# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_01295_0m
_database_code_depnum_ccdc_archive 'CCDC 2082187'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 N28 O14 Zn3, 4(H2 O)'
_chemical_formula_sum            'C54 H46 N28 O18 Zn3'
_chemical_formula_weight         1571.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1500(8)
_cell_length_b                   11.7115(10)
_cell_length_c                   13.2760(12)
_cell_angle_alpha                81.779(3)
_cell_angle_beta                 72.548(2)
_cell_angle_gamma                87.653(3)
_cell_volume                     1490.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      25.822
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.3804.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4084
_reflns_number_total             6096
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2Wb-H3_$1
 2.3 with sigma of 0.02
 C27A-C26A \\sim N13-N14
 with sigma of 0.02
 H2Wb-O6 \\sim O6-H2Wa
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N12(0.5) N12A(0.5) C27(0.5) H27(0.5) N13A(0.5) C26(0.5) H26(0.5)
 N14A(0.5) N13(0.5) C26A(0.5) H26A(0.5) N14(0.5) C27A(0.5) H27A(0.5)
5.a Free rotating group:
 O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb)
5.b Rotating group:
 O1W(H1Wa,H1Wb)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26A(H26A), C27A(H27A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 1.0000 0.0345(2) Uani 1 2 d S TU P . .
Zn2 Zn 0.05751(6) 0.70272(5) 0.41702(5) 0.0339(2) Uani 1 1 d . U . . .
O1 O 0.1627(4) 0.6427(3) 0.5156(3) 0.0407(9) Uani 1 1 d . U . . .
O1W O 0.6857(4) 0.5979(3) 0.9629(3) 0.0393(9) Uani 1 1 d . U . . .
H1WA H 0.6683 0.6729 0.9497 0.059 Uiso 1 1 d GR . . . .
H1WB H 0.7484 0.5776 0.9051 0.059 Uiso 1 1 d GR . . . .
O2 O 0.3257(4) 0.7013(4) 0.3658(3) 0.0498(11) Uani 1 1 d . U . . .
O3 O 0.8059(4) 0.7444(3) 0.3712(3) 0.0385(9) Uani 1 1 d . U . . .
O4 O 0.8666(4) 0.6684(3) 0.5137(3) 0.0361(8) Uani 1 1 d . U . . .
O5 O 0.4976(4) 0.5549(3) 0.8486(3) 0.0417(9) Uani 1 1 d . U . . .
O6 O 0.3034(4) 0.4784(4) 0.8409(3) 0.0494(11) Uani 1 1 d D U . . .
N1 N 0.0700(5) 0.6142(4) 0.2959(3) 0.0363(10) Uani 1 1 d . U . . .
N2 N 0.0437(5) 0.4665(4) 0.2225(3) 0.0350(10) Uani 1 1 d . U . . .
N3 N 0.0255(5) 0.5615(4) 0.1539(4) 0.0393(11) Uani 1 1 d . U . . .
N4 N -0.0395(6) 0.2313(4) 0.0969(4) 0.0481(12) Uani 1 1 d . U . . .
N5 N 0.0603(5) 0.0509(4) 0.3106(4) 0.0391(11) Uani 1 1 d . U . . .
N6 N 0.1438(5) 0.0559(4) 0.3746(4) 0.0403(11) Uani 1 1 d . U . . .
N7 N 0.0759(5) -0.1255(4) 0.3815(4) 0.0363(10) Uani 1 1 d . U . . .
N8 N 0.3864(5) 0.6586(4) 1.0503(4) 0.0387(10) Uani 1 1 d . U . . .
N9 N 0.2832(5) 0.8305(4) 1.0231(4) 0.0440(11) Uani 1 1 d . U . . .
N10 N 0.3579(5) 0.8330(4) 1.0937(4) 0.0397(10) Uani 1 1 d . U . . .
N11 N 0.3574(5) 1.1442(4) 1.1101(4) 0.0457(11) Uani 1 1 d . U . . .
N12 N 0.5769(16) 1.0600(15) 1.2770(11) 0.049(3) Uani 0.5 1 d . U . A 1
N12A N 0.5401(16) 1.0403(14) 1.3131(11) 0.045(3) Uani 0.5 1 d . U . A 2
C27 C 0.6179(12) 1.1701(12) 1.2809(11) 0.043(2) Uani 0.5 1 d . U . A 1
H27 H 0.5972 1.2432 1.2478 0.051 Uiso 0.5 1 calc R . . A 1
N13A N 0.5389(16) 0.9406(10) 1.3857(10) 0.065(4) Uani 0.5 1 d . U . A 2
C26 C 0.7171(19) 1.0334(16) 1.3711(14) 0.063(4) Uani 0.5 1 d . U . A 1
H26 H 0.7811 1.0010 1.4068 0.075 Uiso 0.5 1 calc R . . A 1
N14A N 0.6755(14) 1.0750(11) 1.4048(12) 0.054(3) Uani 0.5 1 d . U . A 2
C1 C 0.2896(5) 0.6603(5) 0.4617(4) 0.0358(11) Uani 1 1 d . U . . .
C2 C 0.3951(6) 0.6359(5) 0.5206(4) 0.0374(12) Uani 1 1 d . U . . .
C3 C 0.5303(5) 0.6688(4) 0.4688(4) 0.0355(12) Uani 1 1 d . U . . .
H3 H 0.5554 0.7006 0.3957 0.043 Uiso 1 1 calc DR . . . .
C4 C 0.6302(5) 0.6562(5) 0.5216(4) 0.0359(12) Uani 1 1 d . U . . .
C5 C 0.5914(5) 0.6099(5) 0.6290(4) 0.0360(12) Uani 1 1 d . U . . .
H5 H 0.6583 0.6016 0.6665 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4555(5) 0.5757(5) 0.6819(4) 0.0356(12) Uani 1 1 d . U . . .
C7 C 0.3566(6) 0.5863(5) 0.6275(4) 0.0379(12) Uani 1 1 d . U . . .
H7 H 0.2646 0.5604 0.6624 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7759(5) 0.6934(5) 0.4646(4) 0.0348(11) Uani 1 1 d . U . . .
C9 C 0.4143(5) 0.5318(5) 0.7999(4) 0.0354(11) Uani 1 1 d . U . . .
C10 C 0.0712(5) 0.5005(5) 0.3055(4) 0.0342(11) Uani 1 1 d . U . . .
H10 H 0.0890 0.4505 0.3629 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0413(6) 0.6462(5) 0.2021(4) 0.0376(12) Uani 1 1 d . U . . .
H11 H 0.0335 0.7246 0.1741 0.045 Uiso 1 1 calc R . . . .
C12 C 0.0265(5) 0.3527(4) 0.2027(4) 0.0349(11) Uani 1 1 d . U . . .
C13 C 0.0537(6) 0.2591(5) 0.2696(4) 0.0381(12) Uani 1 1 d . U . . .
