.6(6) . . . . ?
C55 C54 C53 C58 -1.5(8) . . . . ?
C55 C54 C53 N7 -179.9(5) . . . . ?
C57 C58 C53 C54 2.7(8) . . . . ?
C57 C58 C53 N7 -179.0(5) . . . . ?
C65 N7 C53 C54 -152.1(5) . . . . ?
Zn2 N7 C53 C54 27.5(6) . . . . ?
C65 N7 C53 C58 29.5(7) . . . . ?
Zn2 N7 C53 C58 -150.8(4) . . . . ?
C60 O14 C59 O13 -1.9(14) . . . . ?
C60 O14 C59 C55 178.9(9) . . . . ?
C56 C55 C59 O13 -10.1(12) . . . . ?
C54 C55 C59 O13 167.8(8) . . . . ?
C56 C55 C59 O14 169.1(7) . . . . ?
C54 C55 C59 O14 -13.0(10) . . . . ?
C53 C58 C57 C56 -2.4(9) . . . . ?
C53 C58 C57 C62 177.1(5) . . . . ?
C55 C56 C57 C58 0.9(9) . . . . ?
C55 C56 C57 C62 -178.7(6) . . . . ?
O15 C62 C57 C58 173.8(7) . . . . ?
O16 C62 C57 C58 -7.6(9) . . . . ?
O15 C62 C57 C56 -6.6(10) . . . . ?
O16 C62 C57 C56 171.9(6) . . . . ?
C84 C79 C80 C81 2.2(8) . . . . ?
N10 C79 C80 C81 179.8(5) . . . . ?
C82 C81 C80 C79 -1.0(9) . . . . ?
C88 C81 C80 C79 178.5(6) . . . . ?
C40 C39 N4 C27 -176.0(4) . . . . ?
C40 C39 N4 Zn1 2.4(6) . . . . ?
C28 C27 N4 C39 -163.5(4) . . . . ?
C32 C27 N4 C39 18.1(6) . . . . ?
C28 C27 N4 Zn1 18.1(5) . . . . ?
C32 C27 N4 Zn1 -160.3(3) . . . . ?
Zn2 O23 C97 C92 -11.1(7) . . . . ?
Zn2 O23 C97 C96 168.6(3) . . . . ?
C93 C92 C97 O23 -179.9(5) . . . . ?
C91 C92 C97 O23 1.3(8) . . . . ?
C93 C92 C97 C96 0.4(7) . . . . ?
C91 C92 C97 C96 -178.4(5) . . . . ?
C5 C6 C1 C2 3.3(7) . . . . ?
C5 C6 C1 N1 -178.8(4) . . . . ?
C3 C2 C1 C6 -2.2(7) . . . . ?
C3 C2 C1 N1 -180.0(4) . . . . ?
C13 N1 C1 C6 155.2(4) . . . . ?
Zn1 N1 C1 C6 -25.8(5) . . . . ?
C13 N1 C1 C2 -27.0(7) . . . . ?
Zn1 N1 C1 C2 152.0(4) . . . . ?
C46 O12 C42 C43 0.7(7) . . . . ?
C46 O12 C42 C41 178.9(5) . . . . ?
C44 C43 C42 O12 179.8(4) . . . . ?
C44 C43 C42 C41 1.7(7) . . . . ?
O11 C41 C42 O12 0.4(6) . . . . ?
C40 C41 C42 O12 179.9(4) . . . . ?
O11 C41 C42 C43 178.6(4) . . . . ?
C40 C41 C42 C43 -1.8(7) . . . . ?
C81 C82 C83 C84 1.1(9) . . . . ?
C81 C82 C83 C85 -175.8(5) . . . . ?
C79 C84 C83 C82 0.1(8) . . . . ?
C79 C84 C83 C85 176.8(5) . . . . ?
C40 C45 C44 C43 -1.8(7) . . . . ?
C40 C45 C44 N5 177.6(4) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C42 C43 C44 N5 -179.2(5) . . . . ?
N6 N5 C44 C45 -177.5(5) . . . . ?
N6 N5 C44 C43 1.8(7) . . . . ?
C18 N2 N3 C21 177.0(5) . . . . ?
C22 C21 N3 N2 -8.9(11) . . . . ?
C26 C21 N3 N2 173.2(6) . . . . ?
C32 C31 C30 C29 -0.9(8) . . . . ?
C36 C31 C30 C29 176.2(5) . . . . ?
