# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_cpd-5b-e16prr56_sq
_database_code_depnum_ccdc_archive 'CCDC 1555064'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C148 H88 N16 O32 Zn8)'
_chemical_formula_sum            'C40 H29 N5 O9 Zn2'
_chemical_formula_weight         854.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Bright yellow'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.9269(10)
_cell_length_b                   23.8222(11)
_cell_length_c                   8.2020(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.821(3)
_cell_angle_gamma                90
_cell_volume                     4254.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13116
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3790
_cell_measurement_theta_min      3.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.185
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            74335
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6731
_reflns_number_total             9743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.778
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+11.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          
;
The asymmetric unit comprises 2 zinc centres, 
one dipyridylpyrazole ligand one full ndc ligand, 
2 independent ndc ligand halves and some diffuse 
solvent.
Solvent in lattice is diffuse and is estimated herein 
as 1 x DMF per ASU. This estimate is based on 
the pre-SQUEEZE evident electron density, in combination 
with the SQUEEZE output. The hydrogen which could have 
been attached to either N3 or N4 was ultimately included 
for the latter based on analysis of Uiso values for 
trials involving both nitrogens. The phenyl carbons in 
the 2 crystallographically independent ligand halves 
are subject to 50:50 disorder in one case and 65:35 
disorder in the other. This disorder was readily 
modelled by employing minimal restraints to assist 
convergence.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) C31(0.5)
 H31(0.5) C33(0.65) C34(0.65) H34(0.65) C35(0.65) C36(0.65) H36(0.65) C37(0.65)
 H37(0.65) C27A(0.5) C28A(0.5) H28A(0.5) C29A(0.5) C30A(0.5) H30A(0.5)
 C31A(0.5) H31A(0.5) C33A(0.35) C34A(0.35) H34A(0.35) C35A(0.35) H35A(0.35)
 C36A(0.35) C37A(0.35) H37A(0.35)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C4(H4A), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
  C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
 C28(H28), C29(H29), C31(H31), C34(H34), C36(H36), C37(H37), C28A(H28A),
 C30A(H30A), C31A(H31A), C34A(H34A), C35A(H35A), C37A(H37A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03071(2) 0.28759(2) 1.01819(5) 0.03369(16) Uani 1 1 d . . . . .
Zn2 Zn 0.45820(2) 0.28892(2) -0.01971(5) 0.03153(15) Uani 1 1 d . . . . .
O1 O 1.09826(12) 0.19428(14) 1.3923(3) 0.0365(7) Uani 1 1 d . . . . .
O2 O 1.05155(12) 0.21562(14) 1.1425(3) 0.0403(8) Uani 1 1 d . . . . .
O3 O 1.39115(12) 0.19318(13) 0.6086(3) 0.0348(7) Uani 1 1 d . . . . .
O4 O 1.43685(12) 0.21685(13) 0.8550(3) 0.0377(7) Uani 1 1 d . . . . .
O5 O 0.49304(16) 0.39376(15) -0.0156(5) 0.0588(10) Uani 1 1 d . . . . .
O6 O 0.45154(14) 0.33779(15) -0.2123(4) 0.0459(8) Uani 1 1 d . . . . .
O7 O 1.03790(13) 0.33700(15) 1.2108(4) 0.0462(8) Uani 1 1 d . . . . .
O8 O 0.99735(17) 0.39149(15) 1.0112(5) 0.0573(9) Uani 1 1 d . . . . .
N1 N 0.94884(13) 0.26669(15) 0.8965(4) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.53996(13) 0.26873(15) 0.1010(4) 0.0274(7) Uani 1 1 d . . . . .
N4 N 0.76929(16) 0.17021(16) 0.5508(5) 0.0433(9) Uani 1 1 d . . . . .
H4 H 0.7881 0.1407 0.5910 0.10(2) Uiso 1 1 calc R . . . .
N5 N 0.71885(16) 0.17021(16) 0.4431(5) 0.0437(9) Uani 1 1 d . . . . .
C1 C 1.09749(17) 0.20024(18) 1.2388(5) 0.0309(9) Uani 1 1 d . . . . .
C2 C 1.15696(16) 0.18717(17) 1.1721(4) 0.0280(8) Uani 1 1 d . . . . .
C3 C 1.21186(17) 0.18233(19) 1.2837(5) 0.0341(9) Uani 1 1 d . . . . .
H3 H 1.2095 0.1815 1.3961 0.041 Uiso 1 1 calc R . . . .
C4 C 1.26733(17) 0.17897(19) 1.2269(4) 0.0337(9) Uani 1 1 d . . . . .
H4A H 1.3028 0.1759 1.3007 0.040 Uiso 1 1 calc R . . . .
C5 C 1.27167(16) 0.18006(17) 1.0564(4) 0.0267(8) Uani 1 1 d . . . . .
C6 C 1.21719(16) 0.17966(17) 0.9448(4) 0.0261(8) Uani 1 1 d . . . . .
C7 C 1.15951(16) 0.18425(18) 1.0076(4) 0.0313(9) Uani 1 1 d . . . . .
H7 H 1.1234 0.1853 0.9355 0.038 Uiso 1 1 calc R . . . .
C8 C 1.22161(17) 0.17828(18) 0.7733(4) 0.0327(9) Uani 1 1 d . . . . .
H8 H 1.1863 0.1747 0.6992 0.039 Uiso 1 1 calc R . . . .
C9 C 1.27711(17) 0.18222(19) 0.7174(4) 0.0332(9) Uani 1 1 d . . . . .
H9 H 1.2794 0.1814 0.6050 0.040 Uiso 1 1 calc R . . . .
C10 C 1.33178(16) 0.18759(17) 0.8276(4) 0.0278(8) Uani 1 1 d . . . . .
C11 C 1.32908(16) 0.18463(17) 0.9938(4) 0.0294(8) Uani 1 1 d . . . . .
H11 H 1.3652 0.1856 1.0658 0.035 Uiso 1 1 calc R . . . .
C12 C 1.39080(16) 0.20057(18) 0.7604(4) 0.0292(8) Uani 1 1 d . . . . .
C13 C 0.91271(18) 0.30628(19) 0.8170(5) 0.0355(9) Uani 1 1 d . . . . .
H13 H 0.9243 0.3437 0.8291 0.043 Uiso 1 1 calc R . . . .
C14 C 0.85925(17) 0.29311(18) 0.7185(5) 0.0328(9) Uani 1 1 d . . . . .
H14 H 0.8352 0.3215 0.6663 0.039 Uiso 1 1 calc R . . . .
C15 C 0.84135(15) 0.23757(17) 0.6972(4) 0.0265(8) Uani 1 1 d . . . . .
C16 C 0.87809(17) 0.19680(19) 0.7807(5) 0.0345(9) Uani 1 1 d . . . . .
H16 H 0.8674 0.1591 0.7706 0.041 Uiso 1 1 calc R . . . .
C17 C 0.93106(17) 0.21313(18) 0.8796(5) 0.0329(9) Uani 1 1 d . . . . .
H17 H 0.9551 0.1856 0.9364 0.039 Uiso 1 1 calc R . . . .
C18 C 0.78607(16) 0.22304(17) 0.5867(4) 0.0283(8) Uani 1 1 d . . . . .
C19 C 0.74451(15) 0.25957(17) 0.4995(4) 0.0267(7) Uani 1 1 d . . . . .
H19 H 0.7447 0.2986 0.5011 0.032 Uiso 1 1 calc R . . . .
C20 C 0.70252(16) 0.22399(17) 0.4094(4) 0.0284(8) Uani 1 1 d . . . . .
C21 C 0.64736(16) 0.23880(17) 0.3000(4) 0.0264(8) Uani 1 1 d . . . . .
C22 C 0.62993(17) 0.29439(17) 0.2777(5) 0.0328(9) Uani 1 1 d . . . . .
H22 H 0.6543 0.3227 0.3291 0.039 Uiso 1 1 calc R . . . .
C23 C 0.57655(18) 0.30779(19) 0.1794(5) 0.0361(9) Uani 1 1 d . . . . .
H23 H 0.5654 0.3454 0.1669 0.043 Uiso 1 1 calc R . . . .
C24 C 0.55758(17) 0.21524(19) 0.1186(5) 0.0344(9) Uani 1 1 d . . . . .
H24 H 0.5332 0.1879 0.0624 0.041 Uiso 1 1 calc R . . . .
C25 C 0.61020(17) 0.19835(19) 0.2161(5) 0.0347(9) Uani 1 1 d . . . . .
H25 H 0.6206 0.1605 0.2255 0.042 Uiso 1 1 calc R . . . .
C26 C 0.47553(19) 0.3839(2) -0.1622(6) 0.0483(13) Uani 1 1 d . . . . .
C32 C 1.0147(2) 0.3834(2) 1.1569(6) 0.0485(12) Uani 1 1 d . . . . .
C27 C 0.4879(7) 0.4367(7) -0.2555(18) 0.044(3) Uani 0.5 1 d . . P A 1
C28 C 0.5103(6) 0.4902(5) -0.1924(13) 0.057(3) Uani 0.5 1 d . . P A 1
H28 H 0.5170 0.4957 -0.0795 0.068 Uiso 0.5 1 calc R . P A 1
C29 C 0.5217(6) 0.5323(4) -0.2937(12) 0.055(3) Uani 0.5 1 d . . P A 1
H29 H 0.5364 0.5665 -0.2506 0.067 Uiso 0.5 1 calc R . P A 1
C30 C 0.4886(9) 0.4755(8) -0.532(2) 0.044(4) Uani 0.5 1 d . . P A 1
C31 C 0.4767(5) 0.4306(5) -0.4232(16) 0.041(2) Uani 0.5 1 d . . P A 1
H31 H 0.4611 0.3968 -0.4668 0.050 Uiso 0.5 1 calc R . P A 1
C33 C 1.0065(5) 0.4347(5) 1.2595(14) 0.045(2) Uani 0.65 1 d . . P B 1
C34 C 1.0196(4) 0.4281(4) 1.4241(12) 0.0433(17) Uani 0.65 1 d . . P B 1
H34 H 1.0351 0.3941 1.4664 0.052 Uiso 0.65 1 calc R . P B 1
C35 C 1.0096(6) 0.4735(5) 1.5335(14) 0.044(3) Uani 0.65 1 d . . P B 1
C36 C 0.9766(5) 0.5317(4) 1.2948(10) 0.067(3) Uani 0.65 1 d . . P B 1
H36 H 0.9625 0.5657 1.2488 0.080 Uiso 0.65 1 calc R . P B 1
C37 C 0.9839(5) 0.4865(4) 1.1967(12) 0.062(2) Uani 0.65 1 d . . P B 1
H37 H 0.9734 0.4901 1.0839 0.074 Uiso 0.65 1 calc R . P B 1
C27A C 0.4803(5) 0.4201(6) -0.3163(18) 0.032(3) Uani 0.5 1 d . . P A 2
C28A C 0.5023(4) 0.4725(5) -0.2860(12) 0.038(2) Uani 0.5 1 d . . P A 2
H28A H 0.5137 0.4840 -0.1784 0.045 Uiso 0.5 1 calc R . P A 2
C29A C 0.5082(8) 0.5100(7) -0.4175(17) 0.037(3) Uani 0.5 1 d . . P A 2
C30A C 0.4680(5) 0.4360(4) -0.6088(11) 0.046(2) Uani 0.5 1 d . . P A 2
H30A H 0.4561 0.4233 -0.7150 0.056 Uiso 0.5 1 calc R . P A 2
C31A C 0.4622(4) 0.4022(5) -0.4777(11) 0.037(2) Uani 0.5 1 d . . P A 2
H31A H 0.4459 0.3663 -0.4956 0.045 Uiso 0.5 1 calc R . P A 2
C33A C 1.0129(7) 0.4171(8) 1.318(2) 0.031(3) Uani 0.35 1 d . . P B 2
C34A C 1.0303(6) 0.3988(7) 1.4803(16) 0.040(3) Uani 0.35 1 d . . P B 2
H34A H 1.0448 0.3624 1.4991 0.048 Uiso 0.35 1 calc R . P B 2
C35A C 1.0262(6) 0.4337(5) 1.6089(15) 0.039(3) Uani 0.35 1 d . . P B 2
H35A H 1.0347 0.4200 1.7154 0.046 Uiso 0.35 1 calc R . P B 2
C36A C 0.9910(10) 0.5082(8) 1.417(2) 0.040(5) Uani 0.35 1 d . . P B 2
C37A C 0.9954(6) 0.4707(8) 1.2895(18) 0.040(3) Uani 0.35 1 d . . P B 2
H37A H 0.9860 0.4828 1.1817 0.048 Uiso 0.35 1 calc R . P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0213(2) 0.0646(4) 0.0150(2) -0.0020(2) 0.00176(16) 0.0029(2)
Zn2 0.0225(2) 0.0571(3) 0.0146(2) 0.0027(2) 0.00084(16) -0.00301(19)
O1 0.0242(13) 0.068(2) 0.0182(13) 0.0036(13) 0.0058(10) 0.0001(13)
O2 0.0196(13) 0.080(2) 0.0211(14) 0.0097(14) 0.0038(10) 0.0119(13)
O3 0.0256(13) 0.061(2) 0.0176(13) -0.0060(13) 0.0027(10) -0.0004(12)
O4 0.0210(13) 0.069(2) 0.0231(14) -0.0101(14) 0.0027(10) -0.0092(13)
O5 0.054(2) 0.053(2) 0.065(2) 0.0148(18) -0.0125(17) -0.0096(17)
O6 0.0412(17) 0.066(2) 0.0307(16) 0.0130(15) 0.0046(13) -0.0010(16)
O7 0.0356(16) 0.072(2) 0.0306(16) -0.0134(16) 0.0039(12) 0.0014(16)
O8 0.061(2) 0.053(2) 0.054(2) -0.0137(18) -0.0074(17) 0.0057(17)
N1 0.0187(14) 0.054(2) 0.0148(14) 0.0006(14) 0.0028(11) 0.0065(14)
N2 0.0179(14) 0.0431(19) 0.0208(15) 0.0014(14) 0.0001(11) -0.0048(13)
N4 0.0361(19) 0.038(2) 0.053(2) 0.0019(18) -0.0051(16) 0.0038(16)
N5 0.0365(19) 0.044(2) 0.048(2) -0.0017(18) -0.0054(16) 0.0007(16)
C1 0.0226(17) 0.050(3) 0.0196(18) -0.0004(17) 0.0024(14) -0.0035(16)
C2 0.0248(18) 0.041(2) 0.0185(18) 0.0030(16) 0.0030(14) 0.0017(15)
C3 0.0258(18) 0.058(3) 0.0172(18) 0.0070(18) -0.0008(14) -0.0002(17)
C4 0.0262(18) 0.059(3) 0.0147(17) 0.0032(17) -0.0018(14) -0.0008(17)
C5 0.0225(17) 0.038(2) 0.0186(17) 0.0008(16) -0.0006(13) -0.0009(15)
C6 0.0224(17) 0.039(2) 0.0164(17) 0.0010(15) -0.0001(13) -0.0003(15)
C7 0.0214(17) 0.050(3) 0.0215(19) 0.0002(17) -0.0012(14) 0.0032(16)
C8 0.0254(18) 0.053(3) 0.0178(18) -0.0079(17) -0.0048(14) 0.0020(17)
C9 0.0281(19) 0.057(3) 0.0145(17) -0.0047(17) 0.0025(14) -0.0019(17)
C10 0.0258(18) 0.038(2) 0.0196(18) -0.0024(16) 0.0031(14) -0.0026(15)
C11 0.0257(18) 0.043(2) 0.0185(18) -0.0009(16) -0.0004(14) -0.0038(16)
C12 0.0237(17) 0.046(2) 0.0176(18) -0.0064(16) 0.0018(13) 0.0025(16)
C13 0.029(2) 0.038(2) 0.037(2) -0.0013(19) -0.0027(16) 0.0085(17)
C14 0.0225(18) 0.045(3) 0.029(2) -0.0010(18) -0.0039(15) 0.0119(16)
C15 0.0204(16) 0.040(2) 0.0203(18) 0.0024(16) 0.0072(13) 0.0034(15)
C16 0.0273(19) 0.043(2) 0.033(2) 0.0050(18) 0.0014(16) 0.0039(17)
C17 0.0232(18) 0.043(2) 0.032(2) 0.0103(18) 0.0002(15) 0.0068(16)
C18 0.0209(17) 0.043(2) 0.0220(18) 0.0033(16) 0.0050(14) 0.0016(15)
C19 0.0235(17) 0.035(2) 0.0219(17) -0.0020(17) 0.0052(13) 0.0003(15)
C20 0.0229(17) 0.042(2) 0.0205(18) 0.0014(16) 0.0046(14) 0.0013(15)
C21 0.0253(17) 0.041(2) 0.0136(16) -0.0011(16) 0.0044(13) 0.0001(15)
C22 0.0238(18) 0.037(2) 0.036(2) -0.0042(18) -0.0037(15) -0.0056(16)
C23 0.031(2) 0.042(2) 0.033(2) 0.0064(19) -0.0057(16) -0.0048(17)
C24 0.0249(18) 0.052(3) 0.026(2) -0.0097(18) 0.0011(15) -0.0075(17)
C25 0.0264(19) 0.040(2) 0.037(2) -0.0060(19) 0.0002(16) -0.0041(16)
C26 0.029(2) 0.063(3) 0.053(3) 0.031(3) 0.003(2) 0.003(2)
C32 0.033(2) 0.059(3) 0.054(3) -0.022(3) 0.007(2) 0.002(2)
C27 0.068(8) 0.043(10) 0.023(8) 0.007(6) 0.007(6) 0.004(7)
C28 0.104(9) 0.042(6) 0.023(5) 0.000(5) 0.002(5) -0.009(6)
C29 0.102(9) 0.034(5) 0.027(5) 0.006(5) -0.005(5) -0.014(5)
C30 0.061(7) 0.045(9) 0.028(9) 0.013(6) 0.007(6) -0.003(6)
C31 0.057(6) 0.033(6) 0.032(6) -0.007(5) -0.005(5) -0.002(5)
C33 0.058(5) 0.051(8) 0.026(6) 0.004(5) 0.001(4) 0.003(5)
C34 0.062(5) 0.037(5) 0.029(5) 0.001(4) 0.000(4) 0.003(4)
C35 0.065(5) 0.034(7) 0.030(6) -0.003(5) -0.008(4) -0.006(5)
C36 0.113(8) 0.045(5) 0.038(5) 0.004(4) -0.008(5) 0.013(5)
C37 0.095(7) 0.052(5) 0.035(5) -0.008(4) -0.004(4) 0.017(5)
C27A 0.032(4) 0.037(7) 0.026(8) 0.003(6) -0.004(5) -0.004(4)
C28A 0.051(5) 0.035(6) 0.026(5) -0.006(5) 0.000(4) -0.010(4)
C29A 0.048(6) 0.036(9) 0.025(9) 0.001(6) -0.004(6) -0.006(5)
C30A 0.065(6) 0.039(5) 0.029(5) -0.002(4) -0.016(4) -0.014(4)
C31A 0.049(5) 0.035(5) 0.026(5) 0.005(4) -0.003(4) -0.011(4)
C33A 0.041(7) 0.041(10) 0.010(9) 0.009(7) 0.000(6) -0.001(6)
C34A 0.054(8) 0.037(8) 0.027(7) 0.011(6) -0.002(5) 0.006(6)
C35A 0.066(8) 0.025(6) 0.024(6) -0.001(6) 0.005(5) 0.009(6)
C36A 0.062(9) 0.026(11) 0.026(12) -0.007(7) -0.020(8) -0.003(8)
C37A 0.048(8) 0.052(10) 0.019(7) 0.003(7) -0.007(5) 0.014(7)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.952(3) 4_565 ?
Zn1 O2 2.019(3) . ?
Zn1 O7 1.961(3) . ?
Zn1 N1 2.010(3) . ?
Zn2 O3 1.954(3) 4_465 ?
Zn2 O4 2.027(3) 1_454 ?
Zn2 O6 1.954(3) . ?
Zn2 N2 2.001(3) . ?
O1 Zn1 1.952(3) 4_566 ?
O1 C1 1.265(4) . ?
O2 C1 1.258(4) . ?
O3 Zn2 1.954(3) 4_666 ?
O3 C12 1.258(4) . ?
O4 Zn2 2.027(3) 1_656 ?
O4 C12 1.260(4) . ?
O5 C26 1.241(6) . ?
O6 C26 1.264(6) . ?
O7 C32 1.273(6) . ?
O8 C32 1.226(6) . ?
N1 C13 1.349(5) . ?
N1 C17 1.336(5) . ?
N2 C23 1.342(5) . ?
N2 C24 1.334(5) . ?
N4 H4 0.8600 . ?
N4 N5 1.331(5) . ?
N4 C18 1.334(5) . ?
N5 C20 1.350(5) . ?
C1 C2 1.506(5) . ?
C2 C3 1.428(5) . ?
C2 C7 1.359(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.413(5) . ?
C5 C6 1.416(5) . ?
C5 C11 1.419(5) . ?
C6 C7 1.425(5) . ?
C6 C8 1.422(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.353(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.419(5) . ?
C10 C11 1.373(5) . ?
C10 C12 1.498(5) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C15 C16 1.389(5) . ?
C15 C18 1.466(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(5) . ?
C20 C21 1.461(5) . ?
C21 C22 1.384(6) . ?
C21 C25 1.390(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.515(16) . ?
C26 C27A 1.544(15) . ?
C32 C33 1.508(13) . ?
C32 C33A 1.553(19) . ?
C27 C28 1.438(18) . ?
C27 C31 1.376(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.345(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.430(19) 3_664 ?
C30 C29 1.430(19) 3_664 ?
C30 C30 1.35(4) 3_664 ?
C30 C31 1.440(17) . ?
C31 H31 0.9300 . ?
C33 C34 1.355(11) . ?
C33 C37 1.404(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.437(13) . ?
C35 C35 1.42(2) 3_768 ?
C35 C36 1.410(13) 3_768 ?
C36 C35 1.410(13) 3_768 ?
C36 H36 0.9300 . ?
C36 C37 1.365(12) . ?
C37 H37 0.9300 . ?
C27A C28A 1.352(16) . ?
C27A C31A 1.402(15) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.418(17) . ?
C29A C29A 1.44(3) 3_664 ?
C29A C30A 1.395(19) 3_664 ?
C30A C29A 1.395(19) 3_664 ?
C30A H30A 0.9300 . ?
C30A C31A 1.362(13) . ?
C31A H31A 0.9300 . ?
C33A C34A 1.407(19) . ?
C33A C37A 1.35(2) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.354(18) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.44(2) 3_768 ?
C36A C35A 1.44(2) 3_768 ?
C36A C36A 1.43(4) 3_768 ?
C36A C37A 1.39(2) . ?
C37A H37A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 108.33(12) 4_565 . ?
O1 Zn1 O7 107.44(13) 4_565 . ?
O1 Zn1 N1 118.76(11) 4_565 . ?
O7 Zn1 O2 96.38(13) . . ?
O7 Zn1 N1 122.02(12) . . ?
N1 Zn1 O2 100.12(13) . . ?
O3 Zn2 O4 108.34(12) 4_465 1_454 ?
O3 Zn2 O6 108.46(13) 4_465 . ?
O3 Zn2 N2 118.25(12) 4_465 . ?
O6 Zn2 O4 95.98(13) . 1_454 ?
O6 Zn2 N2 121.31(13) . . ?
N2 Zn2 O4 100.76(13) . 1_454 ?
C1 O1 Zn1 125.5(2) . 4_566 ?
C1 O2 Zn1 132.9(3) . . ?
C12 O3 Zn2 126.6(2) . 4_666 ?
C12 O4 Zn2 133.9(3) . 1_656 ?
C26 O6 Zn2 105.4(3) . . ?
C32 O7 Zn1 104.5(3) . . ?
C13 N1 Zn1 120.4(3) . . ?
C17 N1 Zn1 121.3(3) . . ?
C17 N1 C13 118.1(3) . . ?
C23 N2 Zn2 121.3(3) . . ?
C24 N2 Zn2 120.9(2) . . ?
C24 N2 C23 117.5(3) . . ?
N5 N4 H4 125.3 . . ?
N5 N4 C18 109.4(4) . . ?
C18 N4 H4 125.3 . . ?
N4 N5 C20 108.4(3) . . ?
O1 C1 C2 115.4(3) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 119.7(3) . . ?
C3 C2 C1 119.0(3) . . ?
C7 C2 C1 120.8(3) . . ?
C7 C2 C3 120.1(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C11 121.8(3) . . ?
C6 C5 C11 118.9(3) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 C8 119.2(3) . . ?
C8 C6 C7 121.8(3) . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C8 H8 119.9 . . ?
C9 C8 C6 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C12 119.1(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 C12 121.1(3) . . ?
C5 C11 H11 119.7 . . ?
C10 C11 C5 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
O3 C12 O4 123.7(3) . . ?
O3 C12 C10 116.2(3) . . ?
O4 C12 C10 120.1(3) . . ?
N1 C13 H13 118.9 . . ?
N1 C13 C14 122.3(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 117.8(4) . . ?
C14 C15 C18 120.3(3) . . ?
C16 C15 C18 121.9(4) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
N1 C17 C16 122.7(4) . . ?
N1 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N4 C18 C15 123.0(4) . . ?
N4 C18 C19 109.2(3) . . ?
C19 C18 C15 127.7(4) . . ?
C18 C19 H19 128.0 . . ?
C18 C19 C20 104.0(3) . . ?
C20 C19 H19 128.0 . . ?
N5 C20 C19 109.0(3) . . ?
N5 C20 C21 122.3(4) . . ?
C19 C20 C21 128.6(4) . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 C25 117.5(3) . . ?
C25 C21 C20 122.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
N2 C23 C22 122.5(4) . . ?
N2 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N2 C24 H24 118.3 . . ?
N2 C24 C25 123.4(4) . . ?
C25 C24 H24 118.3 . . ?
C21 C25 H25 120.5 . . ?
C24 C25 C21 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
O5 C26 O6 123.3(4) . . ?
O5 C26 C27 106.1(7) . . ?
O5 C26 C27A 130.1(7) . . ?
O6 C26 C27 130.5(7) . . ?
O6 C26 C27A 106.5(6) . . ?
O7 C32 C33 125.4(6) . . ?
O7 C32 C33A 101.7(8) . . ?
O8 C32 O7 122.7(4) . . ?
O8 C32 C33 111.8(6) . . ?
O8 C32 C33A 135.5(8) . . ?
C28 C27 C26 128.9(11) . . ?
C31 C27 C26 113.2(12) . . ?
C31 C27 C28 117.8(12) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(11) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(11) . 3_664 ?
C30 C29 H29 120.0 3_664 . ?
C29 C30 C31 120.3(15) 3_664 . ?
C30 C30 C29 120.8(15) 3_664 3_664 ?
C30 C30 C31 118.9(18) 3_664 . ?
C27 C31 C30 121.2(13) . . ?
C27 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C34 C33 C32 115.9(10) . . ?
C34 C33 C37 119.4(11) . . ?
C37 C33 C32 124.6(8) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(10) . . ?
C35 C34 H34 119.8 . . ?
C35 C35 C34 119.1(13) 3_768 . ?
C36 C35 C34 121.9(10) 3_768 . ?
C36 C35 C35 118.8(12) 3_768 3_768 ?
C35 C36 H36 120.2 3_768 . ?
C37 C36 C35 119.6(9) . 3_768 ?
C37 C36 H36 120.2 . . ?
C33 C37 H37 118.8 . . ?
C36 C37 C33 122.5(9) . . ?
C36 C37 H37 118.8 . . ?
C28A C27A C26 115.0(11) . . ?
C28A C27A C31A 120.6(12) . . ?
C31A C27A C26 124.3(10) . . ?
C27A C28A H28A 119.8 . . ?
C27A C28A C29A 120.4(11) . . ?
C29A C28A H28A 119.8 . . ?
C28A C29A C29A 118.1(17) . 3_664 ?
C30A C29A C28A 122.0(12) 3_664 . ?
C30A C29A C29A 119.8(15) 3_664 3_664 ?
C29A C30A H30A 120.3 3_664 . ?
C31A C30A C29A 119.5(10) . 3_664 ?
C31A C30A H30A 120.3 . . ?
C27A C31A H31A 119.2 . . ?
C30A C31A C27A 121.5(10) . . ?
C30A C31A H31A 119.2 . . ?
C34A C33A C32 127.8(14) . . ?
C37A C33A C32 112.1(13) . . ?
C37A C33A C34A 119.9(15) . . ?
C33A C34A H34A 119.7 . . ?
C35A C34A C33A 120.7(14) . . ?
C35A C34A H34A 119.7 . . ?
C34A C35A H35A 119.5 . . ?
C34A C35A C36A 120.9(13) . 3_768 ?
C36A C35A H35A 119.5 3_768 . ?
C36A C36A C35A 116.2(19) 3_768 3_768 ?
C37A C36A C35A 123.2(17) . 3_768 ?
C37A C36A C36A 120(2) . 3_768 ?
C33A C37A C36A 121.6(15) . . ?
C33A C37A H37A 119.2 . . ?
C36A C37A H37A 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -4.6(6) 4_566 . . . ?
Zn1 O1 C1 C2 175.8(3) 4_566 . . . ?
Zn1 O2 C1 O1 107.8(4) . . . . ?
Zn1 O2 C1 C2 -72.5(5) . . . . ?
Zn1 O7 C32 O8 -4.7(6) . . . . ?
Zn1 O7 C32 C33 177.0(6) . . . . ?
Zn1 O7 C32 C33A 171.9(6) . . . . ?
Zn1 N1 C13 C14 173.3(3) . . . . ?
Zn1 N1 C17 C16 -172.4(3) . . . . ?
Zn2 O3 C12 O4 -6.1(6) 4_666 . . . ?
Zn2 O3 C12 C10 175.3(3) 4_666 . . . ?
Zn2 O4 C12 O3 110.2(4) 1_656 . . . ?
Zn2 O4 C12 C10 -71.2(5) 1_656 . . . ?
Zn2 O6 C26 O5 -6.0(6) . . . . ?
Zn2 O6 C26 C27 175.4(8) . . . . ?
Zn2 O6 C26 C27A 171.2(5) . . . . ?
Zn2 N2 C23 C22 172.9(3) . . . . ?
Zn2 N2 C24 C25 -172.4(3) . . . . ?
O1 C1 C2 C3 -14.4(6) . . . . ?
O1 C1 C2 C7 170.6(4) . . . . ?
O2 C1 C2 C3 165.9(4) . . . . ?
O2 C1 C2 C7 -9.1(6) . . . . ?
O5 C26 C27 C28 -4.9(16) . . . . ?
O5 C26 C27 C31 173.7(10) . . . . ?
O5 C26 C27A C28A -6.1(13) . . . . ?
O5 C26 C27A C31A 175.4(8) . . . . ?
O6 C26 C27 C28 173.8(10) . . . . ?
O6 C26 C27 C31 -7.6(16) . . . . ?
O6 C26 C27A C28A 176.9(8) . . . . ?
O6 C26 C27A C31A -1.6(12) . . . . ?
O7 C32 C33 C34 -7.0(12) . . . . ?
O7 C32 C33 C37 176.4(8) . . . . ?
O7 C32 C33A C34A -2.4(16) . . . . ?
O7 C32 C33A C37A 173.6(11) . . . . ?
O8 C32 C33 C34 174.5(7) . . . . ?
O8 C32 C33 C37 -2.1(12) . . . . ?
O8 C32 C33A C34A 173.5(11) . . . . ?
O8 C32 C33A C37A -10.5(18) . . . . ?
N1 C13 C14 C15 -0.6(6) . . . . ?
N2 C24 C25 C21 -0.5(6) . . . . ?
N4 N5 C20 C19 0.1(5) . . . . ?
N4 N5 C20 C21 -177.5(4) . . . . ?
N4 C18 C19 C20 -0.4(4) . . . . ?
N5 N4 C18 C15 -177.6(4) . . . . ?
N5 N4 C18 C19 0.5(5) . . . . ?
N5 C20 C21 C22 175.4(4) . . . . ?
N5 C20 C21 C25 -3.8(6) . . . . ?
C1 C2 C3 C4 -170.1(4) . . . . ?
C1 C2 C7 C6 171.2(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C2 C7 C6 -3.7(6) . . . . ?
C3 C4 C5 C6 -5.6(6) . . . . ?
C3 C4 C5 C11 170.9(4) . . . . ?
C4 C5 C6 C7 6.7(6) . . . . ?
C4 C5 C6 C8 -177.3(4) . . . . ?
C4 C5 C11 C10 -177.7(4) . . . . ?
C5 C6 C7 C2 -2.0(6) . . . . ?
C5 C6 C8 C9 -5.7(6) . . . . ?
C6 C5 C11 C10 -1.2(6) . . . . ?
C6 C8 C9 C10 0.2(7) . . . . ?
C7 C2 C3 C4 4.9(7) . . . . ?
C7 C6 C8 C9 170.3(4) . . . . ?
C8 C6 C7 C2 -178.0(4) . . . . ?
C8 C9 C10 C11 4.8(7) . . . . ?
C8 C9 C10 C12 -170.8(4) . . . . ?
C9 C10 C11 C5 -4.3(6) . . . . ?
C9 C10 C12 O3 -16.0(6) . . . . ?
C9 C10 C12 O4 165.3(4) . . . . ?
C11 C5 C6 C7 -170.0(4) . . . . ?
C11 C5 C6 C8 6.1(6) . . . . ?
C11 C10 C12 O3 168.5(4) . . . . ?
C11 C10 C12 O4 -10.2(6) . . . . ?
C12 C10 C11 C5 171.2(4) . . . . ?
C13 N1 C17 C16 1.8(6) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C13 C14 C15 C18 -177.2(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C14 C15 C18 N4 174.3(4) . . . . ?
C14 C15 C18 C19 -3.4(6) . . . . ?
C15 C16 C17 N1 -0.9(6) . . . . ?
C15 C18 C19 C20 177.6(4) . . . . ?
C16 C15 C18 N4 -4.2(6) . . . . ?
C16 C15 C18 C19 178.1(4) . . . . ?
C17 N1 C13 C14 -1.0(6) . . . . ?
C18 N4 N5 C20 -0.3(5) . . . . ?
C18 C15 C16 C17 177.9(4) . . . . ?
C18 C19 C20 N5 0.2(4) . . . . ?
C18 C19 C20 C21 177.6(4) . . . . ?
C19 C20 C21 C22 -1.6(6) . . . . ?
C19 C20 C21 C25 179.1(4) . . . . ?
C20 C21 C22 C23 -177.4(4) . . . . ?
C20 C21 C25 C24 177.9(4) . . . . ?
C21 C22 C23 N2 -0.6(6) . . . . ?
C22 C21 C25 C24 -1.4(6) . . . . ?
C23 N2 C24 C25 1.8(6) . . . . ?
C24 N2 C23 C22 -1.2(6) . . . . ?
C25 C21 C22 C23 1.9(6) . . . . ?
C26 C27 C28 C29 176.6(12) . . . . ?
C26 C27 C31 C30 -177.0(12) . . . . ?
C26 C27A C28A C29A -179.3(11) . . . . ?
C26 C27A C31A C30A -179.5(9) . . . . ?
C32 C33 C34 C35 -176.0(8) . . . . ?
C32 C33 C37 C36 179.2(9) . . . . ?
C32 C33A C34A C35A 179.7(12) . . . . ?
C32 C33A C37A C36A -179.6(14) . . . . ?
C27 C26 C27A C28A 4.6(16) . . . . ?
C27 C26 C27A C31A -174(3) . . . . ?
C27 C28 C29 C30 0(2) . . . 3_664 ?
C28 C27 C31 C30 2(2) . . . . ?
C29 C30 C31 C27 178.2(14) 3_664 . . . ?
C30 C30 C31 C27 0(3) 3_664 . . . ?
C31 C27 C28 C29 -2(2) . . . . ?
C33 C32 C33A C34A -172(3) . . . . ?
C33 C32 C33A C37A 3.8(14) . . . . ?
C33 C34 C35 C35 -4.9(19) . . . 3_768 ?
C33 C34 C35 C36 -179.1(10) . . . 3_768 ?
C34 C33 C37 C36 2.7(16) . . . . ?
C35 C36 C37 C33 -1.8(17) 3_768 . . . ?
C37 C33 C34 C35 0.8(15) . . . . ?
C27A C26 C27 C28 -176(3) . . . . ?
C27A C26 C27 C31 2.3(13) . . . . ?
C27A C28A C29A C29A -2(3) . . . 3_664 ?
C27A C28A C29A C30A -178.5(13) . . . 3_664 ?
C28A C27A C31A C30A 2.1(17) . . . . ?
C29A C30A C31A C27A -0.6(17) 3_664 . . . ?
C31A C27A C28A C29A -0.8(18) . . . . ?
C33A C32 C33 C34 5.3(15) . . . . ?
C33A C32 C33 C37 -171(3) . . . . ?
C33A C34A C35A C36A -5(2) . . . 3_768 ?
C34A C33A C37A C36A -3(2) . . . . ?
C35A C36A C37A C33A 178.6(16) 3_768 . . . ?
C36A C36A C37A C33A 4(4) 3_768 . . . ?
C37A C33A C34A C35A 4(2) . . . . ?



_shelx_res_file                  
;
TITL
CELL 0.71073 21.926899 23.822176 8.202049 90 96.8205 90
ZERR 2 0.000953 0.001129 0.000247 0 0.0034 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Zn
UNIT 160 116 20 36 8

L.S. 5 0 114
PLAN  20
FREE Zn1 C32
FREE Zn2 C26
MORE -1
BOND $H
CONF
ABIN
fmap 2
acta 52
SHEL 999 0.77
OMIT 4 1 1
OMIT 4 3 1
OMIT 2 1 1
OMIT 6 3 1
OMIT 6 1 1
REM <olex2.extras>
REM <HklSrc "%.\\e16prr56.hkl">
REM </olex2.extras>

WGHT    0.071300   11.436599
FVAR       1.77766
ZN1   5    1.030709    0.287591    1.018192    11.00000    0.02131    0.06464 =
         0.01502   -0.00202    0.00176    0.00291
ZN2   5    0.458197    0.288916   -0.019711    11.00000    0.02252    0.05710 =
         0.01464    0.00270    0.00084   -0.00301
O1    4    1.098264    0.194278    1.392310    11.00000    0.02420    0.06785 =
         0.01824    0.00364    0.00578    0.00012
O2    4    1.051553    0.215618    1.142548    11.00000    0.01959    0.08044 =
         0.02113    0.00974    0.00384    0.01188
O3    4    1.391151    0.193177    0.608576    11.00000    0.02559    0.06114 =
         0.01765   -0.00597    0.00274   -0.00040
O4    4    1.436849    0.216851    0.855042    11.00000    0.02097    0.06911 =
         0.02315   -0.01010    0.00273   -0.00916
O5    4    0.493044    0.393761   -0.015553    11.00000    0.05422    0.05279 =
         0.06478    0.01480   -0.01253   -0.00958
O6    4    0.451538    0.337788   -0.212350    11.00000    0.04123    0.06589 =
         0.03074    0.01296    0.00461   -0.00097
O7    4    1.037900    0.337002    1.210760    11.00000    0.03556    0.07233 =
         0.03059   -0.01341    0.00394    0.00144
O8    4    0.997348    0.391492    1.011237    11.00000    0.06132    0.05272 =
         0.05449   -0.01374   -0.00738    0.00570
N1    3    0.948837    0.266691    0.896467    11.00000    0.01865    0.05401 =
         0.01476    0.00062    0.00282    0.00649
N2    3    0.539958    0.268731    0.100983    11.00000    0.01788    0.04313 =
         0.02076    0.00136    0.00009   -0.00478
N4    3    0.769285    0.170207    0.550773    11.00000    0.03606    0.03791 =
         0.05349    0.00189   -0.00515    0.00378
AFIX  43
H4    2    0.788128    0.140744    0.590953    11.00000    0.09918
AFIX   0
N5    3    0.718848    0.170208    0.443108    11.00000    0.03653    0.04364 =
         0.04833   -0.00169   -0.00544    0.00068
C1    1    1.097486    0.200238    1.238842    11.00000    0.02263    0.05041 =
         0.01960   -0.00042    0.00242   -0.00350
C2    1    1.156955    0.187175    1.172074    11.00000    0.02477    0.04077 =
         0.01847    0.00301    0.00301    0.00169
C3    1    1.211861    0.182333    1.283678    11.00000    0.02584    0.05849 =
         0.01722    0.00705   -0.00084   -0.00020
AFIX  43
H3    2    1.209545    0.181483    1.396135    11.00000   -1.20000
AFIX   0
C4    1    1.267331    0.178967    1.226902    11.00000    0.02624    0.05926 =
         0.01470    0.00321   -0.00177   -0.00076
AFIX  43
H4A   2    1.302804    0.175913    1.300708    11.00000   -1.20000
AFIX   0
C5    1    1.271666    0.180063    1.056435    11.00000    0.02249    0.03812 =
         0.01864    0.00079   -0.00063   -0.00085
C6    1    1.217192    0.179663    0.944830    11.00000    0.02235    0.03906 =
         0.01635    0.00102   -0.00010   -0.00026
C7    1    1.159508    0.184252    1.007583    11.00000    0.02144    0.05017 =
         0.02151    0.00018   -0.00117    0.00319
AFIX  43
H7    2    1.123417    0.185252    0.935546    11.00000   -1.20000
AFIX   0
C8    1    1.221611    0.178277    0.773259    11.00000    0.02537    0.05310 =
         0.01784   -0.00786   -0.00479    0.00195
AFIX  43
H8    2    1.186266    0.174651    0.699243    11.00000   -1.20000
AFIX   0
C9    1    1.277106    0.182220    0.717415    11.00000    0.02812    0.05687 =
         0.01454   -0.00471    0.00252   -0.00188
AFIX  43
H9    2    1.279439    0.181397    0.604964    11.00000   -1.20000
AFIX   0
C10   1    1.331777    0.187587    0.827581    11.00000    0.02580    0.03824 =
         0.01957   -0.00244    0.00314   -0.00259
C11   1    1.329080    0.184632    0.993752    11.00000    0.02570    0.04318 =
         0.01850   -0.00089   -0.00045   -0.00380
AFIX  43
H11   2    1.365164    0.185631    1.065821    11.00000   -1.20000
AFIX   0
C12   1    1.390803    0.200570    0.760364    11.00000    0.02373    0.04615 =
         0.01764   -0.00640    0.00178    0.00249
C13   1    0.912714    0.306277    0.817036    11.00000    0.02935    0.03840 =
         0.03705   -0.00132   -0.00270    0.00848
AFIX  43
H13   2    0.924261    0.343750    0.829148    11.00000   -1.20000
AFIX   0
C14   1    0.859253    0.293107    0.718492    11.00000    0.02253    0.04524 =
         0.02900   -0.00101   -0.00386    0.01192
AFIX  43
H14   2    0.835218    0.321504    0.666323    11.00000   -1.20000
AFIX   0
C15   1    0.841348    0.237567    0.697206    11.00000    0.02044    0.03977 =
         0.02031    0.00244    0.00722    0.00341
C16   1    0.878089    0.196800    0.780703    11.00000    0.02730    0.04304 =
         0.03258    0.00500    0.00141    0.00392
AFIX  43
H16   2    0.867405    0.159072    0.770588    11.00000   -1.20000
AFIX   0
C17   1    0.931059    0.213131    0.879622    11.00000    0.02322    0.04287 =
         0.03182    0.01030    0.00022    0.00685
AFIX  43
H17   2    0.955095    0.185647    0.936379    11.00000   -1.20000
AFIX   0
C18   1    0.786070    0.223042    0.586677    11.00000    0.02094    0.04257 =
         0.02200    0.00325    0.00503    0.00157
C19   1    0.744507    0.259565    0.499548    11.00000    0.02351    0.03537 =
         0.02186   -0.00198    0.00518    0.00029
AFIX  43
H19   2    0.744698    0.298601    0.501077    11.00000   -1.20000
AFIX   0
C20   1    0.702519    0.223993    0.409440    11.00000    0.02287    0.04230 =
         0.02049    0.00137    0.00456    0.00134
C21   1    0.647364    0.238804    0.299980    11.00000    0.02533    0.04083 =
         0.01358   -0.00113    0.00443    0.00006
C22   1    0.629927    0.294390    0.277705    11.00000    0.02384    0.03712 =
         0.03568   -0.00415   -0.00370   -0.00562
AFIX  43
H22   2    0.654276    0.322715    0.329150    11.00000   -1.20000
AFIX   0
C23   1    0.576550    0.307789    0.179423    11.00000    0.03095    0.04212 =
         0.03287    0.00637   -0.00571   -0.00479
AFIX  43
H23   2    0.565442    0.345358    0.166946    11.00000   -1.20000
AFIX   0
C24   1    0.557578    0.215241    0.118605    11.00000    0.02489    0.05228 =
         0.02550   -0.00974    0.00113   -0.00746
AFIX  43
H24   2    0.533202    0.187876    0.062362    11.00000   -1.20000
AFIX   0
C25   1    0.610203    0.198351    0.216150    11.00000    0.02638    0.03965 =
         0.03710   -0.00597    0.00016   -0.00415
AFIX  43
H25   2    0.620552    0.160532    0.225484    11.00000   -1.20000
AFIX   0
C26   1    0.475531    0.383852   -0.162208    11.00000    0.02871    0.06258 =
         0.05316    0.03071    0.00340    0.00277
C32   1    1.014685    0.383355    1.156916    11.00000    0.03330    0.05865 =
         0.05419   -0.02200    0.00728    0.00168
PART 1
C27   1    0.487902    0.436746   -0.255493    10.50000    0.06797    0.04279 =
         0.02279    0.00737    0.00739    0.00401
C28   1    0.510283    0.490151   -0.192450    10.50000    0.10390    0.04221 =
         0.02273    0.00014    0.00206   -0.00852
AFIX  43
H28   2    0.516974    0.495680   -0.079496    10.50000   -1.20000
AFIX   0
C29   1    0.521733    0.532271   -0.293676    10.50000    0.10194    0.03406 =
         0.02733    0.00614   -0.00477   -0.01376
AFIX  43
H29   2    0.536372    0.566471   -0.250558    10.50000   -1.20000
AFIX   0
C30   1    0.488610    0.475546   -0.532372    10.50000    0.06080    0.04464 =
         0.02761    0.01335    0.00661   -0.00269
C31   1    0.476677    0.430584   -0.423199    10.50000    0.05731    0.03294 =
         0.03154   -0.00731   -0.00546   -0.00152
AFIX  43
H31   2    0.461098    0.396760   -0.466818    10.50000   -1.20000
AFIX   0
C33   1    1.006528    0.434743    1.259524    10.65000    0.05785    0.05053 =
         0.02579    0.00371    0.00073    0.00300
C34   1    1.019570    0.428146    1.424060    10.65000    0.06209    0.03743 =
         0.02916    0.00116    0.00000    0.00320
AFIX  43
H34   2    1.035067    0.394121    1.466376    10.65000   -1.20000
AFIX   0
C35   1    1.009580    0.473455    1.533547    10.65000    0.06529    0.03374 =
         0.02989   -0.00320   -0.00769   -0.00641
C36   1    0.976554    0.531679    1.294849    10.65000    0.11282    0.04549 =
         0.03835    0.00361   -0.00797    0.01305
AFIX  43
H36   2    0.962516    0.565653    1.248779    10.65000   -1.20000
AFIX   0
C37   1    0.983855    0.486487    1.196660    10.65000    0.09524    0.05156 =
         0.03516   -0.00767   -0.00412    0.01738
AFIX  43
H37   2    0.973419    0.490109    1.083901    10.65000   -1.20000
AFIX   0
PART 0
PART 2
C27A  1    0.480252    0.420060   -0.316332    10.50000    0.03224    0.03710 =
         0.02572    0.00308   -0.00393   -0.00424
C28A  1    0.502289    0.472494   -0.286042    10.50000    0.05133    0.03450 =
         0.02633   -0.00607   -0.00040   -0.01024
AFIX  43
H28A  2    0.513652    0.484034   -0.178400    10.50000   -1.20000
AFIX   0
C29A  1    0.508175    0.510001   -0.417505    10.50000    0.04802    0.03626 =
         0.02491    0.00063   -0.00393   -0.00620
C30A  1    0.467979    0.436018   -0.608760    10.50000    0.06525    0.03946 =
         0.02913   -0.00230   -0.01563   -0.01392
AFIX  43
H30A  2    0.456117    0.423257   -0.714953    10.50000   -1.20000
AFIX   0
C31A  1    0.462204    0.402154   -0.477659    10.50000    0.04916    0.03484 =
         0.02611    0.00521   -0.00310   -0.01056
AFIX  43
H31A  2    0.445914    0.366333   -0.495589    10.50000   -1.20000
AFIX   0
C33A  1    1.012879    0.417081    1.318305    10.35000    0.04137    0.04137 =
         0.00987    0.00939    0.00049   -0.00147
C34A  1    1.030329    0.398811    1.480252    10.35000    0.05391    0.03687 =
         0.02701    0.01113   -0.00186    0.00611
AFIX  43
H34A  2    1.044826    0.362419    1.499122    10.35000   -1.20000
AFIX   0
C35A  1    1.026240    0.433653    1.608908    10.35000    0.06649    0.02548 =
         0.02350   -0.00125    0.00509    0.00900
AFIX  43
H35A  2    1.034680    0.419981    1.715404    10.35000   -1.20000
AFIX   0
C36A  1    0.991049    0.508235    1.416973    10.35000    0.06197    0.02557 =
         0.02649   -0.00693   -0.02024   -0.00320
C37A  1    0.995375    0.470657    1.289546    10.35000    0.04799    0.05175 =
         0.01869    0.00335   -0.00712    0.01416
AFIX  43
H37A  2    0.985952    0.482795    1.181731    10.35000   -1.20000
AFIX   0
HKLF 4