H13 H 0.0865 0.2685 0.3278 0.046 Uiso 1 1 calc R . . . .
C14 C 0.0308(6) 0.1515(5) 0.2475(5) 0.0402(12) Uani 1 1 d . U . . .
C15 C -0.0138(7) 0.1417(5) 0.1602(5) 0.0462(14) Uani 1 1 d . U . . .
H15 H -0.0264 0.0667 0.1453 0.055 Uiso 1 1 calc R . . . .
C16 C -0.0200(6) 0.3365(5) 0.1179(5) 0.0425(13) Uani 1 1 d . U . . .
H16 H -0.0386 0.4021 0.0733 0.051 Uiso 1 1 calc R . . . .
C17 C 0.0203(6) -0.0574(5) 0.3169(4) 0.0397(12) Uani 1 1 d . U . . .
H17 H -0.0390 -0.0819 0.2808 0.048 Uiso 1 1 calc R . . . .
C18 C 0.1507(6) -0.0527(5) 0.4132(4) 0.0390(12) Uani 1 1 d . U . . .
H18 H 0.2041 -0.0784 0.4599 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3047(6) 0.7251(5) 1.0004(4) 0.0418(12) Uani 1 1 d . U . . .
H19 H 0.2658 0.6965 0.9521 0.050 Uiso 1 1 calc R . . . .
C20 C 0.4172(6) 0.7295(5) 1.1083(4) 0.0386(12) Uani 1 1 d . U . . .
H20 H 0.4734 0.7104 1.1540 0.046 Uiso 1 1 calc R . . . .
C21 C 0.3797(6) 0.9385(5) 1.1263(4) 0.0394(12) Uani 1 1 d . U . . .
C22 C 0.3332(6) 1.0415(5) 1.0854(5) 0.0445(13) Uani 1 1 d . U . . .
H22 H 0.2810 1.0398 1.0370 0.053 Uiso 1 1 calc R . . . .
C23 C 0.4283(6) 1.1448(5) 1.1801(5) 0.0452(13) Uani 1 1 d . U . . .
H23 H 0.4448 1.2163 1.2001 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4780(6) 1.0455(5) 1.2243(5) 0.0468(13) Uani 1 1 d . U . . .
C25 C 0.4534(6) 0.9387(5) 1.2005(5) 0.0453(13) Uani 1 1 d . U . . .
H25 H 0.4845 0.8693 1.2327 0.054 Uiso 1 1 calc R . . . .
N13 N 0.6268(18) 0.9770(12) 1.3356(14) 0.089(4) Uani 0.5 1 d D U . A 1
C26A C 0.6252(17) 0.9732(11) 1.4350(12) 0.060(3) Uani 0.5 1 d D U . A 2
H26A H 0.6482 0.9230 1.4900 0.072 Uiso 0.5 1 calc R . . A 2
N14 N 0.6936(15) 1.1420(12) 1.3440(13) 0.078(4) Uani 0.5 1 d D U . A 1
C27A C 0.6218(17) 1.1193(12) 1.3260(14) 0.061(4) Uani 0.5 1 d D U . A 2
H27A H 0.6395 1.1942 1.2865 0.073 Uiso 0.5 1 calc R . . A 2
O2W O 0.2895(4) 0.2530(4) 0.8027(4) 0.0525(11) Uani 1 1 d . U . . .
H2WA H 0.2243 0.3193 0.8006 0.079 Uiso 1 1 d DG . . . .
H2WB H 0.3652 0.3066 0.7844 0.079 Uiso 1 1 d DG . . . .
O3W O 0.0672(5) 0.1045(4) 0.8992(4) 0.0577(12) Uani 1 1 d . U . . .
H3WA H 0.1300 0.1525 0.8818 0.087 Uiso 1 1 d G . . . .
H3WB H -0.0077 0.1234 0.9409 0.087 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1W 2.137(4) 2_667 ?
Zn1 O1W 2.137(4) . ?
Zn1 O5 2.028(3) 2_667 ?
Zn1 O5 2.028(3) . ?
Zn1 N8 2.224(5) 2_667 ?
Zn1 N8 2.224(5) . ?
Zn2 O1 1.965(4) . ?
Zn2 O4 1.997(4) 1_455 ?
Zn2 N1 2.005(5) . ?
Zn2 N7 2.003(4) 1_565 ?
O1 C1 1.281(6) . ?
O1W H1WA 0.8921 . ?
O1W H1WB 0.8925 . ?
O2 C1 1.243(6) . ?
O3 C8 1.250(6) . ?
O4 Zn2 1.997(3) 1_655 ?
O4 C8 1.281(6) . ?
O5 C9 1.266(6) . ?
O6 C9 1.244(6) . ?
N1 C10 1.320(7) . ?
N1 C11 1.361(7) . ?
N2 N3 1.377(6) . ?
N2 C10 1.331(7) . ?
N2 C12 1.421(7) . ?
N3 C11 1.294(7) . ?
N4 C15 1.317(7) . ?
N4 C16 1.336(7) . ?
N5 N6 1.377(6) . ?
N5 C14 1.421(7) . ?
N5 C17 1.331(7) . ?
N6 C18 1.309(7) . ?
N7 Zn2 2.003(4) 1_545 ?
N7 C17 1.322(7) . ?
N7 C18 1.352(7) . ?
N8 C19 1.365(7) . ?
N8 C20 1.315(7) . ?
N9 N10 1.374(6) . ?
N9 C19 1.307(8) . ?
N10 C20 1.347(7) . ?
N10 C21 1.413(7) . ?
N11 C22 1.341(8) . ?
N11 C23 1.337(8) . ?
N12 C27 1.38(2) . ?
N12 C24 1.413(16) . ?
N12 N13 1.34(2) . ?
N12A N13A 1.401(17) . ?
N12A C24 1.488(15) . ?
N12A C27A 1.33(2) . ?
C27 H27 0.9500 . ?
C27 N14 1.299(19) . ?
N13A C26A 1.336(18) . ?
C26 H26 0.9500 . ?
C26 N13 1.38(2) . ?
C26 N14 1.30(2) . ?
N14A C26A 1.277(19) . ?
N14A C27A 1.351(17) . ?
C1 C2 1.501(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 C5 1.394(7) . ?
C4 C8 1.495(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C6 C7 1.394(7) . ?
C6 C9 1.513(7) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.382(7) . ?
C12 C16 1.383(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(8) . ?
C14 C15 1.385(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.376(8) . ?
C21 C25 1.405(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.372(8) . ?
C24 C25 1.383(8) . ?
C25 H25 0.9500 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
O2W H2WA 1.0025 . ?
O2W H2WB 0.9632 . ?
O3W H3WA 0.8237 . ?
O3W H3WB 0.8378 . ?

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
O1W Zn1 O1W 180.00(18) . 2_667 ?
O1W Zn1 N8 92.92(16) 2_667 . ?
O1W Zn1 N8 87.08(16) . . ?
O1W Zn1 N8 87.08(16) 2_667 2_667 ?