Zn2 O17 C67 C66 -7.2(7) . . . . ?
Zn2 O17 C67 C68 175.2(18) . . . . ?
Zn2 O17 C67 C68A 170(3) . . . . ?
C71 C66 C67 O17 179.3(11) . . . . ?
C65 C66 C67 O17 2.0(9) . . . . ?
C71A C66 C67 O17 -177.7(13) . . . . ?
C71 C66 C67 C68 -3(2) . . . . ?
C65 C66 C67 C68 179.8(17) . . . . ?
C65 C66 C67 C68A -175(3) . . . . ?
C71A C66 C67 C68A 5(3) . . . . ?
O18 C68 C67 O17 -3(3) . . . . ?
C69 C68 C67 O17 178.8(19) . . . . ?
O18 C68 C67 C66 179(2) . . . . ?
C69 C68 C67 C66 1(3) . . . . ?
C31 C30 C29 C28 0.1(8) . . . . ?
C31 C30 C29 C33 -180.0(5) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C27 C28 C29 C33 -179.1(5) . . . . ?
O7 C33 C29 C30 -6.1(11) . . . . ?
O8 C33 C29 C30 174.9(6) . . . . ?
O7 C33 C29 C28 173.8(7) . . . . ?
O8 C33 C29 C28 -5.2(9) . . . . ?
C94 C95 C96 O24 -179.5(6) . . . . ?
C94 C95 C96 C97 -0.9(9) . . . . ?
C98 O24 C96 C95 -2.5(8) . . . . ?
C98 O24 C96 C97 178.7(5) . . . . ?
O23 C97 C96 C95 -178.9(5) . . . . ?
C92 C97 C96 C95 0.8(8) . . . . ?
O23 C97 C96 O24 0.0(7) . . . . ?
C92 C97 C96 O24 179.7(4) . . . . ?
C37 O10 C36 O9 -8.6(9) . . . . ?
C37 O10 C36 C31 171.7(5) . . . . ?
C32 C31 C36 O9 -178.1(5) . . . . ?
C30 C31 C36 O9 4.9(8) . . . . ?
C32 C31 C36 O10 1.6(7) . . . . ?
C30 C31 C36 O10 -175.5(5) . . . . ?
C53 N7 C65 C66 -178.8(5) . . . . ?
Zn2 N7 C65 C66 1.6(7) . . . . ?
C67 C66 C65 N7 0.9(9) . . . . ?
C71 C66 C65 N7 -176.9(10) . . . . ?
C71A C66 C65 N7 -179.5(15) . . . . ?
C7 O2 C8 C9 175.9(7) . . . . ?
C51 C52 C47 C48 1.0(10) . . . . ?
C51 C52 C47 N6 -179.5(6) . . . . ?
N5 N6 C47 C48 -179.1(5) . . . . ?
N5 N6 C47 C52 1.4(8) . . . . ?
C86 O20 C85 O19 6.5(9) . . . . ?
C86 O20 C85 C83 -174.4(5) . . . . ?
C82 C83 C85 O19 -2.8(9) . . . . ?
C84 C83 C85 O19 -179.6(6) . . . . ?
C82 C83 C85 O20 178.2(5) . . . . ?
C84 C83 C85 O20 1.4(8) . . . . ?
C36 O10 C37 C38 168.3(6) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C5 C4 C3 C7 177.6(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 C7 -177.1(4) . . . . ?
O1 C7 C3 C4 2.6(8) . . . . ?
O2 C7 C3 C4 -175.9(4) . . . . ?
O1 C7 C3 C2 -179.5(5) . . . . ?
O2 C7 C3 C2 2.0(7) . . . . ?
C79 N10 C91 C92 176.0(5) . . . . ?
Zn2 N10 C91 C92 -4.9(7) . . . . ?
C93 C92 C91 N10 -171.0(5) . . . . ?
C97 C92 C91 N10 7.9(8) . . . . ?
C22 C21 C26 C25 -1.9(13) . . . . ?
N3 C21 C26 C25 176.1(8) . . . . ?
C62 O16 C63 C64 -166.3(11) . . . . ?
C47 C52 C51 C50 -0.2(11) . . . . ?
C48 C49 C50 C51 0.7(13) . . . . ?
C52 C51 C50 C49 -0.6(13) . . . . ?
C52 C47 C48 C49 -0.9(10) . . . . ?