REM
REM R1 =  0.0677 for    6731 Fo > 4sig(Fo)  and  0.0943 for all    9743 data
REM    551 parameters refined using      0 restraints

END

WGHT      0.0713     11.4473

REM Highest difference peak  1.778,  deepest hole -0.818,  1-sigma level  0.101
Q1    1   0.5063  0.2842 -0.0007  11.00000  0.05    1.78
Q2    1   1.0801  0.2917  1.0312  11.00000  0.05    1.66
Q3    1   1.0022  0.2869  1.0096  11.00000  0.05    1.33
Q4    1   0.4299  0.2924 -0.0201  11.00000  0.05    1.20
Q5    1   1.0495  0.3104  0.9720  11.00000  0.05    0.72
Q6    1   1.0521  0.2996  1.0895  11.00000  0.05    0.68
Q7    1   1.0253  0.3622  1.5197  11.00000  0.05    0.63
Q8    1   0.7145  0.2468  0.4643  11.00000  0.05    0.56
Q9    1   0.4533  0.3635 -0.5299  11.00000  0.05    0.54
Q10   1   0.9006  0.2106  0.8562  11.00000  0.05    0.52
Q11   1   1.0426  0.2705  0.9811  11.00000  0.05    0.50
Q12   1   0.5992  0.2987  0.2569  11.00000  0.05    0.49
Q13   1   1.0215  0.2094  1.1471  11.00000  0.05    0.48
Q14   1   0.8088  0.2306  0.6524  11.00000  0.05    0.46
Q15   1   1.2426  0.1791  1.0202  11.00000  0.05    0.46
Q16   1   0.7756  0.2463  0.5481  11.00000  0.05    0.46
Q17   1   0.8821  0.2985  0.7888  11.00000  0.05    0.46
Q18   1   1.3589  0.1999  0.7814  11.00000  0.05    0.45
Q19   1   1.1903  0.1698  0.9645  11.00000  0.05    0.45
Q20   1   1.3417  0.1732  0.9089  11.00000  0.05    0.45
;
_shelx_res_checksum              27941

_shelx_fab_file                  
;
    4    0    0    -80.76      0.00
    5    0    0     -1.15      0.00
    6    0    0    156.65      0.00
    7    0    0     -1.30      0.00
    8    0    0    -56.39      0.00
    9    0    0      1.38      0.00
   10    0    0    -33.71      0.00
   11    0    0      1.18      0.00
   12    0    0     48.67      0.00
   13    0    0     -3.25      0.00
   14    0    0    -17.07      0.00
   15    0    0      2.23      0.00
   16    0    0     -6.65      0.00
   17    0    0      0.04      0.00
   18    0    0      9.62      0.00
   19    0    0     -1.41      0.00
   20    0    0     -1.88      0.00
   21    0    0      1.61      0.00
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    5    1   10     -0.20      0.00
    6    1   10      0.13      0.00
  -12    2   10      4.35      0.00
  -11    2   10     -2.37      0.00
  -10    2   10     -0.46      0.00
   -9    2   10      2.76      0.00
   -8    2   10     -1.63      0.00
   -7    2   10      2.25      0.00
   -6    2   10      0.09      0.00
   -5    2   10     -1.54      0.00
   -4    2   10     -0.29      0.00
   -3    2   10     -3.42      0.00
   -2    2   10      0.79      0.00
   -1    2   10      1.74      0.00
    0    2   10     -0.04      0.00
    1    2   10      1.57      0.00
    2    2   10     -0.20      0.00
    3    2   10      0.04      0.00
    4    2   10      0.36      0.00
    5    2   10     -2.03      0.00
    6    2   10     -0.60      0.00
  -12    3   10     -4.54      0.00
  -11    3   10     -0.41      0.00
  -10    3   10      1.33      0.00
   -9    3   10      0.77      0.00
   -8    3   10      1.73      0.00
   -7    3   10      1.04      0.00
   -6    3   10     -1.55      0.00
   -5    3   10     -2.40      0.00
   -4    3   10      0.08      0.00
   -3    3   10      0.86      0.00
   -2    3   10      2.17      0.00
   -1    3   10      0.81      0.00
    0    3   10     -1.91      0.00
    1    3   10     -0.48      0.00
    2    3   10      0.47      0.00
    3    3   10      0.08      0.00
    4    3   10     -0.56      0.00
    5    3   10     -0.40      0.00
    6    3   10      0.45      0.00
  -12    4   10      2.99      0.00
  -11    4   10     -1.89      0.00
  -10    4   10     -1.07      0.00
   -9    4   10      0.79      0.00
   -8    4   10     -0.76      0.00
   -7    4   10      2.03      0.00
   -6    4   10      0.79      0.00
   -5    4   10     -1.76      0.00
   -4    4   10     -0.82      0.00
   -3    4   10     -1.42      0.00
   -2    4   10      0.21      0.00
   -1    4   10      1.96      0.00
    0    4   10     -0.12      0.00
    1    4   10     -0.06      0.00
    2    4   10      1.25      0.00
    3    4   10     -0.17      0.00
    4    4   10     -0.73      0.00
    5    4   10     -0.60      0.00
  -11    5   10     -0.10      0.00
  -10    5   10     -0.12      0.00
   -9    5   10      0.15      0.00
   -8    5   10      1.64      0.00
   -7    5   10      1.14      0.00
   -6    5   10     -0.39      0.00
   -5    5   10     -1.41      0.00
   -4    5   10     -1.76      0.00
   -3    5   10      0.03      0.00
   -2    5   10      4.51      0.00
   -1    5   10      0.88      0.00
    0    5   10     -3.51      0.00
    1    5   10     -0.78      0.00
    2    5   10     -0.34      0.00
    3    5   10      0.40      0.00
    4    5   10      0.68      0.00
    5    5   10     -0.18      0.00
  -11    6   10     -0.73      0.00
  -10    6   10     -0.90      0.00
   -9    6   10     -0.59      0.00
   -8    6   10     -0.29      0.00
   -7    6   10      1.12      0.00
   -6    6   10      1.38      0.00
   -5    6   10     -1.50      0.00
   -4    6   10     -0.82      0.00
   -3    6   10     -0.16      0.00
   -2    6   10     -0.95      0.00
   -1    6   10      3.51      0.00
    0    6   10      0.68      0.00
    1    6   10     -1.91      0.00
    2    6   10      1.36      0.00
    3    6   10     -1.77      0.00
    4    6   10     -0.94      0.00
  -10    7   10     -1.48      0.00
   -9    7   10     -0.67      0.00
   -8    7   10      0.60      0.00
   -7    7   10      0.77      0.00
   -6    7   10      1.26      0.00
   -5    7   10      0.52      0.00
   -4    7   10     -3.15      0.00
   -3    7   10     -0.57      0.00
   -2    7   10      4.97      0.00
   -1    7   10      0.01      0.00
    0    7   10     -3.54      0.00
    1    7   10     -0.68      0.00
    2    7   10     -0.24      0.00
    3    7   10      0.71      0.00
    4    7   10      0.92      0.00
   -9    8   10     -0.49      0.00
   -8    8   10     -0.14      0.00
   -7    8   10     -0.43      0.00
   -6    8   10      1.10      0.00
   -5    8   10     -1.10      0.00
   -4    8   10     -0.53      0.00
   -3    8   10      0.49      0.00
   -2    8   10     -1.24      0.00
   -1    8   10      4.34      0.00
    0    8   10      1.36      0.00
    1    8   10     -2.86      0.00
    2    8   10      0.37      0.00
    3    8   10     -2.47      0.00
   -8    9   10     -0.03      0.00
   -7    9   10      0.35      0.00
   -6    9   10      1.36      0.00
   -5    9   10      1.40      0.00
   -4    9   10     -2.80      0.00
   -3    9   10     -0.56      0.00
   -2    9   10      3.16      0.00
   -1    9   10     -0.92      0.00
    0    9   10     -2.00      0.00
    1    9   10     -0.14      0.00
    2    9   10      0.85      0.00
   -6   10   10      0.27      0.00
   -5   10   10     -1.00      0.00
   -4   10   10     -0.39      0.00
   -3   10   10      0.91      0.00
   -2   10   10     -0.36      0.00
   -1   10   10      3.02      0.00
    0   10   10      0.93      0.00
    1    0    0     -3.18      0.00
    2    0    0   -240.51      0.00
    3    0    0      4.62      0.00
    1    1    0     34.96      0.00
    2    1    0     -0.26      0.00
    3    1    0     -7.69      0.00
    0    2    0    339.99      0.00
    1    2    0     -2.16      0.00
    2    2    0   -179.39      0.00
    1    3    0     64.46      0.00
    2    3    0     -0.77      0.00
   28    5    0     -0.25      0.00
   23   18    0     -0.32      0.00
   21   21    0      0.16      0.00
   20   22    0      1.05      0.00
   19   23    0     -1.17      0.00
   18   24    0      0.78      0.00
   14   27    0     -1.36      0.00
   10   29    0      4.79      0.00
    7   30    0     -1.30      0.00
   -2    1    1     -1.72      0.00
   -1    1    1     -0.12      0.00
    0    1    1     -7.41      0.00
    1    1    1     -1.96      0.00
   28    1    1     -2.48      0.00
   -1    2    1    -27.26      0.00
    0    2    1     -1.85      0.00
    1    2    1     41.22      0.00
  -28    6    1      0.04      0.00
   27    8    1      0.50      0.00
  -27   10    1      0.31      0.00
   26   11    1     -0.56      0.00
  -26   13    1     -0.64      0.00
  -25   15    1      0.45      0.00
  -24   17    1      0.44      0.00
   22   19    1     -0.48      0.00
  -21   21    1      1.93      0.00
  -18   24    1      2.31      0.00
  -17   25    1      3.18      0.00
   15   26    1      1.13      0.00
  -14   27    1      1.86      0.00
  -10   29    1     -1.29      0.00
   -7   30    1      0.91      0.00
   27    0    2     -0.59      0.00
   27    3    2      0.28      0.00
   27    4    2     -1.17      0.00
  -28    6    2      2.04      0.00
   26    9    2     -1.19      0.00
  -27   10    2      0.15      0.00
   25   12    2      2.44      0.00
  -25   15    2      1.56      0.00
   23   16    2      0.82      0.00
  -20   22    2      1.30      0.00
  -19   23    2      0.81      0.00
   14   26    2      0.43      0.00
   -9   29    2      0.67      0.00
    8   29    2      1.06      0.00
   -6   30    2     -0.88      0.00
    4   30    2      1.83      0.00
  -28    3    3      0.93      0.00
  -28    4    3     -3.72      0.00
   26    4    3      2.72      0.00
  -27    9    3     -1.89      0.00
   25    9    3      0.90      0.00
   24   12    3     -0.80      0.00
  -25   14    3      0.26      0.00
   23   14    3     -0.16      0.00
  -24   16    3      0.35      0.00
   22   16    3      0.71      0.00
  -22   19    3     -2.09      0.00
   20   19    3     -0.40      0.00
  -17   24    3      1.10      0.00
   14   25    3      0.87      0.00
  -10   28    3      1.21      0.00
   -7   29    3      2.89      0.00
    5   29    3     -2.10      0.00
   25    0    4     -1.85      0.00
   25    1    4     -0.17      0.00
   25    2    4     -1.22      0.00
  -27    6    4      0.13      0.00
   24    8    4     -1.24      0.00
  -26   10    4     -0.26      0.00
   23   11    4      1.28      0.00
   20   17    4      1.36      0.00
  -21   19    4     -1.21      0.00
  -17   23    4      0.30      0.00
   10   26    4      1.53      0.00
    8   27    4     -1.11      0.00
   -7   28    4      0.86      0.00
    5   28    4     -0.11      0.00
   23    5    5     -0.40      0.00
  -26    6    5      1.96      0.00
   22    9    5     -0.53      0.00
  -25   10    5     -0.48      0.00
   21   12    5      0.89      0.00
   20   14    5     -0.19      0.00
  -22   16    5     -0.50      0.00
   18   17    5      2.32      0.00
   12   23    5      0.98      0.00
  -12   25    5      1.23      0.00
   -6   27    5      0.63      0.00
    3   27    5      2.75      0.00
  -25    0    6     -0.24      0.00
  -25    4    6     -0.13      0.00
  -25    5    6     -0.13      0.00
   21    6    6     -0.91      0.00
  -24    9    6      0.46      0.00
   20    9    6      0.99      0.00
  -23   11    6      0.58      0.00
  -22   13    6      0.08      0.00
  -21   15    6      0.39      0.00
  -20   16    6      0.29      0.00
  -19   17    6      0.51      0.00
  -18   18    6     -0.43      0.00
  -17   19    6      0.13      0.00
   14   19    6     -0.99      0.00
  -16   20    6      0.81      0.00
  -15   21    6     -0.91      0.00
  -14   22    6     -1.58      0.00
   10   22    6      0.06      0.00
  -10   24    6      0.88      0.00
   -7   25    6      0.28      0.00
    3   25    6     -2.19      0.00
   19    3    7     -0.20      0.00
   19    4    7      2.13      0.00
  -23    6    7      0.55      0.00
   18    8    7     -0.40      0.00
  -22    9    7     -2.92      0.00
  -20   13    7      0.06      0.00
  -19   14    7      0.14      0.00
   15   14    7     -0.42      0.00
  -18   15    7      1.58      0.00
  -18   16    7      1.41      0.00
  -17   16    7      1.56      0.00
  -17   17    7      1.37      0.00
  -16   17    7     -1.55      0.00
  -16   18    7     -0.76      0.00
  -15   18    7     -1.42      0.00
  -14   19    7      0.79      0.00
  -13   20    7      0.65      0.00
    9   20    7     -0.98      0.00
  -12   21    7      0.86      0.00
    5   22    7      0.21      0.00
   -6   23    7      0.12      0.00
    2   23    7     -0.49      0.00
   16    3    8     -1.65      0.00
  -21    4    8      0.58      0.00
   16    4    8      1.15      0.00
   15    7    8      1.62      0.00
  -20    8    8     -0.72      0.00
  -19   10    8     -0.61      0.00
   14   10    8     -1.61      0.00
  -17   13    8     -1.23      0.00
   12   13    8     -0.15      0.00
  -15   15    8      1.12      0.00
  -14   16    8     -0.54      0.00
  -13   17    8     -1.76      0.00
  -12   17    8      1.35      0.00
    8   17    8      0.15      0.00
  -11   18    8      0.77      0.00
  -10   19    8     -1.18      0.00
    5   19    8     -2.38      0.00
   -7   20    8      0.08      0.00
    2   20    8      0.74      0.00
  -18    1    9      2.81      0.00
  -18    2    9     -1.26      0.00
  -18    3    9      1.27      0.00
   12    4    9     -0.02      0.00
  -17    6    9      0.91      0.00
   11    7    9      1.57      0.00
   10    9    9      0.20      0.00
  -15   10    9     -0.02      0.00
    8   12    9      1.02      0.00
    7   13    9     -0.58      0.00
  -11   14    9      3.18      0.00
  -10   15    9      0.38      0.00
   -9   15    9     -0.73      0.00
    4   15    9     -0.08      0.00
   -7   16    9      0.80      0.00
    2   16    9     -4.23      0.00
  -13    0   10     -1.16      0.00
    7    0   10      1.13      0.00
  -13    1   10     -0.05      0.00
    7    1   10      0.11      0.00
  -13    2   10     -0.64      0.00
  -13    3   10     -0.16      0.00
    6    4   10     -0.79      0.00
  -12    5   10     -2.42      0.00
    6    5   10      0.50      0.00
    5    6   10      1.18      0.00
  -11    7   10     -0.19      0.00
  -10    8   10     -0.45      0.00
    4    8   10     -0.50      0.00
   -9    9   10     -0.80      0.00
   -7   10   10     -1.32      0.00
    1   10   10     -2.41      0.00
   -5   11   10      0.88      0.00
   -4   11   10     -1.67      0.00
   -3   11   10     -0.55      0.00
   -2   11   10      1.24      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version = 110516)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.250  0.512  0.021       367       102 ' '
   2  0.250  0.988  0.003       367       102 ' '
   3  0.750  0.012  0.007       367       102 ' '
   4  0.750  0.488  0.035       367       102 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    0    0     0.935
    2    0    0     1.871
    3    0    0     2.807
    1    1    0     1.267
    2    1    0     2.057
    3    1    0     2.934
    0    2    0     1.710
    1    2    0     1.949
    2    2    0     2.535
    1    3    0     2.730
    2    3    0     3.175
   -2    1    1     3.062
   -1    1    1     2.703
    0    1    1     2.643
    1    1    1     2.901
   -1    2    1     3.082
    0    2    1     3.030
    1    2    1     3.258
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details

TITL
CELL   21.9269   23.8222    8.2021     90.00     96.82     90.00
SPGR P21/c
# Solvent Accessible Volume =      1467
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.749 0.399 0.479 !       2.79 eA-3
C102 0.336 0.506 0.047 !       2.72 eA-3
C103 0.157 0.057 0.486 !       2.56 eA-3
C104 0.818 0.439 0.061 !       2.50 eA-3
C105 0.169 0.957 0.550 !       2.42 eA-3
C106 0.834 1.003 0.373 !       2.39 eA-3
C107 0.342 0.952 0.408 !       2.35 eA-3
C108 0.337 0.055 0.481 !       2.30 eA-3
C109 0.166 0.509 0.951 !       2.28 eA-3
C110 0.330 0.999 0.403 !       2.26 eA-3
Q111 0.428 0.214 0.463 !       2.06 eA-3
Q112 0.327 0.580 0.201 !       1.92 eA-3
C113 0.673 0.469 0.813 !       1.89 eA-3
Q114 1.001 0.220 0.492 !       1.84 eA-3
Q115 0.677 0.437 0.932 !       1.80 eA-3
C116 0.179 0.984 0.364 !       1.79 eA-3
Q117 0.505 0.212 0.504 !       1.68 eA-3
C118 0.324 0.021 0.225 !       1.56 eA-3
C119 0.817 0.429 0.204 !       1.50 eA-3
C120 0.835 0.982 0.190 !       1.47 eA-3
C121 0.827 0.031 0.133 !       1.39 eA-3
Q122 0.952 0.697 0.022 !       1.35 eA-3
C123 0.828 0.513 0.589 !       1.32 eA-3
C124 0.256 0.934 0.068 !       1.31 eA-3
C125 0.256 0.566 0.478 !       1.30 eA-3
C126 0.797 0.525 0.183 !       1.28 eA-3
Q127 0.075 0.293 0.060 !       1.28 eA-3
C128 0.299 0.470 0.517 !       1.25 eA-3
C129 0.156 0.554 0.466 !       1.20 eA-3
C130 0.336 0.536 0.566 !       1.18 eA-3
C131 0.679 0.467 0.314 !       1.17 eA-3
C132 0.328 0.985 0.107 !       1.17 eA-3
C133 0.663 0.454 0.666 !       1.17 eA-3
Q134 0.048 0.203 0.591 !       1.15 eA-3
Q135 0.078 0.225 0.520 !       1.13 eA-3
C136 0.337 0.933 0.974 !       1.10 eA-3
C137 0.157 0.944 0.079 !       1.08 eA-3
C138 0.842 0.485 0.485 !       1.08 eA-3
C139 0.331 0.498 0.290 !       1.08 eA-3
C140 0.173 0.546 0.242 !       1.07 eA-3
C141 0.821 0.057-0.003 !       1.07 eA-3
C142 0.822 0.550 0.770 !       1.07 eA-3
C143 0.343 0.976 0.898 !       1.06 eA-3
C144 0.330 0.967 0.963 !       1.04 eA-3
C145 0.719 0.479 0.518 !       1.03 eA-3
C146 0.693 0.020 0.190 !       1.03 eA-3
C147 0.821 0.523 0.501 !       0.99 eA-3
Q148 0.524 0.802 0.435 !       0.96 eA-3
C149 0.158 0.947 0.191 !       0.94 eA-3
C150 0.328 0.482 0.442 !       0.94 eA-3
C151 0.343 0.496 0.534 !       0.94 eA-3
C152 0.273 0.986 0.042 !       0.91 eA-3
C153 0.727 0.014 0.958 !       0.91 eA-3
C154 0.291 0.987 0.350 !       0.90 eA-3
C155 0.743 0.016 1.015 !       0.90 eA-3
C156 0.228 0.515 0.565 !       0.89 eA-3
Q157 0.962 0.481 0.188 !       0.87 eA-3
Q158 0.250 0.791 0.022 !       0.86 eA-3
Q159 0.854 0.528 0.447 !       0.84 eA-3
Q160 0.264 0.829 0.471 !       0.84 eA-3
C161 0.301 0.468 0.800 !       0.84 eA-3
C162 0.289 0.494 0.022 !       0.83 eA-3
Q163 0.049 0.264-0.009 !       0.81 eA-3
C164 0.338 0.933 0.098 !       0.80 eA-3
C165 0.843 0.558 0.584 !       0.80 eA-3
C166 0.655 0.391 0.498 !       0.78 eA-3
C167 0.179 0.582 0.399 !       0.77 eA-3
Q168 0.713 0.249 0.976 !       0.77 eA-3
Q169 0.141 0.048-0.006 !       0.76 eA-3
Q170 0.515 0.993 0.682 !       0.75 eA-3
C171 0.159 0.495 0.599 !       0.74 eA-3
Q172 0.874 0.687 0.310 !       0.74 eA-3
Q173 0.901 0.290 0.336 !       0.73 eA-3
C174 0.291 0.014 0.745 !       0.72 eA-3
C175 0.842 0.409 0.512 !       0.72 eA-3
C176 0.842 0.096 0.988 !       0.72 eA-3
Q177 0.882 0.195 0.292 !       0.71 eA-3
Q178 0.143 1.001 0.180 !       0.71 eA-3
C179 0.282 0.946 0.529 !       0.71 eA-3
Q180 0.359 0.032 0.858 !       0.71 eA-3
C181 0.700 0.517 0.851 !       0.71 eA-3
Q182 0.811 0.929 0.236 !       0.71 eA-3
Q183 0.978 0.712 0.338 !       0.70 eA-3
Q184 0.821 0.889 0.176 !       0.69 eA-3
C185 0.789 0.980 0.460 !       0.69 eA-3
Q186 0.147 0.054 0.119 !       0.69 eA-3
Q187 0.468 0.220 0.409 !       0.69 eA-3
C188 0.275 0.016 0.620 !       0.67 eA-3
Q189 0.591 0.780 0.148 !       0.66 eA-3
C190 0.626 0.426 0.511 !       0.65 eA-3
Q191 0.888 0.513 0.383 !       0.65 eA-3
C192 0.626 0.082 0.989 !       0.65 eA-3
Q193 0.814 0.675 0.557 !       0.65 eA-3
Q194 0.118 0.890 0.118 !       0.64 eA-3
C195 0.742 0.492 0.039 !       0.63 eA-3
Q196 0.931 0.803 0.809 !       0.63 eA-3
Q197 0.533 0.907 0.502 !       0.62 eA-3
Q198 0.452 0.138 0.952 !       0.62 eA-3
Q199 0.225 0.333 0.344 !       0.62 eA-3
;

_shelx_fab_checksum              49256

#===end
####################################################################### 
# 
# 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_cpd-4-db592sc3_sq
_database_code_depnum_ccdc_archive 'CCDC 1555062'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H32 N8 O8 Zn2, 1.0(C3 H7 N O)'
_chemical_formula_sum            'C47 H39 N9 O9 Zn2'
_chemical_formula_weight         1004.61
_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 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3260 1.3880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.040(6)
_cell_length_b                   29.598(17)
_cell_length_c                   17.153(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.762(5)
_cell_angle_gamma                90
_cell_volume                     4971(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12052
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29660
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7182
_reflns_number_total             8676
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+6.2198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2075
_refine_special_details          
;
The motif contains 2 zincs, 2 isophthalate anions 
and 2 dipyridylpyrazole ligands plus some solvent. 
Atoms C11A-C14A and C16 exhibited disorder in a 
75:25 ratio. Restraints placed on ADPs of atoms 
with less than 100% occupancy. 
An ordered DMF moiety present
in the asymmetric unit, with half occupancy, 
could be modelled with some confidence. However, 
residual electron density suggested additional 
diffuse solvent content which was treated with 
PLATON-SQUEEZE. This has been included here as 
an additional 1/2 molecule of DMF per asymmetric 
unit, based on the pre-SQUEEZE difference 
Fourier map, and the PLATON calculations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C45
 1.2 with sigma of 0.005
 C45-C47 \\sim C45-C46
 with sigma of 0.02
 N9-C47 \\sim N9-C46
 with sigma of 0.005
3. Restrained planarity
 C10, C11, C12, C13, C14, C15, C16
 with sigma of 0.1
 C10, C11A, C12A, C13A, C14A, C15, C16A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C14 \\sim C13 \\sim C12 \\sim C16A
\\sim C16: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.03 and sigma for terminal
atoms of 0.06
Uanis(N9) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(C10) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(C11) = Uanis(C11A)
5. Others
 Fixed Sof: O9(0.5) N9(0.5) C11(0.25) C12(0.25) H12(0.25) C13(0.25) C14(0.25)
 H14(0.25) C16(0.25) H16A(0.25) H16B(0.25) H16C(0.25) C45(0.5) H45(0.5)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 C11A(0.75) C12A(0.75) H12A(0.75) C13A(0.75) C14A(0.75) H14A(0.75) C16A(0.75)
 H16D(0.75) H16E(0.75) H16F(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C3(H3A), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C12A(H12A), C14A(H14A)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C16A(H16D,H16E,H16F)
;
_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 0.10792(4) 0.07612(2) 0.63896(3) 0.03211(19) Uani 1 1 d . . . . .
Zn2 Zn -0.13122(4) 0.07668(2) 0.79758(3) 0.03143(19) Uani 1 1 d . . . . .
O1 O -0.0867(3) 0.07152(10) 0.57441(17) 0.0370(7) Uani 1 1 d . . . . .
O2 O -0.1748(3) 0.06036(11) 0.68061(16) 0.0400(7) Uani 1 1 d . . . . .
O3 O -0.6783(3) 0.07556(11) 0.64457(18) 0.0443(8) Uani 1 1 d . . . . .
O4 O -0.8105(3) 0.06444(13) 0.5264(2) 0.0518(9) Uani 1 1 d . . . . .
O5 O -0.3369(3) 0.07794(12) 0.80366(19) 0.0479(9) Uani 1 1 d . . . . .
O6 O -0.2113(3) 0.09295(13) 0.92253(19) 0.0494(8) Uani 1 1 d . . . . .
O7 O -0.8503(3) 0.09274(12) 0.76051(17) 0.0416(7) Uani 1 1 d . . . . .
O8 O -0.9397(3) 0.08517(11) 0.86708(18) 0.0394(7) Uani 1 1 d . . . . .
O9 O 0.3940(11) -0.2195(3) 0.9564(5) 0.112(5) Uani 0.5 1 d D U P . .
N1 N 0.1102(3) 0.00584(13) 0.6690(2) 0.0335(8) Uani 1 1 d . . . . .
N2 N 0.2181(5) -0.14139(16) 0.8150(3) 0.0584(12) Uani 1 1 d . . . . .
N3 N 0.2201(5) -0.18740(17) 0.8213(3) 0.0637(13) Uani 1 1 d . . . . .
H3 H 0.2623 -0.2021 0.8642 0.076 Uiso 1 1 calc R . . . .
N4 N 0.1338(4) -0.35123(13) 0.7252(2) 0.0390(8) Uani 1 1 d . . . . .
N5 N -0.1029(3) 0.00562(13) 0.8265(2) 0.0362(8) Uani 1 1 d . . . . .
N6 N 0.0426(4) -0.14650(14) 0.9636(2) 0.0468(10) Uani 1 1 d . . . . .
H6 H 0.0932 -0.1275 0.9970 0.056 Uiso 1 1 calc R . . . .
N7 N 0.0461(5) -0.19120(16) 0.9742(2) 0.0546(11) Uani 1 1 d . . . . .
N8 N -0.0948(4) -0.35105(14) 0.8809(2) 0.0437(9) Uani 1 1 d . . . . .
N9 N 0.4941(11) -0.2086(4) 1.0920(7) 0.099(4) Uani 0.5 1 d D U P . .
C1 C -0.1846(4) 0.06454(14) 0.6069(2) 0.0299(8) Uani 1 1 d . . . . .
C2 C -0.3240(4) 0.06147(16) 0.5539(2) 0.0338(9) Uani 1 1 d . . . . .
C3 C -0.3397(4) 0.05708(18) 0.4713(3) 0.0430(11) Uani 1 1 d . . . . .
H3A H -0.2606 0.0559 0.4495 0.052 Uiso 1 1 calc R . . . .
C4 C -0.4674(4) 0.0544(2) 0.4204(3) 0.0483(12) Uani 1 1 d . . . . .
C5 C -0.5830(4) 0.05815(19) 0.4549(3) 0.0472(12) Uani 1 1 d . . . . .
H5 H -0.6719 0.0574 0.4212 0.057 Uiso 1 1 calc R . . . .
C6 C -0.5691(4) 0.06293(17) 0.5368(3) 0.0393(10) Uani 1 1 d . . . . .
C7 C -0.4395(4) 0.06457(16) 0.5866(2) 0.0349(9) Uani 1 1 d . . . . .
H7 H -0.4294 0.0678 0.6427 0.042 Uiso 1 1 calc R . . . .
C8 C -0.6950(4) 0.06771(17) 0.5705(3) 0.0404(10) Uani 1 1 d . . . . .
C9 C -0.4826(5) 0.0483(2) 0.3315(3) 0.0637(16) Uani 1 1 d . . . . .
H9A H -0.3997 0.0590 0.3159 0.096 Uiso 1 1 calc GR . . . .
H9B H -0.5613 0.0658 0.3028 0.096 Uiso 1 1 calc GR . . . .
H9C H -0.4966 0.0163 0.3179 0.096 Uiso 1 1 calc GR . . . .
C10 C -0.5819(4) 0.08868(17) 0.8565(2) 0.0402(10) Uani 1 1 d . U . . .
H10 H -0.5896 0.0918 0.8006 0.048 Uiso 1 1 calc R . . A 1
C11 C -0.461(5) 0.0823(9) 0.903(3) 0.0705(18) Uani 0.25 1 d . . P B 1
C12 C -0.444(2) 0.0671(10) 0.9826(14) 0.080(2) Uani 0.25 1 d . U P B 1
H12 H -0.3541 0.0633 1.0137 0.097 Uiso 0.25 1 calc R . P B 1
C13 C -0.560(2) 0.0570(12) 1.0194(13) 0.083(2) Uani 0.25 1 d . U P B 1
C14 C -0.685(2) 0.0677(12) 0.9659(14) 0.084(2) Uani 0.25 1 d . U P B 1
H14 H -0.7660 0.0592 0.9816 0.100 Uiso 0.25 1 calc R . P B 1
C15 C -0.7010(4) 0.0910(2) 0.8872(3) 0.0524(13) Uani 1 1 d . U . . .
C16 C -0.554(2) 0.0391(11) 1.1050(12) 0.085(3) Uani 0.25 1 d . U P B 1
H16A H -0.4830 0.0159 1.1181 0.127 Uiso 0.25 1 calc GR . P B 1
H16B H -0.6426 0.0260 1.1076 0.127 Uiso 0.25 1 calc GR . P B 1
H16C H -0.5328 0.0640 1.1432 0.127 Uiso 0.25 1 calc GR . P B 1
C17 C -0.3258(4) 0.08684(18) 0.8761(3) 0.0442(11) Uani 1 1 d . . . . .
C18 C -0.8407(4) 0.08974(15) 0.8334(2) 0.0318(8) Uani 1 1 d . . . . .
C19 C 0.0373(4) -0.02640(15) 0.6227(2) 0.0337(9) Uani 1 1 d . . . . .
H19 H -0.0212 -0.0175 0.5736 0.040 Uiso 1 1 calc R . . . .
C20 C 0.0432(5) -0.07127(16) 0.6427(3) 0.0399(10) Uani 1 1 d . . . . .
H20 H -0.0088 -0.0928 0.6076 0.048 Uiso 1 1 calc R . . . .
C21 C 0.1266(4) -0.08527(16) 0.7155(3) 0.0385(10) Uani 1 1 d . . . . .
C22 C 0.1988(4) -0.05210(16) 0.7639(3) 0.0392(10) Uani 1 1 d . . . . .
H22 H 0.2543 -0.0599 0.8144 0.047 Uiso 1 1 calc R . . . .
C23 C 0.1904(4) -0.00794(16) 0.7388(3) 0.0383(10) Uani 1 1 d . . . . .
H23 H 0.2436 0.0140 0.7723 0.046 Uiso 1 1 calc R . . . .
C24 C 0.1427(5) -0.13263(18) 0.7417(3) 0.0457(11) Uani 1 1 d . . . . .
C25 C 0.0937(5) -0.17301(17) 0.7021(3) 0.0469(11) Uani 1 1 d . . . . .
H25 H 0.0348 -0.1759 0.6508 0.056 Uiso 1 1 calc R . . . .
C26 C 0.1494(5) -0.20784(18) 0.7538(3) 0.0500(12) Uani 1 1 d . . . . .
C27 C 0.1417(5) -0.25676(19) 0.7456(3) 0.0508(12) Uani 1 1 d . . . . .
C28 C 0.0673(6) -0.27720(19) 0.6762(3) 0.0530(13) Uani 1 1 d . . . . .
H28 H 0.0174 -0.2590 0.6340 0.064 Uiso 1 1 calc R . . . .
C29 C 0.0655(5) -0.32305(18) 0.6682(3) 0.0481(12) Uani 1 1 d . . . . .
H29 H 0.0136 -0.3358 0.6202 0.058 Uiso 1 1 calc R . . . .
C30 C 0.2044(6) -0.33205(18) 0.7917(3) 0.0536(13) Uani 1 1 d . . . . .
H30 H 0.2529 -0.3511 0.8328 0.064 Uiso 1 1 calc R . . . .
C31 C 0.2111(6) -0.28568(19) 0.8044(3) 0.0605(15) Uani 1 1 d . . . . .
H31 H 0.2630 -0.2738 0.8532 0.073 Uiso 1 1 calc R . . . .
C32 C -0.1645(4) -0.02791(16) 0.7793(3) 0.0402(10) Uani 1 1 d . . . . .
H32 H -0.2222 -0.0200 0.7294 0.048 Uiso 1 1 calc R . . . .
C33 C -0.1493(5) -0.07302(17) 0.7987(3) 0.0442(11) Uani 1 1 d . . . . .
H33 H -0.1956 -0.0952 0.7627 0.053 Uiso 1 1 calc R . . . .
C34 C -0.0652(4) -0.08601(16) 0.8717(3) 0.0364(9) Uani 1 1 d . . . . .
C35 C 0.0022(5) -0.05164(18) 0.9199(3) 0.0483(12) Uani 1 1 d . . . . .
H35 H 0.0630 -0.0586 0.9692 0.058 Uiso 1 1 calc R . . . .
C36 C -0.0196(5) -0.00726(18) 0.8957(3) 0.0469(12) Uani 1 1 d . . . . .
H36 H 0.0269 0.0156 0.9300 0.056 Uiso 1 1 calc R . . . .
C37 C -0.0472(5) -0.13336(18) 0.8957(3) 0.0438(11) Uani 1 1 d . . . . .
C38 C -0.1040(5) -0.17299(18) 0.8595(3) 0.0467(12) Uani 1 1 d . . . . .
H38 H -0.1696 -0.1758 0.8105 0.056 Uiso 1 1 calc R . . . .
C39 C -0.0443(5) -0.20767(18) 0.9103(3) 0.0489(12) Uani 1 1 d . . . . .
C40 C -0.0653(6) -0.25701(18) 0.9014(3) 0.0523(13) Uani 1 1 d . . . . .
C41 C -0.1513(6) -0.2750(2) 0.8354(4) 0.0665(17) Uani 1 1 d . . . . .
H41 H -0.2025 -0.2558 0.7954 0.080 Uiso 1 1 calc R . . . .
C42 C -0.1629(6) -0.3217(2) 0.8276(4) 0.0646(17) Uani 1 1 d . . . . .
H42 H -0.2232 -0.3334 0.7814 0.078 Uiso 1 1 calc R . . . .
C43 C -0.0105(5) -0.33339(18) 0.9450(3) 0.0477(12) Uani 1 1 d . . . . .
H43 H 0.0402 -0.3535 0.9836 0.057 Uiso 1 1 calc R . . . .
C44 C 0.0068(6) -0.28773(18) 0.9578(3) 0.0540(13) Uani 1 1 d . . . . .
H44 H 0.0674 -0.2769 1.0047 0.065 Uiso 1 1 calc R . . . .
C45 C 0.3927(15) -0.2107(5) 1.0244(6) 0.109(6) Uani 0.5 1 d D U P . .
H45 H 0.3045 -0.2039 1.0328 0.130 Uiso 0.5 1 calc R . P . .
C46 C 0.472(2) -0.2029(6) 1.1729(8) 0.106(6) Uani 0.5 1 d D U P . .
H46A H 0.5392 -0.1817 1.2026 0.158 Uiso 0.5 1 calc GR . P . .
H46B H 0.4814 -0.2322 1.2002 0.158 Uiso 0.5 1 calc GR . P . .
H46C H 0.3796 -0.1911 1.1699 0.158 Uiso 0.5 1 calc GR . P . .
C47 C 0.6378(16) -0.2136(6) 1.0899(12) 0.106(5) Uani 0.5 1 d D U P . .
H47A H 0.6480 -0.2116 1.0345 0.160 Uiso 0.5 1 calc GR . P . .
H47B H 0.6710 -0.2430 1.1123 0.160 Uiso 0.5 1 calc GR . P . .
H47C H 0.6910 -0.1895 1.1215 0.160 Uiso 0.5 1 calc GR . P . .
C11A C -0.4534(15) 0.0930(3) 0.9096(8) 0.0705(18) Uani 0.75 1 d . U P B 2
C12A C -0.4440(6) 0.0998(4) 0.9903(4) 0.0790(18) Uani 0.75 1 d . U P B 2
H12A H -0.3565 0.1026 1.0251 0.095 Uiso 0.75 1 calc R . P B 2
C13A C -0.5625(7) 0.1028(4) 1.0220(4) 0.0843(17) Uani 0.75 1 d . U P B 2
C14A C -0.6880(7) 0.1003(4) 0.9694(4) 0.0815(19) Uani 0.75 1 d . U P B 2
H14A H -0.7682 0.1051 0.9891 0.098 Uiso 0.75 1 calc R . P B 2
C16A C -0.5513(8) 0.1068(5) 1.1112(5) 0.102(2) Uani 0.75 1 d . U P B 2
H16D H -0.6140 0.1303 1.1216 0.152 Uiso 0.75 1 calc GR . P B 2
H16E H -0.4574 0.1150 1.1375 0.152 Uiso 0.75 1 calc GR . P B 2
H16F H -0.5751 0.0779 1.1323 0.152 Uiso 0.75 1 calc GR . P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0154(2) 0.0464(4) 0.0340(3) 0.00021(18) 0.00442(18) -0.00045(17)
Zn2 0.0164(2) 0.0453(4) 0.0322(3) 0.00073(18) 0.00466(18) 0.00034(17)
O1 0.0155(12) 0.056(2) 0.0401(15) 0.0058(13) 0.0066(11) -0.0016(11)
O2 0.0272(14) 0.061(2) 0.0316(14) -0.0009(13) 0.0067(11) 0.0028(13)
O3 0.0247(14) 0.071(2) 0.0402(16) -0.0039(14) 0.0140(12) -0.0024(13)
O4 0.0157(13) 0.089(3) 0.0514(18) -0.0071(17) 0.0095(13) -0.0029(14)
O5 0.0256(15) 0.081(3) 0.0403(16) -0.0037(15) 0.0153(13) 0.0008(14)
O6 0.0223(14) 0.078(2) 0.0466(17) -0.0022(16) 0.0053(13) -0.0010(14)
O7 0.0327(15) 0.058(2) 0.0323(14) -0.0067(13) 0.0031(12) 0.0035(13)
O8 0.0190(13) 0.058(2) 0.0413(15) 0.0019(13) 0.0069(11) -0.0020(12)
O9 0.156(10) 0.062(6) 0.069(5) -0.017(4) -0.081(6) 0.062(6)
N1 0.0190(15) 0.046(2) 0.0363(17) -0.0012(15) 0.0085(13) 0.0044(13)
N2 0.052(3) 0.049(3) 0.065(3) -0.003(2) -0.008(2) 0.003(2)
N3 0.064(3) 0.055(3) 0.060(3) 0.003(2) -0.012(2) 0.001(2)
N4 0.0322(18) 0.044(2) 0.0401(18) 0.0022(16) 0.0063(14) -0.0041(15)
N5 0.0279(17) 0.049(2) 0.0313(16) 0.0025(15) 0.0069(14) 0.0000(15)
N6 0.055(2) 0.043(3) 0.0383(18) -0.0010(16) 0.0008(17) 0.0003(18)
N7 0.059(3) 0.049(3) 0.047(2) -0.0019(18) -0.0060(19) 0.007(2)
N8 0.037(2) 0.044(3) 0.047(2) -0.0008(17) 0.0012(16) 0.0014(16)
N9 0.106(9) 0.070(8) 0.093(8) 0.001(6) -0.036(7) 0.010(6)
C1 0.0218(17) 0.035(2) 0.0337(18) 0.0009(16) 0.0072(15) 0.0029(15)
C2 0.0170(17) 0.051(3) 0.0356(19) -0.0015(17) 0.0098(15) -0.0028(16)
C3 0.0213(19) 0.073(3) 0.038(2) -0.005(2) 0.0128(16) -0.0031(19)
C4 0.022(2) 0.085(4) 0.038(2) -0.009(2) 0.0087(17) -0.001(2)
C5 0.0152(18) 0.087(4) 0.039(2) -0.004(2) 0.0043(16) 0.0017(19)
C6 0.0163(18) 0.062(3) 0.041(2) -0.005(2) 0.0099(16) -0.0061(17)
C7 0.0214(18) 0.052(3) 0.0320(18) -0.0043(17) 0.0083(15) -0.0019(16)
C8 0.024(2) 0.056(3) 0.043(2) -0.008(2) 0.0115(17) -0.0051(18)
C9 0.031(2) 0.122(5) 0.039(2) -0.009(3) 0.0073(19) 0.000(3)
C10 0.0205(18) 0.066(3) 0.034(2) -0.0026(19) 0.0069(16) -0.0015(18)
C11 0.013(2) 0.168(5) 0.031(3) -0.023(4) 0.007(2) -0.006(4)
C12 0.021(3) 0.182(5) 0.039(3) -0.024(4) 0.006(3) -0.003(4)
C13 0.024(3) 0.187(5) 0.038(3) -0.022(3) 0.007(2) -0.001(3)
C14 0.026(3) 0.188(6) 0.037(3) -0.023(4) 0.008(3) -0.001(4)
C15 0.0190(19) 0.102(4) 0.037(2) -0.008(2) 0.0077(17) -0.004(2)
C16 0.028(5) 0.187(7) 0.039(5) -0.015(6) 0.007(5) 0.001(6)
C17 0.0144(18) 0.074(3) 0.045(2) -0.002(2) 0.0098(17) 0.0024(18)
C18 0.0230(18) 0.037(2) 0.0352(19) -0.0014(16) 0.0064(15) 0.0020(15)
C19 0.0240(18) 0.045(3) 0.0332(18) -0.0055(17) 0.0088(15) 0.0006(16)
C20 0.034(2) 0.046(3) 0.040(2) -0.0079(18) 0.0085(18) -0.0058(18)
C21 0.030(2) 0.046(3) 0.041(2) -0.0019(18) 0.0110(17) -0.0002(17)
C22 0.0258(19) 0.048(3) 0.041(2) -0.0020(19) 0.0015(16) 0.0039(17)
C23 0.0252(19) 0.046(3) 0.041(2) -0.0082(19) 0.0000(16) 0.0022(17)
C24 0.035(2) 0.049(3) 0.051(2) -0.002(2) 0.0040(19) 0.0017(19)
C25 0.046(3) 0.050(3) 0.041(2) -0.001(2) 0.0012(19) -0.006(2)
C26 0.045(3) 0.046(3) 0.053(3) -0.001(2) -0.001(2) -0.004(2)
C27 0.047(3) 0.053(4) 0.048(3) 0.003(2) -0.001(2) 0.000(2)
C28 0.055(3) 0.052(4) 0.044(2) 0.006(2) -0.005(2) -0.003(2)
C29 0.048(3) 0.049(4) 0.043(2) 0.000(2) 0.001(2) 0.000(2)
C30 0.053(3) 0.051(4) 0.047(3) 0.003(2) -0.009(2) -0.002(2)
C31 0.067(4) 0.051(4) 0.051(3) 0.000(2) -0.014(3) -0.002(3)
C32 0.0251(19) 0.048(3) 0.043(2) 0.0008(19) -0.0031(17) 0.0007(17)
C33 0.035(2) 0.052(3) 0.041(2) -0.0063(19) 0.0010(19) -0.0042(19)
C34 0.032(2) 0.041(3) 0.037(2) -0.0010(18) 0.0089(17) 0.0005(18)
C35 0.050(3) 0.054(3) 0.034(2) 0.001(2) -0.0055(19) 0.000(2)
C36 0.047(3) 0.055(3) 0.033(2) 0.002(2) -0.0022(19) -0.003(2)
C37 0.042(2) 0.052(3) 0.036(2) -0.0022(19) 0.0061(18) 0.002(2)
C38 0.045(3) 0.050(3) 0.040(2) -0.003(2) -0.0020(19) 0.003(2)
C39 0.054(3) 0.047(3) 0.040(2) -0.005(2) -0.001(2) 0.004(2)
C40 0.055(3) 0.048(3) 0.047(3) 0.000(2) -0.003(2) 0.005(2)
C41 0.065(4) 0.053(4) 0.064(3) -0.002(3) -0.022(3) 0.006(3)
C42 0.048(3) 0.059(4) 0.072(4) -0.015(3) -0.019(3) 0.014(2)
C43 0.051(3) 0.049(3) 0.040(2) -0.001(2) 0.003(2) 0.003(2)
C44 0.064(3) 0.050(4) 0.041(2) -0.004(2) -0.003(2) 0.000(2)
C45 0.099(10) 0.064(9) 0.126(12) 0.007(8) -0.053(9) 0.017(7)
C46 0.125(14) 0.085(12) 0.090(10) -0.005(8) -0.012(10) -0.007(9)
C47 0.102(12) 0.084(12) 0.137(14) 0.012(10) 0.032(11) 0.018(9)
C11A 0.013(2) 0.168(5) 0.031(3) -0.023(4) 0.007(2) -0.006(4)
C12A 0.016(2) 0.184(5) 0.037(2) -0.025(3) 0.0061(19) -0.003(3)
C13A 0.022(2) 0.193(5) 0.039(2) -0.025(3) 0.0093(19) -0.002(3)
C14A 0.023(2) 0.188(5) 0.035(2) -0.025(3) 0.009(2) 0.001(3)
C16A 0.038(3) 0.218(6) 0.050(3) -0.024(4) 0.011(3) -0.002(4)