O1W Zn1 N8 92.92(16) . 2_667 ?
O5 Zn1 O1W 92.97(14) . 2_667 ?
O5 Zn1 O1W 92.97(14) 2_667 . ?
O5 Zn1 O1W 87.03(14) 2_667 2_667 ?
O5 Zn1 O1W 87.03(14) . . ?
O5 Zn1 O5 180.0 . 2_667 ?
O5 Zn1 N8 89.15(16) . . ?
O5 Zn1 N8 90.85(16) 2_667 . ?
O5 Zn1 N8 90.85(16) . 2_667 ?
O5 Zn1 N8 89.15(16) 2_667 2_667 ?
N8 Zn1 N8 180.00(12) . 2_667 ?
O1 Zn2 O4 99.14(14) . 1_455 ?
O1 Zn2 N1 116.98(17) . . ?
O1 Zn2 N7 110.89(17) . 1_565 ?
O4 Zn2 N1 103.38(17) 1_455 . ?
O4 Zn2 N7 107.41(17) 1_455 1_565 ?
N7 Zn2 N1 116.65(18) 1_565 . ?
C1 O1 Zn2 105.0(3) . . ?
Zn1 O1W H1WA 110.2 . . ?
Zn1 O1W H1WB 111.0 . . ?
H1WA O1W H1WB 108.0 . . ?
C8 O4 Zn2 111.5(3) . 1_655 ?
C9 O5 Zn1 130.2(3) . . ?
C10 N1 Zn2 123.4(4) . . ?
C10 N1 C11 103.4(4) . . ?
C11 N1 Zn2 130.8(4) . . ?
N3 N2 C12 121.2(4) . . ?
C10 N2 N3 109.7(4) . . ?
C10 N2 C12 129.0(4) . . ?
C11 N3 N2 102.4(4) . . ?
C15 N4 C16 117.9(5) . . ?
N6 N5 C14 121.1(4) . . ?
C17 N5 N6 110.0(4) . . ?
C17 N5 C14 128.9(5) . . ?
C18 N6 N5 102.1(4) . . ?
C17 N7 Zn2 127.0(4) . 1_545 ?
C17 N7 C18 103.9(4) . . ?
C18 N7 Zn2 129.0(4) . 1_545 ?
C19 N8 Zn1 126.9(4) . . ?
C20 N8 Zn1 127.0(4) . . ?
C20 N8 C19 102.5(5) . . ?
C19 N9 N10 101.8(4) . . ?
N9 N10 C21 120.2(5) . . ?
C20 N10 N9 109.5(5) . . ?
C20 N10 C21 129.5(5) . . ?
C23 N11 C22 117.4(5) . . ?
C27 N12 C24 119.4(13) . . ?
N13 N12 C27 114.0(14) . . ?
N13 N12 C24 126.2(14) . . ?
N13A N12A C24 123.2(12) . . ?
C27A N12A N13A 109.7(12) . . ?
C27A N12A C24 126.3(12) . . ?
N12 C27 H27 131.1 . . ?
N14 C27 N12 97.7(12) . . ?
N14 C27 H27 131.1 . . ?
C26A N13A N12A 100.0(11) . . ?
N13 C26 H26 128.4 . . ?
N14 C26 H26 128.4 . . ?
N14 C26 N13 103.2(14) . . ?
C26A N14A C27A 104.8(12) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 O1 122.4(5) . . ?
O2 C1 C2 120.3(5) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 120.3(5) . . ?
C7 C2 C1 120.9(5) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 C8 120.6(4) . . ?
C5 C4 C8 120.8(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 C9 119.6(4) . . ?
C7 C6 C9 120.1(5) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 C2 118.9(5) . . ?
C6 C7 H7 120.6 . . ?
O3 C8 O4 122.4(5) . . ?
O3 C8 C4 119.8(4) . . ?
O4 C8 C4 117.8(4) . . ?
O5 C9 C6 115.6(4) . . ?
O6 C9 O5 125.7(5) . . ?
O6 C9 C6 118.7(5) . . ?
N1 C10 N2 109.6(4) . . ?
N1 C10 H10 125.2 . . ?
N2 C10 H10 125.2 . . ?
N1 C11 H11 122.6 . . ?
N3 C11 N1 114.9(5) . . ?
N3 C11 H11 122.6 . . ?
C13 C12 N2 119.8(5) . . ?
C13 C12 C16 120.4(5) . . ?
C16 C12 N2 119.8(5) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 C12 116.6(5) . . ?
C14 C13 H13 121.7 . . ?
C13 C14 N5 120.0(5) . . ?
C13 C14 C15 119.8(5) . . ?
C15 C14 N5 120.1(5) . . ?
N4 C15 C14 123.2(6) . . ?
N4 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N4 C16 C12 122.1(5) . . ?
N4 C16 H16 119.0 . . ?
C12 C16 H16 119.0 . . ?
N5 C17 H17 125.3 . . ?
N7 C17 N5 109.4(5) . . ?
N7 C17 H17 125.3 . . ?
N6 C18 N7 114.7(5) . . ?
N6 C18 H18 122.7 . . ?
N7 C18 H18 122.7 . . ?
N8 C19 H19 122.1 . . ?
N9 C19 N8 115.8(5) . . ?
N9 C19 H19 122.1 . . ?
N8 C20 N10 110.4(5) . . ?
N8 C20 H20 124.8 . . ?
N10 C20 H20 124.8 . . ?
C22 C21 N10 121.6(5) . . ?
C22 C21 C25 119.1(6) . . ?
C25 C21 N10 119.2(5) . . ?
N11 C22 C21 123.7(6) . . ?
N11 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N11 C23 H23 118.9 . . ?
N11 C23 C24 122.3(6) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 N12 116.2(9) . . ?
C23 C24 N12A 123.8(9) . . ?
C23 C24 C25 121.3(6) . . ?
C25 C24 N12 121.3(9) . . ?
C25 C24 N12A 114.1(8) . . ?
C21 C25 H25 121.9 . . ?
C24 C25 C21 116.2(5) . . ?
C24 C25 H25 121.9 . . ?
N12 N13 C26 104.5(14) . . ?
N13A C26A H26A 121.5 . . ?
N14A C26A N13A 117.0(12) . . ?
N14A C26A H26A 121.5 . . ?
C27 N14 C26 119.5(15) . . ?
N12A C27A N14A 108.5(13) . . ?
N12A C27A H27A 125.8 . . ?
N14A C27A H27A 125.8 . . ?
H2WA O2W H2WB 89.7 . . ?
H3WA O3W H3WB 116.1 . . ?