N6 C47 C48 C49 179.5(6) . . . . ?
C50 C49 C48 C47 0.1(12) . . . . ?
C11 O4 C10 O3 -1.1(9) . . . . ?
C11 O4 C10 C5 177.3(5) . . . . ?
C6 C5 C10 O3 -156.9(6) . . . . ?
C4 C5 C10 O3 23.3(9) . . . . ?
C6 C5 C10 O4 24.7(7) . . . . ?
C4 C5 C10 O4 -155.2(5) . . . . ?
C10 O4 C11 C12 -170.7(7) . . . . ?
C85 O20 C86 C87 -171.7(6) . . . . ?
N9 N8 C70 C71 -179.6(13) . . . . ?
N9 N8 C70 C69 7(2) . . . . ?
O18 C68 C69 C70 -179(3) . . . . ?
C67 C68 C69 C70 -1(4) . . . . ?
C71 C70 C69 C68 3(3) . . . . ?
N8 C70 C69 C68 176(2) . . . . ?
C69 C70 C71 C66 -5(2) . . . . ?
N8 C70 C71 C66 -178.3(13) . . . . ?
C67 C66 C71 C70 5(2) . . . . ?
C65 C66 C71 C70 -177.6(13) . . . . ?
C88 O22 C89 C90 -166.0(15) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C21 C26 C25 C24 3.1(16) . . . . ?
C94 N11 N12 C100 -176.1(16) . . . . ?
C59 O14 C60 C61 -176.2(18) . . . . ?
N11 N12 C100 C99 -13(3) . . . . ?
N11 N12 C100 C102 175.3(18) . . . . ?
C102 C100 C99 C101 0.0 . . . . ?
N12 C100 C99 C101 -171.2(19) . . . . ?
C100 C99 C101 C104 0.0 . . . . ?
C99 C101 C104 C103 0.0 . . . . ?
C101 C104 C103 C102 0.0 . . . . ?
C104 C103 C102 C100 0.0 . . . . ?
C99 C100 C102 C103 0.0 . . . . ?
N12 C100 C102 C103 172.8(15) . . . . ?
C93 C94 N11A N12A -170(2) . . . . ?
C95 C94 N11A N12A 4(3) . . . . ?
C94 N11A N12A C105 -178.8(16) . . . . ?
N11A N12A C105 C99A -177(2) . . . . ?
N11A N12A C105 C1D -5(3) . . . . ?
C1D C105 C99A C1A 0.0 . . . . ?
N12A C105 C99A C1A 171.9(18) . . . . ?
C105 C99A C1A C1B 0.0 . . . . ?
C99A C1A C1B C1C 0.0 . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1C C1D C105 0.0 . . . . ?
C99A C105 C1D C1C 0.0 . . . . ?
N12A C105 C1D C1C -171.9(18) . . . . ?
C74A C73A C78A C77A 0.0 . . . . ?
N9A C73A C78A C77A 178(2) . . . . ?
C73A C78A C77A C76A 0.0 . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C77A C76A C75A C74A 0.0 . . . . ?
C76A C75A C74A C73A 0.0 . . . . ?
C78A C73A C74A C75A 0.0 . . . . ?
N9A C73A C74A C75A -178(2) . . . . ?
C70A N8A N9A C73A 174.0(19) . . . . ?
C78A C73A N9A N8A -163.0(14) . . . . ?
C74A C73A N9A N8A 15(2) . . . . ?
N9A N8A C70A C71A 0(3) . . . . ?
N9A N8A C70A C69A 178.9(19) . . . . ?
C69A C70A C71A C66 2(4) . . . . ?
N8A C70A C71A C66 -179(2) . . . . ?
C67 C66 C71A C70A -4(3) . . . . ?
C65 C66 C71A C70A 176.6(19) . . . . ?
C71A C70A C69A C68A -1(4) . . . . ?
N8A C70A C69A C68A 179(3) . . . . ?
C70A C69A C68A O18A -180(4) . . . . ?
C70A C69A C68A C67 3(6) . . . . ?
O17 C67 C68A O18A 0(5) . . . . ?
C66 C67 C68A O18A 177(3) . . . . ?
O17 C67 C68A C69A 177(3) . . . . ?
C66 C67 C68A C69A -5(6) . . . . ?
C69A C68A O18A C72A 2(6) . . . . ?
C67 C68A O18A C72A 179(4) . . . . ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.059

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration unk