_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 2.026(3) . ?
Zn1 O3 2.128(3) 1_655 ?
Zn1 O4 2.284(3) 1_655 ?
Zn1 O7 2.093(3) 1_655 ?
Zn1 N1 2.142(4) . ?
Zn1 N8 2.182(4) 2_556 ?
Zn2 O2 2.016(3) . ?
Zn2 O5 2.091(3) . ?
Zn2 O8 2.041(3) 1_655 ?
Zn2 N4 2.168(4) 2_556 ?
Zn2 N5 2.165(4) . ?
O1 C1 1.250(5) . ?
O2 C1 1.252(5) . ?
O3 Zn1 2.128(3) 1_455 ?
O3 C8 1.266(6) . ?
O4 Zn1 2.284(3) 1_455 ?
O4 C8 1.240(5) . ?
O5 C17 1.250(6) . ?
O6 C17 1.259(5) . ?
O7 Zn1 2.093(3) 1_455 ?
O7 C18 1.236(5) . ?
O8 Zn2 2.041(3) 1_455 ?
O8 C18 1.262(5) . ?
O9 C45 1.198(5) . ?
N1 C19 1.350(5) . ?
N1 C23 1.350(5) . ?
N2 N3 1.366(7) . ?
N2 C24 1.342(6) . ?
N3 H3 0.8800 . ?
N3 C26 1.359(7) . ?
N4 Zn2 2.168(4) 2_546 ?
N4 C29 1.350(6) . ?
N4 C30 1.330(6) . ?
N5 C32 1.342(6) . ?
N5 C36 1.347(5) . ?
N6 H6 0.8800 . ?
N6 N7 1.335(6) . ?
N6 C37 1.362(6) . ?
N7 C39 1.350(6) . ?
N8 Zn1 2.182(4) 2_546 ?
N8 C42 1.335(7) . ?
N8 C43 1.337(6) . ?
N9 C45 1.365(16) . ?
N9 C46 1.463(14) . ?
N9 C47 1.459(14) . ?
C1 C2 1.494(5) . ?
C2 C3 1.396(6) . ?
C2 C7 1.398(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.385(6) . ?
C4 C5 1.420(6) . ?
C4 C9 1.510(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C6 C7 1.391(5) . ?
C6 C8 1.508(6) . ?
C7 H7 0.9500 . ?
C8 Zn1 2.527(4) 1_455 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.31(5) . ?
C10 C15 1.410(6) . ?
C10 C11A 1.411(14) . ?
C11 C12 1.41(5) . ?
C11 C17 1.53(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.47(3) . ?
C13 C14 1.41(3) . ?
C13 C16 1.55(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.49(3) . ?
C15 C18 1.499(5) . ?
C15 C14A 1.415(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C11A 1.526(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(6) . ?
C21 C22 1.383(6) . ?
C21 C24 1.470(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(7) . ?
C26 C27 1.455(8) . ?
C27 C28 1.396(7) . ?
C27 C31 1.388(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(6) . ?
C34 C35 1.389(7) . ?
C34 C37 1.461(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(7) . ?
C39 C40 1.479(8) . ?
C40 C41 1.372(7) . ?
C40 C44 1.406(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.374(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C11A C12A 1.381(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.416(9) . ?
C13A C14A 1.380(9) . ?
C13A C16A 1.513(10) . ?
C14A H14A 0.9500 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 149.96(12) . 1_655 ?
O1 Zn1 O4 90.61(12) . 1_655 ?
O1 Zn1 O7 121.13(12) . 1_655 ?
O1 Zn1 N1 91.38(12) . . ?
O1 Zn1 N8 87.91(13) . 2_556 ?
O3 Zn1 O4 59.36(11) 1_655 1_655 ?
O3 Zn1 N1 91.39(12) 1_655 . ?
O3 Zn1 N8 92.30(14) 1_655 2_556 ?
O7 Zn1 O3 88.78(12) 1_655 1_655 ?
O7 Zn1 O4 147.94(12) 1_655 1_655 ?
O7 Zn1 N1 89.97(13) 1_655 . ?
O7 Zn1 N8 85.13(14) 1_655 2_556 ?
N1 Zn1 O4 93.99(13) . 1_655 ?
N1 Zn1 N8 173.80(14) . 2_556 ?
N8 Zn1 O4 92.18(15) 2_556 1_655 ?
O2 Zn2 O5 93.11(12) . . ?
O2 Zn2 O8 125.47(12) . 1_655 ?
O2 Zn2 N4 93.75(14) . 2_556 ?
O2 Zn2 N5 89.07(13) . . ?
O5 Zn2 N4 91.08(14) . 2_556 ?
O5 Zn2 N5 95.00(13) . . ?
O8 Zn2 O5 141.41(13) 1_655 . ?
O8 Zn2 N4 87.50(13) 1_655 2_556 ?
O8 Zn2 N5 85.79(13) 1_655 . ?
N5 Zn2 N4 173.15(13) . 2_556 ?
C1 O1 Zn1 121.7(3) . . ?
C1 O2 Zn2 158.8(3) . . ?
C8 O3 Zn1 92.7(2) . 1_455 ?
C8 O4 Zn1 86.3(3) . 1_455 ?
C17 O5 Zn2 100.4(3) . . ?
C18 O7 Zn1 160.9(3) . 1_455 ?
C18 O8 Zn2 118.8(3) . 1_455 ?
C19 N1 Zn1 124.7(3) . . ?
C19 N1 C23 116.6(4) . . ?
C23 N1 Zn1 118.7(3) . . ?
C24 N2 N3 105.2(4) . . ?
N2 N3 H3 123.8 . . ?
C26 N3 N2 112.4(4) . . ?
C26 N3 H3 123.8 . . ?
C29 N4 Zn2 119.6(3) . 2_546 ?
C30 N4 Zn2 123.9(3) . 2_546 ?
C30 N4 C29 116.5(4) . . ?
C32 N5 Zn2 124.1(3) . . ?
C32 N5 C36 115.9(4) . . ?
C36 N5 Zn2 120.1(3) . . ?
N7 N6 H6 123.5 . . ?
N7 N6 C37 113.1(4) . . ?
C37 N6 H6 123.5 . . ?
N6 N7 C39 104.7(4) . . ?
C42 N8 Zn1 122.1(3) . 2_546 ?
C42 N8 C43 116.4(4) . . ?
C43 N8 Zn1 121.3(3) . 2_546 ?
C45 N9 C46 124.7(10) . . ?
C45 N9 C47 122.0(10) . . ?
C47 N9 C46 113.3(13) . . ?
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 119.7(4) . . ?
C7 C2 C1 120.0(4) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C9 121.1(4) . . ?
C5 C4 C9 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C8 119.4(4) . . ?
C7 C6 C8 120.7(4) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
O3 C8 Zn1 57.3(2) . 1_455 ?
O3 C8 C6 117.7(4) . . ?
O4 C8 Zn1 64.4(2) . 1_455 ?
O4 C8 O3 121.7(4) . . ?
O4 C8 C6 120.6(4) . . ?
C6 C8 Zn1 174.9(3) . 1_455 ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C15 122(2) . . ?
C15 C10 H10 119.1 . . ?
C15 C10 C11A 119.0(7) . . ?
C10 C11 C12 122(4) . . ?
C10 C11 C17 125(4) . . ?
C12 C11 C17 113(3) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 123(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C16 127.3(19) . . ?
C14 C13 C12 110(2) . . ?
C14 C13 C16 122(2) . . ?
C13 C14 H14 116.7 . . ?
C13 C14 C15 127(2) . . ?
C15 C14 H14 116.7 . . ?
C10 C15 C14 112.4(10) . . ?
C10 C15 C18 121.6(4) . . ?
C10 C15 C14A 118.8(4) . . ?
C14 C15 C18 116.5(10) . . ?
C14A C15 C18 119.1(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 O6 121.9(4) . . ?
O5 C17 C11 112.9(16) . . ?
O5 C17 C11A 120.1(6) . . ?
O6 C17 C11 124.6(17) . . ?
O6 C17 C11A 118.0(6) . . ?
O7 C18 O8 125.2(4) . . ?
O7 C18 C15 118.3(4) . . ?
O8 C18 C15 116.5(4) . . ?
N1 C19 H19 118.3 . . ?
N1 C19 C20 123.3(4) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C24 123.9(4) . . ?
C22 C21 C20 117.0(4) . . ?
C22 C21 C24 119.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
N1 C23 C22 123.3(4) . . ?
N1 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
N2 C24 C21 118.2(4) . . ?
N2 C24 C25 110.6(4) . . ?
C25 C24 C21 131.2(4) . . ?
C24 C25 H25 127.1 . . ?
C26 C25 C24 105.8(4) . . ?
C26 C25 H25 127.1 . . ?
N3 C26 C25 105.8(5) . . ?
N3 C26 C27 122.2(5) . . ?
C25 C26 C27 132.0(4) . . ?
C28 C27 C26 121.4(5) . . ?
C31 C27 C26 122.4(5) . . ?
C31 C27 C28 116.2(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
N4 C29 C28 123.3(4) . . ?
N4 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
N4 C30 H30 118.2 . . ?
N4 C30 C31 123.7(4) . . ?
C31 C30 H30 118.2 . . ?
C27 C31 C30 119.8(5) . . ?
C27 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N5 C32 H32 118.0 . . ?
N5 C32 C33 124.0(4) . . ?
C33 C32 H32 118.0 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C37 121.9(4) . . ?
C35 C34 C33 116.7(4) . . ?
C35 C34 C37 121.4(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
N5 C36 C35 124.1(4) . . ?
N5 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N6 C37 C34 122.2(4) . . ?
N6 C37 C38 105.7(4) . . ?
C38 C37 C34 132.1(4) . . ?
C37 C38 H38 127.3 . . ?
C37 C38 C39 105.3(4) . . ?
C39 C38 H38 127.3 . . ?
N7 C39 C38 111.2(5) . . ?
N7 C39 C40 119.7(4) . . ?
C38 C39 C40 129.1(4) . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 C44 116.9(5) . . ?
C44 C40 C39 121.8(4) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
N8 C42 C41 124.2(5) . . ?
N8 C42 H42 117.9 . . ?
C41 C42 H42 117.9 . . ?
N8 C43 H43 118.3 . . ?
N8 C43 C44 123.4(4) . . ?
C44 C43 H43 118.3 . . ?
C40 C44 H44 120.1 . . ?
C43 C44 C40 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
O9 C45 N9 132.1(12) . . ?
O9 C45 H45 113.9 . . ?
N9 C45 H45 113.9 . . ?
N9 C46 H46A 109.5 . . ?
N9 C46 H46B 109.5 . . ?
N9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C10 C11A C17 118.0(9) . . ?
C12A C11A C10 120.7(12) . . ?
C12A C11A C17 121.2(10) . . ?
C11A C12A H12A 119.4 . . ?
C11A C12A C13A 121.1(8) . . ?
C13A C12A H12A 119.4 . . ?
C12A C13A C16A 120.8(6) . . ?
C14A C13A C12A 117.9(6) . . ?
C14A C13A C16A 121.2(6) . . ?
C15 C14A H14A 118.9 . . ?
C13A C14A C15 122.2(6) . . ?
C13A C14A H14A 118.9 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O9 0.88 1.89 2.745(8) 162.1 .
N6 H6 O6 0.88 1.91 2.781(5) 172.6 3_557

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 1.1(6) . . . . ?
Zn1 O1 C1 C2 -179.7(3) . . . . ?
Zn1 O3 C8 O4 1.3(5) 1_455 . . . ?
Zn1 O3 C8 C6 -179.4(4) 1_455 . . . ?
Zn1 O4 C8 O3 -1.2(5) 1_455 . . . ?
Zn1 O4 C8 C6 179.5(4) 1_455 . . . ?
Zn1 O7 C18 O8 -63.4(11) 1_455 . . . ?
Zn1 O7 C18 C15 115.8(8) 1_455 . . . ?
Zn1 N1 C19 C20 178.5(3) . . . . ?
Zn1 N1 C23 C22 179.7(3) . . . . ?
Zn1 N8 C42 C41 -175.9(5) 2_546 . . . ?
Zn1 N8 C43 C44 176.3(4) 2_546 . . . ?
Zn2 O2 C1 O1 59.8(10) . . . . ?
Zn2 O2 C1 C2 -119.5(7) . . . . ?
Zn2 O5 C17 O6 1.0(6) . . . . ?
Zn2 O5 C17 C11 -170.4(13) . . . . ?
Zn2 O5 C17 C11A 177.8(6) . . . . ?
Zn2 O8 C18 O7 5.4(6) 1_455 . . . ?
Zn2 O8 C18 C15 -173.9(3) 1_455 . . . ?
Zn2 N4 C29 C28 -176.7(4) 2_546 . . . ?
Zn2 N4 C30 C31 176.7(5) 2_546 . . . ?
Zn2 N5 C32 C33 -178.2(4) . . . . ?
Zn2 N5 C36 C35 178.5(4) . . . . ?
O1 C1 C2 C3 13.1(6) . . . . ?
O1 C1 C2 C7 -164.7(4) . . . . ?
O2 C1 C2 C3 -167.6(4) . . . . ?
O2 C1 C2 C7 14.6(6) . . . . ?
O5 C17 C11A C10 -0.4(11) . . . . ?
O5 C17 C11A C12A 175.5(6) . . . . ?
O6 C17 C11A C10 176.5(6) . . . . ?
O6 C17 C11A C12A -7.5(10) . . . . ?
N1 C19 C20 C21 1.3(6) . . . . ?
N2 N3 C26 C25 -2.6(7) . . . . ?
N2 N3 C26 C27 177.6(5) . . . . ?
N2 C24 C25 C26 -3.1(6) . . . . ?
N3 N2 C24 C21 -177.3(4) . . . . ?
N3 N2 C24 C25 1.5(6) . . . . ?
N3 C26 C27 C28 179.3(6) . . . . ?
N3 C26 C27 C31 -3.1(9) . . . . ?
N4 C30 C31 C27 -0.1(10) . . . . ?
N5 C32 C33 C34 0.0(7) . . . . ?
N6 N7 C39 C38 0.2(6) . . . . ?
N6 N7 C39 C40 178.9(5) . . . . ?
N6 C37 C38 C39 1.0(6) . . . . ?
N7 N6 C37 C34 -178.7(4) . . . . ?
N7 N6 C37 C38 -1.0(6) . . . . ?
N7 C39 C40 C41 -176.8(6) . . . . ?
N7 C39 C40 C44 -0.2(9) . . . . ?
N8 C43 C44 C40 -0.7(9) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C1 C2 C7 C6 178.2(4) . . . . ?
C2 C3 C4 C5 2.4(8) . . . . ?
C2 C3 C4 C9 -178.2(5) . . . . ?
C3 C2 C7 C6 0.5(7) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C4 C5 C6 C8 178.7(5) . . . . ?
C5 C6 C7 C2 0.1(8) . . . . ?
C5 C6 C8 O3 -174.6(5) . . . . ?
C5 C6 C8 O4 4.8(8) . . . . ?
C7 C2 C3 C4 -1.8(8) . . . . ?
C7 C6 C8 O3 3.5(7) . . . . ?
C7 C6 C8 O4 -177.1(5) . . . . ?
C8 C6 C7 C2 -178.0(4) . . . . ?
C9 C4 C5 C6 178.8(6) . . . . ?
C10 C11 C12 C13 0.3(19) . . . . ?
C10 C11 C17 O5 -29(2) . . . . ?
C10 C11 C17 O6 159.8(13) . . . . ?
C10 C11 C17 C11A 98(10) . . . . ?
C10 C15 C18 O7 -9.7(8) . . . . ?
C10 C15 C18 O8 169.6(5) . . . . ?
C10 C15 C14A C13A -6.6(15) . . . . ?
C10 C11A C12A C13A -0.2(12) . . . . ?
C11 C10 C15 C14 -23(2) . . . . ?
C11 C10 C15 C18 -168.6(13) . . . . ?
C11 C10 C15 C14A 19.2(16) . . . . ?
C11 C10 C11A C17 69(12) . . . . ?
C11 C10 C11A C12A -107(13) . . . . ?
C11 C12 C13 C14 -4(3) . . . . ?
C11 C12 C13 C16 178(2) . . . . ?
C11 C17 C11A C10 -59(10) . . . . ?
C11 C17 C11A C12A 117(10) . . . . ?
C12 C11 C17 O5 146.5(9) . . . . ?
C12 C11 C17 O6 -24.7(13) . . . . ?
C12 C11 C17 C11A -87(10) . . . . ?
C12 C13 C14 C15 -7(4) . . . . ?
C13 C14 C15 C10 20(3) . . . . ?
C13 C14 C15 C18 167(2) . . . . ?
C13 C14 C15 C14A -88(3) . . . . ?
C14 C15 C18 O7 -153.5(14) . . . . ?
C14 C15 C18 O8 25.8(15) . . . . ?
C14 C15 C14A C13A 84.0(19) . . . . ?
C15 C10 C11 C12 15.0(15) . . . . ?
C15 C10 C11 C17 -169.9(13) . . . . ?
C15 C10 C11A C17 175.5(7) . . . . ?
C15 C10 C11A C12A -0.5(10) . . . . ?
C16 C13 C14 C15 171(2) . . . . ?
C17 C11 C12 C13 -175(3) . . . . ?
C17 C11A C12A C13A -176.1(10) . . . . ?
C18 C15 C14A C13A -179.0(9) . . . . ?
C19 N1 C23 C22 -0.7(6) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C19 C20 C21 C24 -178.5(4) . . . . ?
C20 C21 C22 C23 -2.0(6) . . . . ?
C20 C21 C24 N2 -175.5(5) . . . . ?
C20 C21 C24 C25 5.8(8) . . . . ?
C21 C22 C23 N1 2.3(7) . . . . ?
C21 C24 C25 C26 175.6(5) . . . . ?
C22 C21 C24 N2 5.7(7) . . . . ?
C22 C21 C24 C25 -173.0(5) . . . . ?
C23 N1 C19 C20 -1.1(6) . . . . ?
C24 N2 N3 C26 0.7(7) . . . . ?
C24 C21 C22 C23 176.9(4) . . . . ?
C24 C25 C26 N3 3.3(6) . . . . ?
C24 C25 C26 C27 -176.9(6) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C25 C26 C27 C31 177.2(6) . . . . ?
C26 C27 C28 C29 177.5(5) . . . . ?
C26 C27 C31 C30 -177.3(6) . . . . ?
C27 C28 C29 N4 -0.1(9) . . . . ?
C28 C27 C31 C30 0.4(9) . . . . ?
C29 N4 C30 C31 -0.4(8) . . . . ?
C30 N4 C29 C28 0.5(8) . . . . ?
C31 C27 C28 C29 -0.3(9) . . . . ?
C32 N5 C36 C35 -1.2(7) . . . . ?
C32 C33 C34 C35 -1.9(7) . . . . ?
C32 C33 C34 C37 179.0(4) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C33 C34 C37 N6 174.7(5) . . . . ?
C33 C34 C37 C38 -2.3(8) . . . . ?
C34 C35 C36 N5 -0.7(8) . . . . ?
C34 C37 C38 C39 178.4(5) . . . . ?
C35 C34 C37 N6 -4.4(7) . . . . ?
C35 C34 C37 C38 178.6(5) . . . . ?
C36 N5 C32 C33 1.5(7) . . . . ?
C37 N6 N7 C39 0.5(6) . . . . ?
C37 C34 C35 C36 -178.7(5) . . . . ?
C37 C38 C39 N7 -0.8(6) . . . . ?
C37 C38 C39 C40 -179.3(5) . . . . ?
C38 C39 C40 C41 1.6(10) . . . . ?
C38 C39 C40 C44 178.2(6) . . . . ?
C39 C40 C41 C42 176.8(6) . . . . ?
C39 C40 C44 C43 -176.4(5) . . . . ?
C40 C41 C42 N8 0.0(11) . . . . ?
C41 C40 C44 C43 0.3(9) . . . . ?
C42 N8 C43 C44 0.7(8) . . . . ?
C43 N8 C42 C41 -0.3(9) . . . . ?
C44 C40 C41 C42 0.0(10) . . . . ?
C46 N9 C45 O9 -171.6(16) . . . . ?
C47 N9 C45 O9 6(3) . . . . ?
C11A C10 C11 C12 97(12) . . . . ?
C11A C10 C11 C17 -88(12) . . . . ?
C11A C10 C15 C14 -39.0(15) . . . . ?
C11A C10 C15 C18 175.9(6) . . . . ?
C11A C10 C15 C14A 3.7(11) . . . . ?
C11A C12A C13A C14A -2.4(16) . . . . ?
C11A C12A C13A C16A 175.5(10) . . . . ?
C12A C13A C14A C15 5.9(18) . . . . ?
C14A C15 C18 O7 162.5(7) . . . . ?
C14A C15 C18 O8 -18.2(9) . . . . ?
C16A C13A C14A C15 -172.1(11) . . . . ?


_shelx_res_file                  
;
TITL db592sc3 in P2(1)/c
rem UNIT 188 156 36 36 8
CELL 0.6889 10.0398 29.5981 17.1531 90 102.762 90
ZERR 4 0.0063 0.0171 0.0107 0 0.005 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Zn
DISP C 0.003 0.001 10.848
DISP H -0 0 0.623
DISP N 0.006 0.003 18.337
DISP O 0.011 0.006 30.192
DISP Zn 0.326 1.388 5404.793
UNIT 182 142 34 34 8
EQIV $1 1+X,+Y,+Z
EQIV $2 -X,-Y,2-Z
DFIX 1.2 0.005 O9 C45
SADI C45 C47 C45 C46
SADI 0.005 N9 C47 N9 C46
FLAT C10 C11 C12 C13 C14 C15 C16
FLAT C10 C11A C12A C13A C14A C15 C16A
SIMU 0.005 0.005 2 C11A C12A C13A C14A C14 C13 C12 C16A C16
ISOR 0.03 0.06 C12 C13 C14 C15 C16
ISOR 0.02 0.04 N9 O9 C45 C46 C47
ISOR 0.03 0.06 C10 C12 C13 C14 C15 C16
ISOR 0.03 0.06 C10 C12A C13A C14A C15 C16A
EADP C11 C11A

L.S. 16 0 30
PLAN  3
SIZE 0.04 0.03 0.02
TEMP -150
HTAB N3 O9
HTAB N6 O6_$2
FREE Zn1 C8_$1
GRID
BOND $H
CONF
HTAB
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 20 0.8
OMIT -3 50
OMIT 0 2 1
OMIT 0 2 0
OMIT 0 1 1
OMIT 1 10 2
OMIT 5 1 0
OMIT 0 4 2
REM <olex2.extras>
REM <HklSrc "%.\\db592sc3.hkl">
REM </olex2.extras>

WGHT    0.104700    6.219800
FVAR       0.68745
ZN1   5    0.107917    0.076123    0.638955    11.00000    0.01545    0.04639 =
         0.03400    0.00021    0.00442   -0.00045
ZN2   5   -0.131220    0.076681    0.797579    11.00000    0.01644    0.04535 =
         0.03216    0.00073    0.00466    0.00034
O1    4   -0.086707    0.071525    0.574409    11.00000    0.01545    0.05554 =
         0.04010    0.00582    0.00659   -0.00156
O2    4   -0.174809    0.060362    0.680612    11.00000    0.02715    0.06132 =
         0.03160   -0.00094    0.00671    0.00276
O3    4   -0.678271    0.075555    0.644571    11.00000    0.02468    0.07131 =
         0.04017   -0.00393    0.01400   -0.00237
O4    4   -0.810478    0.064440    0.526409    11.00000    0.01567    0.08919 =
         0.05139   -0.00707    0.00948   -0.00289
O5    4   -0.336929    0.077941    0.803665    11.00000    0.02562    0.08147 =
         0.04029   -0.00371    0.01532    0.00078
O6    4   -0.211314    0.092950    0.922532    11.00000    0.02230    0.07827 =
         0.04662   -0.00222    0.00532   -0.00097
O7    4   -0.850330    0.092741    0.760513    11.00000    0.03270    0.05783 =
         0.03232   -0.00667    0.00314    0.00345
O8    4   -0.939743    0.085169    0.867085    11.00000    0.01900    0.05806 =
         0.04133    0.00194    0.00692   -0.00204
O9    4    0.394012   -0.219501    0.956401    10.50000    0.15606    0.06229 =
         0.06855   -0.01712   -0.08075    0.06214
N1    3    0.110220    0.005844    0.669002    11.00000    0.01902    0.04624 =
         0.03627   -0.00123    0.00853    0.00435
N2    3    0.218137   -0.141390    0.814996    11.00000    0.05172    0.04874 =
         0.06502   -0.00260   -0.00827    0.00258
N3    3    0.220061   -0.187403    0.821279    11.00000    0.06380    0.05485 =
         0.06047    0.00298   -0.01189    0.00084
AFIX  43
H3    2    0.262341   -0.202147    0.864191    11.00000   -1.20000
AFIX   0
N4    3    0.133799   -0.351228    0.725170    11.00000    0.03218    0.04379 =
         0.04014    0.00220    0.00630   -0.00406
N5    3   -0.102870    0.005617    0.826486    11.00000    0.02792    0.04942 =
         0.03132    0.00246    0.00691   -0.00003
N6    3    0.042649   -0.146496    0.963574    11.00000    0.05457    0.04303 =
         0.03830   -0.00099    0.00083    0.00032
AFIX  43
H6    2    0.093204   -0.127469    0.996964    11.00000   -1.20000
AFIX   0
N7    3    0.046132   -0.191205    0.974217    11.00000    0.05936    0.04887 =
         0.04735   -0.00193   -0.00599    0.00718
N8    3   -0.094837   -0.351048    0.880901    11.00000    0.03718    0.04373 =
         0.04654   -0.00082    0.00116    0.00144

N9    3    0.494093   -0.208601    1.092003    10.50000    0.10567    0.07024 =
         0.09317    0.00147   -0.03597    0.01040
C1    1   -0.184571    0.064544    0.606940    11.00000    0.02183    0.03457 =
         0.03369    0.00092    0.00718    0.00289
C2    1   -0.323974    0.061469    0.553899    11.00000    0.01700    0.05051 =
         0.03558   -0.00146    0.00976   -0.00276
C3    1   -0.339678    0.057083    0.471330    11.00000    0.02133    0.07287 =
         0.03780   -0.00472    0.01283   -0.00306
AFIX  43
H3A   2   -0.260636    0.055876    0.449501    11.00000   -1.20000
AFIX   0
C4    1   -0.467354    0.054444    0.420374    11.00000    0.02235    0.08547 =
         0.03805   -0.00947    0.00871   -0.00099
C5    1   -0.583029    0.058152    0.454888    11.00000    0.01516    0.08657 =
         0.03904   -0.00381    0.00435    0.00171
AFIX  43
H5    2   -0.671888    0.057350    0.421208    11.00000   -1.20000
AFIX   0
C6    1   -0.569074    0.062925    0.536793    11.00000    0.01631    0.06200 =
         0.04122   -0.00501    0.00993   -0.00607
C7    1   -0.439464    0.064566    0.586624    11.00000    0.02144    0.05230 =
         0.03199   -0.00426    0.00828   -0.00194
AFIX  43
H7    2   -0.429432    0.067781    0.642728    11.00000   -1.20000
AFIX   0
C8    1   -0.695000    0.067715    0.570460    11.00000    0.02399    0.05585 =
         0.04310   -0.00817    0.01145   -0.00511
C9    1   -0.482557    0.048326    0.331467    11.00000    0.03063    0.12171 =
         0.03851   -0.00911    0.00729    0.00022
AFIX 137
H9A   2   -0.399699    0.058992    0.315947    11.00000   -1.50000
H9B   2   -0.561275    0.065757    0.302845    11.00000   -1.50000
H9C   2   -0.496566    0.016258    0.317894    11.00000   -1.50000
AFIX   0
C10   1   -0.581915    0.088680    0.856519    11.00000    0.02046    0.06645 =
         0.03406   -0.00260    0.00686   -0.00152
PART 1
AFIX  43
H10   2   -0.589565    0.091784    0.800579    11.00000   -1.20000
AFIX   0
C11   1   -0.461309    0.082344    0.902876    10.25000    0.01350    0.16794 =
         0.03115   -0.02274    0.00718   -0.00571
C12   1   -0.444131    0.067139    0.982569    10.25000    0.02064    0.18185 =
         0.03885   -0.02373    0.00639   -0.00260
AFIX  43
H12   2   -0.354064    0.063266    1.013688    10.25000   -1.20000
AFIX   0
C13   1   -0.560262    0.057041    1.019387    10.25000    0.02408    0.18677 =
         0.03838   -0.02208    0.00706   -0.00130
C14   1   -0.684570    0.067719    0.965905    10.25000    0.02562    0.18823 =
         0.03741   -0.02276    0.00754   -0.00078
AFIX  43
H14   2   -0.766033    0.059197    0.981614    10.25000   -1.20000
AFIX   0
PART 0
C15   1   -0.701034    0.091040    0.887169    11.00000    0.01898    0.10237 =
         0.03665   -0.00842    0.00770   -0.00425
PART 1
C16   1   -0.554117    0.039070    1.104952    10.25000    0.02756    0.18697 =
         0.03925   -0.01535    0.00719    0.00100
AFIX 137
H16A  2   -0.483044    0.015872    1.118113    10.25000   -1.50000
H16B  2   -0.642630    0.025954    1.107613    10.25000   -1.50000
H16C  2   -0.532792    0.064017    1.143246    10.25000   -1.50000
AFIX   0
PART 0
C17   1   -0.325820    0.086842    0.876061    11.00000    0.01444    0.07415 =
         0.04538   -0.00182    0.00984    0.00240
C18   1   -0.840726    0.089742    0.833431    11.00000    0.02297    0.03716 =
         0.03524   -0.00135    0.00642    0.00199
C19   1    0.037271   -0.026397    0.622662    11.00000    0.02396    0.04514 =
         0.03322   -0.00551    0.00884    0.00060
AFIX  43
H19   2   -0.021186   -0.017521    0.573640    11.00000   -1.20000
AFIX   0
C20   1    0.043232   -0.071268    0.642718    11.00000    0.03413    0.04609 =
         0.03968   -0.00788    0.00853   -0.00578
AFIX  43
H20   2   -0.008769   -0.092778    0.607560    11.00000   -1.20000
AFIX   0
C21   1    0.126580   -0.085274    0.715484    11.00000    0.02969    0.04576 =
         0.04148   -0.00191    0.01099   -0.00015
C22   1    0.198788   -0.052102    0.763852    11.00000    0.02583    0.04815 =
         0.04102   -0.00198    0.00147    0.00392
AFIX  43
H22   2    0.254268   -0.059885    0.814430    11.00000   -1.20000
AFIX   0
C23   1    0.190355   -0.007945    0.738838    11.00000    0.02523    0.04551 =
         0.04088   -0.00821   -0.00003    0.00219
AFIX  43
H23   2    0.243563    0.014019    0.772334    11.00000   -1.20000
AFIX   0
C24   1    0.142711   -0.132635    0.741716    11.00000    0.03467    0.04920 =
         0.05073   -0.00223    0.00404    0.00172
C25   1    0.093672   -0.173012    0.702149    11.00000    0.04575    0.04957 =
         0.04145   -0.00066    0.00124   -0.00568
AFIX  43
H25   2    0.034769   -0.175907    0.650809    11.00000   -1.20000
AFIX   0
C26   1    0.149357   -0.207844    0.753825    11.00000    0.04521    0.04625 =
         0.05302   -0.00113   -0.00076   -0.00380
C27   1    0.141701   -0.256759    0.745573    11.00000    0.04684    0.05255 =
         0.04751    0.00308   -0.00114    0.00021
C28   1    0.067288   -0.277205    0.676151    11.00000    0.05522    0.05218 =
         0.04398    0.00637   -0.00519   -0.00327
AFIX  43
H28   2    0.017434   -0.259009    0.634044    11.00000   -1.20000
AFIX   0
C29   1    0.065526   -0.323052    0.668243    11.00000    0.04763    0.04919 =
         0.04336    0.00015    0.00117   -0.00013
AFIX  43
H29   2    0.013632   -0.335818    0.620248    11.00000   -1.20000
AFIX   0
C30   1    0.204358   -0.332053    0.791704    11.00000    0.05331    0.05066 =
         0.04728    0.00274   -0.00941   -0.00185
AFIX  43
H30   2    0.252852   -0.351142    0.832845    11.00000   -1.20000
AFIX   0
C31   1    0.211107   -0.285677    0.804397    11.00000    0.06671    0.05071 =
         0.05139    0.00036   -0.01418   -0.00205
AFIX  43
H31   2    0.263043   -0.273802    0.853166    11.00000   -1.20000
AFIX   0
C32   1   -0.164518   -0.027911    0.779283    11.00000    0.02513    0.04786 =
         0.04261    0.00081   -0.00311    0.00066
AFIX  43
H32   2   -0.222206   -0.020018    0.729428    11.00000   -1.20000
AFIX   0
C33   1   -0.149271   -0.073022    0.798686    11.00000    0.03546    0.05228 =
         0.04145   -0.00629    0.00097   -0.00424
AFIX  43
H33   2   -0.195590   -0.095243    0.762730    11.00000   -1.20000
AFIX   0
C34   1   -0.065187   -0.086012    0.871656    11.00000    0.03208    0.04108 =
         0.03679   -0.00101    0.00891    0.00052
C35   1    0.002201   -0.051643    0.919871    11.00000    0.04998    0.05437 =
         0.03360    0.00104   -0.00551    0.00027
AFIX  43
H35   2    0.062955   -0.058638    0.969185    11.00000   -1.20000
AFIX   0
C36   1   -0.019647   -0.007256    0.895693    11.00000    0.04720    0.05547 =
         0.03287    0.00186   -0.00220   -0.00326
AFIX  43
H36   2    0.026919    0.015636    0.930005    11.00000   -1.20000
AFIX   0
C37   1   -0.047206   -0.133363    0.895715    11.00000    0.04186    0.05238 =
         0.03596   -0.00222    0.00606    0.00250
C38   1   -0.104006   -0.172987    0.859475    11.00000    0.04465    0.04985 =
         0.04019   -0.00253   -0.00204    0.00257
AFIX  43
H38   2   -0.169607   -0.175833    0.810486    11.00000   -1.20000
AFIX   0
C39   1   -0.044254   -0.207670    0.910291    11.00000    0.05415    0.04703 =
         0.04049   -0.00507   -0.00058    0.00400
C40   1   -0.065294   -0.257012    0.901429    11.00000    0.05519    0.04757 =
         0.04749    0.00038   -0.00278    0.00520
C41   1   -0.151336   -0.275015    0.835391    11.00000    0.06531    0.05277 =
         0.06446   -0.00228   -0.02214    0.00624
AFIX  43
H41   2   -0.202476   -0.255794    0.795386    11.00000   -1.20000
AFIX   0
C42   1   -0.162934   -0.321699    0.827604    11.00000    0.04797    0.05919 =
         0.07186   -0.01467   -0.01877    0.01359
AFIX  43
H42   2   -0.223150   -0.333449    0.781417    11.00000   -1.20000
AFIX   0
C43   1   -0.010455   -0.333391    0.944976    11.00000    0.05102    0.04866 =
         0.03998   -0.00084    0.00264    0.00328
AFIX  43
H43   2    0.040217   -0.353464    0.983637    11.00000   -1.20000
AFIX   0
C44   1    0.006825   -0.287729    0.957845    11.00000    0.06379    0.05011 =
         0.04135   -0.00397   -0.00269   -0.00017
AFIX  43
H44   2    0.067350   -0.276938    1.004746    11.00000   -1.20000
AFIX   0

C45   1    0.392732   -0.210695    1.024381    10.50000    0.09944    0.06422 =
         0.12628    0.00697   -0.05273    0.01737
AFIX  43
H45   2    0.304536   -0.203883    1.032837    10.50000   -1.20000
AFIX   0
C46   1    0.471720   -0.202934    1.172860    10.50000    0.12479    0.08521 =
         0.08994   -0.00490   -0.01250   -0.00695
AFIX 137
H46A  2    0.539186   -0.181717    1.202574    10.50000   -1.50000
H46B  2    0.481385   -0.232204    1.200241    10.50000   -1.50000
H46C  2    0.379600   -0.191084    1.169935    10.50000   -1.50000
AFIX   0
C47   1    0.637796   -0.213600    1.089914    10.50000    0.10162    0.08419 =
         0.13650    0.01168    0.03246    0.01837
AFIX 137
H47A  2    0.647955   -0.211646    1.034490    10.50000   -1.50000
H47B  2    0.671017   -0.243019    1.112308    10.50000   -1.50000
H47C  2    0.690965   -0.189493    1.121540    10.50000   -1.50000
AFIX   0

PART 2
C11A  1   -0.453373    0.093015    0.909603    10.75000    0.01350    0.16794 =
         0.03115   -0.02274    0.00718   -0.00571
C12A  1   -0.443986    0.099813    0.990298    10.75000    0.01617    0.18356 =
         0.03734   -0.02524    0.00610   -0.00283
AFIX  43
H12A  2   -0.356529    0.102564    1.025107    10.75000   -1.20000
AFIX   0
C13A  1   -0.562461    0.102752    1.022042    10.75000    0.02192    0.19258 =
         0.03947   -0.02469    0.00929   -0.00179
C14A  1   -0.687971    0.100349    0.969412    10.75000    0.02337    0.18772 =
         0.03468   -0.02486    0.00902    0.00071
AFIX  43
H14A  2   -0.768219    0.105103    0.989062    10.75000   -1.20000
AFIX   0
C16A  1   -0.551254    0.106815    1.111203    10.75000    0.03759    0.21774 =
         0.05001   -0.02438    0.01079   -0.00240
AFIX 137
H16D  2   -0.614002    0.130267    1.121624    10.75000   -1.50000
H16E  2   -0.457449    0.114952    1.137459    10.75000   -1.50000
H16F  2   -0.575053    0.077857    1.132266    10.75000   -1.50000
AFIX   0
HKLF 4

REM  db592sc3 in P2(1)/c
REM R1 =  0.0740 for    7182 Fo > 4sig(Fo)  and  0.0831 for all    8676 data
REM    648 parameters refined using    191 restraints

END

WGHT      0.1046      6.1865

REM Instructions for potential hydrogen bonds
HTAB N3 O9
HTAB N6 O6_$2
EQIV $3 -x-1, -y, -z+1
HTAB C19 O4_$3
HTAB C23 O7_$1
EQIV $4 -x-1, y-1/2, -z+3/2
HTAB C29 O8_$4
HTAB C31 O9
HTAB C32 O2
HTAB C35 O6_$2
HTAB C36 O8_$1
HTAB C42 O7_$4
EQIV $5 -x, y-1/2, -z+3/2
HTAB C43 O1_$5
HTAB C45 N7

REM Highest difference peak  0.665,  deepest hole -0.963,  1-sigma level  0.085
Q1    1  -0.3234  0.0105  1.0441  11.00000  0.05    0.67
Q2    1   0.0638  0.0826  0.6628  11.00000  0.05    0.65
Q3    1   0.3015 -0.2331  0.9775  11.00000  0.05    0.59
;
_shelx_res_checksum              77795

_shelx_fab_file                  
;
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    0    0   10      1.35      0.00
    0    0   12      1.73      0.00
    0    0   14     -0.30      0.00
    0    0   16     -0.01      0.00
    0    0   18      0.54      0.00
    0    0   20      0.65      0.00
    0    1    1    -31.82      0.00
    0    1    3     15.47      0.00
    0    1    6     -2.11      0.00
    0    1    8      1.83      0.00
    0    1   10     -1.57      0.00
    0    1   11     -2.51      0.00
    0    1   12      0.49      0.00
    0    1   13      0.28      0.00
    0    1   14      2.65      0.00
    0    1   15     -0.69      0.00
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    0    1   19     -0.80      0.00
    0    1   20     -0.18      0.00
    0    2    6     -5.35      0.00
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    0    2   11      2.55      0.00
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    0    3    2      4.34      0.00
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    0    3   20      0.06      0.00
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    0    4    7      2.86      0.00
    0    4    8      1.73      0.00
    0    4    9      2.93      0.00
    0    4   10     -1.69      0.00
    0    4   11     -2.19      0.00
    0    4   12      0.05      0.00
    0    4   13      1.98      0.00
    0    4   14     -1.28      0.00
    0    4   15      0.39      0.00
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    0    4   17     -0.09      0.00
    0    4   18     -0.10      0.00
    0    4   19      0.64      0.00
    0    4   20     -0.20      0.00
    0    5    1    -32.74      0.00
    0    5    2    -29.72      0.00
    0    5    6      0.04      0.00
    0    5    8     -4.36      0.00
    0    5    9      3.00      0.00
    0    5   10      1.55      0.00
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    0    5   12      0.25      0.00
    0    5   13     -0.67      0.00
    0    5   14     -0.89      0.00
    0    5   15     -0.21      0.00
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    0    6    1    -14.15      0.00
    0    6    2      1.34      0.00
    0    6    3     -1.80      0.00
    0    6    5      2.49      0.00
    0    6    6      4.79      0.00
    0    6    8     -4.36      0.00
    0    6    9     -1.01      0.00
    0    6   10      0.71      0.00
    0    6   11      0.16      0.00
    0    6   12      0.34      0.00
    0    6   13     -0.61      0.00
    0    6   14      1.92      0.00
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    0    6   19     -0.07      0.00
    0    6   20      0.06      0.00
    0    7    3     11.39      0.00
    0    7    4     -3.22      0.00
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    0    7   11     -0.74      0.00
    0    7   12     -0.52      0.00
    0    7   13      0.77      0.00
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    0    8    4      5.04      0.00
    0    8    5      1.33      0.00
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    0    8    8      1.08      0.00
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    0    8   10      2.05      0.00
    0    8   11      0.91      0.00
    0    8   12     -1.37      0.00
    0    8   13      0.36      0.00
    0    8   14     -1.05      0.00
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    0    8   19     -0.52      0.00
    0    8   20      0.25      0.00
    0    9    2     -9.95      0.00
    0    9    3    -12.70      0.00
    0    9    7      0.77      0.00
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    0    9   10      0.85      0.00
    0    9   11      0.86      0.00
    0    9   12      0.11      0.00
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   -6   12   20     -0.42      0.00
   -5   12   20      0.32      0.00
   -4   12   20      0.06      0.00
   -3   12   20     -0.22      0.00
   -2   12   20      0.41      0.00
   -1   12   20     -0.36      0.00
    0   12   20     -0.15      0.00
    1   12   20      0.00      0.00
   -6   13   20     -0.11      0.00
   -5   13   20     -0.01      0.00
   -4   13   20     -0.05      0.00
   -3   13   20     -0.17      0.00
   -2   13   20      0.00      0.00
   -1   13   20      0.06      0.00
    0   13   20      0.25      0.00
    1   13   20     -0.11      0.00
   -6   14   20      0.38      0.00
   -5   14   20     -0.67      0.00
   -4   14   20      0.15      0.00
   -3   14   20      0.56      0.00
   -2   14   20     -0.13      0.00
   -1   14   20     -0.22      0.00
    0   14   20      0.03      0.00
   -5   15   20      0.02      0.00
   -4   15   20      0.50      0.00
   -3   15   20     -0.22      0.00
   -2   15   20     -0.09      0.00
   -1   15   20      0.02      0.00
    0   15   20     -0.33      0.00
   -4   16   20     -0.07      0.00
   -3   16   20     -0.18      0.00
   -2   16   20     -0.16      0.00
   -1   16   20      0.24      0.00
   -3   17   20      0.52      0.00
   -2   17   20     -0.26      0.00
   -7    1   21     -0.25      0.00
   -6    1   21      0.28      0.00
   -5    1   21     -0.20      0.00
   -4    1   21      0.02      0.00
   -1    1   21     -0.12      0.00
    0    1   21      0.35      0.00
    1    1   21     -0.38      0.00
   -7    2   21     -0.03      0.00
   -6    2   21      0.58      0.00
   -5    2   21     -1.15      0.00
   -4    2   21      1.13      0.00
   -2    2   21      0.57      0.00
   -1    2   21     -0.81      0.00
    0    2   21      0.51      0.00
    1    2   21     -0.45      0.00
   -7    3   21      0.71      0.00
   -6    3   21     -0.59      0.00
   -5    3   21      0.36      0.00
   -4    3   21     -0.23      0.00
   -3    3   21      0.21      0.00
   -2    3   21     -0.22      0.00
   -1    3   21      0.04      0.00
    0    3   21     -0.32      0.00
    1    3   21      0.48      0.00
   -7    4   21      0.32      0.00
   -6    4   21     -0.83      0.00
   -5    4   21      1.05      0.00
   -4    4   21     -0.99      0.00
   -3    4   21      0.57      0.00
   -2    4   21     -0.51      0.00
   -1    4   21      0.75      0.00
    0    4   21     -0.56      0.00
    1    4   21      0.38      0.00
   -6    5   21      0.19      0.00
   -5    5   21     -0.19      0.00
   -4    5   21      0.37      0.00
   -3    5   21     -0.22      0.00
   -2    5   21      0.13      0.00
   -1    5   21      0.21      0.00
    0    5   21     -0.46      0.00
    1    5   21      0.19      0.00
   -6    6   21      0.47      0.00
   -5    6   21     -0.24      0.00
   -4    6   21      0.40      0.00
   -3    6   21     -0.21      0.00
   -2    6   21      0.00      0.00
   -1    6   21     -0.21      0.00
    0    6   21      0.20      0.00
    1    6   21     -0.09      0.00
   -6    7   21      0.31      0.00
   -5    7   21      0.04      0.00
   -4    7   21     -0.14      0.00
   -3    7   21      0.01      0.00
   -2    7   21     -0.28      0.00
   -1    7   21     -0.06      0.00
    0    7   21      0.68      0.00
    1    7   21     -0.52      0.00
   -6    8   21      0.16      0.00
   -5    8   21     -0.15      0.00
   -4    8   21     -0.28      0.00
   -3    8   21      0.15      0.00
   -2    8   21      0.10      0.00
   -1    8   21     -0.07      0.00
    0    8   21      0.11      0.00
   -6    9   21     -0.27      0.00
   -5    9   21      0.07      0.00
   -4    9   21     -0.04      0.00
   -3    9   21     -0.09      0.00
   -2    9   21      0.34      0.00
   -1    9   21     -0.20      0.00
    0    9   21     -0.15      0.00
   -5   10   21      0.13      0.00
   -4   10   21      0.29      0.00
   -3   10   21     -0.64      0.00
   -2   10   21      0.38      0.00
   -1   10   21     -0.03      0.00
    0   10   21      0.06      0.00
   -5   11   21     -0.04      0.00
   -4   11   21     -0.32      0.00
   -3   11   21      0.50      0.00
   -2   11   21      0.00      0.00
   -1   11   21      0.06      0.00
   -4   12   21     -0.07      0.00
   -3   12   21      0.80      0.00
   -2   12   21     -0.56      0.00
   -1   12   21      0.03      0.00
   -3   13   21     -0.56      0.00
   -2   13   21     -0.24      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version = 110516)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.455  0.250  0.412       385        54 ' '
   2  0.544  0.750  0.107       385        54 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    0    0     2.016
    2    0    0     4.034
    3    0    0     6.058
    4    0    0     8.089
    1    1    0     2.123
    2    1    0     4.089
    0    2    0     1.334
    1    2    0     2.417
    3    2    0     6.204
    4    2    0     8.200
    0    4    0     2.668
    0    6    0     4.004
    3    6    0     7.270
    4    6    0     9.038
    0    8    0     5.342
    4    8    0     9.714
    0   12    0     8.028
    1   12    0     8.280
    1   13    0     8.936
    0   14    0     9.377
    1   14    0     9.595
    4    1    1     8.459
   -4    2    1     8.024
   -3    2    1     6.059
   -2    2    1     4.165
    0    2    1     1.781
    1    2    1     2.879
    3    2    1     6.563
    4    2    1     8.539
    0    3    1     2.323
   -4    4    1     8.354
   -2    4    1     4.765
   -1    4    1     3.396
    0    4    1     2.918
    1    4    1     3.693
    4    4    1     8.850
    4    5    1     9.077
    0    7    1     4.820
    1    7    1     5.326
    0    8    1     5.471
    1    8    1     5.923
   -1    9    1     6.370
    0    9    1     6.128
    0   10    1     6.787
    1   10    1     7.158
    0   11    1     7.450
    0   12    1     8.115
    1   12    1     8.428
    1   13    1     9.073
    0   14    1     9.452
    1   14    1     9.724
   -4    0    2     7.909
   -3    0    2     5.996
   -2    0    2     4.201
   -1    0    2     2.745
    0    0    2     2.360
    1    0    2     3.427
   -4    1    2     7.938
   -2    1    2     4.253
   -1    1    2     2.825
    0    1    2     2.453
    1    1    2     3.491
    2    1    2     5.151
   -4    2    2     8.022
    0    2    2     2.711
    1    2    2     3.678
    1    3    2     3.969
   -2    5    2     5.368
   -4    6    2     8.877
    1    6    2     5.274
    2    6    2     6.496
   -2    7    2     6.290
    0    7    2     5.237
   -3    8    2     8.044
    1    8    2     6.352
    0   11    2     7.728
    1   11    2     8.122
   -2   12    2     9.073
    0   12    2     8.372
    1   12    2     8.737
    2   12    2     9.533
    0   13    2     9.021
    1   13    2     9.362
    2    1    3     5.971
    4    1    3     9.561
   -4    2    3     8.195
   -2    2    3     4.931
   -1    2    3     3.904
    0    2    3     3.785
    1    2    3     4.644
    2    2    3     6.082
   -4    4    3     8.518
   -2    4    3     5.447
    0    4    3     4.436
    2    4    3     6.509
    4    4    3     9.910
    0    5    3     4.868
    2    5    3     6.813
    1    7    3     6.458
   -2    8    3     7.155
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details