_shelx_SHELXL_version_number     2014/7

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

data_24_pl
_database_code_depnum_ccdc_archive 'CCDC 2082188'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H19 N7 O8 Zn2'
_chemical_formula_sum            'C33 H19 N7 O8 Zn2'
_chemical_formula_weight         772.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.6389(9)
_cell_length_b                   17.543(2)
_cell_length_c                   23.531(3)
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90
_cell_angle_gamma                90.000(2)
_cell_volume                     3153.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.7251.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_unetI/netI     0.1649
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3283
_reflns_number_total             6416
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     768
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1202
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1473P)²+32.7563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2991
_refine_ls_wR_factor_ref         0.3548
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(8) 0.07(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
N6 \\sim N5 \\sim C33 \\sim N2A \\sim N1A \\sim C33A \\sim C32 \\sim C32A \\sim
N7 \\sim N3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: O6(0.5) O2A(0.5) O2(0.5) O6A(0.5) N6(0.5) N5(0.5) C32(0.5)
 H32(0.5) N7(0.5) C33(0.5) H33(0.5) N1A(0.5) N2A(0.5) C33A(0.5) H33A(0.5)
 N3A(0.5) C32A(0.5) H32A(0.5) H3(0.5) C11A(0.5) H11A(0.5) C24A(0.5) H24A(0.5)
 H18(0.5) H19(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5) H7(0.5)
 H6(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) H15(0.5) H16(0.5) C24(0.5)
 H24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5) H4(0.5)
 C8A(0.5) H8A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C33A(H33A), C32A(H32A), C25(H25), C27(H27), C26(H26),
 C29(H29), C3(H3), C11A(H11A), C24A(H24A), C18(H18), C19(H19), C21A(H21A),
 C22A(H22A), C23A(H23A), C9A(H9A), C10A(H10A), C9(H9), C8(H8), C7(H7), C6(H6),
 C11(H11), C10(H10), C15(H15), C16(H16), C24(H24), C23(H23), C22(H22), C21(H21),
  C4(H4), C31(H31), C8A(H8A)
6.b Fitted pentagon refined as free rotating group:
 N6(N5,C32,N7,C33), N1A(N2A,C33A,N3A,C32A)
6.c Fitted hexagon refined as free rotating group:
 C24A(C18,C19,C21A,C22A,C23A), C9(C8,C7,C6,C11,C10), C15(C16,C24,C23,C22,C21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.4127(3) 0.72331(17) -0.00189(11) 0.0507(8) Uani 1 1 d . U . . .
Zn2 Zn 0.4393(3) 0.72667(18) 0.43938(11) 0.0520(8) Uani 1 1 d . U . . .
O1 O 0.0295(19) 0.7972(8) 0.0778(6) 0.048(4) Uani 1 1 d . U . . .
O8 O 1.069(2) 1.1601(9) 0.4845(7) 0.059(4) Uani 1 1 d . U . . .
O5 O 0.524(2) 0.8292(9) 0.4582(7) 0.055(4) Uani 1 1 d . U . . .
O7 O 0.826(2) 1.1955(9) 0.5325(7) 0.052(4) Uani 1 1 d . U . . .
O3 O 0.381(2) 0.7235(12) 0.3602(7) 0.067(4) Uani 1 1 d . U . . .
O6 O 0.718(5) 0.785(3) 0.5190(16) 0.049(7) Uani 0.5 1 d . U P . .
O2A O 0.303(9) 0.739(4) 0.079(3) 0.059(9) Uani 0.5 1 d . U P . .
O4 O 0.198(3) 0.8179(14) 0.3779(9) 0.101(8) Uani 1 1 d . U . . .
O2 O 0.285(9) 0.756(4) 0.073(3) 0.060(9) Uani 0.5 1 d . U P . .
O6A O 0.751(5) 0.779(3) 0.5027(16) 0.049(7) Uani 0.5 1 d . U P . .
N2 N 0.770(3) 0.4749(12) -0.0692(8) 0.056(5) Uani 1 1 d . U . . .
N3 N 0.754(3) 0.4577(10) -0.0126(8) 0.048(4) Uani 1 1 d . U . . .
N4 N 0.531(2) 0.6257(12) 0.0356(8) 0.051(4) Uani 1 1 d . U . . .
N1 N 0.897(3) 0.3599(12) -0.0500(8) 0.056(5) Uani 1 1 d . U . . .
N6 N 0.688(8) 0.507(3) 0.2090(18) 0.120(8) Uani 0.5 1 d . U P A 1
N5 N 0.581(9) 0.550(3) 0.1716(12) 0.118(8) Uani 0.5 1 d G U P A 1
C32 C 0.446(7) 0.585(3) 0.2042(17) 0.119(8) Uani 0.5 1 d G U P A 1
H32 H 0.3566 0.6170 0.1900 0.143 Uiso 0.5 1 calc R . P A 1
N7 N 0.469(7) 0.563(3) 0.2617(15) 0.121(8) Uani 0.5 1 d G U P A 1
C33 C 0.618(8) 0.514(3) 0.2647(14) 0.120(8) Uani 0.5 1 d G U P A 1
H33 H 0.6640 0.4913 0.2981 0.144 Uiso 0.5 1 calc R . P A 1
N1A N 0.599(9) 0.538(3) 0.1749(13) 0.118(8) Uani 0.5 1 d . U P A 2
N2A N 0.685(10) 0.475(3) 0.2010(17) 0.118(8) Uani 0.5 1 d G U P A 2
C33A C 0.707(9) 0.492(3) 0.2596(16) 0.120(9) Uani 0.5 1 d G U P A 2
H33A H 0.7599 0.4600 0.2872 0.144 Uiso 0.5 1 calc R . P A 2
N3A N 0.634(8) 0.565(3) 0.2697(14) 0.121(8) Uani 0.5 1 d G U P A 2
C32A C 0.568(8) 0.593(3) 0.2173(18) 0.120(8) Uani 0.5 1 d G U P A 2
H32A H 0.5121 0.6413 0.2117 0.144 Uiso 0.5 1 calc R . P A 2
C13 C 0.660(3) 0.8389(13) 0.4874(10) 0.050(5) Uani 1 1 d . U . . .
C25 C 0.854(3) 0.4146(15) -0.0898(11) 0.062(6) Uani 1 1 d . U . . .
H25 H 0.8817 0.4095 -0.1290 0.074 Uiso 1 1 calc R . . . .
C27 C 0.600(3) 0.5748(14) 0.0027(12) 0.059(5) Uani 1 1 d . U . . .
H27 H 0.5999 0.5828 -0.0372 0.070 Uiso 1 1 calc R . . . .
C28 C 0.674(3) 0.5076(14) 0.0248(10) 0.047(4) Uani 1 1 d . U . . .
C17 C 0.856(3) 1.0621(14) 0.5008(13) 0.061(5) Uani 1 1 d . U . . .
C2 C 0.182(3) 0.7747(16) 0.1643(10) 0.058(5) Uani 1 1 d . U . . .
C26 C 0.835(3) 0.3819(13) -0.0013(11) 0.052(5) Uani 1 1 d . U . . .
H26 H 0.8404 0.3554 0.0339 0.063 Uiso 1 1 calc R . . . .
C29 C 0.676(4) 0.4916(16) 0.0810(11) 0.063(7) Uani 1 1 d . U . . .
H29 H 0.7162 0.4447 0.0965 0.075 Uiso 1 1 calc R . . . .
C3 C 0.049(4) 0.763(2) 0.1993(11) 0.092(10) Uani 1 1 d . U . . .
H3 H -0.0662 0.7569 0.1844 0.110 Uiso 0.5 1 calc R . P B 1
C1 C 0.165(3) 0.7705(14) 0.1020(10) 0.049(4) Uani 1 1 d . U . . .
C11A C -0.071(7) 0.745(3) 0.295(2) 0.067(14) Uani 0.5 1 d . U P C 2
H11A H -0.0556 0.7512 0.3349 0.080 Uiso 0.5 1 calc R . P C 2
C14 C 0.724(3) 0.9205(13) 0.4914(12) 0.055(5) Uani 1 1 d . U . . .
C24A C 0.912(3) 1.0666(10) 0.3964(11) 0.061(10) Uani 0.5 1 d . U P D 1
H24A H 0.9559 1.1172 0.3990 0.073 Uiso 0.5 1 calc R . P D 1
C18 C 0.859(3) 1.0285(10) 0.4452(8) 0.059(5) Uani 1 1 d G U . . .
H18 H 0.9022 1.0551 0.4130 0.071 Uiso 0.5 1 calc R . P D 2
C19 C 0.795(3) 0.9545(10) 0.4415(8) 0.058(5) Uani 1 1 d G U . . .
H19 H 0.7975 0.9274 0.4065 0.069 Uiso 0.5 1 calc R . P D 2
C21A C 0.783(4) 0.9188(10) 0.3889(10) 0.060(10) Uani 0.5 1 d G U P D 1
H21A H 0.7390 0.8682 0.3863 0.073 Uiso 0.5 1 calc R . P D 1
C22A C 0.836(5) 0.9569(15) 0.3401(8) 0.064(11) Uani 0.5 1 d G U P D 1
H22A H 0.8282 0.9325 0.3041 0.077 Uiso 0.5 1 calc R . P D 1
C23A C 0.900(5) 1.0309(15) 0.3438(9) 0.068(13) Uani 0.5 1 d G U P D 1
H23A H 0.9366 1.0569 0.3104 0.082 Uiso 0.5 1 calc R . P D 1
C9A C -0.250(8) 0.716(5) 0.217(2) 0.10(2) Uani 0.5 1 d . U P C 2
H9A H -0.3561 0.6941 0.2036 0.120 Uiso 0.5 1 calc R . P C 2
C10A C -0.221(8) 0.726(4) 0.278(2) 0.088(17) Uani 0.5 1 d . U P C 2
H10A H -0.3137 0.7174 0.3041 0.106 Uiso 0.5 1 calc R . P C 2
C9 C 0.656(4) 0.833(3) 0.1819(15) 0.105(8) Uani 0.5 1 d . U P E 1
H9 H 0.7557 0.8458 0.1598 0.126 Uiso 0.5 1 calc R . P E 1
C8 C 0.499(4) 0.815(2) 0.1553(9) 0.100(8) Uani 0.5 1 d G U P E 1
H8 H 0.4914 0.8153 0.1150 0.120 Uiso 0.5 1 calc R . P E 1
C7 C 0.352(3) 0.7967(17) 0.1876(10) 0.092(7) Uani 1 1 d G U . . .
H7 H 0.4487 0.8102 0.1641 0.110 Uiso 0.5 1 calc R . P E 2
C6 C 0.363(3) 0.7964(17) 0.2466(9) 0.091(7) Uani 1 1 d G U . . .
H6 H 0.4743 0.8073 0.2628 0.109 Uiso 0.5 1 calc R . P E 2
C11 C 0.520(4) 0.815(2) 0.2732(10) 0.101(8) Uani 0.5 1 d G U P E 1
H11 H 0.5275 0.8144 0.3135 0.121 Uiso 0.5 1 calc R . P E 1
C10 C 0.666(3) 0.833(3) 0.2409(16) 0.105(8) Uani 0.5 1 d G U P E 1
H10 H 0.7737 0.8454 0.2591 0.127 Uiso 0.5 1 calc R . P E 1
C20 C 0.923(3) 1.1425(14) 0.5063(11) 0.057(5) Uani 1 1 d . U . . .
C12 C 0.268(4) 0.777(2) 0.3451(11) 0.069(6) Uani 1 1 d . U . . .
C15 C 0.724(3) 0.9527(10) 0.5466(9) 0.059(5) Uani 1 1 d . U . . .
H15 H 0.6840 0.9252 0.5789 0.071 Uiso 0.5 1 calc R . P F 1
C16 C 0.785(3) 1.0271(10) 0.5505(9) 0.057(5) Uani 1 1 d G U . H .
H16 H 0.7795 1.0541 0.5855 0.068 Uiso 0.5 1 calc R . P G 1
C24 C 0.777(5) 1.0657(13) 0.6020(12) 0.086(16) Uani 0.5 1 d G U P H 2
H24 H 0.8184 1.1166 0.6047 0.103 Uiso 0.5 1 calc R . P H 2
C23 C 0.707(7) 1.030(2) 0.6496(10) 0.11(3) Uani 0.5 1 d G U P H 2
H23 H 0.7014 1.0562 0.6849 0.130 Uiso 0.5 1 calc R . P H 2
C22 C 0.646(7) 0.955(2) 0.6457(11) 0.15(4) Uani 0.5 1 d G U P H 2
H22 H 0.5983 0.9309 0.6782 0.182 Uiso 0.5 1 calc R . P H 2
C21 C 0.654(5) 0.9168(14) 0.5942(13) 0.12(3) Uani 0.5 1 d G U P H 2
H21 H 0.6122 0.8660 0.5915 0.148 Uiso 0.5 1 calc R . P H 2
C4 C 0.077(4) 0.7596(18) 0.2601(11) 0.076(8) Uani 1 1 d . U . . .
H4 H -0.0132 0.7412 0.2844 0.091 Uiso 0.5 1 calc R . P C 1
C31 C 0.534(4) 0.6172(16) 0.0917(11) 0.064(6) Uani 1 1 d . U . . .
H31 H 0.4817 0.6553 0.1148 0.076 Uiso 1 1 calc R . . . .
C5 C 0.232(3) 0.7824(17) 0.2826(11) 0.064(5) Uani 1 1 d . U . . .
C30 C 0.608(4) 0.5576(17) 0.1163(12) 0.076(8) Uani 1 1 d . U . . .
C8A C -0.129(6) 0.737(3) 0.180(2) 0.057(9) Uani 0.5 1 d . U P C 2
H8A H -0.1554 0.7358 0.1409 0.069 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.029(15) 3_565 ?
Zn1 O8 2.075(16) 2_674 ?
Zn1 O7 2.021(16) 4_645 ?
Zn1 O2A 2.09(6) . ?