TITL db592sc3 in P2(1)/c
CELL   10.0400   29.5980   17.1530     90.00    102.76     90.00
SPGR P21/c
# Solvent Accessible Volume =       769
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.286 0.165 0.332 !       2.96 eA-3
Q102 0.505 0.853 0.295 !       2.04 eA-3
C103 0.638 0.835 0.619 !       1.72 eA-3
C104 0.435 0.170 0.444 !       1.60 eA-3
C105 0.510 0.672 0.109 !       1.55 eA-3
C106 0.629 0.174 0.425 !       1.14 eA-3
Q107 0.186 0.421 0.176 !       0.94 eA-3
C108 0.471 0.671 0.207 !       0.94 eA-3
C109 0.520 0.742 0.330 !       0.93 eA-3
Q110 0.050 0.924 0.172 !       0.85 eA-3
Q111 0.933 0.924 0.328 !       0.85 eA-3
Q112 0.688 0.787 0.547 !       0.77 eA-3
C113 0.490 0.168 0.490 !       0.74 eA-3
Q114 0.304 0.737 0.466 !       0.71 eA-3
Q115 0.458 0.143 0.096 !       0.69 eA-3
Q116 0.433 0.134 0.002 !       0.69 eA-3
C117 0.603 0.692 0.951 !       0.66 eA-3
Q118 0.674 0.485 0.552 !       0.65 eA-3
C119 0.506 0.836 0.418 !       0.60 eA-3
Q120 0.931 0.929 0.404 !       0.59 eA-3
C121 0.456 0.198 0.565 !       0.57 eA-3
Q122 0.482 0.712 0.328 !       0.57 eA-3
Q123 0.398 0.726 0.107 !       0.55 eA-3
C124 0.447 0.320 0.111 !       0.55 eA-3
Q125 0.570 0.525 0.403 !       0.54 eA-3
Q126 0.405 0.416 0.294 !       0.53 eA-3
Q127 0.366 0.228 0.888 !       0.52 eA-3
Q128 0.707 0.304 0.723 !       0.50 eA-3
;

_shelx_fab_checksum              46086

####################################################################### 
# 
# 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_Cpd-2a-s16prr168_sq
_database_code_depnum_ccdc_archive 'CCDC 1555059'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.13(C296 H176 N32 O64 Zn16)'
_chemical_formula_sum            'C49 H50 N8 O12 Zn2'
_chemical_formula_weight         1073.71
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless tablet'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   21.7570(4)
_cell_length_b                   21.7570(4)
_cell_length_c                   34.6535(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16403.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17577
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.9550
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.042
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.750
_diffrn_reflns_Laue_measured_fraction_max 0.740
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56809
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.056
_diffrn_reflns_theta_min         3.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1998
_reflns_number_total             3216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1169
_refine_ls_restrained_S_all      1.716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3989
_refine_ls_wR_factor_ref         0.4342
_refine_special_details          
;
Attaining a reasonable model in the case of this structure was 
fraught with difficulty. Integration of the raw images, using 
the default settings, in the CrysAlisPro software offered a 
tetragonal P-type Bravais lattice. Efforts to assign an 
appropriate space group were not straightforward (with no 
consistency achievable between the space group determination 
algorithms in Olex2, WinGX, SHELXL, superflip solution 
routines or good old-fashioned human determination of the 
absences is present. 
Ultimately, however, a solution was brokered in space group 
P42/mnm with similar unit cell parameters to those reported 
here. The accompanying Rint was an entirely credible value of 
0.0638, but the R1 value was in the region of just below 20% 
and there were violations of the n-glide absence condition. 
These observations combined to suggest that something was 
clearly wrong and, at minimum, twinning of the sample should 
be explored. What ensued was several days dominated by data 
integration and efforts to solve the structure in twinned and 
untwinned tetragonal, orthorhombic, monoclinic and triclinic 
settings -- but none of these extensive efforts resulted 
in a model improvement over that which had been obtained in 
space group P42/mnm. 
At this point, this crystallographer had attained an high level 
of intimacy with every frame of data obtained, which bordered on 
unhealthy bewilderment. During the development of this relationship 
it had also become clear that there was a weakness in the 
intensities of those data which would be systematically absent 
were the Bravais lattice an I-type. Thus, it was a case of 
returning to reintegrate the data with a higher spike threshold 
at the outset. The resultant dataset emerged as tetragonal I, the 
highest possible suggested space group symmetry was I4/mmm, and 
this ultimately afforded the model presented herein with a more 
sensible set of residuals that have been previously obtained from 
the model refined in the tetragonal P-type lattice. 
Now, while this is the optimal refinement that could be obtained 
from these data, the results are presented with caveats. On the 
plus side, the architecture of the MOF (similar to that obtained 
in the P42/mnm model) is unambiguous. Clearly, there were 
deficiencies in the original data which may point to a more 
complicated twinning type being present than was possible to 
resolve. (While lower symmetry I-type tetragonal, orthorhombic 
and monoclinic space groups were also explored, they offered 
(where a solution was possible) no improvement over achieved  
that in I4/mmm). The superflip routine implemented in their WinGX 
software, which is not biased by space group knowledge, did 
however with the space group presented here.
With respect to the structure itself, the asymmetric unit 
comprises half of the zinc centre, half of an ndc ligand, half 
of a di-pyridyl-pyrazole ligand and some diffuse solvent. With 
the exception of C2, the aromatic carbons in the dicarboxylate 
ligand were modelled for disorder over two sites in a 50:50 
ratio. The ADPs associated with these fractional occupancy 
carbons suggest some waving of the naphthalene core about the
 C1-C2 axis. C5/5A and C6/6A were refined isotropically as a 
result, and because of the electron density smearing in this 
region, several C-C distance restraints were also included in 
the model. Indeed, there was some evidence for additional 
disorder of C5/5A and C6/C6A on the opposing side of the central 
phenyl group (i.e. attached to C3/C3A rather than C2/C2A), but 
this was not at a level that could be modelled with any 
credibility. Crystallographically induced disorder about a 
mirror plane was also prevalent in di-pyridyl-pyrazole moiety, 
with atoms N1, and C7-C13 present at half site occupancy. Additional 
disorder (50:50 ratio) was also counted for in the case of N2. In 
order to assist refinement, the pyridyl ring was treated as a rigid 
hexagon, while distance restraints were employed for the pyrazole ring 
and ADP restraints were included throughout. The pyrazole hydrogen was 
included as being disordered in equal measure over the nitrogen 
content of said 5-membered ring.
Diffuse solvent in the pores was treated using the solvent mask 
algorithm in Olex2 and an allowance of one molecule of DMF per 
asymmetric unit has been made for same in the formula presented 
here.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N2-C12 = C12-C13 = N2A-C12
 1.42 with sigma of 0.005
 C5A-C4A = C5-C4
 1.4 with sigma of 0.005
 C6A-C5A = C5-C6
 1.4 with sigma of 0.005
 C6_$4-C6_$5 \\sim C6A_$4-C6A_$5 \\sim C5_$5-C4_$5 \\sim C5_$5-C6_$5 \\sim
C5A_$5-C4A_$5 ~
 C5A_$5-C6A_$5 \\sim C2-C4 \\sim C2-C4A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N1 \\sim C7 \\sim C8 \\sim C7 \\sim C9 \\sim C10 \\sim C11: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.005
C3 \\sim C4 \\sim C3A \\sim C4A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.005
Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: N2(0.25) H2(0.125) N2A(0.25) H2A(0.125) N1(0.5) C11(0.5) H11(0.5)
 C10(0.5) H10(0.5) C9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C13(0.25) H13(0.25)
 C3(0.5) H3(0.5) C4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C12(0.5)
 Fixed Uiso: C5(0.2) C6(0.3) C5A(0.2) C6A(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N2A(H2A), C11(H11), C10(H10), C8(H8), C7(H7), C13(H13), C3(H3),
 C5(H5), C6(H6), C3A(H3A), C5A(H5A), C6A(H6A)
5.b Fitted hexagon refined as free rotating group:
 N1(C11,C10,C9,C8,C7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24493(4) 0.24493(4) 0.29261(3) 0.0286(5) Uani 1 2 d S T P . .
O1 O 0.24782(15) 0.1562(2) 0.27393(16) 0.0631(15) Uani 1 1 d . . . . .
O2 O 0.25239(16) 0.1626(3) 0.21031(16) 0.0745(19) Uani 1 1 d . . . . .
N2 N 0.1130(5) 0.2702(6) 0.4812(4) 0.045(5) Uani 0.25 1 d D U . A 1
H2 H 0.0835 0.2820 0.4664 0.054 Uiso 0.125 1 calc R . . A 1
N2A N 0.1107(5) 0.2302(6) 0.4808(4) 0.044(5) Uani 0.25 1 d D U . A 2
H2A H 0.0802 0.2217 0.4659 0.052 Uiso 0.125 1 calc R . . A 2
N1 N 0.2219(4) 0.2476(3) 0.34920(17) 0.058(3) Uani 0.5 1 d . U . A -1
C11 C 0.1601(4) 0.2495(2) 0.35942(19) 0.082(4) Uani 0.5 1 d G U . A -1
H11 H 0.1301 0.2506 0.3404 0.099 Uiso 0.5 1 calc R . . A -1
C10 C 0.1433(4) 0.2498(2) 0.3981(2) 0.097(4) Uani 0.5 1 d G U . A -1
H10 H 0.1020 0.2511 0.4050 0.116 Uiso 0.5 1 calc R . . A -1
C9 C 0.1883(5) 0.2483(3) 0.42660(16) 0.077(3) Uani 0.5 1 d G U . A -1
C8 C 0.2500(4) 0.2464(4) 0.4164(2) 0.074(3) Uani 0.5 1 d G U . A -1
H8 H 0.2801 0.2453 0.4354 0.089 Uiso 0.5 1 calc R . . A -1
C7 C 0.2668(4) 0.2460(3) 0.3777(3) 0.073(4) Uani 0.5 1 d G U . A -1
H7 H 0.3081 0.2447 0.3709 0.088 Uiso 0.5 1 calc R . . A -1
C1 C 0.24995(18) 0.1317(4) 0.2420(3) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.2503(2) 0.0655(4) 0.2401(2) 0.059(2) Uani 1 1 d D . . . .
C13 C 0.2134(7) 0.2475(4) 0.5000 0.051(5) Uani 0.5 2 d DS TU P A .
H13 H 0.2562 0.2480 0.5000 0.061 Uiso 0.5 2 calc RS T P . .
C3 C 0.2840(7) 0.0302(5) 0.2676(5) 0.091(4) Uani 0.5 1 d . U . B 1
H3 H 0.3068 0.0507 0.2863 0.109 Uiso 0.5 1 calc R . . B 1
C4 C 0.2120(6) 0.0362(7) 0.2133(4) 0.096(4) Uani 0.5 1 d D U . B 1
C5 C 0.1877(9) 0.0560(9) 0.1779(4) 0.200 Uiso 0.5 1 d D . . B 1
H5 H 0.1938 0.0981 0.1750 0.240 Uiso 0.5 1 calc R . . B 1
C6 C 0.1572(9) 0.03223(11) 0.1454(6) 0.300 Uiso 0.5 1 d D . . B 1
H6 H 0.1392 0.0563 0.1263 0.360 Uiso 0.5 1 calc R . . B 1
C3A C 0.2191(6) 0.0324(6) 0.2656(5) 0.089(4) Uani 0.5 1 d . U . B 2
H3A H 0.1962 0.0528 0.2843 0.107 Uiso 0.5 1 calc R . . B 2
C4A C 0.2840(7) 0.0373(6) 0.2103(4) 0.099(4) Uani 0.5 1 d D U . B 2
C5A C 0.3224(8) 0.0616(9) 0.1817(4) 0.200 Uiso 0.5 1 d D . . B 2
H5A H 0.3360 0.1017 0.1854 0.240 Uiso 0.5 1 calc R . . B 2
C6A C 0.3425(10) 0.03224(11) 0.1480(6) 0.300 Uiso 0.5 1 d D . . B 2
H6A H 0.3553 0.0545 0.1266 0.360 Uiso 0.5 1 calc R . . B 2
C12 C 0.1710(4) 0.2470(4) 0.4691(3) 0.053(3) Uani 0.5 1 d D U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0345(7) 0.0345(7) 0.0166(10) 0.0013(2) 0.0013(2) -0.0117(4)
O1 0.103(4) 0.020(2) 0.066(4) -0.006(2) -0.015(2) 0.0008(17)
O2 0.108(4) 0.037(4) 0.079(5) -0.003(2) 0.0090(19) -0.005(2)
N2 0.043(9) 0.066(9) 0.027(7) -0.005(7) -0.007(6) 0.022(7)
N2A 0.054(9) 0.041(8) 0.035(8) -0.005(6) 0.005(6) 0.008(7)
N1 0.052(6) 0.110(8) 0.011(5) -0.011(3) 0.012(3) -0.052(5)
C11 0.074(8) 0.150(8) 0.022(6) -0.002(5) 0.007(5) -0.038(6)
C10 0.084(8) 0.169(9) 0.037(7) 0.011(5) 0.009(6) -0.023(5)
C9 0.071(8) 0.139(9) 0.021(6) 0.023(5) -0.010(5) -0.016(6)
C8 0.063(8) 0.129(10) 0.030(6) 0.002(7) -0.005(6) -0.018(4)
C7 0.057(7) 0.128(9) 0.034(7) 0.014(5) 0.017(5) -0.004(5)
C1 0.046(5) 0.034(5) 0.106(7) -0.005(4) 0.002(4) -0.001(3)
C2 0.050(5) 0.020(4) 0.106(6) -0.003(4) 0.015(3) -0.007(3)
C13 0.034(8) 0.047(8) 0.071(9) 0.000 0.000 -0.004(6)
C3 0.094(9) 0.032(7) 0.145(8) -0.003(7) 0.011(8) 0.001(5)
C4 0.091(8) 0.057(8) 0.141(8) 0.010(6) -0.004(7) -0.001(5)
C3A 0.094(9) 0.036(7) 0.137(8) 0.000(7) 0.016(8) -0.004(5)
C4A 0.091(8) 0.051(8) 0.154(8) 0.005(6) 0.011(7) 0.004(6)
C12 0.049(7) 0.080(7) 0.030(6) -0.017(4) 0.013(5) -0.007(5)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.970(2) 25 ?
Zn1 O1 2.036(5) . ?
Zn1 O1 2.037(5) 24 ?
Zn1 O2 2.015(6) 16 ?
Zn1 O2 2.015(6) 25 ?
Zn1 N1 2.025(5) . ?
O1 C1 1.230(9) . ?
O2 Zn1 2.016(6) 25 ?
O2 C1 1.289(10) . ?
N2 N2 1.30(3) 19_556 ?
N2 H2 0.8600 . ?
N2 C12 1.420(5) . ?
N2A N2A 1.33(3) 19_556 ?
N2A H2A 0.8600 . ?
N2A C12 1.420(5) . ?
N1 C11 1.3900 . ?
N1 C7 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C9 C12 1.520(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C1 C2 1.440(11) . ?
C2 C3 1.429(17) . ?
C2 C4 1.402(5) . ?
C2 C3A 1.329(17) . ?
C2 C4A 1.405(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.415(5) . ?
C13 C12 1.415(5) 19_556 ?
C3 C3 1.31(2) 23 ?
C3 H3 0.9300 . ?
C4 C4 1.57(3) 23 ?
C4 C5 1.403(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C6 C6 1.403(5) 23 ?
C6 H6 0.9300 . ?
C3A C3A 1.41(2) 23 ?
C3A H3A 0.9300 . ?
C4A C4A 1.63(3) 23 ?
C4A C5A 1.401(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.400(4) . ?
C6A C6A 1.403(5) 23 ?
C6A H6A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 75.64(16) 24 25 ?
O1 Zn1 Zn1 75.64(16) . 25 ?
O1 Zn1 O1 87.56(19) . 24 ?
O2 Zn1 Zn1 82.76(16) 25 25 ?
O2 Zn1 Zn1 82.76(16) 16 25 ?
O2 Zn1 O1 88.89(12) 16 . ?
O2 Zn1 O1 88.89(12) 25 24 ?
O2 Zn1 O1 158.3(2) 16 24 ?
O2 Zn1 O1 158.3(2) 25 . ?
O2 Zn1 O2 86.6(2) 16 25 ?
O2 Zn1 N1 91.6(2) 25 . ?
O2 Zn1 N1 107.2(3) 16 . ?
N1 Zn1 Zn1 168.3(3) . 25 ?
N1 Zn1 O1 110.0(2) . . ?
N1 Zn1 O1 94.1(3) . 24 ?
C1 O1 Zn1 134.4(6) . . ?
C1 O2 Zn1 124.4(6) . 25 ?
N2 N2 H2 126.4 19_556 . ?
N2 N2 C12 107.2(7) 19_556 . ?
C12 N2 H2 126.4 . . ?
N2A N2A H2A 126.7 19_556 . ?
N2A N2A C12 106.6(7) 19_556 . ?
C12 N2A H2A 126.7 . . ?
C11 N1 Zn1 119.1(5) . . ?
C11 N1 C7 120.0 . . ?
C7 N1 Zn1 120.8(5) . . ?
N1 C11 H11 120.0 . . ?
N1 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C12 120.9(7) . . ?
C8 C9 C12 119.1(7) . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
N1 C7 H7 120.0 . . ?
C8 C7 N1 120.0 . . ?
C8 C7 H7 120.0 . . ?
O1 C1 O2 122.8(9) . . ?
O1 C1 C2 118.5(8) . . ?
O2 C1 C2 118.8(8) . . ?
C3 C2 C1 120.6(9) . . ?
C4 C2 C1 118.9(9) . . ?
C4 C2 C3 120.2(11) . . ?
C3A C2 C1 120.5(9) . . ?
C3A C2 C4A 121.2(11) . . ?
C4A C2 C1 118.2(8) . . ?
C12 C13 H13 130.8 19_556 . ?
C12 C13 H13 130.8 . . ?
C12 C13 C12 98.4(12) 19_556 . ?
C2 C3 H3 118.7 . . ?
C3 C3 C2 122.6(7) 23 . ?
C3 C3 H3 118.7 23 . ?
C2 C4 C4 117.1(7) . 23 ?
C2 C4 C5 131.5(15) . . ?
C5 C4 C4 107.9(10) . 23 ?
C4 C5 H5 110.1 . . ?
C4 C5 C6 139.8(18) . . ?
C6 C5 H5 110.1 . . ?
C5 C6 H6 124.2 . . ?
C6 C6 C5 111.6(9) 23 . ?
C6 C6 H6 124.2 23 . ?
C2 C3A C3A 122.8(7) . 23 ?
C2 C3A H3A 118.6 . . ?
C3A C3A H3A 118.6 23 . ?
C2 C4A C4A 115.9(7) . 23 ?
C5A C4A C2 131.7(14) . . ?
C5A C4A C4A 112.2(10) . 23 ?
C4A C5A H5A 116.4 . . ?
C6A C5A C4A 127.2(18) . . ?
C6A C5A H5A 116.4 . . ?
C5A C6A C6A 117.2(9) . 23 ?
C5A C6A H6A 121.4 . . ?
C6A C6A H6A 121.4 23 . ?
N2 C12 C9 119.9(9) . . ?
C13 C12 N2 110.7(11) . . ?
C13 C12 N2A 112.9(12) . . ?
C13 C12 C9 124.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 1.8(7) . . . . ?
Zn1 O1 C1 C2 -178.8(3) . . . . ?
Zn1 O2 C1 O1 1.5(6) 25 . . . ?
Zn1 O2 C1 C2 -178.0(3) 25 . . . ?
Zn1 N1 C11 C10 178.4(4) . . . . ?
Zn1 N1 C7 C8 -178.4(4) . . . . ?
O1 C1 C2 C3 -38.6(10) . . . . ?
O1 C1 C2 C4 134.7(10) . . . . ?
O1 C1 C2 C3A 34.3(12) . . . . ?
O1 C1 C2 C4A -146.2(9) . . . . ?
O2 C1 C2 C3 140.8(9) . . . . ?
O2 C1 C2 C4 -45.8(10) . . . . ?
O2 C1 C2 C3A -146.2(10) . . . . ?
O2 C1 C2 C4A 33.3(11) . . . . ?
N2 N2 C12 N2A 85.3(15) 19_556 . . . ?
N2 N2 C12 C9 -172.8(6) 19_556 . . . ?
N2 N2 C12 C13 -15.5(9) 19_556 . . . ?
N2A N2A C12 N2 -83.5(14) 19_556 . . . ?
N2A N2A C12 C9 176.7(6) 19_556 . . . ?
N2A N2A C12 C13 10.5(9) 19_556 . . . ?
N1 C11 C10 C9 0.0 . . . . ?
C11 N1 C7 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C10 C9 C12 -178.5(6) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C12 N2 -23.9(12) . . . . ?
C10 C9 C12 N2A 17.8(12) . . . . ?
C10 C9 C12 C13 -177.7(7) . . . . ?
C9 C8 C7 N1 0.0 . . . . ?
C8 C9 C12 N2 157.7(9) . . . . ?
C8 C9 C12 N2A -160.7(9) . . . . ?
C8 C9 C12 C13 3.8(10) . . . . ?
C7 N1 C11 C10 0.0 . . . . ?
C1 C2 C3 C3 177.8(4) . . . 23 ?
C1 C2 C4 C4 -177.7(4) . . . 23 ?
C1 C2 C4 C5 26(2) . . . . ?
C1 C2 C3A C3A -178.4(4) . . . 23 ?
C1 C2 C4A C4A 178.5(4) . . . 23 ?
C1 C2 C4A C5A 4(2) . . . . ?
C2 C4 C5 C6 168(2) . . . . ?
C2 C4A C5A C6A -163.7(19) . . . . ?
C3 C2 C4 C4 -4.3(10) . . . 23 ?
C3 C2 C4 C5 -160(2) . . . . ?
C3 C2 C3A C3A -67.7(8) . . . 23 ?
C3 C2 C4A C4A 53.7(8) . . . 23 ?
C3 C2 C4A C5A -120.6(18) . . . . ?
C4 C2 C3 C3 4.6(11) . . . 23 ?
C4 C2 C3A C3A 61.7(9) . . . 23 ?
C4 C2 C4A C4A -69.5(7) . . . 23 ?
C4 C2 C4A C5A 116.2(19) . . . . ?
C4 C4 C5 C6 11(3) 23 . . . ?
C4 C5 C6 C6 -11(3) . . . 23 ?
C3A C2 C3 C3 67.3(9) . . . 23 ?
C3A C2 C4 C4 -56.2(8) . . . 23 ?
C3A C2 C4 C5 148(2) . . . . ?
C3A C2 C4A C4A -2.0(12) . . . 23 ?
C3A C2 C4A C5A -176.3(18) . . . . ?
C4A C2 C3 C3 -59.3(9) . . . 23 ?
C4A C2 C4 C4 71.2(7) . . . 23 ?
C4A C2 C4 C5 -85(2) . . . . ?
C4A C2 C3A C3A 2.2(13) . . . 23 ?
C4A C4A C5A C6A 22(2) 23 . . . ?
C4A C5A C6A C6A -23(3) . . . 23 ?
C12 C9 C8 C7 178.5(6) . . . . ?
C12 C13 C12 N2 23.0(13) 19_556 . . . ?
C12 C13 C12 N2A -15.5(13) 19_556 . . . ?
C12 C13 C12 C9 178.9(4) 19_556 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.583 -0.728 -0.584 8820.2 1722.6 ?

_shelx_fab_file                  
;
0 0 4 -204.5890 -1.2617
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21 5 12 -2.1275 0.1477
21 5 14 -3.7529 -0.1524
21 5 16 4.0003 0.0450
21 5 18 -6.3581 0.0807
21 5 20 3.5281 -0.1844
21 5 22 2.6492 0.1186
21 5 24 -2.0647 -0.0906
21 6 3 13.3990 0.0868
21 6 5 -2.7677 -0.0777
21 6 7 -4.9958 0.0484
21 6 9 -0.5765 -0.0738
21 6 11 3.5184 -0.0481
21 6 13 -0.8145 0.3767
21 6 15 -3.0775 -0.3144
21 6 17 0.7098 -0.2421
21 6 19 3.6729 0.2810
21 6 21 -0.0455 0.2645
21 6 23 -1.6528 0.0044
21 7 4 -5.8540 0.2597
21 7 6 0.8481 -0.1335
21 7 8 -0.3763 0.0519
21 7 10 -4.7106 -0.0239
21 7 12 -0.2884 -0.1125
21 7 14 1.6936 0.0273
21 7 16 8.7428 0.1095
21 7 18 -10.4663 -0.0612
21 7 20 -5.3455 -0.1082
21 7 22 -0.5043 0.0204
21 8 5 8.0161 -0.1408
21 8 7 -0.2241 -0.0205
21 8 9 -0.2095 0.1400
21 8 11 3.2348 0.0326
21 8 13 3.3153 0.0330
21 8 15 1.3612 -0.0677
21 8 17 2.3502 0.3461
21 8 19 -1.3915 0.3170
21 8 21 -1.6596 -0.2916
21 9 8 18.1893 -0.0028
21 9 10 -1.5608 0.0233
21 9 12 -6.6087 0.0269
21 9 14 7.6587 0.0120
21 9 16 5.1891 -0.2002
21 9 18 -2.9777 -0.0988
21 9 20 -0.7106 0.2167
21 10 9 -0.3539 0.1315
21 10 11 12.5490 -0.1407
21 10 13 11.5921 -0.2067
21 10 15 -2.2951 0.2778
21 10 17 3.9189 -0.0849
21 10 19 -1.4085 -0.6815
21 11 10 1.5873 0.0088
21 11 12 -3.6138 0.1231
21 11 14 2.3374 -0.1047
21 11 16 -4.0444 -0.3380
21 11 18 -2.3233 0.2018
21 12 13 4.3919 0.2062
21 12 15 -1.9185 0.3104
22 0 14 -4.2453 -0.0326
22 0 16 2.6916 0.0291
22 0 18 9.8587 -0.2687
22 0 20 2.3849 0.3428
22 0 22 2.9695 -0.3213
22 1 13 -5.6088 0.0842
22 1 15 -4.7677 -0.1542
22 1 17 -2.9538 0.2882
22 1 19 0.6422 -0.2280
22 1 21 2.7495 0.0924
22 1 23 2.6585 0.1402
22 2 12 -5.5107 -0.1455
22 2 14 1.3183 -0.1646
22 2 16 3.5832 0.4541
22 2 18 5.0691 -0.4880
22 2 20 1.2462 0.2002
22 2 22 -3.2176 -0.0971
22 3 11 3.8468 -0.0789
22 3 13 3.8823 -0.0276
22 3 15 0.0455 -0.0715
22 3 17 -3.6541 0.1746
22 3 19 -4.9649 0.0057
22 3 21 7.1342 -0.1847
22 3 23 5.4009 -0.0650
22 4 8 -2.3164 0.1315
22 4 10 13.7788 0.0067
22 4 12 -2.5573 0.0480
22 4 14 1.1142 0.2779
22 4 16 3.2131 -0.4792
22 4 18 -0.4628 0.4471
22 4 20 1.3785 0.0130
22 4 22 -5.2049 -0.5509
22 5 3 5.4748 0.0635
22 5 5 -15.5437 -0.1711
22 5 7 6.8182 -0.1951
22 5 9 -11.7501 0.0945
22 5 11 -4.3424 -0.0658
22 5 13 4.8238 -0.0569
22 5 15 -0.3846 0.0685
22 5 17 0.6443 -0.0938
22 5 19 3.3046 -0.0375
22 5 21 0.5315 -0.0868
22 6 4 -18.0203 0.3223
22 6 6 2.1130 -0.1579
22 6 8 -5.2405 0.0373
22 6 10 1.9853 0.1307
22 6 12 0.1209 -0.1904
22 6 14 -1.4283 0.1613
22 6 16 -2.2535 -0.0449
22 6 18 -8.8565 0.0820
22 6 20 -7.3353 -0.2051
22 7 5 2.9657 -0.1055
22 7 7 1.8969 0.0699
22 7 9 -5.5132 -0.0929
22 7 11 -9.4997 -0.0342
22 7 13 8.1823 0.1339
22 7 15 -0.0558 -0.0759
22 7 17 4.8042 0.0203
22 7 19 8.9754 0.1286
22 8 6 -8.4093 0.1089
22 8 8 -2.2921 0.2365
22 8 10 -4.5999 -0.1585
22 8 12 -0.0319 0.0883
22 8 14 -5.7398 -0.2582
22 8 16 -1.4009 0.1072
22 8 18 1.1557 -0.3179
22 9 9 -4.7558 -0.1125
22 9 11 -11.2868 0.1088
22 9 13 2.9953 -0.0222
22 9 15 -15.7431 -0.1504
22 9 17 2.8579 0.1465
22 10 10 -0.7051 -0.1578
22 10 12 3.0521 0.4623
22 10 14 -2.0162 -0.0857
22 10 16 -0.0236 0.1629
22 11 13 -1.1272 0.0923
23 0 13 -2.4437 -0.1269
23 0 15 -3.9638 0.0687
23 0 17 1.0705 0.4241
23 0 19 2.4503 -0.6090
23 0 21 -0.3444 0.6470
23 1 12 -0.9160 0.0708
23 1 14 0.6709 -0.1267
23 1 16 -0.5587 0.1240
23 1 18 0.4408 -0.0554
23 1 20 4.1852 -0.1138
23 2 9 3.0513 0.2095
23 2 11 -9.9440 -0.2856
23 2 13 -0.2599 0.5346
23 2 15 -0.1109 -0.6243
23 2 17 2.8618 0.1568
23 2 19 1.7000 0.1214
23 3 8 -1.1169 0.0339
23 3 10 1.2043 -0.1174
23 3 12 3.6122 0.0800
23 3 14 -4.6689 -0.0375
23 3 16 -3.7476 0.1944
23 3 18 -8.0256 0.1215
23 3 20 -5.6718 -0.1861
23 4 3 11.6987 -0.0209
23 4 5 -5.3706 0.0315
23 4 7 0.9897 0.2171
23 4 9 -0.6764 -0.0844
23 4 11 7.5014 0.2324
23 4 13 1.7586 -0.5466
23 4 15 0.0575 0.2487
23 4 17 -3.3846 0.0620
23 4 19 1.4062 -0.1922
23 5 2 -0.7642 0.0703
23 5 4 -0.2417 -0.0131
23 5 6 2.5493 -0.0944
23 5 8 2.4134 0.0517
23 5 10 0.1946 -0.0491
23 5 12 0.7624 0.0377
23 5 14 -5.4432 0.0144
23 5 16 -0.1399 -0.0908
23 5 18 -9.3073 0.1125
23 6 5 -1.0662 -0.1614
23 6 7 0.6030 0.1863
23 6 9 -2.6860 -0.4749
23 6 11 3.3993 0.3412
23 6 13 -4.2987 0.0358
23 6 15 -2.3062 -0.0553
23 6 17 0.7158 -0.2594
23 7 6 5.2274 0.0341
23 7 8 -2.9329 -0.0208
23 7 10 -3.4938 0.2131
23 7 12 0.6056 -0.0719
23 7 14 5.0825 -0.0633
23 7 16 9.0456 0.1158
23 8 7 4.8686 -0.3863
23 8 9 -0.3923 0.3680
23 8 11 -2.9561 -0.2512
23 8 13 2.4824 -0.1135
23 8 15 0.4204 -0.2250
23 9 10 1.3069 -0.1158
23 9 12 -4.6962 -0.0138
23 9 14 4.8284 0.3396
24 0 10 -3.3227 -0.1035
24 0 12 -0.6489 0.6068
24 0 14 2.7265 -0.4985
24 0 16 -0.6817 0.2085
24 0 18 2.3031 0.3731
24 1 9 -2.1937 0.2111
24 1 11 2.7930 0.0537
24 1 13 -2.0652 0.0081
24 1 15 5.4238 -0.0886
24 1 17 2.8896 0.0876
24 2 6 10.3818 0.0530
24 2 8 -0.6765 0.0824
24 2 10 2.8089 -0.0842
24 2 12 -2.7997 -0.1564
24 2 14 1.2854 -0.3421
24 2 16 -0.5785 0.4943
24 3 1 5.8449 -0.1278
24 3 3 6.6126 0.0165
24 3 5 -6.8746 0.0161
24 3 7 7.9361 0.1267
24 3 9 -3.8578 -0.0577
24 3 11 -2.6132 0.1585
24 3 13 -10.5934 0.0695
24 3 15 -0.8334 0.0336
24 3 17 -0.9749 0.0252
24 4 2 -7.6565 -0.1779
24 4 4 -16.9849 -0.0081
24 4 6 -3.7284 0.1259
24 4 8 -2.5527 -0.2968
24 4 10 -4.9437 -0.1997
24 4 12 -4.2296 -0.0550
24 4 14 1.5361 0.3343
24 4 16 0.5537 -0.3771
24 5 5 2.2092 0.0795
24 5 7 3.6791 0.2511
24 5 9 -0.2412 0.0188
24 5 11 10.4107 0.0350
24 5 13 -4.3580 -0.0573
24 5 15 -6.1936 0.1159
24 6 6 -9.2521 -0.1340
24 6 8 0.0210 -0.2099
24 6 10 -4.7394 0.3352
24 6 12 0.9440 -0.0291
24 6 14 0.6482 -0.1052
24 7 7 5.8603 -0.0784
24 7 9 6.1915 0.2662
24 7 11 6.6975 -0.2894
24 7 13 4.6425 0.1320
24 8 10 -5.6121 -0.1687
25 0 7 -0.8747 -0.4553
25 0 9 4.4983 0.4939
25 0 11 -8.9167 -0.4042
25 0 13 3.9131 -0.0163
25 1 4 -0.0999 0.0514
25 1 6 10.8160 0.0121
25 1 8 -7.0316 0.0728
25 1 10 -0.2242 -0.0655
25 1 12 -1.5157 0.0322
25 1 14 0.6402 0.0568
25 2 1 -1.6750 0.0574
25 2 3 6.2343 -0.2239
25 2 5 3.3525 0.3085
25 2 7 1.6610 -0.3248
25 2 9 4.4843 0.0575
25 2 11 -3.0354 0.0607
25 2 13 2.5532 0.1267
25 3 2 -2.2096 -0.1476
25 3 4 2.9115 0.1682
25 3 6 8.6155 -0.1584
25 3 8 -1.7222 0.0613
25 3 10 -6.0839 0.0352
25 3 12 1.3882 -0.1747
25 4 5 -2.1216 -0.4317
25 4 7 -3.7182 0.2674
25 4 9 -2.0645 -0.0033
25 4 11 5.0476 0.0464
25 5 6 0.7792 0.0617
25 5 8 8.7762 0.0112
25 5 10 -4.6804 0.0549
26 0 0 19.6981 -0.4553
26 0 2 -10.0203 -0.4046
26 0 4 9.6065 0.1710
26 0 6 -6.8093 -0.1267
26 0 8 -2.1821 -0.0269
26 1 1 1.5280 0.1341
26 1 3 -4.4750 -0.4054
26 1 5 -5.4335 0.2112
26 1 7 5.5360 0.0086
26 2 4 -2.9978 0.5608
26 2 6 -6.4398 -0.1757
0 0 0 0.0 0.0
;

_iucr_refine_instructions_details 
;
TITL New: s16prr168
CELL 1.54184 21.757 21.757 34.6535 90 90 90
ZERR 32 0.0004 0.0004 0.0011 0 0 0
LATT 2
SYMM -Y,+X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X,+Z
SYMM +X,-Y,-Z
SYMM +Y,+X,-Z
SYMM -X,+Y,-Z
SYMM -Y,-X,-Z
SFAC C H N O Zn
UNIT 392 400 64 96 16
EQIV $1 +Y,+X,+Z
EQIV $2 +Y,+X,1-Z
EQIV $3 +X,+Y,1-Z
EQIV $4 0.5+Y,0.5-X,0.5-Z
EQIV $5 0.5-Y,0.5-X,0.5-Z
DFIX 1.42 0.005 N2 C12 C12 C13 N2A C12
DFIX 1.4 0.005 C5A C4A C5 C4
DFIX 1.4 0.005 C6A C5A C5 C6
SADI 0.005 C6_$4 C6_$5 C6A_$4 C6A_$5 C5_$5 C4_$5 C5_$5 C6_$5 C5A_$5 C4A_$5 =
 C5A_$5 C6A_$5 C2 C4 C2 C4A
SIMU 0.01 0.005 2 N1 C7 C8 C7 C9 C10 C11
SIMU 0.01 0.005 2 C3 C4 C3A C4A
ISOR 0.01 0.02 N2 N2A C12 C13
ISOR 0.03 0.01 C4 C4A
 
L.S. 17 0 78
PLAN  -2
FREE C5A C5
FREE N2 N2A_$3
FREE N2 H2A
FREE N2A N2_$3
FREE N2A H2
FREE C13 C13_$2
FREE C13 C13_$1
BOND $H
CONF
ABIN
fmap 2
acta
SHEL 999 0.82
OMIT 0 1 15
OMIT 4 6 16
OMIT 2 2 4
OMIT 1 4 1
OMIT 0 7 7
REM <olex2.extras>
REM <HklSrc "%.\\s16prr168_sq.hkl">
REM </olex2.extras>
 
WGHT    0.200000
FVAR       0.93513
ZN1   5    0.244934    0.244934    0.292609    10.50000    0.03453    0.03453 =
         0.01662    0.00135    0.00135   -0.01174
O1    4    0.247818    0.156235    0.273927    11.00000    0.10272    0.02014 =
         0.06643   -0.00602   -0.01547    0.00084
O2    4    0.252394    0.162588    0.210307    11.00000    0.10789    0.03660 =
         0.07905   -0.00284    0.00896   -0.00536
PART 1
N2    3    0.113049    0.270187    0.481183    10.25000    0.04275    0.06560 =
         0.02666   -0.00512   -0.00718    0.02195
AFIX  43
H2    2    0.083521    0.282008    0.466449    10.12500   -1.20000
AFIX   0
PART 0
PART 2
N2A   3    0.110689    0.230176    0.480770    10.25000    0.05422    0.04143 =
         0.03540   -0.00481    0.00450    0.00779
AFIX  43
H2A   2    0.080173    0.221656    0.465930    10.12500   -1.20000
AFIX  66
PART 0
PART -1
N1    3    0.221878    0.247594    0.349204    10.50000    0.05223    0.11049 =
         0.01072   -0.01103    0.01211   -0.05236
C11   1    0.160127    0.249506    0.359420    10.50000    0.07414    0.14974 =
         0.02243   -0.00155    0.00702   -0.03765
AFIX  43
H11   2    0.130050    0.250555    0.340362    10.50000   -1.20000
AFIX  65
C10   1    0.143330    0.249848    0.398119    10.50000    0.08396    0.16873 =
         0.03719    0.01148    0.00935   -0.02292
AFIX  43
H10   2    0.102015    0.251127    0.404954    10.50000   -1.20000
AFIX  65
C9    1    0.188284    0.248279    0.426604    10.50000    0.07125    0.13887 =
         0.02085    0.02317   -0.01030   -0.01602
C8    1    0.250035    0.246368    0.416389    10.50000    0.06315    0.12948 =
         0.03021    0.00249   -0.00475   -0.01765
AFIX  43
H8    2    0.280112    0.245319    0.435447    10.50000   -1.20000
AFIX  65
C7    1    0.266833    0.246026    0.377689    10.50000    0.05726    0.12801 =
         0.03395    0.01351    0.01739   -0.00422
AFIX  43
H7    2    0.308149    0.244747    0.370855    10.50000   -1.20000
AFIX   0
PART 0
C1    1    0.249955    0.131654    0.242003    11.00000    0.04587    0.03407 =
         0.10554   -0.00528    0.00200   -0.00129
C2    1    0.250296    0.065529    0.240050    11.00000    0.04986    0.01986 =
         0.10623   -0.00298    0.01489   -0.00673
C13   1    0.213442    0.247512    0.500000    10.25000    0.03427    0.04749 =
         0.07146    0.00000    0.00000   -0.00434
AFIX  43
H13   2    0.256184    0.248025    0.500001    10.25000   -1.20000
AFIX   0
PART 1
C3    1    0.283974    0.030173    0.267641    10.50000    0.09436    0.03212 =
         0.14547   -0.00293    0.01102    0.00061
AFIX  43
H3    2    0.306775    0.050713    0.286322    10.50000   -1.20000
AFIX   0
C4    1    0.212010    0.036162    0.213255    10.50000    0.09072    0.05713 =
         0.14056    0.01016   -0.00382   -0.00065
C5    1    0.187737    0.056020    0.177872    10.50000   10.20000
AFIX  43
H5    2    0.193780    0.098086    0.174989    10.50000   -1.20000
AFIX   0
C6    1    0.157172    0.032234    0.145450    10.50000   10.30000
AFIX  43
H6    2    0.139163    0.056254    0.126346    10.50000   -1.20000
AFIX   0
PART 0
PART 2
C3A   1    0.219058    0.032400    0.265616    10.50000    0.09351    0.03621 =
         0.13706   -0.00042    0.01554   -0.00380
AFIX  43
H3A   2    0.196209    0.052846    0.284314    10.50000   -1.20000
AFIX   0
C4A   1    0.283987    0.037343    0.210339    10.50000    0.09112    0.05120 =
         0.15352    0.00492    0.01094    0.00407
C5A   1    0.322362    0.061641    0.181675    10.50000   10.20000
AFIX  43
H5A   2    0.335972    0.101722    0.185412    10.50000   -1.20000
AFIX   0
C6A   1    0.342482    0.032239    0.148026    10.50000   10.30000
AFIX  43
H6A   2    0.355304    0.054514    0.126582    10.50000   -1.20000
AFIX   0
PART 0
C12   1    0.170957    0.247002    0.469093    10.50000    0.04863    0.08005 =
         0.02997   -0.01749    0.01272   -0.00695
HKLF 4
 
REM  New: s16prr168
REM R1 =  0.1169 for    1998 Fo > 4sig(Fo)  and  0.1381 for all    3216 data
REM    166 parameters refined using    131 restraints
 
END  
     
WGHT      0.2000      0.0000 

REM Highest difference peak  1.865,  deepest hole -1.128,  1-sigma level  0.133
Q1    1   0.2986  0.0348  0.2590  11.00000  0.05    0.71
Q2    1   0.2115  0.0475  0.2459  11.00000  0.05    0.66

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.1169 for 1998 Fo > 4sig(Fo) and 0.1381 for all 57115 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.86, deepest hole -1.13
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1381
  REM R1_gt = 0.1169
  REM wR_ref = 0.4342
  REM GOOF = 1.704
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 57115
  REM Reflections_gt = 1998
  REM Parameters = n/a
  REM Hole = -1.13
  REM Peak = 1.86
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_Cpd-3-k10adb14
_database_code_depnum_ccdc_archive 'CCDC 1555061'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_date             2016-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H14 N4 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C24 H21 N5 O5 Zn'
_chemical_formula_weight         524.83
_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                   10.14400(10)
_cell_length_b                   13.97600(10)
_cell_length_c                   16.1920(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2295.58(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65176
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44382
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4954
_reflns_number_total             5253
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_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    'SHELXS-97 (Sheldrick 1990)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;

1 molecule of DMF in the asymmetric unit. C22 and 
C23 disordered over 2 sites in a 60:40 ratio. 
Hydrogen bonding present.
 