Zn1 O2 2.10(6) . ?
Zn1 N4 2.13(2) . ?
Zn2 O5 1.963(16) . ?
Zn2 O3 1.916(16) . ?
Zn2 O6 1.97(4) 3_466 ?
Zn2 O6A 1.99(4) 3_466 ?
Zn2 N1 1.98(2) 2_665 ?
O1 Zn1 2.028(14) 3_465 ?
O1 C1 1.27(3) . ?
O8 Zn1 2.075(16) 2_675 ?
O8 C20 1.26(3) . ?
O5 C13 1.26(3) . ?
O7 Zn1 2.021(16) 4_655 ?
O7 C20 1.34(3) . ?
O3 C12 1.32(3) . ?
O6 Zn2 1.97(4) 3_566 ?
O6 C13 1.28(5) . ?
O2A C1 1.31(6) . ?
O4 C12 1.19(3) . ?
O2 C1 1.16(6) . ?
O6A Zn2 1.99(4) 3_566 ?
O6A C13 1.30(5) . ?
N2 N3 1.37(3) . ?
N2 C25 1.33(3) . ?
N3 C28 1.38(3) . ?
N3 C26 1.49(3) . ?
N4 C27 1.29(3) . ?
N4 C31 1.33(3) . ?
N1 Zn2 1.98(2) 2_664 ?
N1 C25 1.38(3) . ?
N1 C26 1.30(3) . ?
N6 N5 1.4200 . ?
N6 C33 1.4200 . ?
N5 C32 1.4200 . ?
N5 C30 1.32(4) . ?
C32 H32 0.9500 . ?
C32 N7 1.4200 . ?
N7 C33 1.4200 . ?
C33 H33 0.9500 . ?
N1A N2A 1.4200 . ?
N1A C32A 1.4200 . ?
N1A C30 1.42(5) . ?
N2A C33A 1.4200 . ?
C33A H33A 0.9500 . ?
C33A N3A 1.4200 . ?
N3A C32A 1.4200 . ?
C32A H32A 0.9500 . ?
C13 C14 1.52(3) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.41(3) . ?
C28 C29 1.35(3) . ?
C17 C18 1.43(3) . ?
C17 C20 1.51(3) . ?
C17 C16 1.43(3) . ?
C2 C3 1.33(4) . ?
C2 C1 1.47(3) . ?
C2 C7 1.46(3) . ?
C26 H26 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.52(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.45(4) . ?
C3 C8A 1.50(6) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.27(7) . ?
C11A C4 1.42(6) . ?
C14 C19 1.42(3) . ?
C14 C15 1.42(3) . ?
C24A H24A 0.9500 . ?
C24A C18 1.3900 . ?
C24A C23A 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.46(7) . ?
C9A C8A 1.31(7) . ?
C10A H10A 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C11 1.3900 . ?
C6 C5 1.34(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C12 C5 1.50(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C15 C21 1.3900 . ?
C16 H16 0.9500 . ?
C16 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.36(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.32(4) . ?
C8A H8A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O8 90.6(6) 3_565 2_674 ?
O1 Zn1 O2A 176.3(14) 3_565 . ?
O1 Zn1 O2 174.1(17) 3_565 . ?
O1 Zn1 N4 92.0(7) 3_565 . ?
O8 Zn1 O2A 92(2) 2_674 . ?
O8 Zn1 O2 84(2) 2_674 . ?
O8 Zn1 N4 146.0(7) 2_674 . ?
O7 Zn1 O1 92.3(6) 4_645 3_565 ?
O7 Zn1 O8 104.1(6) 4_645 2_674 ?
O7 Zn1 O2A 90(2) 4_645 . ?
O7 Zn1 O2 87(2) 4_645 . ?
O7 Zn1 N4 109.7(7) 4_645 . ?
O2A Zn1 O2 10(3) . . ?
O2A Zn1 N4 84.3(15) . . ?
O2 Zn1 N4 93.8(15) . . ?
O5 Zn2 O6 105.4(14) . 3_466 ?
O5 Zn2 O6A 97.7(13) . 3_466 ?
O5 Zn2 N1 117.7(8) . 2_665 ?
O3 Zn2 O5 108.8(8) . . ?
O3 Zn2 O6 106.4(12) . 3_466 ?
O3 Zn2 O6A 119.9(12) . 3_466 ?
O3 Zn2 N1 104.3(8) . 2_665 ?
O6 Zn2 O6A 13.7(17) 3_466 3_466 ?
O6 Zn2 N1 113.7(15) 3_466 2_665 ?
N1 Zn2 O6A 109.3(14) 2_665 3_466 ?
C1 O1 Zn1 133.4(15) . 3_465 ?
C20 O8 Zn1 103.7(15) . 2_675 ?
C13 O5 Zn2 121.4(15) . . ?
C20 O7 Zn1 120.3(14) . 4_655 ?
C12 O3 Zn2 113.1(16) . . ?
C13 O6 Zn2 131(3) . 3_566 ?
C1 O2A Zn1 139(4) . . ?
C1 O2 Zn1 156(6) . . ?
C13 O6A Zn2 128(3) . 3_566 ?
C25 N2 N3 102.9(19) . . ?
N2 N3 C28 121.3(19) . . ?
N2 N3 C26 109.5(18) . . ?
C28 N3 C26 129(2) . . ?
C27 N4 Zn1 118.7(17) . . ?
C27 N4 C31 121(2) . . ?
C31 N4 Zn1 120.5(18) . . ?
C25 N1 Zn2 126.8(17) . 2_664 ?
C26 N1 Zn2 124.6(17) . 2_664 ?
C26 N1 C25 108(2) . . ?
N5 N6 C33 108.0 . . ?
N6 N5 C32 108.0 . . ?
C30 N5 N6 125(4) . . ?
C30 N5 C32 127(4) . . ?
N5 C32 H32 126.0 . . ?
N7 C32 N5 108.0 . . ?
N7 C32 H32 126.0 . . ?
C32 N7 C33 108.0 . . ?
N6 C33 H33 126.0 . . ?
N7 C33 N6 108.0 . . ?
N7 C33 H33 126.0 . . ?
N2A N1A C32A 108.0 . . ?
N2A N1A C30 126(3) . . ?
C32A N1A C30 121(3) . . ?
N1A N2A C33A 108.0 . . ?
N2A C33A H33A 126.0 . . ?
N3A C33A N2A 108.0 . . ?
N3A C33A H33A 126.0 . . ?
C32A N3A C33A 108.0 . . ?
N1A C32A N3A 108.0 . . ?
N1A C32A H32A 126.0 . . ?
N3A C32A H32A 126.0 . . ?
O5 C13 O6 120(3) . . ?
O5 C13 O6A 119(3) . . ?
O5 C13 C14 115(2) . . ?
O6 C13 O6A 21(3) . . ?
O6 C13 C14 124(3) . . ?
O6A C13 C14 125(3) . . ?
N2 C25 N1 115(2) . . ?