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.092(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+0.9409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.908(12) 0.092(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: O5(0.6) C22(0.6) H22(0.6) C23(0.6) H23A(0.6) H23B(0.6) H23C(0.6)
 O5A(0.4) C22A(0.4) H22A(0.4) C23A(0.4) H23D(0.4) H23E(0.4) H23F(0.4)
4.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
  C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C22A(H22A)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_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 0.05500(3) 0.42216(2) 0.67243(2) 0.01606(9) Uani 1 1 d . . . . .
O1 O -0.10173(17) 0.42104(18) 0.74656(11) 0.0198(4) Uani 1 1 d . . . . .
O2 O -0.21352(18) 0.42834(19) 0.62939(11) 0.0194(4) Uani 1 1 d . . . . .
O3 O -0.80675(17) 0.41954(19) 0.76123(12) 0.0234(4) Uani 1 1 d . . . . .
O4 O -0.70410(17) 0.4189(2) 0.64073(12) 0.0221(4) Uani 1 1 d . . . . .
O5 O -0.3467(5) 0.1807(4) 0.6425(3) 0.0576(13) Uani 0.6 1 d . . P A 1
N1 N 0.0557(3) 0.55518(15) 0.62023(14) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.1458(3) 0.87297(17) 0.47710(15) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.1372(3) 0.96864(17) 0.47720(15) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.1834 1.0057 0.4441 0.024 Uiso 1 1 calc R . . . .
N4 N 0.0425(3) 1.29298(16) 0.61448(14) 0.0201(5) Uani 1 1 d . . . . .
N5 N -0.5061(4) 0.1775(3) 0.7336(2) 0.0429(9) Uani 1 1 d . . . . .
C1 C -0.2096(2) 0.4243(3) 0.70696(16) 0.0163(5) Uani 1 1 d . . . . .
C2 C -0.3344(3) 0.4244(2) 0.75569(16) 0.0178(5) Uani 1 1 d . . . . .
C3 C -0.3298(3) 0.4304(3) 0.84145(18) 0.0307(7) Uani 1 1 d . . . . .
H3A H -0.2470 0.4324 0.8688 0.037 Uiso 1 1 calc R . . . .
C4 C -0.4451(3) 0.4336(3) 0.88728(18) 0.0416(9) Uani 1 1 d . . . . .
H4 H -0.4410 0.4373 0.9458 0.050 Uiso 1 1 calc R . . . .
C5 C -0.5668(3) 0.4313(3) 0.84773(17) 0.0311(7) Uani 1 1 d . . . . .
H5 H -0.6459 0.4340 0.8790 0.037 Uiso 1 1 calc R . . . .
C6 C -0.5720(2) 0.4249(2) 0.76199(16) 0.0190(5) Uani 1 1 d . . . . .
C7 C -0.4560(2) 0.4218(2) 0.71667(15) 0.0175(5) Uani 1 1 d . . . . .
H7 H -0.4599 0.4179 0.6582 0.021 Uiso 1 1 calc R . . . .
C8 C -0.7021(2) 0.4213(3) 0.71776(16) 0.0186(5) Uani 1 1 d . . . . .
C9 C 0.1481(3) 0.5864(2) 0.56693(18) 0.0218(6) Uani 1 1 d . . . . .
H9 H 0.2143 0.5428 0.5493 0.026 Uiso 1 1 calc R . . . .
C10 C 0.1512(3) 0.6787(2) 0.53680(18) 0.0222(6) Uani 1 1 d . . . . .
H10 H 0.2175 0.6974 0.4986 0.027 Uiso 1 1 calc R . . . .
C11 C 0.0563(3) 0.74461(18) 0.56270(16) 0.0186(5) Uani 1 1 d . . . . .
C12 C -0.0381(3) 0.7129(2) 0.6188(2) 0.0271(7) Uani 1 1 d . . . . .
H12 H -0.1041 0.7553 0.6385 0.033 Uiso 1 1 calc R . . . .
C13 C -0.0347(3) 0.6189(2) 0.6455(2) 0.0265(7) Uani 1 1 d . . . . .
H13 H -0.0998 0.5984 0.6838 0.032 Uiso 1 1 calc R . . . .
C14 C 0.0606(3) 0.84489(19) 0.53647(16) 0.0181(5) Uani 1 1 d . . . . .
C15 C -0.0040(3) 0.9239(2) 0.57233(16) 0.0187(5) Uani 1 1 d . . . . .
H15 H -0.0700 0.9231 0.6140 0.022 Uiso 1 1 calc R . . . .
C16 C 0.0497(3) 1.00248(19) 0.53371(16) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.0408(3) 1.10411(19) 0.55571(17) 0.0193(6) Uani 1 1 d . . . . .
C18 C 0.1291(4) 1.1718(2) 0.5251(2) 0.0310(8) Uani 1 1 d . . . . .
H18 H 0.1906 1.1549 0.4833 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1258(4) 1.2642(2) 0.5563(2) 0.0308(7) Uani 1 1 d . . . . .
H19 H 0.1867 1.3094 0.5348 0.037 Uiso 1 1 calc R . . . .
C20 C -0.0452(3) 1.2284(2) 0.6421(2) 0.0308(7) Uani 1 1 d . . . . .
H20 H -0.1077 1.2481 0.6823 0.037 Uiso 1 1 calc R . . . .
C21 C -0.0488(4) 1.1345(2) 0.6148(2) 0.0311(7) Uani 1 1 d . . . . .
H21 H -0.1123 1.0913 0.6365 0.037 Uiso 1 1 calc R . . . .
C22 C -0.4616(9) 0.1825(7) 0.6622(7) 0.040(2) Uani 0.6 1 d . . P A 1
H22 H -0.5241 0.1883 0.6188 0.048 Uiso 0.6 1 calc R . P A 1
C23 C -0.4123(8) 0.1715(7) 0.8063(6) 0.043(2) Uani 0.6 1 d . . P A 1
H23A H -0.4630 0.1681 0.8578 0.065 Uiso 0.6 1 calc R . P A 1
H23B H -0.3573 0.1142 0.8010 0.065 Uiso 0.6 1 calc R . P A 1
H23C H -0.3559 0.2285 0.8072 0.065 Uiso 0.6 1 calc R . P A 1
C24 C -0.6433(4) 0.1779(3) 0.7588(3) 0.0445(10) Uani 1 1 d . . . . .
H24A H -0.6986 0.1575 0.7124 0.067 Uiso 1 1 calc GR . . . .
H24B H -0.6686 0.2426 0.7758 0.067 Uiso 1 1 calc GR . . . .
H24C H -0.6554 0.1337 0.8052 0.067 Uiso 1 1 calc GR . . . .
O5A O -0.2890(6) 0.1673(5) 0.7542(5) 0.0470(18) Uani 0.4 1 d . . P A 2
C22A C -0.401(2) 0.1660(12) 0.7690(11) 0.065(6) Uani 0.4 1 d . . P A 2
H22A H -0.4147 0.1516 0.8256 0.078 Uiso 0.4 1 calc R . P A 2
C23A C -0.497(2) 0.1934(18) 0.6353(11) 0.067(6) Uani 0.4 1 d . . P A 2
H23D H -0.5861 0.2019 0.6127 0.100 Uiso 0.4 1 calc R . P A 2
H23E H -0.4443 0.2505 0.6236 0.100 Uiso 0.4 1 calc R . P A 2
H23F H -0.4558 0.1375 0.6096 0.100 Uiso 0.4 1 calc R . P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01283(13) 0.01592(14) 0.01944(14) 0.00058(13) 0.00060(12) 0.00006(14)
O1 0.0112(8) 0.0285(10) 0.0196(9) 0.0006(10) -0.0017(7) -0.0011(9)
O2 0.0165(9) 0.0236(11) 0.0182(9) 0.0010(10) -0.0013(7) 0.0020(10)
O3 0.0121(8) 0.0320(11) 0.0260(10) 0.0018(11) -0.0002(7) -0.0007(10)
O4 0.0163(9) 0.0269(10) 0.0232(9) 0.0015(11) -0.0033(7) 0.0001(10)
O5 0.046(3) 0.065(3) 0.061(3) 0.011(3) 0.014(2) -0.003(3)
N1 0.0159(10) 0.0168(12) 0.0211(11) 0.0009(8) -0.0004(10) -0.0003(10)
N2 0.0258(13) 0.0175(12) 0.0207(12) -0.0002(10) 0.0001(10) -0.0003(10)
N3 0.0252(13) 0.0158(12) 0.0201(13) 0.0019(10) 0.0025(10) -0.0034(10)
N4 0.0185(12) 0.0184(12) 0.0234(11) 0.0010(9) 0.0001(10) 0.0013(11)
N5 0.0319(18) 0.0325(17) 0.064(3) 0.0068(16) 0.0133(18) 0.0017(14)
C1 0.0134(11) 0.0136(12) 0.0220(13) 0.0003(13) -0.0014(9) 0.0002(12)
C2 0.0158(12) 0.0172(12) 0.0204(13) -0.0001(14) 0.0011(10) 0.0002(13)
C3 0.0156(12) 0.051(2) 0.0256(16) 0.0013(17) -0.0051(11) -0.0005(15)
C4 0.0207(15) 0.087(3) 0.0172(13) -0.0004(17) -0.0006(13) 0.001(2)
C5 0.0148(12) 0.056(2) 0.0221(15) 0.0026(16) 0.0027(11) -0.0007(17)
C6 0.0126(12) 0.0206(12) 0.0237(13) 0.0025(13) -0.0007(10) -0.0003(13)
C7 0.0159(11) 0.0167(12) 0.0199(12) 0.0009(11) -0.0004(10) 0.0005(13)
C8 0.0117(11) 0.0173(13) 0.0267(14) 0.0006(15) -0.0011(10) -0.0003(13)
C9 0.0212(13) 0.0202(14) 0.0240(13) -0.0012(13) 0.0023(11) 0.0038(13)
C10 0.0234(15) 0.0207(15) 0.0226(15) 0.0006(12) 0.0049(12) -0.0010(12)
C11 0.0189(13) 0.0177(13) 0.0191(12) -0.0012(10) -0.0045(12) -0.0027(12)
C12 0.0227(16) 0.0192(15) 0.0395(17) 0.0016(12) 0.0076(14) 0.0017(13)
C13 0.0217(16) 0.0215(14) 0.0364(16) 0.0043(13) 0.0099(13) -0.0011(12)
C14 0.0169(13) 0.0187(13) 0.0189(13) 0.0001(10) -0.0023(12) -0.0031(12)
C15 0.0174(11) 0.0196(12) 0.0191(12) 0.0003(13) -0.0028(10) -0.0011(12)
C16 0.0197(13) 0.0174(13) 0.0179(13) 0.0011(10) -0.0022(13) -0.0004(13)
C17 0.0196(14) 0.0171(13) 0.0212(13) 0.0023(10) -0.0030(12) -0.0007(11)
C18 0.041(2) 0.0230(16) 0.0294(17) -0.0066(13) 0.0157(15) -0.0076(14)
C19 0.0401(19) 0.0222(16) 0.0300(17) -0.0020(13) 0.0124(15) -0.0092(14)
C20 0.0220(15) 0.0194(14) 0.0509(19) -0.0040(14) 0.0111(16) 0.0003(13)
C21 0.0224(15) 0.0190(15) 0.052(2) -0.0038(13) 0.0117(16) -0.0035(14)
C22 0.022(4) 0.036(4) 0.062(7) 0.004(4) 0.003(4) 0.002(3)
C23 0.024(4) 0.034(4) 0.072(7) 0.008(5) -0.002(4) 0.000(3)
C24 0.034(2) 0.033(2) 0.066(3) 0.0061(19) 0.016(2) 0.0009(16)
O5A 0.023(3) 0.045(4) 0.073(5) 0.010(4) 0.022(3) 0.001(3)
C22A 0.100(14) 0.025(6) 0.071(12) 0.008(7) 0.054(11) 0.010(6)
C23A 0.058(12) 0.088(12) 0.053(11) 0.017(8) 0.007(8) 0.013(10)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9922(18) . ?
Zn1 O3 2.0087(19) 1_655 ?
Zn1 N1 2.042(2) . ?
Zn1 N4 2.039(2) 1_545 ?
Zn1 C8 2.571(2) 1_655 ?
O1 C1 1.269(3) . ?
O2 C1 1.258(3) . ?
O3 Zn1 2.0087(19) 1_455 ?
O3 C8 1.274(3) . ?
O4 C8 1.248(3) . ?
O5 C22 1.209(11) . ?
N1 C9 1.347(4) . ?
N1 C13 1.343(4) . ?
N2 N3 1.340(3) . ?
N2 C14 1.351(4) . ?
N3 H3 0.8800 . ?
N3 C16 1.360(4) . ?
N4 Zn1 2.039(2) 1_565 ?
N4 C19 1.329(4) . ?
N4 C20 1.343(4) . ?
N5 C22 1.243(11) . ?
N5 C23 1.516(10) . ?
N5 C24 1.450(5) . ?
N5 C22A 1.22(2) . ?
N5 C23A 1.611(18) . ?
C1 C2 1.491(3) . ?
C2 C3 1.392(4) . ?
C2 C7 1.386(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C7 1.387(3) . ?
C6 C8 1.503(3) . ?
C7 H7 0.9500 . ?
C8 Zn1 2.571(2) 1_455 ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C11 C12 1.393(4) . ?
C11 C14 1.465(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 C17 1.467(4) . ?
C17 C18 1.394(4) . ?
C17 C21 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5A C22A 1.16(2) . ?
C22A H22A 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 97.22(7) . 1_655 ?
O1 Zn1 N1 105.02(10) . . ?
O1 Zn1 N4 102.74(10) . 1_545 ?
O1 Zn1 C8 126.36(8) . 1_655 ?
O3 Zn1 N1 108.09(10) 1_655 . ?
O3 Zn1 N4 110.91(10) 1_655 1_545 ?
O3 Zn1 C8 29.14(8) 1_655 1_655 ?
N1 Zn1 C8 96.86(11) . 1_655 ?
N4 Zn1 N1 128.01(8) 1_545 . ?
N4 Zn1 C8 100.77(11) 1_545 1_655 ?
C1 O1 Zn1 112.55(16) . . ?
C8 O3 Zn1 100.71(16) . 1_455 ?
C9 N1 Zn1 124.2(2) . . ?
C13 N1 Zn1 118.4(2) . . ?
C13 N1 C9 117.1(2) . . ?
N3 N2 C14 104.3(2) . . ?
N2 N3 H3 123.5 . . ?
N2 N3 C16 113.0(2) . . ?
C16 N3 H3 123.5 . . ?
C19 N4 Zn1 123.7(2) . 1_565 ?
C19 N4 C20 117.0(3) . . ?
C20 N4 Zn1 118.9(2) . 1_565 ?
C22 N5 C23 119.8(6) . . ?
C22 N5 C24 127.5(5) . . ?
C24 N5 C23 112.6(5) . . ?
C24 N5 C23A 109.3(8) . . ?
C22A N5 C24 135.1(7) . . ?
C22A N5 C23A 115.6(10) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 O1 122.2(2) . . ?
O2 C1 C2 120.1(2) . . ?
C3 C2 C1 120.0(2) . . ?
C7 C2 C1 120.9(2) . . ?
C7 C2 C3 119.1(2) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C8 120.7(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C8 119.5(2) . . ?
C2 C7 C6 120.9(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 Zn1 50.16(12) . 1_455 ?
O3 C8 C6 118.0(2) . . ?
O4 C8 Zn1 72.51(14) . 1_455 ?
O4 C8 O3 122.6(2) . . ?
O4 C8 C6 119.4(2) . . ?
C6 C8 Zn1 167.91(19) . 1_455 ?
N1 C9 H9 118.5 . . ?
N1 C9 C10 123.0(3) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C14 121.5(3) . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C14 121.0(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 123.5(3) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N2 C14 C11 120.2(3) . . ?
N2 C14 C15 111.3(2) . . ?
C15 C14 C11 128.0(3) . . ?
C14 C15 H15 127.6 . . ?
C16 C15 C14 104.7(2) . . ?
C16 C15 H15 127.6 . . ?
N3 C16 C15 106.6(2) . . ?
N3 C16 C17 122.7(3) . . ?
C15 C16 C17 129.7(3) . . ?
C18 C17 C16 122.1(3) . . ?
C21 C17 C16 120.3(3) . . ?
C21 C17 C18 117.3(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
N4 C19 C18 123.7(3) . . ?
N4 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N4 C20 H20 118.4 . . ?
N4 C20 C21 123.2(3) . . ?
C21 C20 H20 118.4 . . ?
C17 C21 H21 120.2 . . ?
C20 C21 C17 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
O5 C22 N5 126.5(9) . . ?
O5 C22 H22 116.8 . . ?
N5 C22 H22 116.8 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C22A H22A 110.4 . . ?
O5A C22A N5 139.2(15) . . ?
O5A C22A H22A 110.4 . . ?
N5 C23A H23D 109.5 . . ?
N5 C23A H23E 109.5 . . ?
N5 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O2 0.88 1.83 2.710(3) 174.1 3_566

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -0.5(5) . . . . ?
Zn1 O1 C1 C2 -179.7(2) . . . . ?
Zn1 O3 C8 O4 -3.7(5) 1_455 . . . ?
Zn1 O3 C8 C6 177.1(3) 1_455 . . . ?
Zn1 N1 C9 C10 -175.5(2) . . . . ?
Zn1 N1 C13 C12 175.4(3) . . . . ?
Zn1 N4 C19 C18 170.6(3) 1_565 . . . ?
Zn1 N4 C20 C21 -170.7(3) 1_565 . . . ?
O1 C1 C2 C3 6.2(5) . . . . ?
O1 C1 C2 C7 -176.0(3) . . . . ?
O2 C1 C2 C3 -173.0(4) . . . . ?
O2 C1 C2 C7 4.8(6) . . . . ?
N1 C9 C10 C11 0.9(5) . . . . ?
N2 N3 C16 C15 -0.9(4) . . . . ?
N2 N3 C16 C17 168.6(3) . . . . ?
N2 C14 C15 C16 -2.0(3) . . . . ?
N3 N2 C14 C11 -171.3(3) . . . . ?
N3 N2 C14 C15 1.5(3) . . . . ?
N3 C16 C17 C18 -5.4(5) . . . . ?
N3 C16 C17 C21 -178.9(3) . . . . ?
N4 C20 C21 C17 -0.4(5) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C2 C7 C6 -0.2(5) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C4 C5 C6 C8 179.4(4) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C5 C6 C8 Zn1 7.3(15) . . . 1_455 ?
C5 C6 C8 O3 -3.3(5) . . . . ?
C5 C6 C8 O4 177.5(4) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C7 C6 C8 Zn1 -172.7(11) . . . 1_455 ?
C7 C6 C8 O3 176.7(3) . . . . ?
C7 C6 C8 O4 -2.5(6) . . . . ?
C8 C6 C7 C2 -179.6(3) . . . . ?
C9 N1 C13 C12 1.0(5) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C10 C11 C14 176.1(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C10 C11 C14 N2 9.5(4) . . . . ?
C10 C11 C14 C15 -162.0(3) . . . . ?
C11 C12 C13 N1 0.0(5) . . . . ?
C11 C14 C15 C16 170.1(3) . . . . ?
C12 C11 C14 N2 -174.7(3) . . . . ?
C12 C11 C14 C15 13.8(5) . . . . ?
C13 N1 C9 C10 -1.5(4) . . . . ?
C14 N2 N3 C16 -0.4(4) . . . . ?
C14 C11 C12 C13 -176.6(3) . . . . ?
C14 C15 C16 N3 1.7(3) . . . . ?
C14 C15 C16 C17 -166.8(3) . . . . ?
C15 C16 C17 C18 161.5(3) . . . . ?
C15 C16 C17 C21 -12.0(5) . . . . ?
C16 C17 C18 C19 -171.9(3) . . . . ?
C16 C17 C21 C20 172.2(3) . . . . ?
C17 C18 C19 N4 -0.1(6) . . . . ?
C18 C17 C21 C20 -1.6(5) . . . . ?
C19 N4 C20 C21 2.2(5) . . . . ?
C20 N4 C19 C18 -1.9(5) . . . . ?
C21 C17 C18 C19 1.8(5) . . . . ?
C22 N5 C22A O5A 8(2) . . . . ?
C23 N5 C22 O5 2.1(14) . . . . ?
C23 N5 C22A O5A -160(5) . . . . ?
C24 N5 C22 O5 -178.9(7) . . . . ?
C24 N5 C22A O5A -177.1(16) . . . . ?
C22A N5 C22 O5 -3.4(13) . . . . ?
C23A N5 C22 O5 168(5) . . . . ?
C23A N5 C22A O5A 5(3) . . . . ?

_iucr_refine_instructions_details 
;
TITL k10adb14
CELL 0.71073 10.144 13.976 16.192 90 90 90
ZERR 4 0.0001 0.0001 0.0002 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Zn
UNIT 96 84 20 20 4
EQIV $1 0.5+X,1.5-Y,1-Z
 
L.S. 16
PLAN  5
SIZE 0.5 0.35 0.1
TEMP -123
HTAB N3 O2_$1
GRID
BOND $H
CONF
HTAB
fmap 2
MORE -1
ACTA 52
MERG 2
SHEL 5.8 0
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 2 0 0
OMIT 2 0 2
REM <olex2.extras>
REM <HklSrc "%.\\k10adb14.HKL">
REM </olex2.extras>
 
WGHT    0.032700    0.940900
BASF   0.09212
FVAR       0.38916
ZN1   5    0.055003    0.422159    0.672434    11.00000    0.01283    0.01592 =
         0.01944    0.00058    0.00060    0.00006
O1    4   -0.101728    0.421045    0.746565    11.00000    0.01116    0.02854 =
         0.01961    0.00058   -0.00170   -0.00110
O2    4   -0.213525    0.428343    0.629389    11.00000    0.01654    0.02362 =
         0.01815    0.00096   -0.00129    0.00199
O3    4   -0.806755    0.419543    0.761228    11.00000    0.01209    0.03205 =
         0.02600    0.00182   -0.00015   -0.00069
O4    4   -0.704103    0.418948    0.640728    11.00000    0.01629    0.02690 =
         0.02324    0.00148   -0.00329    0.00009
PART 1
O5    4   -0.346662    0.180655    0.642548    10.60000    0.04616    0.06509 =
         0.06140    0.01064    0.01378   -0.00264
 
PART 0
N1    3    0.055688    0.555178    0.620227    11.00000    0.01592    0.01678 =
         0.02110    0.00095   -0.00041   -0.00028
N2    3    0.145795    0.872970    0.477097    11.00000    0.02585    0.01752 =
         0.02066   -0.00021    0.00007   -0.00030
N3    3    0.137179    0.968642    0.477203    11.00000    0.02520    0.01580 =
         0.02012    0.00188    0.00246   -0.00337
AFIX  43
H3    2    0.183355    1.005714    0.444143    11.00000   -1.20000
AFIX   0
N4    3    0.042453    1.292976    0.614481    11.00000    0.01847    0.01836 =
         0.02337    0.00103    0.00012    0.00126
 
N5    3   -0.506080    0.177500    0.733649    11.00000    0.03185    0.03250 =
         0.06430    0.00681    0.01335    0.00168
C1    1   -0.209615    0.424262    0.706964    11.00000    0.01342    0.01361 =
         0.02200    0.00030   -0.00141    0.00022
C2    1   -0.334361    0.424391    0.755686    11.00000    0.01581    0.01720 =
         0.02044   -0.00009    0.00112    0.00018
C3    1   -0.329810    0.430429    0.841453    11.00000    0.01565    0.05088 =
         0.02561    0.00128   -0.00510   -0.00052
AFIX  43
H3A   2   -0.246990    0.432410    0.868790    11.00000   -1.20000
AFIX   0
C4    1   -0.445079    0.433574    0.887276    11.00000    0.02074    0.08683 =
         0.01724   -0.00037   -0.00063    0.00123
AFIX  43
H4    2   -0.440988    0.437313    0.945802    11.00000   -1.20000
AFIX   0
C5    1   -0.566821    0.431266    0.847734    11.00000    0.01483    0.05646 =
         0.02213    0.00261    0.00269   -0.00074
AFIX  43
H5    2   -0.645926    0.434023    0.879048    11.00000   -1.20000
AFIX   0
C6    1   -0.571973    0.424892    0.761986    11.00000    0.01262    0.02060 =
         0.02368    0.00247   -0.00069   -0.00028
C7    1   -0.455972    0.421807    0.716672    11.00000    0.01593    0.01674 =
         0.01986    0.00091   -0.00037    0.00047
AFIX  43
H7    2   -0.459922    0.417873    0.658151    11.00000   -1.20000
AFIX   0
C8    1   -0.702136    0.421260    0.717758    11.00000    0.01172    0.01733 =
         0.02666    0.00057   -0.00111   -0.00034
C9    1    0.148123    0.586396    0.566931    11.00000    0.02117    0.02020 =
         0.02400   -0.00117    0.00228    0.00384
AFIX  43
H9    2    0.214256    0.542833    0.549272    11.00000   -1.20000
AFIX   0
C10   1    0.151212    0.678715    0.536796    11.00000    0.02336    0.02072 =
         0.02262    0.00058    0.00488   -0.00102
AFIX  43
H10   2    0.217539    0.697363    0.498631    11.00000   -1.20000
AFIX   0
C11   1    0.056290    0.744613    0.562704    11.00000    0.01890    0.01770 =
         0.01911   -0.00118   -0.00447   -0.00265
C12   1   -0.038101    0.712851    0.618808    11.00000    0.02274    0.01919 =
         0.03945    0.00161    0.00759    0.00170
AFIX  43
H12   2   -0.104143    0.755284    0.638532    11.00000   -1.20000
AFIX   0
C13   1   -0.034703    0.618950    0.645498    11.00000    0.02168    0.02145 =
         0.03641    0.00428    0.00991   -0.00105
AFIX  43
H13   2   -0.099810    0.598433    0.683773    11.00000   -1.20000
AFIX   0
C14   1    0.060558    0.844891    0.536466    11.00000    0.01686    0.01871 =
         0.01888    0.00011   -0.00233   -0.00307
C15   1   -0.004012    0.923892    0.572334    11.00000    0.01739    0.01962 =
         0.01914    0.00027   -0.00281   -0.00113
AFIX  43
H15   2   -0.069993    0.923085    0.613964    11.00000   -1.20000
AFIX   0
C16   1    0.049666    1.002483    0.533706    11.00000    0.01971    0.01740 =
         0.01786    0.00109   -0.00216   -0.00039
C17   1    0.040832    1.104115    0.555711    11.00000    0.01959    0.01711 =
         0.02117    0.00234   -0.00303   -0.00070
C18   1    0.129052    1.171809    0.525075    11.00000    0.04070    0.02299 =
         0.02937   -0.00656    0.01573   -0.00759
AFIX  43
H18   2    0.190616    1.154891    0.483343    11.00000   -1.20000
AFIX   0
C19   1    0.125834    1.264161    0.556273    11.00000    0.04006    0.02220 =
         0.03003   -0.00203    0.01240   -0.00919
AFIX  43
H19   2    0.186718    1.309431    0.534811    11.00000   -1.20000
AFIX   0
C20   1   -0.045157    1.228428    0.642105    11.00000    0.02197    0.01944 =
         0.05091   -0.00398    0.01114    0.00035
AFIX  43
H20   2   -0.107697    1.248139    0.682326    11.00000   -1.20000
AFIX   0
C21   1   -0.048808    1.134542    0.614837    11.00000    0.02244    0.01900 =
         0.05180   -0.00381    0.01168   -0.00355
AFIX  43
H21   2   -0.112257    1.091284    0.636472    11.00000   -1.20000
AFIX   0
 
PART 1
C22   1   -0.461580    0.182471    0.662231    10.60000    0.02235    0.03639 =
         0.06163    0.00359    0.00315    0.00171
AFIX  43
H22   2   -0.524090    0.188271    0.618830    10.60000   -1.20000
AFIX   0
C23   1   -0.412294    0.171539    0.806324    10.60000    0.02418    0.03417 =
         0.07164    0.00764   -0.00190   -0.00038
AFIX  33
H23A  2   -0.462975    0.168080    0.857764    10.60000   -1.50000
H23B  2   -0.357334    0.114207    0.800966    10.60000   -1.50000
H23C  2   -0.355927    0.228477    0.807236    10.60000   -1.50000
AFIX   0
PART 0
C24   1   -0.643303    0.177880    0.758787    11.00000    0.03437    0.03320 =
         0.06579    0.00614    0.01557    0.00088
AFIX 137
H24A  2   -0.698619    0.157511    0.712386    11.00000   -1.50000
H24B  2   -0.668593    0.242635    0.775758    11.00000   -1.50000
H24C  2   -0.655421    0.133748    0.805204    11.00000   -1.50000
AFIX   0
PART 2
O5A   4   -0.288982    0.167285    0.754233    10.40000    0.02349    0.04455 =
         0.07310    0.00960    0.02223    0.00133
C22A  1   -0.400666    0.165986    0.768963    10.40000    0.09956    0.02458 =
         0.07105    0.00841    0.05444    0.00951
AFIX  43
H22A  2   -0.414670    0.151632    0.825636    10.40000   -1.20000
AFIX   0
C23A  1   -0.497197    0.193392    0.635278    10.40000    0.05832    0.08830 =
         0.05334    0.01671    0.00689    0.01277
AFIX  33
H23D  2   -0.586094    0.201895    0.612749    10.40000   -1.50000
H23E  2   -0.444307    0.250497    0.623624    10.40000   -1.50000
H23F  2   -0.455784    0.137454    0.609612    10.40000   -1.50000
AFIX   0
HKLF 4
 
REM  k10adb14
REM R1 =  0.0282 for    4954 Fo > 4sig(Fo)  and  0.0317 for all    5253 data
REM    345 parameters refined using      0 restraints
 
END  
     
WGHT      0.0327      0.9409 

REM Instructions for potential hydrogen bonds
HTAB N3 O2_$1
EQIV $2 x+1, y, z
HTAB C9 O4_$2
EQIV $3 -x-1, y+1/2, -z+3/2
HTAB C15 O3_$3
HTAB C18 O2_$1
EQIV $4 x+1, y+1, z
HTAB C19 O4_$4
EQIV $5 x, y+1, z
HTAB C20 O1_$5
HTAB C20 O5A_$5

REM Highest difference peak  0.259,  deepest hole -0.440,  1-sigma level  0.058
Q1    1  -0.8406  0.4053  0.7250  11.00000  0.05    0.26
Q2    1  -0.2726  0.4225  0.7364  11.00000  0.05    0.23
Q3    1  -0.4323  0.1171  0.8532  11.00000  0.05    0.23
Q4    1  -0.0340  0.4309  0.7324  11.00000  0.05    0.23
Q5    1  -0.4340  0.2282  0.8434  11.00000  0.05    0.22

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0282 for 4954 Fo > 4sig(Fo) and 0.0317 for all 44530 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.26, deepest hole -0.44
  REM Mean Shift 0, Max Shift -0.001.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0317
  REM R1_gt = 0.0282
  REM wR_ref = 0.0679
  REM GOOF = 1.052
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 44530
  REM Reflections_gt = 4954
  REM Parameters = n/a
  REM Hole = -0.44
  REM Peak = 0.26
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.908(12)
2 0.092(12)
####################################################################### 
# 
# 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_cpd-5a-k10adb24_sq
_database_code_depnum_ccdc_archive 'CCDC 1555063'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H29 N5 O9 Zn2'
_chemical_formula_weight         854.42

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                   8.1920(2)
_cell_length_b                   16.4330(4)
_cell_length_c                   16.4440(4)
_cell_angle_alpha                93.7140(10)
_cell_angle_beta                 99.8220(10)
_cell_angle_gamma                99.8070(10)
_cell_volume                     2139.30(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    95074
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-yellow-tinge
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.917

# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42369
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.535
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9831
_reflns_number_gt                5918
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;

Solvent in lattice is diffuse and is estimated 
herein as 1 x DMF per asymmetric unit. This 
estimate is based on the pre-SQUEEZE evident 
electron density, in combination with the 
SQUEEZE output. The hydrogen attached to either 
N3 or N4 could not be located with any credibility, 
and hence wass omitted from the refinement. The 
phenyl carbons in the 2 crystallographically 
independent ligand halves are subject to 50:50 
disorder, which was readily modeled by employing
minimal restraints to assist convergence.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+0.8851P] 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         9831
_refine_ls_number_parameters     550
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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 0.48436(5) 0.75228(3) 0.67545(3) 0.04783(14) Uani 1 1 d . . . . .
Zn2 Zn -0.01561(5) 0.67557(3) 0.75202(3) 0.04758(14) Uani 1 1 d . . . . .
O1 O 0.2903(3) 0.70297(15) 0.59039(15) 0.0502(6) Uani 1 1 d . . . . .
O2 O 0.0886(3) 0.72599(17) 0.65980(16) 0.0552(7) Uani 1 1 d . . . . .
O3 O -0.5880(3) 0.34051(15) 0.27439(17) 0.0544(6) Uani 1 1 d . . . . .
O4 O -0.7903(3) 0.41007(15) 0.29741(16) 0.0497(6) Uani 1 1 d . . . . .
O5 O 0.1695(3) 0.62015(17) 0.79357(19) 0.0593(7) Uani 1 1 d . . . . .
O6 O 0.0129(4) 0.60421(18) 0.88961(18) 0.0707(8) Uani 1 1 d . . . . .
O7 O 0.6692(3) 0.79349(18) 0.62029(18) 0.0600(7) Uani 1 1 d . . . . .
O8 O 0.5130(4) 0.89052(18) 0.60432(19) 0.0717(8) Uani 1 1 d . . . . .
N1 N 0.4460(3) 0.81406(17) 0.77793(18) 0.0423(7) Uani 1 1 d . . . . .
N2 N 0.2793(4) 0.89506(19) 1.0536(2) 0.0551(8) Uani 1 1 d . . . . .
N3 N 0.2200(4) 0.94610(19) 1.1047(2) 0.0550(8) Uani 1 1 d . . . . .
N4 N 0.0545(3) 1.22216(18) 1.18618(18) 0.0434(7) Uani 1 1 d . . . . .
C1 C 0.4461(4) 0.7785(2) 0.8487(2) 0.0498(9) Uani 1 1 d . . . . .
H1 H 0.4790 0.7259 0.8518 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4004(5) 0.8150(2) 0.9177(2) 0.0489(9) Uani 1 1 d . . . . .
H2 H 0.4014 0.7875 0.9668 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3531(4) 0.8919(2) 0.9144(2) 0.0407(8) Uani 1 1 d . . . . .
C4 C 0.3573(4) 0.9299(2) 0.8419(2) 0.0456(8) Uani 1 1 d . . . . .
H4 H 0.3284 0.9832 0.8378 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4038(4) 0.8896(2) 0.7752(2) 0.0454(8) Uani 1 1 d . . . . .
H5 H 0.4060 0.9163 0.7257 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2965(4) 0.9326(2) 0.9837(2) 0.0420(8) Uani 1 1 d . . . . .
C7 C 0.2501(4) 1.0095(2) 0.9899(2) 0.0388(7) Uani 1 1 d . . . . .
H7 H 0.2508 1.0491 0.9503 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2020(4) 1.0161(2) 1.0672(2) 0.0418(8) Uani 1 1 d . . . . .
C9 C 0.1470(4) 1.0851(2) 1.1081(2) 0.0403(8) Uani 1 1 d . . . . .
C10 C 0.1006(5) 1.0824(2) 1.1852(2) 0.0481(8) Uani 1 1 d . . . . .
H10 H 0.1002 1.0335 1.2130 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0547(4) 1.1518(2) 1.2217(2) 0.0490(9) Uani 1 1 d . . . . .
H11 H 0.0219 1.1487 1.2743 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0967(4) 1.2256(2) 1.1109(2) 0.0472(8) Uani 1 1 d . . . . .
H12 H 0.0956 1.2754 1.0847 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1420(4) 1.1582(2) 1.0700(2) 0.0459(8) Uani 1 1 d . . . . .
H13 H 0.1694 1.1622 1.0163 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1357(4) 0.6955(2) 0.5963(2) 0.0456(8) Uani 1 1 d . . . . .
C15 C 0.0102(4) 0.6499(2) 0.5255(2) 0.0450(8) Uani 1 1 d . . . . .
C16 C -0.1583(4) 0.6502(2) 0.5187(2) 0.0438(8) Uani 1 1 d . . . . .
H16 H -0.1955 0.6867 0.5558 0.053 Uiso 1 1 calc R U . . .
C17 C -0.2778(4) 0.5974(2) 0.4578(2) 0.0425(8) Uani 1 1 d . . . . .
C18 C -0.4540(4) 0.5943(2) 0.4524(2) 0.0497(9) Uani 1 1 d . . . . .
H18 H -0.4934 0.6338 0.4852 0.060 Uiso 1 1 calc R U . . .
C19 C -0.5663(4) 0.5347(2) 0.4002(2) 0.0504(9) Uani 1 1 d . . . . .
H19 H -0.6836 0.5334 0.3969 0.060 Uiso 1 1 calc R U . . .
C20 C -0.5115(4) 0.4746(2) 0.3506(2) 0.0443(8) Uani 1 1 d . . . . .
C21 C -0.6364(4) 0.4032(2) 0.3041(2) 0.0458(8) Uani 1 1 d . . . . .
C22 C -0.3410(4) 0.4810(2) 0.3508(2) 0.0446(8) Uani 1 1 d . . . . .
H22 H -0.3037 0.4433 0.3149 0.054 Uiso 1 1 calc R U . . .
C23 C -0.2218(4) 0.5421(2) 0.4033(2) 0.0428(8) Uani 1 1 d . . . . .
C24 C -0.0456(4) 0.5482(2) 0.4063(2) 0.0495(9) Uani 1 1 d . . . . .
H24 H -0.0063 0.5154 0.3668 0.059 Uiso 1 1 calc R U . . .
C25 C 0.0663(4) 0.6000(2) 0.4649(2) 0.0504(9) Uani 1 1 d . . . . .
H25 H 0.1836 0.6034 0.4660 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1432(5) 0.5966(3) 0.8625(3) 0.0631(11) Uani 1 1 d D . . . .
C27 C 0.2539(14) 0.5541(8) 0.9242(7) 0.055(3) Uani 0.5 1 d D . P A 2
C28 C 0.4079(13) 0.5493(6) 0.9071(7) 0.058(2) Uani 0.5 1 d D . P A 2
H28 H 0.4387 0.5671 0.8571 0.069 Uiso 0.5 1 calc R U P A 2
C29 C 0.5251(16) 0.5163(9) 0.9669(12) 0.058(4) Uani 0.5 1 d . . P A 2
C30 C 0.2081(14) 0.5225(6) 0.9965(6) 0.070(3) Uani 0.5 1 d D . P A 2
H30 H 0.0983 0.5249 1.0069 0.084 Uiso 0.5 1 calc R U P A 2
C31 C 0.3163(12) 0.4881(6) 1.0533(6) 0.070(2) Uani 0.5 1 d . U P A 2
H31 H 0.2851 0.4687 1.1027 0.084 Uiso 0.5 1 calc R U P A 2
C32 C 0.6432(5) 0.8626(3) 0.5966(3) 0.0631(11) Uani 1 1 d D . . . .
C33 C 0.7527(14) 0.9240(7) 0.5534(8) 0.052(3) Uani 0.5 1 d D U P B 1
C34 C 0.7083(13) 0.9992(6) 0.5228(6) 0.067(2) Uani 0.5 1 d . . P B 1
H34 H 0.6012 1.0119 0.5276 0.080 Uiso 0.5 1 calc R U P B 1
C35 C 0.8151(12) 1.0523(6) 0.4875(6) 0.070(2) Uani 0.5 1 d . . P B 1
H35 H 0.7821 1.1013 0.4681 0.085 Uiso 0.5 1 calc R U P B 1
C36 C 0.9067(12) 0.9077(6) 0.5492(5) 0.053(2) Uani 0.5 1 d . . P B 1
H36 H 0.9334 0.8566 0.5662 0.064 Uiso 0.5 1 calc R U P B 1
C37 C 1.031(2) 0.9642(11) 0.5203(9) 0.054(4) Uani 0.5 1 d . . P B 1
C27A C 0.3020(10) 0.5646(8) 0.8987(6) 0.053(3) Uani 0.5 1 d D . P A 1
C28A C 0.4474(11) 0.5678(6) 0.8655(5) 0.052(2) Uani 0.5 1 d D . P A 1
H28A H 0.4554 0.5916 0.8149 0.062 Uiso 0.5 1 calc R U P A 1
C29A C 0.5785(10) 0.5365(5) 0.9061(5) 0.0509(18) Uani 0.5 1 d . . P A 1
H29A H 0.6774 0.5389 0.8827 0.061 Uiso 0.5 1 calc R U P A 1
C30A C 0.2923(10) 0.5326(5) 0.9715(6) 0.051(2) Uani 0.5 1 d D . P A 1
H30A H 0.1911 0.5323 0.9925 0.061 Uiso 0.5 1 calc R U P A 1
C31A C 0.4268(19) 0.4982(11) 1.0208(12) 0.060(3) Uani 0.5 1 d . U P A 1
C33A C 0.8022(11) 0.9005(7) 0.5658(8) 0.049(2) Uani 0.5 1 d D U P B 2
C34A C 0.7896(12) 0.9719(7) 0.5321(6) 0.055(2) Uani 0.5 1 d . . P B 2
H34A H 0.6878 0.9930 0.5277 0.065 Uiso 0.5 1 calc R U P B 2
C35A C 0.936(2) 1.0172(11) 0.5019(8) 0.049(3) Uani 0.5 1 d . . P B 2
C36A C 0.9470(11) 0.8655(6) 0.5678(6) 0.053(2) Uani 0.5 1 d . . P B 2
H36A H 0.9532 0.8141 0.5902 0.063 Uiso 0.5 1 calc R U P B 2
C37A C 1.0801(11) 0.9066(5) 0.5367(5) 0.0535(19) Uani 0.5 1 d . . P B 2
H37A H 1.1817 0.8854 0.5405 0.064 Uiso 0.5 1 calc R U P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0271(2) 0.0536(3) 0.0615(3) -0.0128(2) 0.01132(18) 0.00750(17)
Zn2 0.0268(2) 0.0593(3) 0.0555(3) -0.0130(2) 0.00756(18) 0.01172(18)
O1 0.0259(12) 0.0608(15) 0.0609(15) -0.0134(12) 0.0100(11) 0.0052(10)
O2 0.0340(13) 0.0736(17) 0.0556(15) -0.0168(13) 0.0121(12) 0.0080(12)
O3 0.0326(13) 0.0501(14) 0.0766(18) -0.0184(13) 0.0059(12) 0.0104(11)
O4 0.0261(12) 0.0567(15) 0.0646(16) -0.0110(12) 0.0068(11) 0.0105(10)
O5 0.0418(15) 0.0680(18) 0.0680(18) -0.0056(15) 0.0048(13) 0.0202(13)
O6 0.082(2) 0.0745(19) 0.0643(18) 0.0091(15) 0.0154(16) 0.0370(17)
O7 0.0424(15) 0.0661(18) 0.0708(18) -0.0059(15) 0.0171(13) 0.0061(13)
O8 0.085(2) 0.0610(18) 0.079(2) 0.0101(16) 0.0383(18) 0.0164(16)
N1 0.0257(14) 0.0455(16) 0.0557(18) -0.0048(14) 0.0086(12) 0.0090(12)
N2 0.059(2) 0.0527(18) 0.0563(19) 0.0015(16) 0.0168(16) 0.0136(15)
N3 0.060(2) 0.0527(19) 0.0559(19) 0.0028(16) 0.0161(16) 0.0153(16)
N4 0.0277(14) 0.0538(18) 0.0475(17) -0.0057(14) 0.0073(12) 0.0078(12)
C1 0.0351(19) 0.0448(19) 0.068(3) -0.0046(19) 0.0064(17) 0.0107(15)
C2 0.046(2) 0.049(2) 0.053(2) -0.0004(17) 0.0085(17) 0.0167(17)
C3 0.0248(16) 0.0434(18) 0.051(2) -0.0051(16) 0.0051(14) 0.0044(14)
C4 0.043(2) 0.0359(17) 0.059(2) -0.0049(16) 0.0126(17) 0.0101(15)
C5 0.0387(19) 0.0462(19) 0.052(2) -0.0032(16) 0.0140(16) 0.0083(15)
C6 0.0306(17) 0.0434(19) 0.050(2) -0.0010(16) 0.0060(15) 0.0047(14)
C7 0.0271(16) 0.0418(18) 0.0472(19) 0.0000(15) 0.0074(14) 0.0066(13)
C8 0.0266(16) 0.0461(19) 0.052(2) -0.0005(16) 0.0073(14) 0.0051(14)
C9 0.0238(16) 0.049(2) 0.0471(19) -0.0031(16) 0.0078(14) 0.0055(14)
C10 0.043(2) 0.052(2) 0.050(2) -0.0016(17) 0.0128(16) 0.0091(16)
C11 0.0376(19) 0.061(2) 0.049(2) -0.0081(18) 0.0152(16) 0.0073(17)
C12 0.040(2) 0.053(2) 0.049(2) -0.0027(17) 0.0084(16) 0.0135(16)
C13 0.043(2) 0.055(2) 0.0417(19) 0.0004(17) 0.0107(15) 0.0150(16)
C14 0.0303(18) 0.052(2) 0.054(2) -0.0078(17) 0.0092(15) 0.0090(15)
C15 0.0290(17) 0.052(2) 0.052(2) -0.0068(16) 0.0080(15) 0.0064(15)
C16 0.0318(17) 0.053(2) 0.0473(19) -0.0083(16) 0.0102(15) 0.0125(15)
C17 0.0340(18) 0.0491(19) 0.0476(19) 0.0001(16) 0.0123(15) 0.0136(15)
C18 0.0361(19) 0.062(2) 0.051(2) -0.0114(18) 0.0078(16) 0.0180(17)
C19 0.0305(18) 0.061(2) 0.062(2) -0.0063(18) 0.0096(16) 0.0162(16)
C20 0.0315(17) 0.0467(19) 0.054(2) -0.0073(16) 0.0070(15) 0.0096(15)
C21 0.0333(18) 0.055(2) 0.049(2) -0.0044(17) 0.0091(15) 0.0108(16)
C22 0.0333(18) 0.0448(19) 0.057(2) -0.0086(16) 0.0127(16) 0.0111(15)
C23 0.0312(17) 0.0475(19) 0.052(2) 0.0001(16) 0.0124(15) 0.0107(15)
C24 0.0352(19) 0.052(2) 0.063(2) -0.0135(18) 0.0174(17) 0.0115(16)
C25 0.0303(18) 0.057(2) 0.063(2) -0.0109(18) 0.0155(16) 0.0053(16)
C26 0.056(3) 0.056(2) 0.075(3) -0.013(2) -0.003(2) 0.024(2)
C27 0.067(8) 0.060(7) 0.044(7) 0.019(5) -0.004(6) 0.038(6)
C28 0.049(6) 0.054(5) 0.073(7) 0.014(5) 0.001(5) 0.027(5)
C29 0.042(7) 0.055(7) 0.084(8) 0.003(5) 0.024(7) 0.012(5)
C30 0.050(6) 0.083(7) 0.088(7) 0.033(6) 0.011(5) 0.037(5)
C31 0.061(5) 0.079(5) 0.083(6) 0.020(4) 0.036(5) 0.024(4)
C32 0.057(3) 0.074(3) 0.054(2) -0.011(2) 0.023(2) -0.006(2)
C33 0.059(6) 0.048(7) 0.052(5) 0.018(4) 0.015(5) 0.010(4)
C34 0.050(5) 0.079(7) 0.082(7) 0.027(5) 0.029(5) 0.017(5)
C35 0.067(6) 0.071(6) 0.091(7) 0.034(5) 0.034(5) 0.031(5)
C36 0.041(5) 0.063(6) 0.061(5) 0.012(5) 0.025(4) 0.012(5)
C37 0.080(9) 0.063(9) 0.038(7) 0.032(5) 0.027(5) 0.038(7)
C27A 0.078(9) 0.047(5) 0.037(6) 0.003(4) 0.019(5) 0.009(6)
C28A 0.058(6) 0.067(6) 0.037(4) 0.008(4) 0.021(4) 0.019(4)
C29A 0.049(5) 0.063(5) 0.051(4) 0.014(4) 0.020(4) 0.024(4)
C30A 0.028(4) 0.056(5) 0.068(6) -0.007(5) 0.022(5) 0.000(4)
C31A 0.054(6) 0.070(6) 0.075(6) 0.011(5) 0.042(5) 0.033(5)
C33A 0.059(7) 0.045(6) 0.048(5) 0.014(4) 0.012(5) 0.014(4)
C34A 0.046(5) 0.061(6) 0.064(6) 0.001(5) 0.009(5) 0.033(5)
C35A 0.069(8) 0.059(8) 0.031(7) 0.017(5) 0.026(5) 0.026(6)
C36A 0.054(5) 0.046(5) 0.063(5) 0.005(4) 0.016(4) 0.019(4)
C37A 0.056(5) 0.054(5) 0.062(5) 0.021(4) 0.024(4) 0.024(4)