N2 C25 H25 122.5 . . ?
N1 C25 H25 122.5 . . ?
N4 C27 H27 119.3 . . ?
N4 C27 C28 121(2) . . ?
C28 C27 H27 119.3 . . ?
N3 C28 C27 118(2) . . ?
C29 C28 N3 119(2) . . ?
C29 C28 C27 123(2) . . ?
C18 C17 C20 117(2) . . ?
C16 C17 C18 125(2) . . ?
C16 C17 C20 117(2) . . ?
C3 C2 C1 123(2) . . ?
C3 C2 C7 119(2) . . ?
C7 C2 C1 118(2) . . ?
N3 C26 H26 127.5 . . ?
N1 C26 N3 105(2) . . ?
N1 C26 H26 127.5 . . ?
C28 C29 H29 124.1 . . ?
C28 C29 C30 112(2) . . ?
C30 C29 H29 124.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120(3) . . ?
C2 C3 C8A 124(3) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C8A 115(3) . . ?
O1 C1 O2A 129(3) . . ?
O1 C1 C2 120(2) . . ?
O2A C1 C2 112(3) . . ?
O2 C1 O1 118(3) . . ?
O2 C1 O2A 15(6) . . ?
O2 C1 C2 121(4) . . ?
C10A C11A H11A 117.1 . . ?
C10A C11A C4 126(5) . . ?
C4 C11A H11A 117.1 . . ?
C19 C14 C13 118(2) . . ?
C15 C14 C13 116(2) . . ?
C15 C14 C19 126(2) . . ?
C18 C24A H24A 120.0 . . ?
C18 C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C17 C18 H18 122.1 . . ?
C24A C18 C17 124.0(17) . . ?
C19 C18 C17 115.9(17) . . ?
C19 C18 C24A 120.0 . . ?
C19 C18 H18 122.1 . . ?
C14 C19 H19 120.9 . . ?
C18 C19 C14 118.2(17) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C21A 120.0 . . ?
C21A C19 C14 121.4(17) . . ?
C19 C21A H21A 120.0 . . ?
C22A C21A C19 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C8A C9A C10A 120(5) . . ?
C11A C10A C9A 119(5) . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A H10A 120.6 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C2 C7 H7 122.4 . . ?
C8 C7 C2 125(2) . . ?
C8 C7 C6 120.0 . . ?
C6 C7 C2 115(2) . . ?
C6 C7 H7 122.4 . . ?
C7 C6 H6 116.9 . . ?
C11 C6 C7 120.0 . . ?
C5 C6 C7 126(2) . . ?
C5 C6 H6 116.9 . . ?
C5 C6 C11 114(2) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
O8 C20 O7 120(2) . . ?
O8 C20 C17 120(2) . . ?
O7 C20 C17 120(2) . . ?
O3 C12 C5 116(2) . . ?
O4 C12 O3 124(2) . . ?
O4 C12 C5 121(3) . . ?
C14 C15 H15 122.1 . . ?
C16 C15 C14 115.8(18) . . ?
C16 C15 H15 122.1 . . ?
C16 C15 C21 120.0 . . ?
C21 C15 C14 124.0(19) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.5(19) . . ?
C15 C16 H16 120.7 . . ?
C24 C16 C17 121.5(19) . . ?
C24 C16 C15 120.0 . . ?
C16 C24 H24 120.0 . . ?
C23 C24 C16 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C15 C21 H21 120.0 . . ?
C22 C21 C15 120.0 . . ?
C22 C21 H21 120.0 . . ?
C3 C4 H4 119.9 . . ?
C11A C4 C3 117(3) . . ?
C5 C4 C3 120(3) . . ?
C5 C4 C11A 121(3) . . ?
C5 C4 H4 119.9 . . ?
N4 C31 H31 119.0 . . ?
C30 C31 N4 122(3) . . ?
C30 C31 H31 119.0 . . ?
C6 C5 C12 120(2) . . ?
C6 C5 C4 118(2) . . ?
C4 C5 C12 122(2) . . ?
N5 C30 C29 121(3) . . ?
N1A C30 C29 111(3) . . ?
C31 C30 N5 116(3) . . ?
C31 C30 N1A 127(3) . . ?
C31 C30 C29 121(3) . . ?
C3 C8A H8A 119.1 . . ?
C9A C8A C3 122(5) . . ?
C9A C8A H8A 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2A 24(6) 3_465 . . . ?
Zn1 O1 C1 O2 36(6) 3_465 . . . ?
Zn1 O1 C1 C2 -157.3(18) 3_465 . . . ?
Zn1 O8 C20 O7 -2(3) 2_675 . . . ?
Zn1 O8 C20 C17 175.2(19) 2_675 . . . ?
Zn1 O7 C20 O8 117(2) 4_655 . . . ?
Zn1 O7 C20 C17 -61(3) 4_655 . . . ?
Zn1 O2A C1 O1 10(11) . . . . ?
Zn1 O2A C1 O2 -35(22) . . . . ?
Zn1 O2A C1 C2 -168(7) . . . . ?
Zn1 O2 C1 O1 -28(16) . . . . ?
Zn1 O2 C1 O2A 113(39) . . . . ?
Zn1 O2 C1 C2 166(11) . . . . ?
Zn1 N4 C27 C28 -177.6(17) . . . . ?
Zn1 N4 C31 C30 -180(2) . . . . ?
Zn2 O5 C13 O6 -20(4) . . . . ?
Zn2 O5 C13 O6A 4(3) . . . . ?
Zn2 O5 C13 C14 171.7(16) . . . . ?
Zn2 O3 C12 O4 -6(4) . . . . ?
Zn2 O3 C12 C5 173.9(19) . . . . ?
Zn2 O6 C13 O5 170(2) 3_566 . . . ?
Zn2 O6 C13 O6A 77(10) 3_566 . . . ?
Zn2 O6 C13 C14 -24(5) 3_566 . . . ?
Zn2 O6A C13 O5 -166(2) 3_566 . . . ?
Zn2 O6A C13 O6 -67(10) 3_566 . . . ?
Zn2 O6A C13 C14 27(5) 3_566 . . . ?
Zn2 N1 C25 N2 -167.0(18) 2_664 . . . ?
Zn2 N1 C26 N3 167.5(15) 2_664 . . . ?
O5 C13 C14 C19 -69(3) . . . . ?
O5 C13 C14 C15 117(2) . . . . ?
O3 C12 C5 C6 -59(4) . . . . ?
O3 C12 C5 C4 108(3) . . . . ?
O6 C13 C14 C19 123(3) . . . . ?
O6 C13 C14 C15 -51(4) . . . . ?
O4 C12 C5 C6 121(4) . . . . ?
O4 C12 C5 C4 -71(5) . . . . ?
O6A C13 C14 C19 98(3) . . . . ?
O6A C13 C14 C15 -76(4) . . . . ?
N2 N3 C28 C27 4(3) . . . . ?
N2 N3 C28 C29 -174(2) . . . . ?
N2 N3 C26 N1 2(3) . . . . ?
N3 N2 C25 N1 -1(3) . . . . ?
N3 C28 C29 C30 172(2) . . . . ?
N4 C27 C28 N3 -176(2) . . . . ?
N4 C27 C28 C29 1(4) . . . . ?
N4 C31 C30 N5 -171(4) . . . . ?
N4 C31 C30 N1A -171(4) . . . . ?
N4 C31 C30 C29 -6(5) . . . . ?
N6 N5 C32 N7 0.0 . . . . ?
N6 N5 C30 C29 36(7) . . . . ?
N6 N5 C30 C31 -159(4) . . . . ?
N5 N6 C33 N7 0.0 . . . . ?
N5 C32 N7 C33 0.0 . . . . ?
C32 N5 C30 C29 -145(4) . . . . ?
C32 N5 C30 C31 20(7) . . . . ?
C32 N7 C33 N6 0.0 . . . . ?
C33 N6 N5 C32 0.0 . . . . ?
C33 N6 N5 C30 179(7) . . . . ?
N1A N2A C33A N3A 0.0 . . . . ?
N2A N1A C32A N3A 0.0 . . . . ?
N2A N1A C30 C29 16(6) . . . . ?
N2A N1A C30 C31 -177(4) . . . . ?
N2A C33A N3A C32A 0.0 . . . . ?
C33A N3A C32A N1A 0.0 . . . . ?
C32A N1A N2A C33A 0.0 . . . . ?
C32A N1A C30 C29 169(4) . . . . ?
C32A N1A C30 C31 -24(7) . . . . ?
C13 C14 C19 C18 -177.8(18) . . . . ?
C13 C14 C19 C21A 9(3) . . . . ?
C13 C14 C15 C16 178.9(19) . . . . ?
C13 C14 C15 C21 -6(3) . . . . ?
C25 N2 N3 C28 179(2) . . . . ?
C25 N2 N3 C26 0(3) . . . . ?
C25 N1 C26 N3 -2(3) . . . . ?
C27 N4 C31 C30 1(4) . . . . ?
C27 C28 C29 C30 -6(4) . . . . ?
C28 N3 C26 N1 -178(2) . . . . ?
C28 C29 C30 N5 173(4) . . . . ?
C28 C29 C30 N1A 176(4) . . . . ?
C28 C29 C30 C31 9(4) . . . . ?
C17 C18 C19 C14 3(2) . . . . ?
C17 C18 C19 C21A 176(2) . . . . ?
C17 C16 C24 C23 -180(3) . . . . ?
C2 C3 C4 C11A -179(4) . . . . ?
C2 C3 C4 C5 13(6) . . . . ?
C2 C3 C8A C9A 170(6) . . . . ?
C2 C7 C6 C11 178(3) . . . . ?
C2 C7 C6 C5 -4(4) . . . . ?
C26 N3 C28 C27 -177(2) . . . . ?
C26 N3 C28 C29 5(4) . . . . ?
C26 N1 C25 N2 3(3) . . . . ?
C3 C2 C1 O1 39(4) . . . . ?
C3 C2 C1 O2A -142(5) . . . . ?
C3 C2 C1 O2 -154(5) . . . . ?
C3 C2 C7 C8 -176(3) . . . . ?
C3 C2 C7 C6 6(4) . . . . ?
C3 C4 C5 C6 -10(5) . . . . ?
C3 C4 C5 C12 -178(3) . . . . ?
C1 C2 C3 C4 173(3) . . . . ?
C1 C2 C3 C8A 6(6) . . . . ?
C1 C2 C7 C8 1(4) . . . . ?
C1 C2 C7 C6 -177(2) . . . . ?
C11A C4 C5 C6 -178(4) . . . . ?
C11A C4 C5 C12 14(5) . . . . ?
C14 C19 C21A C22A 173(2) . . . . ?
C14 C15 C16 C17 -5(3) . . . . ?
C14 C15 C16 C24 175(3) . . . . ?
C14 C15 C21 C22 -174(3) . . . . ?
C24A C18 C19 C14 -173(2) . . . . ?
C24A C18 C19 C21A 0.0 . . . . ?
C18 C17 C20 O8 -49(3) . . . . ?
C18 C17 C20 O7 129(2) . . . . ?
C18 C17 C16 C15 5(3) . . . . ?
C18 C17 C16 C24 -176(2) . . . . ?
C18 C24A C23A C22A 0.0 . . . . ?
C18 C19 C21A C22A 0.0 . . . . ?
C19 C14 C15 C16 6(3) . . . . ?
C19 C14 C15 C21 -179(2) . . . . ?
C19 C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C23A C24A C18 C17 -176(2) . . . . ?
C23A C24A C18 C19 0.0 . . . . ?
C10A C11A C4 C3 10(8) . . . . ?
C10A C11A C4 C5 178(6) . . . . ?
C10A C9A C8A C3 7(10) . . . . ?
C9 C8 C7 C2 -178(3) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C8 C7 C6 C5 178(4) . . . . ?
C7 C2 C3 C4 -10(5) . . . . ?
C7 C2 C3 C8A -177(4) . . . . ?
C7 C2 C1 O1 -137(2) . . . . ?
C7 C2 C1 O2A 42(5) . . . . ?
C7 C2 C1 O2 29(6) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 C5 C12 174(3) . . . . ?
C7 C6 C5 C4 6(5) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C5 C12 -8(4) . . . . ?
C11 C6 C5 C4 -176(3) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C20 C17 C18 C24A -3(3) . . . . ?
C20 C17 C18 C19 -179.4(18) . . . . ?
C20 C17 C16 C15 -179(2) . . . . ?
C20 C17 C16 C24 0(3) . . . . ?
C15 C14 C19 C18 -5(3) . . . . ?
C15 C14 C19 C21A -178(2) . . . . ?
C15 C16 C24 C23 0.0 . . . . ?
C16 C17 C18 C24A 172.9(19) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C16 C17 C20 O8 135(2) . . . . ?
C16 C17 C20 O7 -47(3) . . . . ?
C16 C15 C21 C22 0.0 . . . . ?
C16 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C15 0.0 . . . . ?
C21 C15 C16 C17 180(3) . . . . ?
C21 C15 C16 C24 0.0 . . . . ?
C4 C3 C8A C9A 3(7) . . . . ?
C4 C11A C10A C9A 0(11) . . . . ?
C31 N4 C27 C28 2(4) . . . . ?
C5 C6 C11 C10 -178(3) . . . . ?
C30 N5 C32 N7 -179(7) . . . . ?
C30 N1A N2A C33A 156(7) . . . . ?
C30 N1A C32A N3A -157(6) . . . . ?
C8A C3 C4 C11A -11(5) . . . . ?
C8A C3 C4 C5 -179(3) . . . . ?
C8A C9A C10A C11A -9(12) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(8)
2 0.07(8)