_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 O7 1.942(3) . ?
Zn1 O1 1.948(2) . ?
Zn1 N1 2.009(3) . ?
Zn1 O3 2.023(3) 2_566 ?
Zn1 C32 2.596(4) . ?
Zn2 O5 1.948(3) . ?
Zn2 O4 1.954(2) 2_466 ?
Zn2 N4 2.007(3) 2_577 ?
Zn2 O2 2.019(3) . ?
Zn2 C26 2.598(4) . ?
O1 C14 1.272(4) . ?
O2 C14 1.276(4) . ?
O3 C21 1.264(4) . ?
O3 Zn1 2.023(3) 2_566 ?
O4 C21 1.272(4) . ?
O4 Zn2 1.954(2) 2_466 ?
O5 C26 1.262(5) . ?
O6 C26 1.246(5) . ?
O7 C32 1.265(5) . ?
O8 C32 1.252(5) . ?
N1 C1 1.335(5) . ?
N1 C5 1.346(4) . ?
N2 N3 1.354(4) . ?
N2 C6 1.356(4) . ?
N3 C8 1.357(4) . ?
N4 C11 1.329(5) . ?
N4 C12 1.343(4) . ?
N4 Zn2 2.008(3) 2_577 ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 C6 1.465(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C7 C8 1.397(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.456(5) . ?
C9 C10 1.386(5) . ?
C9 C13 1.395(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.479(5) . ?
C15 C16 1.367(4) . ?
C15 C25 1.434(5) . ?
C16 C17 1.406(5) . ?
C16 H16 0.9500 . ?
C17 C23 1.419(5) . ?
C17 C18 1.423(5) . ?
C18 C19 1.362(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(5) . ?
C19 H19 0.9500 . ?
C20 C22 1.382(5) . ?
C20 C21 1.489(5) . ?
C22 C23 1.405(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(5) . ?
C24 C25 1.349(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27A 1.527(6) . ?
C26 C27 1.527(6) . ?
C27 C28 1.352(10) . ?
C27 C30 1.411(11) . ?
C28 C29 1.450(17) . ?
C28 H28 0.9500 . ?
C29 C29 1.34(4) 2_667 ?
C29 C31 1.407(16) 2_667 ?
C30 C31 1.391(13) . ?
C30 H30 0.9500 . ?
C31 C29 1.407(16) 2_667 ?
C31 H31 0.9500 . ?
C32 C33 1.526(6) . ?
C32 C33A 1.527(6) . ?
C33 C36 1.346(13) . ?
C33 C34 1.443(14) . ?
C34 C35 1.358(12) . ?
C34 H34 0.9500 . ?
C35 C37 1.36(2) 2_776 ?
C35 H35 0.9500 . ?
C36 C37 1.426(17) . ?
C36 H36 0.9500 . ?
C37 C35 1.36(2) 2_776 ?
C37 C37 1.51(3) 2_776 ?
C27A C30A 1.349(10) . ?
C27A C28A 1.386(10) . ?
C28A C29A 1.360(12) . ?
C28A H28A 0.9500 . ?
C29A C31A 1.37(2) 2_667 ?
C29A H29A 0.9500 . ?
C30A C31A 1.469(17) . ?
C30A H30A 0.9500 . ?
C31A C29A 1.37(2) 2_667 ?
C31A C31A 1.47(3) 2_667 ?
C33A C34A 1.341(12) . ?
C33A C36A 1.400(12) . ?
C34A C35A 1.476(17) . ?
C34A H34A 0.9500 . ?
C35A C35A 1.29(4) 2_776 ?
C35A C37A 1.455(17) 2_776 ?
C36A C37A 1.374(12) . ?
C36A H36A 0.9500 . ?
C37A C35A 1.455(17) 2_776 ?
C37A H37A 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
O7 Zn1 O1 107.93(11) . . ?
O7 Zn1 N1 121.53(12) . . ?
O1 Zn1 N1 118.80(10) . . ?
O7 Zn1 O3 95.95(12) . 2_566 ?
O1 Zn1 O3 108.22(10) . 2_566 ?
N1 Zn1 O3 100.51(11) . 2_566 ?
O7 Zn1 C32 27.91(13) . . ?
O1 Zn1 C32 101.39(12) . . ?
N1 Zn1 C32 105.99(13) . . ?
O3 Zn1 C32 123.19(14) 2_566 . ?
O5 Zn2 O4 107.72(11) . 2_466 ?
O5 Zn2 N4 121.50(12) . 2_577 ?
O4 Zn2 N4 118.86(10) 2_466 2_577 ?
O5 Zn2 O2 96.00(12) . . ?
O4 Zn2 O2 108.45(11) 2_466 . ?
N4 Zn2 O2 100.52(11) 2_577 . ?
O5 Zn2 C26 27.82(12) . . ?
O4 Zn2 C26 101.21(12) 2_466 . ?
N4 Zn2 C26 105.94(13) 2_577 . ?
O2 Zn2 C26 123.13(14) . . ?
C14 O1 Zn1 126.9(2) . . ?
C14 O2 Zn2 133.6(2) . . ?
C21 O3 Zn1 134.1(3) . 2_566 ?
C21 O4 Zn2 125.8(2) . 2_466 ?
C26 O5 Zn2 106.1(2) . . ?
C32 O7 Zn1 106.1(2) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 121.0(2) . . ?
C5 N1 Zn1 120.8(2) . . ?
N3 N2 C6 108.1(3) . . ?
N2 N3 C8 108.3(3) . . ?
C11 N4 C12 118.4(3) . . ?
C11 N4 Zn2 120.9(2) . 2_577 ?
C12 N4 Zn2 120.4(2) . 2_577 ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C6 119.8(3) . . ?
C2 C3 C6 122.4(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 109.7(3) . . ?
N2 C6 C3 121.6(3) . . ?
C7 C6 C3 128.6(3) . . ?
C6 C7 C8 104.8(3) . . ?
C6 C7 H7 127.6 . . ?
C8 C7 H7 127.6 . . ?
N3 C8 C7 109.1(3) . . ?
N3 C8 C9 121.7(3) . . ?
C7 C8 C9 129.1(3) . . ?
C10 C9 C13 117.3(3) . . ?
C10 C9 C8 122.8(3) . . ?
C13 C9 C8 119.9(3) . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C10 122.9(3) . . ?
N4 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N4 C12 C13 122.0(3) . . ?
N4 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C9 C13 C12 119.8(3) . . ?
C9 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O1 C14 O2 122.2(3) . . ?
O1 C14 C15 117.2(3) . . ?
O2 C14 C15 120.6(3) . . ?
C16 C15 C25 119.0(3) . . ?
C16 C15 C14 122.0(3) . . ?
C25 C15 C14 118.8(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C23 119.2(3) . . ?
C16 C17 C18 121.8(3) . . ?
C23 C17 C18 118.9(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C22 C20 C19 118.9(3) . . ?
C22 C20 C21 121.3(3) . . ?
C19 C20 C21 119.7(3) . . ?
O3 C21 O4 123.8(3) . . ?
O3 C21 C20 120.5(3) . . ?
O4 C21 C20 115.7(3) . . ?
C20 C22 C23 121.1(3) . . ?
C20 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C17 119.3(3) . . ?
C22 C23 C24 122.0(3) . . ?
C17 C23 C24 118.6(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C15 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C15 C25 H25 119.6 . . ?
O6 C26 O5 122.5(4) . . ?
O6 C26 C27A 132.8(5) . . ?
O5 C26 C27A 104.6(5) . . ?
O6 C26 C27 109.1(6) . . ?
O5 C26 C27 128.4(6) . . ?
O6 C26 Zn2 76.6(2) . . ?
O5 C26 Zn2 46.08(17) . . ?
C27A C26 Zn2 150.0(5) . . ?
C27 C26 Zn2 173.8(6) . . ?
C28 C27 C30 119.4(8) . . ?
C28 C27 C26 115.7(9) . . ?
C30 C27 C26 124.9(8) . . ?
C27 C28 C29 118.5(11) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C29 C29 C31 122.5(15) 2_667 2_667 ?
C29 C29 C28 120.3(14) 2_667 . ?
C31 C29 C28 116.8(15) 2_667 . ?
C31 C30 C27 123.0(9) . . ?
C31 C30 H30 118.5 . . ?
C27 C30 H30 118.5 . . ?
C30 C31 C29 115.9(11) . 2_667 ?
C30 C31 H31 122.1 . . ?
C29 C31 H31 122.1 2_667 . ?
O8 C32 O7 122.8(3) . . ?
O8 C32 C33 108.5(6) . . ?
O7 C32 C33 128.7(6) . . ?
O8 C32 C33A 131.5(6) . . ?
O7 C32 C33A 105.6(6) . . ?
O8 C32 Zn1 77.0(2) . . ?
O7 C32 Zn1 45.95(17) . . ?
C33 C32 Zn1 174.2(6) . . ?
C33A C32 Zn1 150.6(5) . . ?
C36 C33 C34 118.9(7) . . ?
C36 C33 C32 115.7(9) . . ?
C34 C33 C32 125.3(8) . . ?
C35 C34 C33 121.9(9) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C37 C35 C34 120.4(11) 2_776 . ?
C37 C35 H35 119.8 2_776 . ?
C34 C35 H35 119.8 . . ?
C33 C36 C37 122.4(11) . . ?
C33 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C35 C37 C36 123.4(13) 2_776 . ?
C35 C37 C37 120.1(15) 2_776 2_776 ?
C36 C37 C37 115.1(18) . 2_776 ?
C30A C27A C28A 120.2(7) . . ?
C30A C27A C26 112.8(7) . . ?
C28A C27A C26 127.0(7) . . ?
C29A C28A C27A 119.5(8) . . ?
C29A C28A H28A 120.2 . . ?
C27A C28A H28A 120.2 . . ?
C28A C29A C31A 122.4(9) . 2_667 ?
C28A C29A H29A 118.8 . . ?
C31A C29A H29A 118.8 2_667 . ?
C27A C30A C31A 124.7(10) . . ?
C27A C30A H30A 117.6 . . ?
C31A C30A H30A 117.6 . . ?
C29A C31A C30A 126.8(12) 2_667 . ?
C29A C31A C31A 122.2(15) 2_667 2_667 ?
C30A C31A C31A 110.9(18) . 2_667 ?
C34A C33A C36A 121.2(7) . . ?
C34A C33A C32 113.1(9) . . ?
C36A C33A C32 125.7(8) . . ?
C33A C34A C35A 119.3(11) . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A H34A 120.4 . . ?
C35A C35A C37A 120.3(15) 2_776 2_776 ?
C35A C35A C34A 119.7(19) 2_776 . ?
C37A C35A C34A 119.1(13) 2_776 . ?
C37A C36A C33A 119.0(8) . . ?
C37A C36A H36A 120.5 . . ?
C33A C36A H36A 120.5 . . ?
C36A C37A C35A 119.6(9) . 2_776 ?
C36A C37A H37A 120.2 . . ?
C35A C37A H37A 120.2 2_776 . ?

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
C6 N2 N3 C8 -0.7(4) . . . . ?
C5 N1 C1 C2 1.9(5) . . . . ?
Zn1 N1 C1 C2 -172.0(3) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C6 177.4(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C6 C3 C4 C5 -177.2(3) . . . . ?
C1 N1 C5 C4 -1.6(5) . . . . ?
Zn1 N1 C5 C4 172.3(3) . . . . ?
C3 C4 C5 N1 -0.1(5) . . . . ?
N3 N2 C6 C7 0.8(4) . . . . ?
N3 N2 C6 C3 -177.9(3) . . . . ?
C4 C3 C6 N2 175.3(3) . . . . ?
C2 C3 C6 N2 -3.4(5) . . . . ?
C4 C3 C6 C7 -3.1(5) . . . . ?
C2 C3 C6 C7 178.2(3) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
C3 C6 C7 C8 178.0(3) . . . . ?
N2 N3 C8 C7 0.4(4) . . . . ?
N2 N3 C8 C9 -177.3(3) . . . . ?
C6 C7 C8 N3 0.1(4) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
N3 C8 C9 C10 -3.7(5) . . . . ?
C7 C8 C9 C10 179.1(3) . . . . ?
N3 C8 C9 C13 175.3(3) . . . . ?
C7 C8 C9 C13 -1.9(5) . . . . ?
C13 C9 C10 C11 -1.1(5) . . . . ?
C8 C9 C10 C11 177.9(3) . . . . ?
C12 N4 C11 C10 1.7(5) . . . . ?
Zn2 N4 C11 C10 -172.1(3) 2_577 . . . ?
C9 C10 C11 N4 -0.7(6) . . . . ?
C11 N4 C12 C13 -0.8(5) . . . . ?
Zn2 N4 C12 C13 173.1(3) 2_577 . . . ?
C10 C9 C13 C12 2.0(5) . . . . ?
C8 C9 C13 C12 -177.1(3) . . . . ?
N4 C12 C13 C9 -1.1(5) . . . . ?
Zn1 O1 C14 O2 5.1(5) . . . . ?
Zn1 O1 C14 C15 -175.4(2) . . . . ?
Zn2 O2 C14 O1 -110.4(4) . . . . ?
Zn2 O2 C14 C15 70.1(4) . . . . ?
O1 C14 C15 C16 -168.6(3) . . . . ?
O2 C14 C15 C16 10.9(6) . . . . ?
O1 C14 C15 C25 15.2(5) . . . . ?
O2 C14 C15 C25 -165.2(3) . . . . ?
C25 C15 C16 C17 5.3(5) . . . . ?
C14 C15 C16 C17 -170.8(3) . . . . ?
C15 C16 C17 C23 0.9(5) . . . . ?
C15 C16 C17 C18 177.1(3) . . . . ?
C16 C17 C18 C19 -171.1(3) . . . . ?
C23 C17 C18 C19 5.2(5) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C22 -5.1(6) . . . . ?
C18 C19 C20 C21 170.8(3) . . . . ?
Zn1 O3 C21 O4 -109.2(4) 2_566 . . . ?
Zn1 O3 C21 C20 70.4(4) 2_566 . . . ?
Zn2 O4 C21 O3 4.6(5) 2_466 . . . ?
Zn2 O4 C21 C20 -175.0(2) 2_466 . . . ?
C22 C20 C21 O3 11.0(6) . . . . ?
C19 C20 C21 O3 -164.8(4) . . . . ?
C22 C20 C21 O4 -169.4(3) . . . . ?
C19 C20 C21 O4 14.8(5) . . . . ?
C19 C20 C22 C23 4.3(5) . . . . ?
C21 C20 C22 C23 -171.4(3) . . . . ?
C20 C22 C23 C17 1.1(5) . . . . ?
C20 C22 C23 C24 178.1(3) . . . . ?
C16 C17 C23 C22 170.6(3) . . . . ?
C18 C17 C23 C22 -5.8(5) . . . . ?
C16 C17 C23 C24 -6.5(5) . . . . ?
C18 C17 C23 C24 177.1(3) . . . . ?
C22 C23 C24 C25 -171.0(4) . . . . ?
C17 C23 C24 C25 6.0(5) . . . . ?
C23 C24 C25 C15 0.2(6) . . . . ?
C16 C15 C25 C24 -5.9(6) . . . . ?
C14 C15 C25 C24 170.3(4) . . . . ?
Zn2 O5 C26 O6 5.2(5) . . . . ?
Zn2 O5 C26 C27A -172.3(6) . . . . ?
Zn2 O5 C26 C27 -176.3(8) . . . . ?
O6 C26 C27 C28 -173.4(9) . . . . ?
O5 C26 C27 C28 7.9(15) . . . . ?
C27A C26 C27 C28 -1.7(16) . . . . ?
O6 C26 C27 C30 5.0(15) . . . . ?
O5 C26 C27 C30 -173.7(9) . . . . ?
C27A C26 C27 C30 177(3) . . . . ?
C30 C27 C28 C29 -3.8(18) . . . . ?
C26 C27 C28 C29 174.7(10) . . . . ?
C27 C28 C29 C29 7(3) . . . 2_667 ?
C27 C28 C29 C31 179.7(12) . . . 2_667 ?
C28 C27 C30 C31 1.8(19) . . . . ?
C26 C27 C30 C31 -176.6(10) . . . . ?
C27 C30 C31 C29 -2.1(17) . . . 2_667 ?
Zn1 O7 C32 O8 -5.0(5) . . . . ?
Zn1 O7 C32 C33 177.0(8) . . . . ?
Zn1 O7 C32 C33A 171.3(6) . . . . ?
O8 C32 C33 C36 172.5(9) . . . . ?
O7 C32 C33 C36 -9.3(16) . . . . ?
C33A C32 C33 C36 4.5(16) . . . . ?
O8 C32 C33 C34 -3.0(15) . . . . ?
O7 C32 C33 C34 175.2(9) . . . . ?
C33A C32 C33 C34 -171(4) . . . . ?
C36 C33 C34 C35 2.3(19) . . . . ?
C32 C33 C34 C35 177.7(10) . . . . ?
C33 C34 C35 C37 0.1(19) . . . 2_776 ?
C34 C33 C36 C37 4(2) . . . . ?
C32 C33 C36 C37 -172.0(11) . . . . ?
C33 C36 C37 C35 -177.4(13) . . . 2_776 ?
C33 C36 C37 C37 -11(2) . . . 2_776 ?
O6 C26 C27A C30A 6.1(15) . . . . ?
O5 C26 C27A C30A -176.8(9) . . . . ?
C27 C26 C27A C30A -4.6(16) . . . . ?
Zn2 C26 C27A C30A 172.0(5) . . . . ?
O6 C26 C27A C28A -172.3(9) . . . . ?
O5 C26 C27A C28A 4.8(14) . . . . ?
C27 C26 C27A C28A 177(3) . . . . ?
Zn2 C26 C27A C28A -6(2) . . . . ?
C30A C27A C28A C29A 1.6(18) . . . . ?
C26 C27A C28A C29A 179.8(10) . . . . ?
C27A C28A C29A C31A -0.2(17) . . . 2_667 ?
C28A C27A C30A C31A -1(2) . . . . ?
C26 C27A C30A C31A -179.3(11) . . . . ?
C27A C30A C31A C29A -178.5(14) . . . 2_667 ?
C27A C30A C31A C31A -1(3) . . . 2_667 ?
O8 C32 C33A C34A -9.1(15) . . . . ?
O7 C32 C33A C34A 175.0(9) . . . . ?
C33 C32 C33A C34A 6.1(17) . . . . ?
Zn1 C32 C33A C34A -172.3(6) . . . . ?
O8 C32 C33A C36A 173.4(9) . . . . ?
O7 C32 C33A C36A -2.5(14) . . . . ?
C33 C32 C33A C36A -171(3) . . . . ?
Zn1 C32 C33A C36A 10(2) . . . . ?
C36A C33A C34A C35A -4.3(19) . . . . ?
C32 C33A C34A C35A 178.1(9) . . . . ?
C33A C34A C35A C35A 9(2) . . . 2_776 ?
C33A C34A C35A C37A 178.3(11) . . . 2_776 ?
C34A C33A C36A C37A 2.0(18) . . . . ?
C32 C33A C36A C37A 179.2(9) . . . . ?
C33A C36A C37A C35A -3.6(15) . . . 2_776 ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

_shelx_res_file                  
;
TITL k10adb24
CELL 0.71073 8.192 16.433 16.444 93.714 99.822 99.807
ZERR 2 0.0002 0.0004 0.0004 0.001 0.001 0.001
LATT 1
SFAC C H N O Zn
UNIT 80 58 10 18 4
SADI C26 C27 C26 C27A
SADI C27 C28 C27 C30 C27A C28A C27A C30A
SADI 0.005 C33 C32 C33A C32 C27A C26 C27 C26
SIMU 0.005 0.005 2 C31 C31A
SIMU 0.005 0.005 2 C33 C33A

L.S. 12
PLAN  4
SIZE 0.125 0.075 0.2
TEMP -123
GRID
BOND $H
CONF
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 5.8 0
OMIT -1 5 4
OMIT 0 3 3
OMIT 0 1 6
OMIT 0 2 5
REM <olex2.extras>
REM <HklSrc "%.\\k10adb24.hkl">
REM </olex2.extras>

WGHT    0.070900    0.885100
FVAR       0.38479
ZN1   5    0.484359    0.752281    0.675455    11.00000    0.02707    0.05365 =
         0.06146   -0.01282    0.01132    0.00750
ZN2   5   -0.015607    0.675570    0.752020    11.00000    0.02683    0.05930 =
         0.05546   -0.01303    0.00756    0.01172
O1    4    0.290310    0.702965    0.590389    11.00000    0.02585    0.06085 =
         0.06092   -0.01343    0.01002    0.00523
O2    4    0.088575    0.725986    0.659797    11.00000    0.03398    0.07361 =
         0.05559   -0.01681    0.01213    0.00804
O3    4   -0.587986    0.340506    0.274390    11.00000    0.03259    0.05007 =
         0.07663   -0.01838    0.00594    0.01040
O4    4   -0.790322    0.410066    0.297414    11.00000    0.02608    0.05668 =
         0.06463   -0.01101    0.00682    0.01048
O5    4    0.169545    0.620148    0.793568    11.00000    0.04182    0.06803 =
         0.06797   -0.00559    0.00481    0.02016
O6    4    0.012945    0.604208    0.889607    11.00000    0.08239    0.07455 =
         0.06426    0.00905    0.01541    0.03703
O7    4    0.669186    0.793488    0.620288    11.00000    0.04244    0.06606 =
         0.07077   -0.00594    0.01714    0.00614
O8    4    0.513041    0.890518    0.604319    11.00000    0.08456    0.06103 =
         0.07935    0.01007    0.03829    0.01645
N1    3    0.445959    0.814062    0.777933    11.00000    0.02565    0.04548 =
         0.05573   -0.00481    0.00857    0.00903
N2    3    0.279295    0.895062    1.053552    11.00000    0.05918    0.05275 =
         0.05625    0.00152    0.01683    0.01364
N3    3    0.219993    0.946097    1.104650    11.00000    0.05985    0.05271 =
         0.05591    0.00275    0.01615    0.01525
N4    3    0.054495    1.222164    1.186180    11.00000    0.02767    0.05378 =
         0.04751   -0.00575    0.00731    0.00780
C1    1    0.446145    0.778458    0.848670    11.00000    0.03515    0.04477 =
         0.06816   -0.00461    0.00641    0.01067
AFIX  43
H1    2    0.479040    0.725871    0.851844    11.00000   -1.20000
AFIX   0
C2    1    0.400371    0.814983    0.917675    11.00000    0.04617    0.04892 =
         0.05346   -0.00039    0.00854    0.01674
AFIX  43
H2    2    0.401431    0.787491    0.966784    11.00000   -1.20000
AFIX   0
C3    1    0.353052    0.891931    0.914425    11.00000    0.02484    0.04338 =
         0.05126   -0.00509    0.00513    0.00440
C4    1    0.357285    0.929865    0.841856    11.00000    0.04301    0.03586 =
         0.05877   -0.00488    0.01261    0.01013
AFIX  43
H4    2    0.328432    0.983241    0.837802    11.00000   -1.20000
AFIX   0
C5    1    0.403799    0.889609    0.775180    11.00000    0.03874    0.04622 =
         0.05221   -0.00322    0.01398    0.00830
AFIX  43
H5    2    0.406009    0.916305    0.725731    11.00000   -1.20000
AFIX   0
C6    1    0.296508    0.932640    0.983709    11.00000    0.03060    0.04336 =
         0.05011   -0.00101    0.00603    0.00466
C7    1    0.250113    1.009498    0.989903    11.00000    0.02706    0.04178 =
         0.04723    0.00003    0.00738    0.00663
AFIX  43
H7    2    0.250774    1.049113    0.950315    11.00000   -1.20000
AFIX   0
C8    1    0.202037    1.016062    1.067226    11.00000    0.02663    0.04610 =
         0.05151   -0.00053    0.00730    0.00512
C9    1    0.147036    1.085065    1.108090    11.00000    0.02378    0.04893 =
         0.04711   -0.00308    0.00782    0.00551
C10   1    0.100602    1.082419    1.185210    11.00000    0.04348    0.05171 =
         0.04977   -0.00158    0.01284    0.00913
AFIX  43
H10   2    0.100166    1.033502    1.213018    11.00000   -1.20000
AFIX   0
C11   1    0.054653    1.151758    1.221664    11.00000    0.03757    0.06072 =
         0.04872   -0.00810    0.01521    0.00727
AFIX  43
H11   2    0.021929    1.148668    1.274256    11.00000   -1.20000
AFIX   0
C12   1    0.096659    1.225608    1.110906    11.00000    0.04047    0.05259 =
         0.04923   -0.00267    0.00836    0.01355
AFIX  43
H12   2    0.095559    1.275430    1.084730    11.00000   -1.20000
AFIX   0
C13   1    0.142034    1.158222    1.069979    11.00000    0.04341    0.05526 =
         0.04169    0.00035    0.01073    0.01504
AFIX  43
H13   2    0.169428    1.162151    1.016340    11.00000   -1.20000
AFIX   0
C14   1    0.135675    0.695454    0.596257    11.00000    0.03028    0.05155 =
         0.05420   -0.00783    0.00919    0.00897
C15   1    0.010240    0.649928    0.525500    11.00000    0.02900    0.05221 =
         0.05200   -0.00676    0.00800    0.00641
C16   1   -0.158344    0.650168    0.518722    11.00000    0.03180    0.05333 =
         0.04729   -0.00833    0.01019    0.01245
AFIX  43
H16   2   -0.195474    0.686662    0.555826    11.00000   -1.20000
AFIX   0
C17   1   -0.277775    0.597351    0.457798    11.00000    0.03400    0.04908 =
         0.04760    0.00015    0.01230    0.01361
C18   1   -0.454048    0.594270    0.452361    11.00000    0.03609    0.06249 =
         0.05148   -0.01136    0.00779    0.01802
AFIX  43
H18   2   -0.493449    0.633789    0.485174    11.00000   -1.20000
AFIX   0
C19   1   -0.566278    0.534724    0.400164    11.00000    0.03055    0.06054 =
         0.06171   -0.00627    0.00965    0.01624
AFIX  43
H19   2   -0.683618    0.533407    0.396894    11.00000   -1.20000
AFIX   0
C20   1   -0.511522    0.474613    0.350566    11.00000    0.03148    0.04671 =
         0.05370   -0.00729    0.00705    0.00959
C21   1   -0.636432    0.403173    0.304076    11.00000    0.03328    0.05478 =
         0.04942   -0.00442    0.00913    0.01077
C22   1   -0.340988    0.480963    0.350821    11.00000    0.03331    0.04477 =
         0.05686   -0.00857    0.01270    0.01106
AFIX  43
H22   2   -0.303743    0.443322    0.314930    11.00000   -1.20000
AFIX   0
C23   1   -0.221849    0.542136    0.403257    11.00000    0.03117    0.04753 =
         0.05201    0.00010    0.01238    0.01075
C24   1   -0.045621    0.548210    0.406349    11.00000    0.03515    0.05185 =
         0.06316   -0.01351    0.01738    0.01148
AFIX  43
H24   2   -0.006318    0.515450    0.366758    11.00000   -1.20000
AFIX   0
C25   1    0.066329    0.600007    0.464914    11.00000    0.03026    0.05720 =
         0.06294   -0.01086    0.01553    0.00534
AFIX  43
H25   2    0.183643    0.603444    0.466025    11.00000   -1.20000
AFIX   0
C26   1    0.143159    0.596559    0.862479    11.00000    0.05586    0.05568 =
         0.07450   -0.01268   -0.00335    0.02385
PART 2
C27   1    0.253904    0.554097    0.924188    10.50000    0.06727    0.06034 =
         0.04416    0.01938   -0.00439    0.03802
C28   1    0.407906    0.549297    0.907135    10.50000    0.04901    0.05440 =
         0.07312    0.01354    0.00109    0.02739
AFIX  43
H28   2    0.438701    0.567122    0.857126    10.50000   -1.20000
AFIX   0
C29   1    0.525053    0.516337    0.966870    10.50000    0.04162    0.05474 =
         0.08425    0.00266    0.02418    0.01230
C30   1    0.208055    0.522506    0.996533    10.50000    0.04976    0.08345 =
         0.08763    0.03288    0.01084    0.03725
AFIX  43
H30   2    0.098304    0.524867    1.006926    10.50000   -1.20000
AFIX   0
C31   1    0.316321    0.488060    1.053327    10.50000    0.06125    0.07946 =
         0.08299    0.02025    0.03579    0.02376
AFIX  43
H31   2    0.285076    0.468704    1.102701    10.50000   -1.20000
AFIX   0
PART 0
C32   1    0.643184    0.862639    0.596622    11.00000    0.05693    0.07396 =
         0.05403   -0.01064    0.02277   -0.00621
PART 1
C33   1    0.752684    0.924019    0.553381    10.50000    0.05889    0.04799 =
         0.05190    0.01751    0.01510    0.00981
C34   1    0.708255    0.999202    0.522826    10.50000    0.04961    0.07901 =
         0.08182    0.02699    0.02939    0.01651
AFIX  43
H34   2    0.601199    1.011914    0.527571    10.50000   -1.20000
AFIX   0
C35   1    0.815118    1.052318    0.487473    10.50000    0.06659    0.07114 =
         0.09069    0.03428    0.03353    0.03114
AFIX  43
H35   2    0.782084    1.101349    0.468056    10.50000   -1.20000
AFIX   0
C36   1    0.906738    0.907679    0.549220    10.50000    0.04127    0.06336 =
         0.06137    0.01183    0.02499    0.01190
AFIX  43
H36   2    0.933398    0.856592    0.566204    10.50000   -1.20000
AFIX   0
C37   1    1.031345    0.964223    0.520264    10.50000    0.07987    0.06268 =
         0.03821    0.03228    0.02651    0.03773
C27A  1    0.302046    0.564633    0.898654    10.50000    0.07787    0.04741 =
         0.03693    0.00296    0.01889    0.00893
C28A  1    0.447444    0.567782    0.865548    10.50000    0.05832    0.06677 =
         0.03696    0.00780    0.02065    0.01891
AFIX  43
H28A  2    0.455442    0.591599    0.814926    10.50000   -1.20000
AFIX   0
C29A  1    0.578532    0.536529    0.906063    10.50000    0.04938    0.06251 =
         0.05075    0.01417    0.01997    0.02431
AFIX  43
H29A  2    0.677437    0.538865    0.882733    10.50000   -1.20000
AFIX   0
C30A  1    0.292250    0.532592    0.971510    10.50000    0.02829    0.05587 =
         0.06823   -0.00736    0.02224   -0.00047
AFIX  43
H30A  2    0.191050    0.532261    0.992482    10.50000   -1.20000
AFIX   0
C31A  1    0.426829    0.498158    1.020786    10.50000    0.05428    0.06990 =
         0.07508    0.01076    0.04238    0.03317
PART 0
PART 2
C33A  1    0.802221    0.900524    0.565782    10.50000    0.05890    0.04479 =
         0.04796    0.01410    0.01219    0.01423
C34A  1    0.789606    0.971890    0.532076    10.50000    0.04641    0.06055 =
         0.06357    0.00107    0.00866    0.03276
AFIX  43
H34A  2    0.687825    0.993033    0.527672    10.50000   -1.20000
AFIX   0
C35A  1    0.935595    1.017191    0.501912    10.50000    0.06897    0.05903 =
         0.03130    0.01745    0.02599    0.02637
C36A  1    0.947018    0.865502    0.567763    10.50000    0.05419    0.04620 =
         0.06321    0.00480    0.01578    0.01946
AFIX  43
H36A  2    0.953194    0.814059    0.590241    10.50000   -1.20000
AFIX   0
C37A  1    1.080055    0.906631    0.536718    10.50000    0.05604    0.05445 =
         0.06169    0.02107    0.02365    0.02409
AFIX  43
H37A  2    1.181695    0.885433    0.540459    10.50000   -1.20000
AFIX   0
HKLF 4

REM  k10adb24
REM R1 =  0.0488 for    5918 Fo > 4sig(Fo)  and  0.0941 for all    9831 data
REM    550 parameters refined using     25 restraints

END

WGHT      0.0709      0.8846

REM Highest difference peak  0.395,  deepest hole -0.409,  1-sigma level  0.069
Q1    1   0.5494  0.8952  0.8155  11.00000  0.05    0.39
Q2    1   0.2619  0.9254  1.0775  11.00000  0.05    0.34
Q3    1   0.2840  0.9133  1.0068  11.00000  0.05    0.33
Q4    1   0.1998  0.9315  1.1522  11.00000  0.05    0.32
;
_shelx_res_checksum              98872
_shelx_fab_file                  
;                
  -10   -3    1      0.86      0.00
  -10   -3    2     -0.75      0.00
  -10   -3    3      0.44      0.00
  -10   -3    4      2.06      0.00
  -10   -3    5     -1.34      0.00
  -10   -3    6      0.38      0.00
  -10   -3    7     -0.35      0.00
  -10   -2    1      0.22      0.00
  -10   -2    2     -0.51      0.00
  -10   -2    3     -1.84      0.00
  -10   -2    4      1.94      0.00
  -10   -2    5     -0.71      0.00
  -10   -2    6     -0.30      0.00
  -10   -2    7      2.62      0.00
  -10   -2    8      0.06      0.00
  -10   -1    1      0.55      0.00
  -10   -1    2      1.52      0.00
  -10   -1    3     -1.88      0.00
  -10   -1    4     -0.40      0.00
  -10   -1    5      0.73      0.00
  -10   -1    6     -3.20      0.00
  -10   -1    7      0.94      0.00
  -10   -1    8      1.23      0.00
  -10   -1    9      1.97      0.00
  -10    0    1     -0.55      0.00
  -10    0    2      0.95      0.00
  -10    0    3      2.36      0.00
  -10    0    4     -0.43      0.00
  -10    0    5      1.88      0.00
  -10    0    6     -1.67      0.00
  -10    0    7     -2.06      0.00
  -10    0    8     -0.60      0.00
  -10    0    9     -0.21      0.00
  -10    0   10      1.06      0.00
  -10    1    0     -0.97      0.00
  -10    1    1      0.69      0.00
  -10    1    2     -3.17      0.00
  -10    1    3     -0.55      0.00
  -10    1    4      0.37      0.00
  -10    1    5      1.22      0.00
  -10    1    6      1.73      0.00
  -10    1    7     -1.24      0.00
  -10    1    8      0.06      0.00
  -10    1    9     -0.65      0.00
  -10    1   10     -0.14      0.00
  -10    2    0     -1.59      0.00
  -10    2    1      1.98      0.00
  -10    2    2      1.18      0.00
  -10    2    3     -1.54      0.00
  -10    2    4     -0.02      0.00
  -10    2    5     -1.04      0.00
  -10    2    6      0.97      0.00
  -10    2    7     -0.14      0.00
  -10    2    8     -0.01      0.00
  -10    2    9      1.57      0.00
  -10    2   10      1.01      0.00
  -10    3    0      0.36      0.00
  -10    3    1     -0.48      0.00
  -10    3    2      1.06      0.00
  -10    3    3     -0.60      0.00
  -10    3    4      1.12      0.00
  -10    3    5      0.93      0.00
  -10    3    6     -0.02      0.00
  -10    3    7     -0.29      0.00
  -10    3    8     -2.57      0.00
  -10    3    9     -0.36      0.00
  -10    3   10      1.04      0.00
  -10    4    0     -0.98      0.00
  -10    4    1      0.13      0.00
  -10    4    2      0.21      0.00
  -10    4    3     -1.18      0.00
  -10    4    4     -1.88      0.00
  -10    4    5      0.23      0.00
  -10    4    6      0.57      0.00
  -10    4    7      1.96      0.00
  -10    4    8     -1.04      0.00
  -10    4    9     -1.78      0.00
  -10    4   10      0.62      0.00
  -10    5    0     -0.95      0.00
  -10    5    1      0.39      0.00
  -10    5    2      0.27      0.00
  -10    5    3      1.20      0.00
  -10    5    4      0.10      0.00
  -10    5    5     -0.18      0.00
  -10    5    6     -0.66      0.00
  -10    5    7      1.50      0.00
  -10    5    8      1.69      0.00
  -10    5    9     -1.25      0.00
  -10    5   10      1.15      0.00
  -10    6    0     -0.44      0.00
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    0    0    2    -79.35      0.00
   10    1    2     -0.17      0.00
   -5  -17    3      0.73      0.00
    8  -16    3     -0.65      0.00
   10   -8    3     -0.20      0.00
  -10   -4    3      0.83      0.00
    0    3    3    -67.15      0.00
    9    6    3      1.04      0.00
    7   12    3     -0.95      0.00
    1   20    3      0.83      0.00
   -2   21    3      0.84      0.00
    0  -21    4     -1.31      0.00
    3  -21    4     -0.14      0.00
   -2  -20    4      1.46      0.00
    5  -20    4      0.14      0.00
    6  -19    4     -1.82      0.00
   -5  -17    4     -0.20      0.00
   10   -5    4     -2.32      0.00
  -10   -4    4     -0.35      0.00
   10   -4    4      0.32      0.00
   10   -3    4      0.80      0.00
   -1    5    4      2.81      0.00
   -7   18    4     -0.77      0.00
    3   18    4      2.46      0.00
    2   19    4     -2.37      0.00
    1  -21    5      1.82      0.00
    0  -20    5     -0.89      0.00
    8  -15    5      0.90      0.00
  -10   -4    5     -1.86      0.00
    0    2    5     -5.39      0.00
    7   11    5     -0.38      0.00
   -9   14    5     -0.66      0.00
    5   15    5      2.88      0.00
   -3  -19    6      1.06      0.00
   -4  -18    6     -0.79      0.00
    0    1    6     -4.31      0.00
    9    3    6      1.45      0.00
   -8   16    6     -0.72      0.00
    4   16    6     -2.08      0.00
    1   19    6      2.56      0.00
   -3   20    6     -0.92      0.00
   -1   20    6     -0.09      0.00
   -1  -20    7      0.05      0.00
   -1  -19    7     -0.14      0.00
    5  -19    7      0.24      0.00
    7  -16    7      0.11      0.00
   -8  -11    7      0.55      0.00
   -9   -8    7     -1.06      0.00
    6   12    7      0.86      0.00
   -5   19    7      0.53      0.00
    3  -20    8     -0.10      0.00
   -1  -19    8     -1.60      0.00
   -7  -13    8      1.94      0.00
    9   -7    8     -2.92      0.00
  -10   -3    8     -1.22      0.00
   -8   15    8     -0.39      0.00
    1   18    8      1.36      0.00
   -4   19    8      0.66      0.00
    1  -20    9      2.19      0.00
   -2  -19    9     -0.34      0.00
   -2  -18    9     -0.40      0.00
    5  -18    9      0.14      0.00
   -5  -16    9      0.36      0.00
    6  -16    9      0.89      0.00
    6  -15    9      1.53      0.00
    6  -14    9     -0.11      0.00
  -10   -2    9     -0.25      0.00
   -9   12    9     -0.92      0.00
    3  -19   10     -1.50      0.00
   -2  -18   10     -0.76      0.00
   -4  -17   10     -0.72      0.00
    6  -15   10     -0.01      0.00
   -8   14   10      0.68      0.00
    2   16   10     -1.06      0.00
   -4   18   10     -0.25      0.00
   -1   18   10      0.08      0.00
    0  -19   11      0.01      0.00
   -3  -17   11     -0.46      0.00
    8   -7   11     -1.82      0.00
    7    5   11     -0.89      0.00
   -7   11   11      0.72      0.00
   -8   13   11      0.12      0.00
    3   14   11      0.41      0.00
   -7   15   11      1.31      0.00
   -3  -17   12      0.48      0.00
   -4  -16   12     -0.79      0.00
    7    3   12      1.43      0.00
    6    7   12      0.91      0.00
   -9    9   12     -2.42      0.00
   -2  -17   13     -1.30      0.00
    3  -17   13      2.37      0.00
    4  -16   13     -0.50      0.00
    7   -8   13     -0.30      0.00
   -2   16   13     -0.24      0.00
    0  -17   14      0.02      0.00
    1  -17   14     -0.83      0.00
    3  -16   14      1.26      0.00
    4  -15   14     -1.28      0.00
   -9   -1   14     -1.46      0.00
   -9    5   14      0.47      0.00
   -8   10   14     -3.36      0.00
    3   11   14     -1.04      0.00
   -1   15   14     -0.37      0.00
   -3  -15   15      0.58      0.00
    3  -15   15      0.18      0.00
   -4  -14   15     -0.30      0.00
    6    0   15      0.40      0.00
    5    5   15     -0.25      0.00
   -8    8   15      1.15      0.00
   -7   11   15     -1.06      0.00
   -1   14   15      0.25      0.00
    1  -15   16     -0.56      0.00
   -3  -14   16     -0.50      0.00
   -4  -13   16      0.10      0.00
    4  -12   16      0.39      0.00
   -8   -3   16      0.17      0.00
   -8    6   16      0.21      0.00
    4    6   16     -0.55      0.00
    2   10   16      1.12      0.00
   -1  -14   17      1.29      0.00
    0  -14   17     -0.70      0.00
   -3  -13   17     -1.36      0.00
    2  -13   17     -0.84      0.00
    3  -12   17      0.89      0.00
    4  -10   17     -2.22      0.00
    5   -4   17     -0.46      0.00
    5   -3   17     -0.13      0.00
   -5   -9   18     -0.60      0.00
    4   -6   18     -3.33      0.00
   -7   -2   18      0.90      0.00
    4    0   18      1.16      0.00
   -7    4   18      0.30      0.00
    3    4   18     -1.05      0.00
   -4   10   18     -1.54      0.00
   -1   10   18     -0.37      0.00
   -1  -11   19     -2.81      0.00
    0  -11   19      1.27      0.00
   -3  -10   19      1.11      0.00
    2   -9   19     -0.38      0.00
   -5   -7   19     -1.78      0.00
    3   -6   19     -0.41      0.00
   -6   -4   19     -0.09      0.00
    3    0   19     -1.53      0.00
    2    4   19      0.28      0.00
    1    6   19     -0.39      0.00
   -5    7   19      0.63      0.00
   -1    8   19     -0.48      0.00
   -1   -9   20      1.18      0.00
   -3   -8   20      0.41      0.00
   -5   -4   20      0.42      0.00
    2   -4   20      2.88      0.00
    2   -1   20     -1.15      0.00
    1    3   20     -0.08      0.00
    0    5   20      1.73      0.00
   -1    6   20     -1.19      0.00
    0   -4   21      0.64      0.00
   -4   -1   21      1.17      0.00
   -4    0   21     -0.65      0.00
    0    0   21     -0.62      0.00
   -1    2   21      1.98      0.00
   -2    3   21      0.53      0.00
    0    0    0      0.00      0.00

# SQUEEZE RESULTS (Version = 110516)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.054  0.239  0.762       379       109 ' '
   2  0.036  0.761  0.238       379       109 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    0    0     2.567
   -1    1    0     2.644
    0    1    0     1.263
    0    2    0     2.527
    0   -2    1     2.714
    0   -1    1     1.698
   -1    0    1     2.644
    0    0    1     1.263
   -1    1    1     2.775
    0    1    1     1.871
    0   -1    2     2.713
    0    0    2     2.526
    0    3    3     5.620
   -1    5    4     8.237
    0    2    5     7.040
    0    1    6     7.824
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
# Solvent Accessible Volume =       757
# Note: Atoms in Void as Cxxx and Qxxx all others
_shelx_fab_checksum              73682
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
####################################################################### 
# 
# 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_Cpd-2b-p11mfm2
_database_code_depnum_ccdc_archive 'CCDC 1555060'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_date             2016-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C50 H32 N8 O8 Zn2)'
_chemical_formula_sum            'C112 H92 N20 O20 Zn4'
_chemical_formula_weight         2299.53
_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                   18.532(2)
_cell_length_b                   20.3541(15)
_cell_length_c                   20.561(2)
_cell_angle_alpha                116.099(8)
_cell_angle_beta                 112.218(10)
_cell_angle_gamma                97.506(7)
_cell_volume                     6022.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1529
_cell_measurement_theta_min      2.7165
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.2863
_diffrn_reflns_Laue_measured_fraction_full 0.602
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24223
_diffrn_reflns_point_group_measured_fraction_full 0.602
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         2.996
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.602
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4496
_reflns_number_total             13116
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.2341
_refine_ls_R_factor_gt           0.1463
_refine_ls_restrained_S_all      0.992
_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)+(0.1699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3576
_refine_ls_wR_factor_ref         0.4158
_refine_special_details          
;
The asymmetric unit in this structure consists of 4 zinc centres, 
4 naphthalene-dicarbarboxylate ligands , 4 dipyridylpyrazole 
linkers and some diffuse solvent.

While the refinement converged well in terms of shift/esd values, 
this was only achieved with the addition of distance and planarity 
restraints as well as displacement parameter constraints. These 
shortcomings in the model reflect a sharp decline of diffraction 
intensity by this material after a resolution of 1.25o which, 
in turn, signals the mediocre crystal-quality and some twinning. 
(A parallel refinement was pursued, based on integration of 
the raw data to take account for twinning of 174o about the 
0 0 1 reciprocal axis. However, this afforded no advance in 
terms of convergence, and the contribution for the second 
component refined to approximately 8%. Hence, this refinement 
was abandoned in favour of what is presented here).


The worst affected regions concern the carboxylate ligands, 
largely perhaps, because the resolution of the data 
is not good. The high angle data were diffuse at best. 
Only the zinc atoms were treated anisotropically due 
to the data quality. An analysis of the void space has 
resulted in one molecule of DMF being included in the 
formula as presented, per zinc centre. SQUEEZE was not 
applied to the data, as the quality of same hampered the 
usual employment of this algorithm in a manner that 
enhances the refinement. Hydrogens attached to the 
pyrazole moieties are, at best, a guess - largely 
dictated by the opportunity for hydrogen-bonding 
in the gross structure.

Despite shortcomings,  what we have here is an 
unambiguous assignment of the interpenetrated 
framework in this compound. We do not intend 
to make any claims about the individual metric 
data presented herein.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C5A-C12A = C34-C41
 1.54 with sigma of 0.005
 C6A-C11A = C31-C40 = C6A-C10A = C5-C6
 1.4 with sigma of 5
 O1-O2 = O3-O4 = O5-O6 = O7-O8
 2.22 with sigma of 0.005
 O1A-O2A = O3A-O4A = O5A-O6A = O7A-O8A
 2.22 with sigma of 0.005
 C1-O1 = C1-O2
 1.28 with sigma of 0.005
 C12-O3 = C12-O4
 1.28 with sigma of 0.005
 C30-O5 = C30-O6
 1.28 with sigma of 0.005
 C41-O7 = C41-O8
 1.28 with sigma of 0.005
 C1A-O1A = C1A-O2A
 1.28 with sigma of 0.005
 C12A-O3A = C12A-O4A
 1.28 with sigma of 0.005
 C30A-O5A = C30A-O6A
 1.28 with sigma of 0.005
 C41A-O7A = C41A-O8A
 1.28 with sigma of 0.005
 C12A-C4A \\sim C12A-C6A
 with sigma of 0.02
 O4A-C4A \\sim O3A-C6A
 with sigma of 0.02
 C41-C33 \\sim C41-C35
 with sigma of 0.02
 O7-C41 \\sim O8-C41
 with sigma of 0.02
 O7-C33 \\sim O8-C35
 with sigma of 0.02
 C2A-C8A \\sim C5A-C11A
 with sigma of 0.005
 C5A-C4A \\sim C6A-C5A \\sim C7A-C6A \\sim C7A-C2A \\sim C3A-C2A \\sim C4A-C3A
 with sigma of 0.005
 C3A-C2A \\sim C4A-C3A \\sim C5A-C4A \\sim C6A-C5A \\sim C7A-C6A \\sim C7A-C2A
 with sigma of 0.005
 C2A-C4A \\sim C3A-C5A \\sim C4A-C6A \\sim C5A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C11
 with sigma of 0.005
 C3-C2 \\sim C2-C11
 with sigma of 0.005
 C2-C11 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C6-C11
 with sigma of 0.005
 O5A-C31A \\sim O6A-C31A
 with sigma of 0.005
3. Restrained planarity
 C31, C32, C33, C34, C41
 with sigma of 0.1
 O3A, C4A, C5A, C12A, O4A
 with sigma of 0.1
 C2A, C3A, C4A, C5A, C6A, C7A, C12A
 with sigma of 0.1
 O1, O2, C1, C2, C3, C11
 with sigma of 0.1
 O4A, C12A, O3A, C5A
 with sigma of 0.1
4. Others
 Fixed Uiso: O7(0.12) O3A(0.12) C8A(0.1) C11A(0.1) C10A(0.1) C9A(0.1) O4A(0.12)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), N2(H2), C25(H25), C26(H26), C28(H28),
 C29(H29), C43(H43), C44(H44), C46(H46), C47(H47), N6(H6), C54(H54), C55(H55),
 C57(H57), C58(H58), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20),
  C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C49(H49),
 C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A), N3A(H3A), C25A(H25A),
 C26A(H26A), C28A(H28A), C29A(H29A), C43A(H43A), C44A(H44A), C46A(H46A),
 C47A(H47A), N7A(H7A), C54A(H54A), C55A(H55A), C57A(H57A), C58A(H58A),
 C3A(H3AA), C4A(H4A), C8A(H8A), C11A(H11A), C10A(H10A), C9A(H9A), C20A(H20A),
 C32A(H32A), C33A(H33A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A),
 C52A(H52A)
5.b Fitted hexagon refined as free rotating group:
 N1(C14,C15,C16,C17,C18), N4(C25,C26,C27,C28,C29), N5(C43,C44,C45,C46,C47),
 N8(C54,C55,C56,C57,C58), C6(C7,C8,C9,C10,C11), C31(C32,C33,C34,C35,C40),
 N1A(C14A,C15A,C16A,C17A,C18A), N4A(C25A,C26A,C27A,C28A,C29A), N5A(C43A,C44A,
 C45A,C46A,C47A), N8A(C54A,C55A,C56A,C57A,C58A), C8A(C7A,C6A,C11A,C10A,C9A),
 C31A(C32A,C33A,C34A,C35A,C36A)
;
_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 0.51541(12) 0.60181(9) 0.83567(9) 0.0365(6) Uani 1 1 d . . . . .
Zn2 Zn 0.18900(13) 0.77552(9) 0.19242(9) 0.0368(6) Uani 1 1 d . . . . .
O1 O 0.6211(12) 0.6374(9) 0.9224(9) 0.133(7) Uiso 1 1 d D . . . .
O2 O 0.6660(15) 0.5792(12) 0.8337(11) 0.174(9) Uiso 1 1 d D . . . .
O3 O 1.0704(13) 0.7552(9) 1.1392(10) 0.118(6) Uiso 1 1 d D . . . .
O4 O 1.0517(15) 0.6522(9) 1.1515(12) 0.164(8) Uiso 1 1 d D . . . .
O5 O 0.3192(9) 0.8382(6) 0.1943(7) 0.086(4) Uiso 1 1 d D . . . .
O6 O 0.2147(9) 0.7235(7) 0.1004(7) 0.091(4) Uiso 1 1 d D . . . .
O7 O 0.4575(12) 0.5716(8) -0.0654(9) 0.120 Uiso 1 1 d D . . . .
O8 O 0.4477(11) 0.6508(7) -0.1132(7) 0.090(4) Uiso 1 1 d D . . . .
N1 N 0.4971(6) 0.6402(5) 0.7557(4) 0.029(3) Uiso 1 1 d . . . . .
C14 C 0.5648(5) 0.6730(6) 0.7518(5) 0.064(5) Uiso 1 1 d G . . . .
H14 H 0.6198 0.6816 0.7892 0.077 Uiso 1 1 calc R . . . .
C15 C 0.5521(6) 0.6932(6) 0.6930(6) 0.055(5) Uiso 1 1 d G . . . .
H15 H 0.5983 0.7157 0.6903 0.066 Uiso 1 1 calc R . . . .
C16 C 0.4717(7) 0.6806(5) 0.6382(5) 0.038(4) Uiso 1 1 d G . . . .
C17 C 0.4040(6) 0.6478(6) 0.6421(5) 0.059(5) Uiso 1 1 d G . . . .
H17 H 0.3490 0.6391 0.6046 0.071 Uiso 1 1 calc R . . . .
C18 C 0.4167(5) 0.6275(5) 0.7009(6) 0.060(5) Uiso 1 1 d G . . . .
H18 H 0.3705 0.6051 0.7036 0.072 Uiso 1 1 calc R . . . .
N2 N 0.5233(9) 0.7406(6) 0.5730(6) 0.036(3) Uiso 1 1 d . . . . .
H2 H 0.5764 0.7564 0.6087 0.043 Uiso 1 1 calc R . . . .
N3 N 0.4953(9) 0.7530(6) 0.5094(6) 0.034(3) Uiso 1 1 d . . . . .
N4 N 0.2597(6) 0.7525(5) 0.2803(4) 0.037(3) Uiso 1 1 d . . . . .
C25 C 0.3456(6) 0.7919(5) 0.3256(6) 0.062(5) Uiso 1 1 d G . . . .
H25 H 0.3707 0.8259 0.3138 0.075 Uiso 1 1 calc R . . . .
C26 C 0.3948(5) 0.7815(6) 0.3881(6) 0.057(5) Uiso 1 1 d G . . . .
H26 H 0.4535 0.8084 0.4190 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3581(6) 0.7317(6) 0.4053(5) 0.040(4) Uiso 1 1 d G . . . .
C28 C 0.2723(6) 0.6923(5) 0.3600(6) 0.045(4) Uiso 1 1 d G . . . .
H28 H 0.2472 0.6582 0.3717 0.054 Uiso 1 1 calc R . . . .
C29 C 0.2231(5) 0.7027(5) 0.2975(5) 0.052(5) Uiso 1 1 d G . . . .
H29 H 0.1644 0.6758 0.2665 0.062 Uiso 1 1 calc R . . . .
N5 N 0.2128(6) 0.8917(3) 0.2751(4) 0.045(3) Uiso 1 1 d . . . . .
C43 C 0.2717(5) 0.9565(5) 0.2941(5) 0.030(4) Uiso 1 1 d G . . . .
H43 H 0.2993 0.9502 0.2622 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2903(6) 1.0305(4) 0.3596(5) 0.032(4) Uiso 1 1 d G . . . .
H44 H 0.3305 1.0748 0.3725 0.039 Uiso 1 1 calc R . . . .
C45 C 0.2499(6) 1.0398(4) 0.4062(4) 0.040(4) Uiso 1 1 d G . . . .
C46 C 0.1910(6) 0.9750(5) 0.3872(5) 0.035(4) Uiso 1 1 d G . . . .
H46 H 0.1634 0.9813 0.4190 0.042 Uiso 1 1 calc R . . . .
C47 C 0.1724(5) 0.9010(4) 0.3217(5) 0.042(4) Uiso 1 1 d G . . . .
H47 H 0.1322 0.8567 0.3087 0.050 Uiso 1 1 calc R . . . .
N6 N 0.2254(10) 1.1310(7) 0.5212(7) 0.051(4) Uiso 1 1 d . . . . .
H6 H 0.1815 1.0957 0.5089 0.061 Uiso 1 1 calc R . . . .
N7 N 0.2584(10) 1.2048(7) 0.5845(7) 0.051(4) Uiso 1 1 d . . . . .
N8 N 0.4546(6) 1.4846(3) 0.7543(4) 0.046(3) Uiso 1 1 d . . . . .
C54 C 0.4786(5) 1.4430(5) 0.6966(5) 0.036(4) Uiso 1 1 d G . . . .
H54 H 0.5259 1.4688 0.6975 0.044 Uiso 1 1 calc R . . . .
C55 C 0.4334(6) 1.3638(5) 0.6377(5) 0.037(4) Uiso 1 1 d G . . . .
H55 H 0.4498 1.3353 0.5983 0.045 Uiso 1 1 calc R . . . .
C56 C 0.3642(6) 1.3261(3) 0.6364(5) 0.041(4) Uiso 1 1 d G . . . .
C57 C 0.3402(6) 1.3676(5) 0.6940(6) 0.044(4) Uiso 1 1 d G . . . .
H57 H 0.2929 1.3419 0.6931 0.052 Uiso 1 1 calc R . . . .
C58 C 0.3854(6) 1.4469(5) 0.7530(5) 0.050(5) Uiso 1 1 d G . . . .
H58 H 0.3690 1.4753 0.7924 0.060 Uiso 1 1 calc R . . . .
C1 C 0.6776(10) 0.6174(8) 0.9077(9) 0.102(8) Uiso 1 1 d D . . . .
C2 C 0.7657(11) 0.6376(10) 0.9690(8) 0.071(6) Uiso 1 1 d D . . . .
C3 C 0.8315(8) 0.6654(10) 0.9596(11) 0.073(6) Uiso 1 1 d D . . . .
H3 H 0.8186 0.6728 0.9145 0.087 Uiso 1 1 calc R . . . .
C4 C 0.9147(10) 0.6830(10) 1.0120(8) 0.070(6) Uiso 1 1 d D . . . .
H4 H 0.9580 0.7002 1.0027 0.085 Uiso 1 1 calc R . . . .
C5 C 0.9309(9) 0.6740(9) 1.0788(9) 0.056(5) Uiso 1 1 d D . . . .
C6 C 0.8669(7) 0.6440(6) 1.0890(6) 0.037(4) Uiso 1 1 d D . . . .
C7 C 0.8851(7) 0.6285(7) 1.1517(6) 0.081(6) Uiso 1 1 d G . . . .
H7 H 0.9411 0.6370 1.1866 0.097 Uiso 1 1 calc R . . . .
C8 C 0.8214(10) 0.6006(7) 1.1633(7) 0.065(5) Uiso 1 1 d G . . . .
H8 H 0.8338 0.5900 1.2062 0.078 Uiso 1 1 calc R . . . .
C9 C 0.7395(9) 0.5882(8) 1.1123(9) 0.129(10) Uiso 1 1 d G . . . .
H9 H 0.6959 0.5691 1.1203 0.155 Uiso 1 1 calc R . . . .
C10 C 0.7212(6) 0.6037(8) 1.0496(8) 0.117(9) Uiso 1 1 d G . . . .
H10 H 0.6652 0.5952 1.0147 0.140 Uiso 1 1 calc R . . . .
C11 C 0.7849(8) 0.6316(7) 1.0380(6) 0.070(6) Uiso 1 1 d DG . . . .
C12 C 1.0219(10) 0.6943(11) 1.1253(12) 0.090(7) Uiso 1 1 d D . . . .
C19 C 0.4581(11) 0.6999(8) 0.5753(8) 0.032(4) Uiso 1 1 d . . . . .
C20 C 0.3838(12) 0.6893(8) 0.5103(8) 0.043(4) Uiso 1 1 d . . . . .
H20 H 0.3276 0.6645 0.4941 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4129(11) 0.7239(8) 0.4763(8) 0.034(4) Uiso 1 1 d . . . . .
C30 C 0.2840(9) 0.7725(8) 0.1259(8) 0.058(5) Uiso 1 1 d D . . . .
C31 C 0.3229(7) 0.7418(6) 0.0701(6) 0.047(4) Uiso 1 1 d D . . . .
C32 C 0.2845(7) 0.6638(6) 0.0050(7) 0.087(7) Uiso 1 1 d G . . . .
H32 H 0.2332 0.6327 -0.0066 0.105 Uiso 1 1 calc R . . . .
C33 C 0.3213(7) 0.6315(5) -0.0432(6) 0.114(9) Uiso 1 1 d DG . . . .
H33 H 0.2951 0.5782 -0.0877 0.136 Uiso 1 1 calc R . . . .
C34 C 0.3964(7) 0.6771(6) -0.0263(6) 0.099(7) Uiso 1 1 d DG . . . .
C35 C 0.4347(7) 0.7551(5) 0.0388(7) 0.057(5) Uiso 1 1 d DG . . . .
C40 C 0.3980(7) 0.7874(5) 0.0870(5) 0.051(5) Uiso 1 1 d DG . . . .
C36 C 0.5098(15) 0.7958(11) 0.0539(11) 0.073(6) Uiso 1 1 d . . . . .
H36 H 0.5321 0.7692 0.0197 0.087 Uiso 1 1 calc R . . . .
C37 C 0.553(2) 0.8700(14) 0.1134(14) 0.104(8) Uiso 1 1 d . . . . .
H37 H 0.6069 0.8977 0.1267 0.124 Uiso 1 1 calc R . . . .
C38 C 0.507(2) 0.9056(17) 0.1576(15) 0.112(9) Uiso 1 1 d . . . . .
H38 H 0.5277 0.9609 0.1932 0.135 Uiso 1 1 calc R . . . .
C39 C 0.4466(17) 0.8689(12) 0.1508(12) 0.080(6) Uiso 1 1 d . . . . .
H39 H 0.4290 0.8948 0.1900 0.096 Uiso 1 1 calc R . . . .
C41 C 0.4479(11) 0.6343(8) -0.0606(9) 0.111(9) Uiso 1 1 d D . . . .
C48 C 0.2690(12) 1.1156(9) 0.4755(9) 0.047(4) Uiso 1 1 d . . . . .
C49 C 0.3255(11) 1.1832(8) 0.5120(8) 0.036(4) Uiso 1 1 d . . . . .
H49 H 0.3663 1.1938 0.4971 0.043 Uiso 1 1 calc R . . . .
C50 C 0.3165(10) 1.2392(8) 0.5781(8) 0.031(4) Uiso 1 1 d . . . . .
Zn1A Zn 0.70457(13) 0.92924(10) 0.82399(9) 0.0423(6) Uani 1 1 d . . . . .
Zn2A Zn 0.03518(14) 0.75875(10) 0.46849(10) 0.0443(6) Uani 1 1 d . . . . .
O1A O 0.6856(7) 0.7981(6) 0.6913(6) 0.069(4) Uiso 1 1 d D . . . .
O2A O 0.7905(7) 0.9105(5) 0.7921(6) 0.059(3) Uiso 1 1 d D . . . .
O3A O 0.9489(10) 0.7319(7) 0.5070(9) 0.120 Uiso 1 1 d D . . . .
O5A O 0.6080(7) 0.9224(8) 0.7318(7) 0.089(4) Uiso 1 1 d D . . . .
O6A O 0.5627(12) 0.9266(12) 0.8187(7) 0.156(8) Uiso 1 1 d D . . . .
O7A O 0.1689(9) 0.8073(7) 0.4482(6) 0.072(4) Uiso 1 1 d D . . . .
O8A O 0.1598(10) 0.8048(8) 0.5517(7) 0.091(4) Uiso 1 1 d D . . . .
N1A N 0.7205(8) 0.8820(6) 0.8987(5) 0.057(4) Uiso 1 1 d . . . . .
C14A C 0.7987(7) 0.8814(7) 0.9419(7) 0.084(6) Uiso 1 1 d G . . . .
H14A H 0.8421 0.8946 0.9310 0.101 Uiso 1 1 calc R . . . .
C15A C 0.8135(7) 0.8615(7) 1.0012(7) 0.085(7) Uiso 1 1 d G . . . .
H15A H 0.8669 0.8611 1.0308 0.102 Uiso 1 1 calc R . . . .
C16A C 0.7499(9) 0.8422(6) 1.0171(6) 0.048(4) Uiso 1 1 d G . . . .
C17A C 0.6717(8) 0.8428(7) 0.9739(7) 0.071(6) Uiso 1 1 d G . . . .
H17A H 0.6283 0.8296 0.9848 0.086 Uiso 1 1 calc R . . . .
C18A C 0.6570(7) 0.8626(6) 0.9146(6) 0.071(6) Uiso 1 1 d G . . . .
H18A H 0.6035 0.8630 0.8850 0.085 Uiso 1 1 calc R . . . .
N2A N 0.7431(11) 0.8045(8) 1.1671(8) 0.063(4) Uiso 1 1 d . . . . .
N3A N 0.7051(11) 0.8095(8) 1.0976(8) 0.061(4) Uiso 1 1 d . . . . .
H3A H 0.6519 0.8001 1.0678 0.073 Uiso 1 1 calc R . . . .
N4A N 0.9723(6) 0.7946(5) 1.3913(4) 0.045(3) Uiso 1 1 d . . . . .
C25A C 1.0084(5) 0.8170(5) 1.3525(5) 0.048(4) Uiso 1 1 d G . . . .
H25A H 1.0659 0.8258 1.3696 0.058 Uiso 1 1 calc R . . . .
C26A C 0.9603(6) 0.8264(5) 1.2887(5) 0.034(4) Uiso 1 1 d G . . . .
H26A H 0.9850 0.8416 1.2622 0.041 Uiso 1 1 calc R . . . .
C27A C 0.8762(6) 0.8135(5) 1.2637(5) 0.046(4) Uiso 1 1 d G . . . .
C28A C 0.8401(5) 0.7912(5) 1.3025(5) 0.050(4) Uiso 1 1 d G . . . .
H28A H 0.7826 0.7823 1.2854 0.060 Uiso 1 1 calc R . . . .
C29A C 0.8881(6) 0.7817(5) 1.3663(5) 0.036(4) Uiso 1 1 d G . . . .
H29A H 0.8635 0.7665 1.3928 0.043 Uiso 1 1 calc R . . . .
N5A N 0.0131(7) 0.6443(4) 0.3821(5) 0.041(3) Uiso 1 1 d . . . . .
C43A C 0.0558(7) 0.6314(5) 0.3374(6) 0.074(6) Uiso 1 1 d G . . . .
H43A H 0.0980 0.6741 0.3503 0.089 Uiso 1 1 calc R . . . .
C44A C 0.0366(7) 0.5560(6) 0.2739(6) 0.061(5) Uiso 1 1 d G . . . .
H44A H 0.0658 0.5472 0.2433 0.073 Uiso 1 1 calc R . . . .
C45A C -0.0252(8) 0.4935(4) 0.2550(5) 0.044(4) Uiso 1 1 d G . . . .
C46A C -0.0679(7) 0.5064(5) 0.2997(7) 0.091(7) Uiso 1 1 d G . . . .
H46A H -0.1102 0.4636 0.2868 0.109 Uiso 1 1 calc R . . . .
C47A C -0.0488(7) 0.5818(6) 0.3633(6) 0.066(5) Uiso 1 1 d G . . . .
H47A H -0.0780 0.5906 0.3938 0.079 Uiso 1 1 calc R . . . .
N6A N -0.0311(10) 0.3238(7) 0.0858(7) 0.051(4) Uiso 1 1 d . . . . .
N7A N 0.0036(10) 0.4016(8) 0.1482(7) 0.053(4) Uiso 1 1 d . . . . .
H7A H 0.0492 0.4368 0.1631 0.064 Uiso 1 1 calc R . . . .
N8A N -0.2362(7) 0.0468(4) -0.0894(5) 0.052(4) Uiso 1 1 d . . . . .
C54A C -0.1677(7) 0.0845(6) -0.0890(6) 0.064(5) Uiso 1 1 d G . . . .
H54A H -0.1513 0.0558 -0.1283 0.077 Uiso 1 1 calc R . . . .
C55A C -0.1232(7) 0.1640(6) -0.0311(7) 0.070(6) Uiso 1 1 d G . . . .
H55A H -0.0763 0.1897 -0.0309 0.084 Uiso 1 1 calc R . . . .
C56A C -0.1471(7) 0.2060(4) 0.0263(5) 0.045(4) Uiso 1 1 d G . . . .
C57A C -0.2157(8) 0.1684(6) 0.0260(6) 0.056(5) Uiso 1 1 d G . . . .
H57A H -0.2320 0.1970 0.0653 0.067 Uiso 1 1 calc R . . . .
C58A C -0.2602(7) 0.0888(6) -0.0319(7) 0.073(6) Uiso 1 1 d G . . . .
H58A H -0.3070 0.0631 -0.0321 0.088 Uiso 1 1 calc R . . . .
C1A C 0.7606(8) 0.8434(7) 0.7252(7) 0.056(5) Uiso 1 1 d D . . . .
C2A C 0.8112(9) 0.8211(5) 0.6822(6) 0.043(4) Uiso 1 1 d D . . . .
C3A C 0.8731(8) 0.8851(7) 0.7043(8) 0.085(7) Uiso 1 1 d D . . . .
H3AA H 0.8854 0.9359 0.7486 0.102 Uiso 1 1 calc R . . . .
C4A C 0.9169(9) 0.8743(7) 0.6612(8) 0.113(9) Uiso 1 1 d D . . . .
H4A H 0.9540 0.9185 0.6706 0.136 Uiso 1 1 calc R . . . .
C5A C 0.9068(8) 0.7994(6) 0.6041(8) 0.125(10) Uiso 1 1 d D . . . .
C8A C 0.7275(7) 0.6843(6) 0.5916(7) 0.100 Uiso 1 1 d D . . . .
H8A H 0.6961 0.6914 0.6199 0.120 Uiso 1 1 calc R . . . .
C7A C 0.7898(7) 0.7485(5) 0.6136(6) 0.079(6) Uiso 1 1 d DG . . . .
C6A C 0.8358(7) 0.7382(5) 0.5722(6) 0.056(5) Uiso 1 1 d DG . . . .
C11A C 0.8194(8) 0.6637(6) 0.5088(6) 0.100 Uiso 1 1 d DG . . . .
H11A H 0.8509 0.6567 0.4805 0.120 Uiso 1 1 calc R . . . .
C10A C 0.7572(8) 0.5996(5) 0.4868(7) 0.100 Uiso 1 1 d DG . . . .
H10A H 0.7460 0.5487 0.4434 0.120 Uiso 1 1 calc R . . . .
C9A C 0.7112(8) 0.6099(5) 0.5282(8) 0.100 Uiso 1 1 d G . . . .
H9A H 0.6687 0.5660 0.5131 0.120 Uiso 1 1 calc R . . . .
C12A C 0.9569(10) 0.7996(7) 0.5589(9) 0.150(12) Uiso 1 1 d D . . . .
C19A C 0.7676(11) 0.8316(8) 1.0864(8) 0.033(4) Uiso 1 1 d . . . . .
C20A C 0.8437(11) 0.8354(7) 1.1427(7) 0.035(4) Uiso 1 1 d . . . . .
H20A H 0.8971 0.8467 1.1465 0.042 Uiso 1 1 calc R . . . .
C21A C 0.8193(12) 0.8178(9) 1.1911(9) 0.047(4) Uiso 1 1 d . . . . .
C30A C 0.5486(9) 0.9119(10) 0.7471(7) 0.064(5) Uiso 1 1 d D . . . .
C31A C 0.4620(6) 0.8966(7) 0.6855(6) 0.059(5) Uiso 1 1 d D . . . .
C32A C 0.4042(8) 0.8540(7) 0.6932(6) 0.072(6) Uiso 1 1 d G . . . .
H32A H 0.4228 0.8403 0.7337 0.086 Uiso 1 1 calc R . . . .
C33A C 0.3193(7) 0.8313(7) 0.6415(7) 0.098(8) Uiso 1 1 d G . . . .
H33A H 0.2798 0.8021 0.6468 0.118 Uiso 1 1 calc R . . . .
C34A C 0.2922(6) 0.8512(6) 0.5822(6) 0.032(4) Uiso 1 1 d G . . . .
C35A C 0.3500(8) 0.8939(6) 0.5745(6) 0.058(5) Uiso 1 1 d G . . . .
C36A C 0.4349(7) 0.9166(7) 0.6261(7) 0.072(6) Uiso 1 1 d G . . . .
C37A C 0.4902(18) 0.9671(12) 0.6254(13) 0.088(7) Uiso 1 1 d . . . . .
H37A H 0.5462 0.9907 0.6695 0.106 Uiso 1 1 calc R . . . .
C38A C 0.4727(19) 0.9863(13) 0.5681(14) 0.101(8) Uiso 1 1 d . . . . .
H38A H 0.5160 1.0124 0.5643 0.121 Uiso 1 1 calc R . . . .
C39A C 0.3916(19) 0.9674(13) 0.5157(14) 0.099(8) Uiso 1 1 d . . . . .
H39A H 0.3767 0.9851 0.4785 0.119 Uiso 1 1 calc R . . . .
C40A C 0.3295(15) 0.9213(10) 0.5172(11) 0.068(6) Uiso 1 1 d . . . . .
H40A H 0.2725 0.9076 0.4798 0.082 Uiso 1 1 calc R . . . .
C41A C 0.2034(8) 0.8251(10) 0.5237(7) 0.075(6) Uiso 1 1 d D . . . .
C48A C -0.0481(13) 0.4129(9) 0.1826(9) 0.051(4) Uiso 1 1 d . . . . .
C51A C -0.0944(12) 0.2904(9) 0.0873(9) 0.047(4) Uiso 1 1 d . . . . .
C52A C -0.1113(12) 0.3420(9) 0.1520(9) 0.048(4) Uiso 1 1 d . . . . .
H52A H -0.1510 0.3319 0.1683 0.058 Uiso 1 1 calc R . . . .
O4A O 0.9999(11) 0.8606(7) 0.5675(8) 0.120 Uiso 1 1 d D . . A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0323(14) 0.0381(10) 0.0310(10) 0.0163(8) 0.0120(9) 0.0086(9)
Zn2 0.0344(14) 0.0388(10) 0.0282(9) 0.0152(8) 0.0120(8) 0.0079(9)
Zn1A 0.0390(15) 0.0481(11) 0.0331(10) 0.0201(9) 0.0142(9) 0.0140(10)
Zn2A 0.0446(16) 0.0487(11) 0.0373(10) 0.0202(9) 0.0211(10) 0.0173(10)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.842(18) . ?
Zn1 O8 2.019(15) 1_556 ?
Zn1 N1 2.050(6) . ?
Zn1 N8 2.030(6) 1_545 ?
Zn2 O3 1.93(2) 1_454 ?
Zn2 O6 1.995(14) . ?
Zn2 N4 2.077(6) . ?
Zn2 N5 2.074(6) . ?
Zn2 C30 2.598(13) . ?
O1 C1 1.265(5) . ?
O2 C1 1.278(5) . ?
O3 Zn2 1.93(2) 1_656 ?
O3 C12 1.277(5) . ?
O4 C12 1.278(5) . ?
O5 C30 1.271(5) . ?
O6 C30 1.270(5) . ?
O7 C41 1.276(5) . ?
O8 Zn1 2.019(15) 1_554 ?
O8 C41 1.264(5) . ?
N1 C14 1.3900 . ?
N1 C18 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C19 1.454(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
N2 H2 0.8800 . ?
N2 N3 1.362(14) . ?
N2 C19 1.40(2) . ?
N3 C21 1.33(2) . ?
N4 C25 1.3900 . ?
N4 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C21 1.520(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.441(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
N6 H6 0.8800 . ?
N6 N7 1.327(16) . ?
N6 C48 1.42(2) . ?
N7 C50 1.29(2) . ?
N8 Zn1 2.030(6) 1_565 ?
N8 C54 1.3900 . ?
N8 C58 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C50 1.506(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C1 C2 1.50(2) . ?
C2 C3 1.393(5) . ?
C2 C11 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.393(5) . ?
C5 C12 1.48(2) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C19 C20 1.42(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(2) . ?
C30 C31 1.529(15) . ?
C31 C32 1.3900 . ?
C31 C40 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C41 1.535(5) . ?
C35 C40 1.3900 . ?
C35 C36 1.37(3) . ?
C40 C39 1.44(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.32(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.50(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.19(4) . ?
C39 H39 0.9500 . ?
C48 C49 1.29(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.43(2) . ?
Zn1A O2A 1.960(14) . ?
Zn1A O5A 1.988(12) . ?
Zn1A N1A 2.098(8) . ?
Zn1A N8A 2.047(7) 1_666 ?
Zn2A O3A 2.143(15) 1_455 ?
Zn2A O8A 2.043(15) . ?
Zn2A N4A 2.063(6) 1_454 ?
Zn2A N5A 2.076(7) . ?
O1A C1A 1.278(5) . ?
O2A C1A 1.279(5) . ?
O3A Zn2A 2.143(15) 1_655 ?
O3A C12A 1.264(5) . ?
O5A C30A 1.272(5) . ?
O6A C30A 1.274(5) . ?
O7A C41A 1.282(5) . ?
O8A C41A 1.277(5) . ?
N1A C14A 1.3900 . ?
N1A C18A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A C19A 1.456(15) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
N2A N3A 1.391(17) . ?
N2A C21A 1.25(2) . ?
N3A H3A 0.8800 . ?
N3A C19A 1.32(2) . ?
N4A Zn2A 2.063(6) 1_656 ?
N4A C25A 1.3900 . ?
N4A C29A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A C21A 1.517(17) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
N5A C43A 1.3900 . ?
N5A C47A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A C48A 1.508(16) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
N6A N7A 1.375(17) . ?
N6A C51A 1.29(2) . ?
N7A H7A 0.8800 . ?
N7A C48A 1.38(2) . ?
N8A Zn1A 2.047(7) 1_444 ?
N8A C54A 1.3900 . ?
N8A C58A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A C51A 1.490(17) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9500 . ?
C1A C2A 1.501(17) . ?
C2A C3A 1.384(5) . ?
C2A C7A 1.385(5) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.383(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.387(5) . ?
C5A C6A 1.384(5) . ?
C5A C12A 1.542(5) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.3900 . ?
C8A C9A 1.3900 . ?
C7A C6A 1.3900 . ?
C6A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C12A O4A 1.285(5) . ?
C19A C20A 1.41(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.39(2) . ?
C30A C31A 1.504(16) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A C41A 1.465(15) . ?
C35A C36A 1.3900 . ?
C35A C40A 1.463(19) . ?
C36A C37A 1.36(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.34(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.35(3) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.40(3) . ?
C40A H40A 0.9500 . ?
C48A C52A 1.43(2) . ?
C51A C52A 1.46(2) . ?
C52A H52A 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 106.3(6) . 1_556 ?
O1 Zn1 N1 119.2(6) . . ?
O1 Zn1 N8 118.8(6) . 1_545 ?
O8 Zn1 N1 98.9(4) 1_556 . ?
O8 Zn1 N8 111.1(5) 1_556 1_545 ?
N8 Zn1 N1 100.9(3) 1_545 . ?
O3 Zn2 O6 105.7(6) 1_454 . ?
O3 Zn2 N4 130.0(6) 1_454 . ?
O3 Zn2 N5 90.9(5) 1_454 . ?
O3 Zn2 C30 126.0(6) 1_454 . ?
O6 Zn2 N4 104.3(5) . . ?
O6 Zn2 N5 133.1(4) . . ?
O6 Zn2 C30 28.4(2) . . ?
N4 Zn2 C30 98.2(5) . . ?
N5 Zn2 N4 96.8(3) . . ?
N5 Zn2 C30 108.0(4) . . ?
C1 O1 Zn1 119.7(10) . . ?
C12 O3 Zn2 117.5(10) . 1_656 ?
C30 O6 Zn2 103.2(7) . . ?
C41 O8 Zn1 111.5(8) . 1_554 ?
C14 N1 Zn1 119.7(6) . . ?
C14 N1 C18 120.0 . . ?
C18 N1 Zn1 120.1(6) . . ?
N1 C14 H14 120.0 . . ?
C15 C14 N1 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C19 120.1(10) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C19 119.9(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
N1 C18 H18 120.0 . . ?
C17 C18 N1 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 N2 H2 123.8 . . ?
N3 N2 C19 112.5(13) . . ?
C19 N2 H2 123.8 . . ?
C21 N3 N2 102.5(13) . . ?
C25 N4 Zn2 118.1(5) . . ?
C25 N4 C29 120.0 . . ?
C29 N4 Zn2 121.8(5) . . ?
N4 C25 H25 120.0 . . ?
N4 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C21 118.9(9) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C21 121.0(9) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C29 H29 120.0 . . ?
C28 C29 N4 120.0 . . ?
C28 C29 H29 120.0 . . ?
C43 N5 Zn2 125.9(5) . . ?
C43 N5 C47 120.0 . . ?
C47 N5 Zn2 113.4(5) . . ?
N5 C43 H43 120.0 . . ?
N5 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C48 121.3(10) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C48 118.7(10) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
N5 C47 H47 120.0 . . ?
C46 C47 N5 120.0 . . ?
C46 C47 H47 120.0 . . ?
N7 N6 H6 123.9 . . ?
N7 N6 C48 112.2(15) . . ?
C48 N6 H6 123.9 . . ?
C50 N7 N6 105.6(14) . . ?
C54 N8 Zn1 120.3(5) . 1_565 ?
C54 N8 C58 120.0 . . ?
C58 N8 Zn1 119.6(5) . 1_565 ?
N8 C54 H54 120.0 . . ?
C55 C54 N8 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C50 122.4(9) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 C50 117.5(9) . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
N8 C58 H58 120.0 . . ?
C57 C58 N8 120.0 . . ?
C57 C58 H58 120.0 . . ?
O1 C1 O2 121.7(7) . . ?
O1 C1 C2 127.8(13) . . ?
O2 C1 C2 110.4(13) . . ?
C3 C2 C1 120.3(8) . . ?
C11 C2 C1 121.7(9) . . ?
C11 C2 C3 117.9(17) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.1(18) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 122.0 . . ?
C3 C4 C5 116.0(17) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 C6 121.7(14) . . ?
C4 C5 C12 107.4(12) . . ?
C6 C5 C12 130.6(13) . . ?
C7 C6 C5 120.0(11) . . ?
C7 C6 C11 120.0 . . ?
C11 C6 C5 120.0(10) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C2 C11 C6 119.6(12) . . ?
C2 C11 C10 119.9(12) . . ?
C10 C11 C6 120.0 . . ?
O3 C12 O4 120.5(7) . . ?
O3 C12 C5 118.5(15) . . ?
O4 C12 C5 121.0(15) . . ?
N2 C19 C16 123.1(13) . . ?
N2 C19 C20 105.4(12) . . ?
C20 C19 C16 131.4(16) . . ?
C19 C20 H20 128.5 . . ?
C21 C20 C19 103.0(16) . . ?
C21 C20 H20 128.5 . . ?
N3 C21 C27 118.5(13) . . ?
N3 C21 C20 116.6(13) . . ?
C20 C21 C27 124.9(15) . . ?
O5 C30 Zn2 73.9(6) . . ?
O5 C30 C31 124.1(11) . . ?
O6 C30 Zn2 48.4(6) . . ?
O6 C30 O5 122.3(7) . . ?
O6 C30 C31 113.4(11) . . ?
C31 C30 Zn2 161.0(9) . . ?
C32 C31 C30 117.9(8) . . ?
C32 C31 C40 120.0 . . ?
C40 C31 C30 121.9(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C41 117.5(7) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C41 119.6(7) . . ?
C34 C35 C40 120.0 . . ?
C36 C35 C34 117.0(11) . . ?
C36 C35 C40 122.9(11) . . ?
C31 C40 C39 128.2(13) . . ?
C35 C40 C31 120.0 . . ?
C35 C40 C39 111.8(13) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 124(2) . . ?
C37 C36 H36 118.2 . . ?
C36 C37 H37 123.9 . . ?
C36 C37 C38 112(3) . . ?
C38 C37 H37 123.9 . . ?
C37 C38 H38 118.0 . . ?
C39 C38 C37 124(3) . . ?
C39 C38 H38 118.0 . . ?
C40 C39 H39 117.9 . . ?
C38 C39 C40 124(3) . . ?
C38 C39 H39 117.9 . . ?
O7 C41 C34 127.1(10) . . ?
O8 C41 O7 121.8(7) . . ?
O8 C41 C34 105.0(11) . . ?
N6 C48 C45 124.6(15) . . ?
C49 C48 C45 132.1(18) . . ?
C49 C48 N6 103.3(14) . . ?
C48 C49 H49 125.6 . . ?
C48 C49 C50 108.9(17) . . ?
C50 C49 H49 125.6 . . ?
N7 C50 C56 120.8(13) . . ?
N7 C50 C49 109.7(13) . . ?
C49 C50 C56 129.5(15) . . ?
O2A Zn1A O5A 109.1(5) . . ?
O2A Zn1A N1A 101.6(5) . . ?
O2A Zn1A N8A 98.4(4) . 1_666 ?
O5A Zn1A N1A 135.7(6) . . ?
O5A Zn1A N8A 104.2(5) . 1_666 ?
N8A Zn1A N1A 102.1(4) 1_666 . ?
O8A Zn2A O3A 118.1(5) . 1_455 ?
O8A Zn2A N4A 127.3(5) . 1_454 ?
O8A Zn2A N5A 105.2(5) . . ?
N4A Zn2A O3A 102.7(5) 1_454 1_455 ?
N4A Zn2A N5A 100.9(3) 1_454 . ?
N5A Zn2A O3A 97.2(5) . 1_455 ?
C1A O2A Zn1A 110.1(6) . . ?
C12A O3A Zn2A 101.3(7) . 1_655 ?
C30A O5A Zn1A 103.7(8) . . ?
C41A O8A Zn2A 111.4(7) . . ?
C14A N1A Zn1A 119.4(7) . . ?
C14A N1A C18A 120.0 . . ?
C18A N1A Zn1A 119.9(7) . . ?
N1A C14A H14A 120.0 . . ?
C15A C14A N1A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C19A 120.3(11) . . ?
C17A C16A C19A 119.2(11) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
N1A C18A H18A 120.0 . . ?
C17A C18A N1A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C21A N2A N3A 110.8(18) . . ?
N2A N3A H3A 128.0 . . ?
C19A N3A N2A 103.9(16) . . ?
C19A N3A H3A 128.0 . . ?
C25A N4A Zn2A 120.3(5) . 1_656 ?
C25A N4A C29A 120.0 . . ?
C29A N4A Zn2A 118.5(5) . 1_656 ?
N4A C25A H25A 120.0 . . ?
N4A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C21A 122.5(10) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A C21A 117.4(10) . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
N4A C29A H29A 120.0 . . ?
C28A C29A N4A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C43A N5A Zn2A 118.7(6) . . ?
C43A N5A C47A 120.0 . . ?
C47A N5A Zn2A 121.0(6) . . ?
N5A C43A H43A 120.0 . . ?
C44A C43A N5A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A C48A 118.9(11) . . ?
C46A C45A C48A 121.0(11) . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
N5A C47A H47A 120.0 . . ?
C46A C47A N5A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C51A N6A N7A 108.7(15) . . ?
N6A N7A H7A 127.3 . . ?
N6A N7A C48A 105.4(15) . . ?
C48A N7A H7A 127.3 . . ?
C54A N8A Zn1A 116.4(6) . 1_444 ?
C54A N8A C58A 120.0 . . ?
C58A N8A Zn1A 123.6(6) . 1_444 ?
N8A C54A H54A 120.0 . . ?
C55A C54A N8A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A C51A 116.2(11) . . ?
C57A C56A C51A 123.8(11) . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
N8A C58A H58A 120.0 . . ?
C57A C58A N8A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
O1A C1A O2A 120.5(7) . . ?
O1A C1A C2A 119.7(10) . . ?
O2A C1A C2A 119.5(10) . . ?
C3A C2A C1A 112.9(8) . . ?
C3A C2A C7A 119.7(9) . . ?
C7A C2A C1A 125.8(9) . . ?
C2A C3A H3AA 120.4 . . ?
C4A C3A C2A 119.2(9) . . ?
C4A C3A H3AA 120.4 . . ?
C3A C4A H4A 119.8 . . ?
C3A C4A C5A 120.3(8) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A C12A 112.5(8) . . ?
C6A C5A C4A 118.2(7) . . ?
C6A C5A C12A 124.5(8) . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C2A C7A C8A 119.5(5) . . ?
C2A C7A C6A 120.2(5) . . ?
C6A C7A C8A 120.0 . . ?
C5A C6A C7A 119.3(4) . . ?
C5A C6A C11A 119.7(4) . . ?
C7A C6A C11A 120.0 . . ?
C6A C11A H11A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
O3A C12A C5A 113.5(9) . . ?
O3A C12A O4A 120.7(7) . . ?
O4A C12A C5A 125.7(9) . . ?
N3A C19A C16A 118.8(14) . . ?
N3A C19A C20A 112.0(13) . . ?
C20A C19A C16A 128.9(16) . . ?
C19A C20A H20A 129.5 . . ?
C21A C20A C19A 100.9(16) . . ?
C21A C20A H20A 129.5 . . ?
N2A C21A C27A 122.7(17) . . ?
N2A C21A C20A 112.1(15) . . ?
C20A C21A C27A 125.2(17) . . ?
O5A C30A O6A 121.2(7) . . ?
O5A C30A C31A 119.2(5) . . ?
O6A C30A C31A 118.7(5) . . ?
C32A C31A C30A 109.1(8) . . ?
C32A C31A C36A 120.0 . . ?
C36A C31A C30A 130.9(8) . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C41A 121.8(10) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A C41A 118.2(9) . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A C40A 125.2(12) . . ?
C36A C35A C40A 114.7(12) . . ?
C35A C36A C31A 120.0 . . ?
C37A C36A C31A 120.3(13) . . ?
C37A C36A C35A 119.1(14) . . ?
C36A C37A H37A 117.1 . . ?
C38A C37A C36A 126(2) . . ?
C38A C37A H37A 117.1 . . ?
C37A C38A H38A 121.0 . . ?
C37A C38A C39A 118(3) . . ?
C39A C38A H38A 121.0 . . ?
C38A C39A H39A 120.4 . . ?
C38A C39A C40A 119(2) . . ?
C40A C39A H39A 120.4 . . ?
C35A C40A H40A 119.1 . . ?
C39A C40A C35A 122(2) . . ?
C39A C40A H40A 119.1 . . ?
O7A C41A C34A 128.9(12) . . ?
O8A C41A O7A 120.2(7) . . ?
O8A C41A C34A 109.3(11) . . ?
N7A C48A C45A 118.2(16) . . ?
N7A C48A C52A 113.9(14) . . ?
C52A C48A C45A 127.3(17) . . ?
N6A C51A C56A 122.3(16) . . ?
N6A C51A C52A 115.2(14) . . ?
C52A C51A C56A 122.5(17) . . ?
C48A C52A C51A 96.4(17) . . ?
C48A C52A H52A 131.8 . . ?
C51A C52A H52A 131.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 7.1(15) . . . . ?
Zn1 O1 C1 C2 -177.7(10) . . . . ?
Zn1 O8 C41 O7 -27(2) 1_554 . . . ?
Zn1 O8 C41 C34 178.6(8) 1_554 . . . ?
Zn1 N1 C14 C15 174.7(5) . . . . ?
Zn1 N1 C18 C17 -174.7(5) . . . . ?
Zn1 N8 C54 C55 -175.9(6) 1_565 . . . ?
Zn1 N8 C58 C57 176.0(6) 1_565 . . . ?
Zn2 O3 C12 O4 5(3) 1_656 . . . ?
Zn2 O3 C12 C5 -175.1(12) 1_656 . . . ?
Zn2 O6 C30 O5 -2(2) . . . . ?
Zn2 O6 C30 C31 173.1(10) . . . . ?
Zn2 N4 C25 C26 176.5(6) . . . . ?
Zn2 N4 C29 C28 -176.4(6) . . . . ?
Zn2 N5 C43 C44 -170.3(6) . . . . ?
Zn2 N5 C47 C46 171.4(5) . . . . ?
Zn2 C30 C31 C32 9(4) . . . . ?
Zn2 C30 C31 C40 -165(3) . . . . ?
O1 C1 C2 C3 -132.0(16) . . . . ?
O1 C1 C2 C11 46(2) . . . . ?
O2 C1 C2 C3 44(2) . . . . ?
O2 C1 C2 C11 -138.3(16) . . . . ?
O5 C30 C31 C32 168.8(13) . . . . ?
O5 C30 C31 C40 -6(2) . . . . ?
O6 C30 C31 C32 -6.6(18) . . . . ?
O6 C30 C31 C40 178.8(12) . . . . ?
O8 Zn1 O1 C1 -178.0(10) 1_556 . . . ?
N1 Zn1 O1 C1 -67.7(12) . . . . ?
N1 C14 C15 C16 0.0 . . . . ?
C14 N1 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C19 -178.5(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C19 N2 -8.6(16) . . . . ?
C15 C16 C19 C20 176.3(12) . . . . ?
C16 C17 C18 N1 0.0 . . . . ?
C16 C19 C20 C21 176.4(13) . . . . ?
C17 C16 C19 N2 173.0(10) . . . . ?
C17 C16 C19 C20 -2.2(18) . . . . ?
C18 N1 C14 C15 0.0 . . . . ?
N2 N3 C21 C27 176.1(10) . . . . ?
N2 N3 C21 C20 -3.3(16) . . . . ?
N2 C19 C20 C21 0.6(15) . . . . ?
N3 N2 C19 C16 -178.9(10) . . . . ?
N3 N2 C19 C20 -2.7(15) . . . . ?
N4 C25 C26 C27 0.0 . . . . ?
C25 N4 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C21 -177.5(10) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C21 N3 -12.4(16) . . . . ?
C26 C27 C21 C20 166.9(11) . . . . ?
C27 C28 C29 N4 0.0 . . . . ?
C28 C27 C21 N3 170.1(10) . . . . ?
C28 C27 C21 C20 -10.6(17) . . . . ?
C29 N4 C25 C26 0.0 . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 N5 C47 C46 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C48 178.7(10) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C48 N6 173.9(11) . . . . ?
C44 C45 C48 C49 -7(2) . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C45 C48 C49 C50 179.9(14) . . . . ?
C46 C45 C48 N6 -7.4(18) . . . . ?
C46 C45 C48 C49 172.2(15) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
N6 N7 C50 C56 175.6(11) . . . . ?
N6 N7 C50 C49 -5.2(17) . . . . ?
N6 C48 C49 C50 -0.5(17) . . . . ?
N7 N6 C48 C45 176.8(12) . . . . ?
N7 N6 C48 C49 -2.8(17) . . . . ?
N8 Zn1 O1 C1 55.9(12) 1_545 . . . ?
N8 C54 C55 C56 0.0 . . . . ?
C54 N8 C58 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C50 -175.5(9) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C50 N7 172.4(12) . . . . ?
C55 C56 C50 C49 -6.6(18) . . . . ?
C56 C57 C58 N8 0.0 . . . . ?
C57 C56 C50 N7 -3.2(17) . . . . ?
C57 C56 C50 C49 177.8(11) . . . . ?
C58 N8 C54 C55 0.0 . . . . ?
C1 C2 C3 C4 -177.7(16) . . . . ?
C1 C2 C11 C6 174.0(12) . . . . ?
C1 C2 C11 C10 2(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C2 C11 C6 -8(2) . . . . ?
C3 C2 C11 C10 -179.6(13) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C3 C4 C5 C12 179.1(16) . . . . ?
C4 C5 C6 C7 173.5(13) . . . . ?
C4 C5 C6 C11 -8(2) . . . . ?
C4 C5 C12 O3 44(3) . . . . ?
C4 C5 C12 O4 -136(2) . . . . ?
C5 C6 C7 C8 178.3(13) . . . . ?
C5 C6 C11 C2 10.0(15) . . . . ?
C5 C6 C11 C10 -178.3(13) . . . . ?
C6 C5 C12 O3 -141.7(19) . . . . ?
C6 C5 C12 O4 38(3) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C6 C11 C2 -171.8(13) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C2 171.8(13) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C11 C2 C3 C4 4(3) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C12 C5 C6 C7 0(2) . . . . ?
C12 C5 C6 C11 178.2(16) . . . . ?
C19 C16 C17 C18 178.5(9) . . . . ?
C19 N2 N3 C21 3.6(14) . . . . ?
C19 C20 C21 N3 1.7(17) . . . . ?
C19 C20 C21 C27 -177.6(11) . . . . ?
C21 C27 C28 C29 177.4(10) . . . . ?
C30 C31 C32 C33 -174.7(11) . . . . ?
C30 C31 C40 C35 174.5(12) . . . . ?
C30 C31 C40 C39 -6.1(17) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C40 C39 C38 -174(2) . . . . ?
C32 C31 C40 C35 0.0 . . . . ?
C32 C31 C40 C39 179.4(14) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C41 160.5(10) . . . . ?
C33 C34 C35 C40 0.0 . . . . ?
C33 C34 C35 C36 177.7(14) . . . . ?
C33 C34 C41 O7 -38(2) . . . . ?
C33 C34 C41 O8 114.3(12) . . . . ?
C34 C35 C40 C31 0.0 . . . . ?
C34 C35 C40 C39 -179.5(12) . . . . ?
C34 C35 C36 C37 179.9(16) . . . . ?
C35 C34 C41 O7 122.6(16) . . . . ?
C35 C34 C41 O8 -85.1(15) . . . . ?
C35 C40 C39 C38 5(3) . . . . ?
C35 C36 C37 C38 -5(3) . . . . ?
C40 C31 C32 C33 0.0 . . . . ?
C40 C35 C36 C37 -2(3) . . . . ?
C36 C35 C40 C31 -177.6(15) . . . . ?
C36 C35 C40 C39 2.9(15) . . . . ?
C36 C37 C38 C39 13(4) . . . . ?
C37 C38 C39 C40 -14(5) . . . . ?
C41 C34 C35 C40 -160.1(10) . . . . ?
C41 C34 C35 C36 17.6(14) . . . . ?
C48 C45 C46 C47 -178.7(10) . . . . ?
C48 N6 N7 C50 5.1(17) . . . . ?
C48 C49 C50 N7 3.7(18) . . . . ?
C48 C49 C50 C56 -177.2(13) . . . . ?
C50 C56 C57 C58 175.8(9) . . . . ?
Zn1A O2A C1A O1A -3.1(19) . . . . ?
Zn1A O2A C1A C2A 171.3(11) . . . . ?
Zn1A O5A C30A O6A 17(2) . . . . ?
Zn1A O5A C30A C31A -174.6(11) . . . . ?
Zn1A N1A C14A C15A 170.2(6) . . . . ?
Zn1A N1A C18A C17A -170.1(6) . . . . ?
Zn1A N8A C54A C55A -178.9(6) 1_444 . . . ?
Zn1A N8A C58A C57A 178.8(7) 1_444 . . . ?
Zn2A O3A C12A C5A -174.9(10) 1_655 . . . ?
Zn2A O3A C12A O4A 8.4(17) 1_655 . . . ?
Zn2A O8A C41A O7A -8(2) . . . . ?
Zn2A O8A C41A C34A -175.0(9) . . . . ?
Zn2A N4A C25A C26A 167.5(6) 1_656 . . . ?
Zn2A N4A C29A C28A -167.7(5) 1_656 . . . ?
Zn2A N5A C43A C44A -174.0(6) . . . . ?
Zn2A N5A C47A C46A 173.9(6) . . . . ?
O1A C1A C2A C3A 154.0(14) . . . . ?
O1A C1A C2A C7A -11(2) . . . . ?
O2A C1A C2A C3A -20.4(19) . . . . ?
O2A C1A C2A C7A 174.3(12) . . . . ?
O5A C30A C31A C32A 153.6(14) . . . . ?
O5A C30A C31A C36A -25(2) . . . . ?
O6A C30A C31A C32A -38(2) . . . . ?
O6A C30A C31A C36A 143.7(15) . . . . ?
N1A C14A C15A C16A 0.0 . . . . ?
C14A N1A C18A C17A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C19A -171.7(10) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C15A C16A C19A N3A -176.7(11) . . . . ?
C15A C16A C19A C20A -2.6(17) . . . . ?
C16A C17A C18A N1A 0.0 . . . . ?
C16A C19A C20A C21A -178.1(13) . . . . ?
C17A C16A C19A N3A 11.5(16) . . . . ?
C17A C16A C19A C20A -174.4(11) . . . . ?
C18A N1A C14A C15A 0.0 . . . . ?
N2A N3A C19A C16A 179.6(11) . . . . ?
N2A N3A C19A C20A 4.5(16) . . . . ?
N3A N2A C21A C27A -177.6(11) . . . . ?
N3A N2A C21A C20A 1(2) . . . . ?
N3A C19A C20A C21A -3.7(15) . . . . ?
N4A C25A C26A C27A 0.0 . . . . ?
C25A N4A C29A C28A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C25A C26A C27A C21A -176.1(10) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C26A C27A C21A N2A 178.3(12) . . . . ?
C26A C27A C21A C20A -0.6(18) . . . . ?
C27A C28A C29A N4A 0.0 . . . . ?
C28A C27A C21A N2A 2.1(18) . . . . ?
C28A C27A C21A C20A -176.8(11) . . . . ?
C29A N4A C25A C26A 0.0 . . . . ?
N5A C43A C44A C45A 0.0 . . . . ?
C43A N5A C47A C46A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C43A C44A C45A C48A 176.6(10) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C44A C45A C48A N7A 12.3(17) . . . . ?
C44A C45A C48A C52A -178.0(14) . . . . ?
C45A C46A C47A N5A 0.0 . . . . ?
C45A C48A C52A C51A -177.2(14) . . . . ?
C46A C45A C48A N7A -171.1(11) . . . . ?
C46A C45A C48A C52A -1(2) . . . . ?
C47A N5A C43A C44A 0.0 . . . . ?
N6A N7A C48A C45A 178.8(11) . . . . ?
N6A N7A C48A C52A 7.8(18) . . . . ?
N6A C51A C52A C48A 4.2(18) . . . . ?
N7A N6A C51A C56A 178.8(12) . . . . ?
N7A N6A C51A C52A 0(2) . . . . ?
N7A C48A C52A C51A -7.1(17) . . . . ?
N8A C54A C55A C56A 0.0 . . . . ?
C54A N8A C58A C57A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C54A C55A C56A C51A 178.5(10) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C55A C56A C51A N6A 1.8(19) . . . . ?
C55A C56A C51A C52A -179.4(11) . . . . ?
C56A C57A C58A N8A 0.0 . . . . ?
C56A C51A C52A C48A -174.6(14) . . . . ?
C57A C56A C51A N6A -179.8(13) . . . . ?
C57A C56A C51A C52A -1.0(18) . . . . ?
C58A N8A C54A C55A 0.0 . . . . ?
C1A C2A C3A C4A -171.0(12) . . . . ?
C1A C2A C7A C8A -15.6(17) . . . . ?
C1A C2A C7A C6A 170.8(12) . . . . ?
C2A C3A C4A C5A -8.6(13) . . . . ?
C2A C7A C6A C5A 5.2(15) . . . . ?
C2A C7A C6A C11A 173.6(11) . . . . ?
C3A C2A C7A C8A -179.9(10) . . . . ?
C3A C2A C7A C6A 6.5(15) . . . . ?
C3A C4A C5A C6A 20.1(17) . . . . ?
C3A C4A C5A C12A 176.6(11) . . . . ?
C4A C5A C6A C7A -18.2(17) . . . . ?
C4A C5A C6A C11A 173.4(9) . . . . ?
C4A C5A C12A O3A 179.6(10) . . . . ?
C4A C5A C12A O4A -4(2) . . . . ?
C5A C6A C11A C10A 168.3(14) . . . . ?
C8A C7A C6A C5A -168.4(14) . . . . ?
C8A C7A C6A C11A 0.0 . . . . ?
C7A C2A C3A C4A -4.8(13) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C7A C6A C11A C10A 0.0 . . . . ?
C6A C5A C12A O3A -26(2) . . . . ?
C6A C5A C12A O4A 151.0(19) . . . . ?
C6A C11A C10A C9A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C9A C8A C7A C2A -173.6(11) . . . . ?
C9A C8A C7A C6A 0.0 . . . . ?
C12A C5A C6A C7A -171.7(12) . . . . ?
C12A C5A C6A C11A 20(2) . . . . ?
C19A C16A C17A C18A 171.8(10) . . . . ?
C19A C20A C21A N2A 1.2(17) . . . . ?
C19A C20A C21A C27A -179.8(12) . . . . ?
C21A N2A N3A C19A -3.7(18) . . . . ?
C21A C27A C28A C29A 176.3(9) . . . . ?
C30A C31A C32A C33A -178.8(10) . . . . ?
C30A C31A C36A C35A 178.6(12) . . . . ?
C30A C31A C36A C37A -10.3(17) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C31A C36A C37A C38A 175.0(18) . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C32A C31A C36A C37A 171.1(16) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C41A 176.9(12) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C33A C34A C35A C40A -177.2(12) . . . . ?
C33A C34A C41A O7A -146.4(16) . . . . ?
C33A C34A C41A O8A 19(2) . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C34A C35A C36A C37A -171.2(15) . . . . ?
C34A C35A C40A C39A 176.9(15) . . . . ?
C35A C34A C41A O7A 30(2) . . . . ?
C35A C34A C41A O8A -164.0(13) . . . . ?
C35A C36A C37A C38A -14(3) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C36A C35A C40A C39A 0(2) . . . . ?
C36A C37A C38A C39A 14(4) . . . . ?
C37A C38A C39A C40A -7(3) . . . . ?
C38A C39A C40A C35A 1(3) . . . . ?
C40A C35A C36A C31A 177.5(11) . . . . ?
C40A C35A C36A C37A 6.2(15) . . . . ?
C41A C34A C35A C36A -177.0(12) . . . . ?
C41A C34A C35A C40A 5.8(16) . . . . ?
C48A C45A C46A C47A -176.5(10) . . . . ?
C51A N6A N7A C48A -4.5(17) . . . . ?
C51A C56A C57A C58A -178.3(11) . . . . ?

_iucr_refine_instructions_details 
;
TITL k11mfm2
CELL 0.71073 18.5324 20.3541 20.5609 116.099 112.218 97.506
ZERR 2 0.002 0.0015 0.002 0.008 0.01 0.007
LATT 1
SFAC C H N O Zn
UNIT 224 184 40 40 8
DFIX 1.54 0.005 C5A C12A C34 C41
DFIX 1.4 5 C6A C11A C31 C40 C6A C10A C5 C6
DFIX 2.22 0.005 O1 O2 O3 O4 O5 O6 O7 O8
DFIX 2.22 0.005 O1A O2A O3A O4A O5A O6A O7A O8A
DFIX 1.28 0.005 C1 O1 C1 O2
DFIX 1.28 0.005 C12 O3 C12 O4
DFIX 1.28 0.005 C30 O5 C30 O6
DFIX 1.28 0.005 C41 O7 C41 O8
DFIX 1.28 0.005 C1A O1A C1A O2A
DFIX 1.28 0.005 C12A O3A C12A O4A
DFIX 1.28 0.005 C30A O5A C30A O6A
DFIX 1.28 0.005 C41A O7A C41A O8A
SADI C12A C4A C12A C6A
SADI O4A C4A O3A C6A
SADI C41 C33 C41 C35
SADI O7 C41 O8 C41
SADI O7 C33 O8 C35
SADI 0.005 C2A C8A C5A C11A
SADI 0.005 C5A C4A C6A C5A C7A C6A C7A C2A C3A C2A C4A C3A
SADI 0.005 C3A C2A C4A C3A C5A C4A C6A C5A C7A C6A C7A C2A
SADI C2A C4A C3A C5A C4A C6A C5A C7A
SADI 0.005 C1 C3 C1 C11
SADI 0.005 C3 C2 C2 C11
SADI 0.005 C2 C11 C3 C2 C4 C3 C5 C4 C6 C5 C6 C11
SADI 0.005 O5A C31A O6A C31A
FLAT C31 C32 C33 C34 C41
FLAT O3A C4A C5A C12A O4A
FLAT C2A C3A C4A C5A C6A C7A C12A
FLAT O1 O2 C1 C2 C3 C11
FLAT O4A C12A O3A C5A
 
L.S. 25
PLAN  4
TEMP -123
list 4
GRID
BOND $H
CONF
MORE -1
fmap 2
acta
MERG 2
SHEL 7 0.95
REM <olex2.extras>
REM <HklSrc "%.\\p11mfm2.hkl">
REM </olex2.extras>
 
WGHT    0.169900
FVAR       4.36770
ZN1   5    0.515415    0.601808    0.835665    11.00000    0.03230    0.03809 =
         0.03105    0.01633    0.01202    0.00861
ZN2   5    0.189001    0.775521    0.192421    11.00000    0.03437    0.03880 =
         0.02825    0.01520    0.01204    0.00794
O1    4    0.621080    0.637437    0.922434    11.00000    0.13287
O2    4    0.665973    0.579202    0.833651    11.00000    0.17397
O3    4    1.070430    0.755173    1.139171    11.00000    0.11828
O4    4    1.051708    0.652203    1.151465    11.00000    0.16381
O5    4    0.319208    0.838235    0.194274    11.00000    0.08595
O6    4    0.214705    0.723547    0.100357    11.00000    0.09111
O7    4    0.457515    0.571630   -0.065424    11.00000   10.12000
O8    4    0.447713    0.650783   -0.113158    11.00000    0.09025
AFIX  66
N1    3    0.497120    0.640170    0.755706    11.00000    0.02883
C14   1    0.564799    0.673014    0.751765    11.00000    0.06434
AFIX  43
H14   2    0.619757    0.681648    0.789237    11.00000   -1.20000
AFIX  65
C15   1    0.552066    0.693228    0.692998    11.00000    0.05541
AFIX  43
H15   2    0.598322    0.715676    0.690305    11.00000   -1.20000
AFIX  65
C16   1    0.471654    0.680596    0.638171    11.00000    0.03756
C17   1    0.403975    0.647751    0.642111    11.00000    0.05905
AFIX  43
H17   2    0.349017    0.639118    0.604639    11.00000   -1.20000
AFIX  65
C18   1    0.416706    0.627538    0.700878    11.00000    0.05963
AFIX  43
H18   2    0.370450    0.605090    0.703570    11.00000   -1.20000
AFIX   0
N2    3    0.523301    0.740637    0.573023    11.00000    0.03566
AFIX  43
H2    2    0.576424    0.756427    0.608704    11.00000   -1.20000
AFIX   0
N3    3    0.495256    0.753040    0.509427    11.00000    0.03402
AFIX  66
N4    3    0.259731    0.752487    0.280255    11.00000    0.03669
C25   1    0.345616    0.791874    0.325554    11.00000    0.06239
AFIX  43
H25   2    0.370684    0.825907    0.313790    11.00000   -1.20000
AFIX  65
C26   1    0.394822    0.781464    0.388064    11.00000    0.05725
AFIX  43
H26   2    0.453521    0.808383    0.419024    11.00000   -1.20000
AFIX  65
C27   1    0.358144    0.731669    0.405276    11.00000    0.03996
C28   1    0.272259    0.692282    0.359978    11.00000    0.04531
AFIX  43
H28   2    0.247191    0.658249    0.371742    11.00000   -1.20000
AFIX  65
C29   1    0.223052    0.702691    0.297467    11.00000    0.05200
AFIX  43
H29   2    0.164353    0.675772    0.266508    11.00000   -1.20000
AFIX  66
N5    3    0.212824    0.891735    0.275108    11.00000    0.04545
C43   1    0.271736    0.956510    0.294067    11.00000    0.03016
AFIX  43
H43   2    0.299332    0.950187    0.262241    11.00000   -1.20000
AFIX  65
C44   1    0.290271    1.030536    0.359592    11.00000    0.03242
AFIX  43
H44   2    0.330535    1.074807    0.372550    11.00000   -1.20000
AFIX  65
C45   1    0.249894    1.039789    0.406159    11.00000    0.03997
C46   1    0.190982    0.975014    0.387201    11.00000    0.03483
AFIX  43
H46   2    0.163387    0.981338    0.419028    11.00000   -1.20000
AFIX  65
C47   1    0.172447    0.900987    0.321676    11.00000    0.04169
AFIX  43
H47   2    0.132183    0.856717    0.308719    11.00000   -1.20000
AFIX   0
N6    3    0.225382    1.130994    0.521191    11.00000    0.05071
AFIX  43
H6    2    0.181483    1.095696    0.508928    11.00000   -1.20000
AFIX   0
N7    3    0.258375    1.204755    0.584473    11.00000    0.05141
AFIX  66
N8    3    0.454607    1.484589    0.754280    11.00000    0.04558
C54   1    0.478587    1.443014    0.696645    11.00000    0.03639
AFIX  43
H54   2    0.525873    1.468771    0.697537    11.00000   -1.20000
AFIX  65
C55   1    0.433380    1.363753    0.637706    11.00000    0.03750
AFIX  43
H55   2    0.449770    1.335338    0.598315    11.00000   -1.20000
AFIX  65
C56   1    0.364194    1.326065    0.636401    11.00000    0.04144
C57   1    0.340213    1.367639    0.694035    11.00000    0.04375
AFIX  43
H57   2    0.292927    1.341881    0.693143    11.00000   -1.20000
AFIX  65
C58   1    0.385418    1.446900    0.752975    11.00000    0.04998
AFIX  43
H58   2    0.369028    1.475314    0.792365    11.00000   -1.20000
AFIX   0
C1    1    0.677624    0.617352    0.907652    11.00000    0.10198
C2    1    0.765704    0.637581    0.969022    11.00000    0.07059
C3    1    0.831499    0.665421    0.959600    11.00000    0.07266
AFIX  43
H3    2    0.818615    0.672813    0.914547    11.00000   -1.20000
AFIX   0
C4    1    0.914739    0.683035    1.011973    11.00000    0.07050
AFIX  43
H4    2    0.958038    0.700213    1.002739    11.00000   -1.20000
AFIX   0
C5    1    0.930930    0.674025    1.078758    11.00000    0.05587
AFIX  66
C6    1    0.866852    0.644029    1.089006    11.00000    0.03726
C7    1    0.885078    0.628511    1.151696    11.00000    0.08112
AFIX  43
H7    2    0.941071    0.636990    1.186584    11.00000   -1.20000
AFIX  65
C8    1    0.821379    0.600589    1.163340    11.00000    0.06526
AFIX  43
H8    2    0.833836    0.589983    1.206186    11.00000   -1.20000
AFIX  65
C9    1    0.739452    0.588184    1.112295    11.00000    0.12924
AFIX  43
H9    2    0.695917    0.569100    1.120253    11.00000   -1.20000
AFIX  65
C10   1    0.721224    0.603702    1.049605    11.00000    0.11699
AFIX  43
H10   2    0.665231    0.595224    1.014717    11.00000   -1.20000
AFIX  65
C11   1    0.784923    0.631624    1.037960    11.00000    0.06977
AFIX   0
C12   1    1.021879    0.694314    1.125336    11.00000    0.08989
C19   1    0.458064    0.699889    0.575301    11.00000    0.03246
C20   1    0.383800    0.689337    0.510275    11.00000    0.04330
AFIX  43
H20   2    0.327638    0.664471    0.494095    11.00000   -1.20000
AFIX   0
C21   1    0.412886    0.723905    0.476278    11.00000    0.03402
C30   1    0.283988    0.772505    0.125881    11.00000    0.05792
AFIX  66
C31   1    0.322892    0.741798    0.070091    11.00000    0.04731
C32   1    0.284538    0.663832    0.004990    11.00000    0.08728
AFIX  43
H32   2    0.233220    0.632652   -0.006563    11.00000   -1.20000
AFIX  65
C33   1    0.321270    0.631486   -0.043207    11.00000    0.11363
AFIX  43
H33   2    0.295056    0.578200   -0.087700    11.00000   -1.20000
AFIX  65
C34   1    0.396356    0.677106   -0.026303    11.00000    0.09865
C35   1    0.434712    0.755072    0.038798    11.00000    0.05714
C40   1    0.397981    0.787419    0.086996    11.00000    0.05108
AFIX   0
C36   1    0.509779    0.795803    0.053913    11.00000    0.07272
AFIX  43
H36   2    0.532091    0.769220    0.019686    11.00000   -1.20000
AFIX   0
C37   1    0.552934    0.870000    0.113426    11.00000    0.10363
AFIX  43
H37   2    0.606892    0.897678    0.126733    11.00000   -1.20000
AFIX   0
C38   1    0.507081    0.905571    0.157588    11.00000    0.11238
AFIX  43
H38   2    0.527696    0.960948    0.193240    11.00000   -1.20000
AFIX   0
C39   1    0.446602    0.868923    0.150842    11.00000    0.08011
AFIX  43
H39   2    0.428967    0.894835    0.189962    11.00000   -1.20000
AFIX   0
C41   1    0.447935    0.634259   -0.060587    11.00000    0.11073
C48   1    0.269050    1.115555    0.475527    11.00000    0.04700
C49   1    0.325500    1.183204    0.511958    11.00000    0.03564
AFIX  43
H49   2    0.366304    1.193820    0.497081    11.00000   -1.20000
AFIX   0
C50   1    0.316472    1.239235    0.578096    11.00000    0.03129
 
ZN1A  5    0.704570    0.929241    0.823991    11.00000    0.03900    0.04813 =
         0.03314    0.02009    0.01420    0.01397
ZN2A  5    0.035179    0.758747    0.468489    11.00000    0.04459    0.04869 =
         0.03735    0.02023    0.02106    0.01726
O1A   4    0.685650    0.798064    0.691258    11.00000    0.06862
O2A   4    0.790515    0.910492    0.792067    11.00000    0.05945
O3A   4    0.948929    0.731859    0.507014    11.00000   10.12000
O5A   4    0.608032    0.922392    0.731755    11.00000    0.08916
O6A   4    0.562747    0.926558    0.818652    11.00000    0.15611
O7A   4    0.168883    0.807346    0.448211    11.00000    0.07209
O8A   4    0.159813    0.804835    0.551701    11.00000    0.09052
AFIX  66
N1A   3    0.720485    0.881950    0.898667    11.00000    0.05684
C14A  1    0.798729    0.881389    0.941948    11.00000    0.08402
AFIX  43
H14A  2    0.842138    0.894580    0.931041    11.00000   -1.20000
AFIX  65
C15A  1    0.813461    0.861528    1.001187    11.00000    0.08519
AFIX  43
H15A  2    0.866938    0.861144    1.030767    11.00000   -1.20000
AFIX  65
C16A  1    0.749949    0.842227    1.017145    11.00000    0.04838
C17A  1    0.671704    0.842788    0.973865    11.00000    0.07132
AFIX  43
H17A  2    0.628297    0.829597    0.984772    11.00000   -1.20000
AFIX  65
C18A  1    0.656971    0.862649    0.914626    11.00000    0.07081
AFIX  43
H18A  2    0.603495    0.863032    0.885045    11.00000   -1.20000
AFIX   0
N2A   3    0.743050    0.804530    1.167148    11.00000    0.06272
N3A   3    0.705107    0.809477    1.097565    11.00000    0.06076
AFIX  43
H3A   2    0.651900    0.800069    1.067847    11.00000   -1.20000
AFIX  66
N4A   3    0.972279    0.794642    1.391278    11.00000    0.04481
C25A  1    1.008376    0.816953    1.352499    11.00000    0.04816
AFIX  43
H25A  2    1.065874    0.825768    1.369595    11.00000   -1.20000
AFIX  65
C26A  1    0.960346    0.826365    1.288707    11.00000    0.03399
AFIX  43
H26A  2    0.985017    0.841614    1.262203    11.00000   -1.20000
AFIX  65
C27A  1    0.876217    0.813467    1.263693    11.00000    0.04640
C28A  1    0.840119    0.791156    1.302471    11.00000    0.05017
AFIX  43
H28A  2    0.782620    0.782341    1.285375    11.00000   -1.20000
AFIX  65
C29A  1    0.888148    0.781744    1.366264    11.00000    0.03570
AFIX  43
H29A  2    0.863476    0.766495    1.392767    11.00000   -1.20000
AFIX  66
N5A   3    0.013065    0.644286    0.382136    11.00000    0.04111
C43A  1    0.055769    0.631389    0.337434    11.00000    0.07390
AFIX  43
H43A  2    0.098038    0.674117    0.350322    11.00000   -1.20000
AFIX  65
C44A  1    0.036626    0.555973    0.273875    11.00000    0.06069
AFIX  43
H44A  2    0.065812    0.547158    0.243324    11.00000   -1.20000
AFIX  65
C45A  1   -0.025221    0.493454    0.255017    11.00000    0.04380
C46A  1   -0.067926    0.506350    0.299718    11.00000    0.09082
AFIX  43
H46A  2   -0.110195    0.463621    0.286830    11.00000   -1.20000
AFIX  65
C47A  1   -0.048784    0.581766    0.363278    11.00000    0.06574
AFIX  43
H47A  2   -0.077970    0.590580    0.393829    11.00000   -1.20000
AFIX   0
N6A   3   -0.031136    0.323846    0.085815    11.00000    0.05113
N7A   3    0.003630    0.401650    0.148223    11.00000    0.05344
AFIX  43
H7A   2    0.049241    0.436798    0.163055    11.00000   -1.20000
AFIX  66
N8A   3   -0.236192    0.046848   -0.089351    11.00000    0.05226
C54A  1   -0.167682    0.084465   -0.088987    11.00000    0.06388
AFIX  43
H54A  2   -0.151289    0.055796   -0.128274    11.00000   -1.20000
AFIX  65
C55A  1   -0.123158    0.164029   -0.031138    11.00000    0.07041
AFIX  43
H55A  2   -0.076335    0.189738   -0.030889    11.00000   -1.20000
AFIX  65
C56A  1   -0.147143    0.205976    0.026346    11.00000    0.04499
C57A  1   -0.215652    0.168360    0.025982    11.00000    0.05614
AFIX  43
H57A  2   -0.232045    0.197029    0.065270    11.00000   -1.20000
AFIX  65
C58A  1   -0.260177    0.088796   -0.031866    11.00000    0.07341
AFIX  43
H58A  2   -0.307001    0.063086   -0.032114    11.00000   -1.20000
AFIX   0
C1A   1    0.760566    0.843440    0.725205    11.00000    0.05606
C2A   1    0.811180    0.821064    0.682191    11.00000    0.04336
C3A   1    0.873106    0.885119    0.704301    11.00000    0.08538
AFIX  43
H3AA  2    0.885386    0.935883    0.748583    11.00000   -1.20000
AFIX   0
C4A   1    0.916871    0.874325    0.661160    11.00000    0.11301
AFIX  43
H4A   2    0.954016    0.918478    0.670628    11.00000   -1.20000
AFIX   0
C5A   1    0.906817    0.799353    0.604123    11.00000    0.12512
AFIX  66
C8A   1    0.727533    0.684322    0.591607    11.00000   10.10000
AFIX  43
H8A   2    0.696124    0.691354    0.619906    11.00000   -1.20000
AFIX  65
C7A   1    0.789794    0.748477    0.613648    11.00000    0.07880
C6A   1    0.835751    0.738188    0.572242    11.00000    0.05615
C11A  1    0.819448    0.663746    0.508796    11.00000   10.10000
AFIX  43
H11A  2    0.850858    0.656715    0.480498    11.00000   -1.20000
AFIX  65
C10A  1    0.757187    0.599592    0.486755    11.00000   10.10000
AFIX  43
H10A  2    0.746045    0.548714    0.443392    11.00000   -1.20000
AFIX  65
C9A   1    0.711230    0.609879    0.528160    11.00000   10.10000
AFIX  43
H9A   2    0.668678    0.566032    0.513095    11.00000   -1.20000
AFIX   0
C12A  1    0.956860    0.799630    0.558946    11.00000    0.15012
C19A  1    0.767648    0.831630    1.086438    11.00000    0.03285
C20A  1    0.843733    0.835364    1.142736    11.00000    0.03471
AFIX  43
H20A  2    0.897060    0.846745    1.146526    11.00000   -1.20000
AFIX   0
C21A  1    0.819282    0.817844    1.191067    11.00000    0.04662
C30A  1    0.548591    0.911909    0.747097    11.00000    0.06444
AFIX  66
C31A  1    0.462023    0.896630    0.685469    11.00000    0.05918
C32A  1    0.404232    0.853976    0.693168    11.00000    0.07172
AFIX  43
H32A  2    0.422769    0.840345    0.733734    11.00000   -1.20000
AFIX  65
C33A  1    0.319319    0.831266    0.641512    11.00000    0.09792
AFIX  43
H33A  2    0.279821    0.802114    0.646775    11.00000   -1.20000
AFIX  65
C34A  1    0.292196    0.851210    0.582157    11.00000    0.03228
C35A  1    0.349987    0.893864    0.574457    11.00000    0.05832
C36A  1    0.434900    0.916575    0.626112    11.00000    0.07163
AFIX   0
C37A  1    0.490248    0.967060    0.625433    11.00000    0.08829
AFIX  43
H37A  2    0.546195    0.990710    0.669453    11.00000   -1.20000
AFIX   0
C38A  1    0.472699    0.986325    0.568062    11.00000    0.10092
AFIX  43
H38A  2    0.515963    1.012442    0.564326    11.00000   -1.20000
AFIX   0
C39A  1    0.391553    0.967418    0.515747    11.00000    0.09932
AFIX  43
H39A  2    0.376703    0.985117    0.478463    11.00000   -1.20000
AFIX   0
C40A  1    0.329468    0.921319    0.517154    11.00000    0.06818
AFIX  43
H40A  2    0.272516    0.907564    0.479832    11.00000   -1.20000
AFIX   0
C41A  1    0.203444    0.825116    0.523700    11.00000    0.07480
C48A  1   -0.048094    0.412943    0.182644    11.00000    0.05072
C51A  1   -0.094396    0.290448    0.087290    11.00000    0.04739
C52A  1   -0.111335    0.342024    0.152040    11.00000    0.04806
AFIX  43
H52A  2   -0.151002    0.331860    0.168319    11.00000   -1.20000
AFIX   0
PART 1
O4A   4    0.999926    0.860615    0.567531    11.00000   10.12000
HKLF 4
 
REM  k11mfm2
REM R1 =  0.1463 for    4496 Fo > 4sig(Fo)  and  0.2341 for all   13116 data
REM    414 parameters refined using     86 restraints
 
END  
     
WGHT      0.1690      0.0000 

REM Highest difference peak  1.950,  deepest hole -0.834,  1-sigma level  0.156
Q1    1   0.9856  0.7805  0.5400  11.00000  0.05    1.79
Q2    1   0.6417  0.6461  0.8883  11.00000  0.05    1.40
Q3    1   0.5783  0.8932  0.7823  11.00000  0.05    1.37
Q4    1   0.4651  0.6342 -0.0920  11.00000  0.05    1.24

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.1463 for 4496 Fo > 4sig(Fo) and 0.2341 for all 29733 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.95, deepest hole -0.83
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.2341
  REM R1_gt = 0.1463
  REM wR_ref = 0.4158
  REM GOOF = 0.978
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 29733
  REM Reflections_gt = 4496
  REM Parameters = n/a
  REM Hole = -0.83
  REM Peak = 1.95
  REM Flack = n/a
  
  
;
_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_Cpd-1-h09adb09
_database_code_depnum_ccdc_archive 'CCDC 1555058'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_date             2016-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C42 H28 N8 O8 Zn2), 4(C3 H7 N O)'
_chemical_formula_sum            'C96 H84 N20 O20 Zn4'
_chemical_formula_weight         2099.31
_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                   16.5520(2)
_cell_length_b                   18.8640(2)
_cell_length_c                   29.4330(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9190.07(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    129821
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.275
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            125929
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16236
_reflns_number_total             20994
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_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    'SHELXS-97 (Sheldrick 1990)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         20994
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+5.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          
;

The asymmetric unit contains 4 zinc centres, 
4 bis-pyridyl based ligands, 4 dicarboxylates and 
4 DMF molecules.
In the DMF based on N19, all atoms except for the 
nitrogen, are disordered over 2 sites in a 65:35 
ratio. Some distance restraints were added to aid 
refinement in the final least squares.
The nitrogen bound hydrogens in the neutral 
ligands were located but ultimately included at 
calculated positions, although the Uiso values 
were refined.
The diffraction data suggested racemic twinning 
which was accounted for in the refinement.

 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.512(9) 0.488(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C89-O19 \\sim C89A-O19A \\sim C86-O20
 with sigma of 0.02
 C89-N19 \\sim C89A-N19 \\sim C86-N20
 with sigma of 0.02
 N19-C90 \\sim N19-C91 \\sim N19-C90A \\sim N19-C91A \\sim N20-C87
 with sigma of 0.02
 O19-C90 \\sim O20-C87
 with sigma of 0.02
4. Others
 Fixed Sof: O19(0.65) O19A(0.35) C89(0.65) H89(0.65) C90(0.65) H90A(0.65)
 H90B(0.65) H90C(0.65) C91(0.65) H91A(0.65) H91B(0.65) H91C(0.65) C89A(0.35)
 H89A(0.35) C90A(0.35) H90D(0.35) H90E(0.35) H90F(0.35) C91A(0.35) H91D(0.35)
 H91E(0.35) H91F(0.35)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N11(H11A), N14(H14), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7),
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20),
  C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C31(H31), C32(H32),
 C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55),
 C59(H59), C60(H60), C62(H62), C63(H63), C67(H67), C68(H68), C70(H70), C71(H71),
  C73(H73), C74(H74), C76(H76), C77(H77), C79(H79), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86), C89(H89), C92(H92), C95(H95), C89A(H89A)
5.b Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97(H97A,
 H97B,H97C), C90A(H90D,H90E,H90F), C91A(H91D,H91E,H91F)
;
_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 0.65557(3) -0.11310(2) 0.23374(2) 0.02195(12) Uani 1 1 d . . . . .
Zn2 Zn 0.84477(3) 0.01662(2) 0.23508(2) 0.02281(12) Uani 1 1 d . . . . .
Zn3 Zn 0.78467(3) 0.43797(3) 0.48210(2) 0.02102(11) Uani 1 1 d . . . . .
Zn4 Zn 0.90646(3) 0.43660(3) -0.01688(2) 0.02178(12) Uani 1 1 d . . . . .
O1 O 0.62216(19) -0.01047(15) 0.23510(12) 0.0316(8) Uani 1 1 d . . . . .
O2 O 0.73158(18) 0.05721(16) 0.22802(11) 0.0299(7) Uani 1 1 d . . . . .
O3 O 0.38273(19) 0.28312(16) 0.27139(11) 0.0291(7) Uani 1 1 d . . . . .
O4 O 0.4884(2) 0.35376(15) 0.27732(11) 0.0307(8) Uani 1 1 d . . . . .
O5 O 0.7703(2) -0.13484(18) 0.25040(11) 0.0369(8) Uani 1 1 d . . . . .
O6 O 0.8864(2) -0.08135(15) 0.23714(12) 0.0340(8) Uani 1 1 d . . . . .
O7 O 0.9777(2) -0.45736(17) 0.26522(17) 0.0604(12) Uani 1 1 d . . . . .
O8 O 1.0915(2) -0.39580(16) 0.25904(12) 0.0384(9) Uani 1 1 d . . . . .
O9 O 0.9611(2) 0.34291(18) -0.02497(11) 0.0422(9) Uani 1 1 d . . . . .
O10 O 1.0661(3) 0.41037(19) -0.00870(15) 0.0605(12) Uani 1 1 d . . . . .
O11 O 1.29289(19) 0.10163(18) 0.01804(12) 0.0378(8) Uani 1 1 d . . . . .
O12 O 1.1803(2) 0.03993(15) 0.02966(10) 0.0299(8) Uani 1 1 d . . . . .
O13 O 0.9401(2) 0.53500(16) -0.00293(11) 0.0338(8) Uani 1 1 d . . . . .
O14 O 0.82880(18) 0.59870(17) -0.01397(11) 0.0328(8) Uani 1 1 d . . . . .
O15 O 1.1690(2) 0.83894(16) 0.00704(11) 0.0353(8) Uani 1 1 d . . . . .
O16 O 1.0640(2) 0.90312(16) 0.02730(12) 0.0386(9) Uani 1 1 d . . . . .
O17 O 0.7092(2) 0.22297(17) 0.15053(11) 0.0385(8) Uani 1 1 d . . . . .
O18 O 1.2198(3) 0.2147(2) 0.13323(14) 0.0552(10) Uani 1 1 d . . . . .
O19 O 0.3660(8) -0.2807(11) 0.1014(9) 0.040(4) Uani 0.65 1 d D . P A 1
O20 O 0.8533(2) -0.2889(2) 0.12841(13) 0.0506(10) Uani 1 1 d D . . . .
O19A O 0.3707(14) -0.297(2) 0.0954(17) 0.045(9) Uani 0.35 1 d D . P B 2
N1 N 0.6791(2) -0.10452(18) 0.16309(12) 0.0246(8) Uani 1 1 d . . . . .
N2 N 0.7839(2) -0.1351(2) 0.00321(13) 0.0335(10) Uani 1 1 d . . . . .
N3 N 0.7806(2) -0.1224(2) -0.04126(13) 0.0350(10) Uani 1 1 d . . . . .
H3 H 0.8088 -0.1463 -0.0614 0.057(18) Uiso 1 1 calc R . . . .
N4 N 0.6756(2) -0.0226(2) -0.19106(13) 0.0312(9) Uani 1 1 d . . . . .
N5 N 0.8571(2) 0.02071(19) 0.16228(12) 0.0267(8) Uani 1 1 d . . . . .
N6 N 0.9558(2) -0.0008(2) -0.00162(13) 0.0317(9) Uani 1 1 d . . . . .
H6 H 0.9856 -0.0326 0.0124 0.034(14) Uiso 1 1 calc R . . . .
N7 N 0.9597(2) 0.0112(2) -0.04624(12) 0.0351(10) Uani 1 1 d . . . . .
N8 N 0.8705(2) 0.11309(19) -0.19405(12) 0.0270(9) Uani 1 1 d . . . . .
N9 N 0.7893(2) 0.41996(18) 0.40991(11) 0.0233(8) Uani 1 1 d . . . . .
N10 N 0.7784(2) 0.31407(19) 0.25182(12) 0.0292(9) Uani 1 1 d . . . . .
N11 N 0.7961(2) 0.31523(19) 0.20743(12) 0.0277(9) Uani 1 1 d . . . . .
H11A H 0.7792 0.2829 0.1881 0.037(13) Uiso 1 1 calc R . . . .
N12 N 0.9020(2) 0.41481(19) 0.05676(12) 0.0295(9) Uani 1 1 d . . . . .
N13 N 0.8955(2) 0.45685(18) -0.08919(12) 0.0246(8) Uani 1 1 d . . . . .
N14 N 0.8871(2) 0.5594(2) -0.24993(12) 0.0272(9) Uani 1 1 d . . . . .
H14 H 0.9149 0.5917 -0.2351 0.07(2) Uiso 1 1 calc R . . . .
N15 N 0.8726(2) 0.5621(2) -0.29472(12) 0.0290(9) Uani 1 1 d . . . . .
N16 N 0.7902(2) 0.45940(18) -0.44520(12) 0.0262(8) Uani 1 1 d . . . . .
N17 N 0.5752(2) 0.2099(2) 0.13732(14) 0.0352(10) Uani 1 1 d . . . . .
N18 N 1.0821(3) 0.2175(2) 0.12587(15) 0.0419(11) Uani 1 1 d . . . . .
N19 N 0.5036(3) -0.2894(2) 0.10884(14) 0.0360(10) Uiso 1 1 d D . . . .
N20 N 0.9915(3) -0.2888(2) 0.13156(14) 0.0399(11) Uani 1 1 d D . . . .
C1 C 0.7301(3) -0.1493(2) 0.14257(15) 0.0292(11) Uani 1 1 d . . . . .
H1 H 0.7539 -0.1860 0.1601 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7496(3) -0.1446(2) 0.09733(16) 0.0310(11) Uani 1 1 d . . . . .
H2 H 0.7868 -0.1771 0.0844 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7146(3) -0.0920(2) 0.07042(14) 0.0252(10) Uani 1 1 d . . . . .
C4 C 0.6604(3) -0.0461(2) 0.09162(15) 0.0291(10) Uani 1 1 d . . . . .
H4 H 0.6346 -0.0095 0.0748 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6447(3) -0.0546(2) 0.13705(15) 0.0297(10) Uani 1 1 d . . . . .
H5 H 0.6072 -0.0233 0.1509 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7319(3) -0.0877(2) 0.02175(15) 0.0277(10) Uani 1 1 d . . . . .
C7 C 0.6978(3) -0.0444(2) -0.01202(16) 0.0293(11) Uani 1 1 d . . . . .
H7 H 0.6609 -0.0064 -0.0079 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7294(3) -0.0688(2) -0.05237(16) 0.0302(11) Uani 1 1 d . . . . .
C9 C 0.7114(3) -0.0518(2) -0.09997(15) 0.0295(11) Uani 1 1 d . . . . .
C10 C 0.6726(3) 0.0099(3) -0.11249(17) 0.0387(13) Uani 1 1 d . . . . .
H10 H 0.6566 0.0434 -0.0901 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6573(3) 0.0224(2) -0.15803(15) 0.0356(11) Uani 1 1 d . . . . .
H11 H 0.6323 0.0660 -0.1661 0.043 Uiso 1 1 calc R . . . .
C12 C 0.7105(3) -0.0836(2) -0.17832(15) 0.0358(12) Uani 1 1 d . . . . .
H12 H 0.7227 -0.1176 -0.2011 0.043 Uiso 1 1 calc R . . . .
C13 C 0.7297(3) -0.0996(3) -0.13407(17) 0.0366(12) Uani 1 1 d . . . . .
H13 H 0.7553 -0.1433 -0.1269 0.044 Uiso 1 1 calc R . . . .
C14 C 0.4590(3) 0.2934(2) 0.27254(15) 0.0244(10) Uani 1 1 d . . . . .
C15 C 0.5125(3) 0.2299(2) 0.26607(15) 0.0231(10) Uani 1 1 d . . . . .
C16 C 0.4773(3) 0.1635(2) 0.26244(17) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.4206 0.1582 0.2659 0.035 Uiso 1 1 calc R . . . .
C17 C 0.5253(3) 0.1044(2) 0.25373(16) 0.0295(11) Uani 1 1 d . . . . .
H17 H 0.5012 0.0588 0.2518 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6081(3) 0.1116(2) 0.24788(14) 0.0209(9) Uani 1 1 d . . . . .
C19 C 0.6437(3) 0.1787(2) 0.25266(15) 0.0249(10) Uani 1 1 d . . . . .
H19 H 0.7005 0.1842 0.2495 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5952(3) 0.2371(2) 0.26202(15) 0.0245(10) Uani 1 1 d . . . . .
H20 H 0.6193 0.2824 0.2657 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6592(3) 0.0481(2) 0.23611(14) 0.0220(9) Uani 1 1 d . . . . .
C22 C 0.9099(3) -0.0211(2) 0.14020(16) 0.0329(11) Uani 1 1 d . . . . .
H22 H 0.9373 -0.0566 0.1571 0.039 Uiso 1 1 calc R . . . .
C23 C 0.9265(3) -0.0156(3) 0.09485(16) 0.0342(11) Uani 1 1 d . . . . .
H23 H 0.9651 -0.0462 0.0813 0.041 Uiso 1 1 calc R . . . .
C24 C 0.8866(3) 0.0349(2) 0.06861(15) 0.0264(10) Uani 1 1 d . . . . .
C25 C 0.8321(3) 0.0785(2) 0.09113(16) 0.0324(11) Uani 1 1 d . . . . .
H25 H 0.8037 0.1142 0.0749 0.039 Uiso 1 1 calc R . . . .
C26 C 0.8194(3) 0.0699(2) 0.13712(16) 0.0312(11) Uani 1 1 d . . . . .
H26 H 0.7819 0.1005 0.1518 0.037 Uiso 1 1 calc R . . . .
C27 C 0.9009(3) 0.0412(2) 0.02012(16) 0.0279(10) Uani 1 1 d . . . . .
C28 C 0.8683(3) 0.0832(2) -0.01378(15) 0.0295(11) Uani 1 1 d . . . . .
H28 H 0.8283 0.1189 -0.0104 0.035 Uiso 1 1 calc R . . . .
C29 C 0.9060(3) 0.0625(3) -0.05387(15) 0.0296(10) Uani 1 1 d . . . . .
C30 C 0.8942(3) 0.0845(2) -0.10159(15) 0.0291(11) Uani 1 1 d . . . . .
C31 C 0.8377(3) 0.1339(2) -0.11623(15) 0.0300(11) Uani 1 1 d . . . . .
H31 H 0.8062 0.1592 -0.0947 0.036 Uiso 1 1 calc R . . . .
C32 C 0.8275(3) 0.1462(2) -0.16243(16) 0.0308(11) Uani 1 1 d . . . . .
H32 H 0.7880 0.1798 -0.1718 0.037 Uiso 1 1 calc R . . . .
C33 C 0.9287(3) 0.0684(3) -0.17996(16) 0.0356(11) Uani 1 1 d . . . . .
H33 H 0.9621 0.0466 -0.2022 0.043 Uiso 1 1 calc R . . . .
C34 C 0.9420(3) 0.0529(3) -0.13520(16) 0.0368(12) Uani 1 1 d . . . . .
H34 H 0.9836 0.0207 -0.1269 0.044 Uiso 1 1 calc R . . . .
C35 C 1.0149(3) -0.4017(3) 0.25984(17) 0.0331(12) Uani 1 1 d . . . . .
C36 C 0.9698(3) -0.3326(2) 0.25531(16) 0.0273(11) Uani 1 1 d . . . . .
C37 C 0.8867(3) -0.3312(3) 0.25488(18) 0.0364(13) Uani 1 1 d . . . . .
H37 H 0.8575 -0.3744 0.2572 0.044 Uiso 1 1 calc R . . . .
C38 C 0.8449(3) -0.2680(2) 0.25109(15) 0.0274(10) Uani 1 1 d . . . . .
H38 H 0.7875 -0.2676 0.2510 0.033 Uiso 1 1 calc R . . . .
C39 C 0.8881(3) -0.2049(2) 0.24737(14) 0.0228(10) Uani 1 1 d . . . . .
C40 C 0.9716(3) -0.2055(2) 0.24748(16) 0.0286(11) Uani 1 1 d . . . . .
H40 H 1.0006 -0.1623 0.2444 0.034 Uiso 1 1 calc R . . . .
C41 C 1.0130(3) -0.2691(2) 0.25203(17) 0.0303(12) Uani 1 1 d . . . . .
H41 H 1.0704 -0.2694 0.2529 0.036 Uiso 1 1 calc R . . . .
C42 C 0.8440(3) -0.1355(2) 0.24432(13) 0.0222(10) Uani 1 1 d . . . . .
C43 C 0.7512(3) 0.3641(2) 0.39078(16) 0.0272(10) Uani 1 1 d . . . . .
H43 H 0.7177 0.3354 0.4094 0.033 Uiso 1 1 calc R . . . .
C44 C 0.7586(3) 0.3469(2) 0.34577(15) 0.0269(10) Uani 1 1 d . . . . .
H44 H 0.7307 0.3069 0.3339 0.032 Uiso 1 1 calc R . . . .
C45 C 0.8071(2) 0.3881(2) 0.31720(14) 0.0239(9) Uani 1 1 d . . . . .
C46 C 0.8463(3) 0.4453(2) 0.33657(14) 0.0274(10) Uani 1 1 d . . . . .
H46 H 0.8800 0.4749 0.3186 0.033 Uiso 1 1 calc R . . . .
C47 C 0.8360(3) 0.4589(2) 0.38235(15) 0.0266(10) Uani 1 1 d . . . . .
H47 H 0.8637 0.4983 0.3950 0.032 Uiso 1 1 calc R . . . .
C48 C 0.8151(3) 0.3713(2) 0.26870(15) 0.0237(9) Uani 1 1 d . . . . .
C49 C 0.8561(3) 0.4092(2) 0.23469(14) 0.0250(9) Uani 1 1 d . . . . .
H49 H 0.8865 0.4516 0.2381 0.030 Uiso 1 1 calc R . . . .
C50 C 0.8427(3) 0.3714(2) 0.19535(15) 0.0251(10) Uani 1 1 d . . . . .
C51 C 0.8662(3) 0.3848(2) 0.14811(15) 0.0264(10) Uani 1 1 d . . . . .
C52 C 0.8471(3) 0.3372(2) 0.11356(16) 0.0351(11) Uani 1 1 d . . . . .
H52 H 0.8214 0.2936 0.1206 0.042 Uiso 1 1 calc R . . . .
C53 C 0.8657(3) 0.3537(2) 0.06907(16) 0.0340(12) Uani 1 1 d . . . . .
H53 H 0.8523 0.3205 0.0460 0.041 Uiso 1 1 calc R . . . .
C54 C 0.9233(3) 0.4586(2) 0.09017(16) 0.0346(12) Uani 1 1 d . . . . .
H54 H 0.9512 0.5009 0.0824 0.042 Uiso 1 1 calc R . . . .
C55 C 0.9070(3) 0.4459(2) 0.13553(16) 0.0340(11) Uani 1 1 d . . . . .
H55 H 0.9237 0.4790 0.1580 0.041 Uiso 1 1 calc R . . . .
C57 C 1.0333(4) 0.3518(3) -0.01357(18) 0.0386(13) Uani 1 1 d . . . . .
C58 C 1.0817(3) 0.2849(2) -0.00410(16) 0.0287(11) Uani 1 1 d . . . . .
C59 C 1.1636(3) 0.2887(2) 0.00445(17) 0.0368(12) Uani 1 1 d . . . . .
H59 H 1.1898 0.3335 0.0044 0.044 Uiso 1 1 calc R . . . .
C60 C 1.2075(3) 0.2283(2) 0.01307(16) 0.0314(11) Uani 1 1 d . . . . .
H60 H 1.2640 0.2315 0.0183 0.038 Uiso 1 1 calc R . . . .
C61 C 1.1694(3) 0.1625(2) 0.01413(15) 0.0245(10) Uani 1 1 d . . . . .
C62 C 1.0872(3) 0.1587(2) 0.00647(15) 0.0259(11) Uani 1 1 d . . . . .
H62 H 1.0602 0.1143 0.0078 0.031 Uiso 1 1 calc R . . . .
C63 C 1.0445(3) 0.2195(3) -0.00306(16) 0.0315(12) Uani 1 1 d . . . . .
H63 H 0.9882 0.2164 -0.0090 0.038 Uiso 1 1 calc R . . . .
C64 C 1.2183(3) 0.0962(2) 0.02137(14) 0.0242(10) Uani 1 1 d . . . . .
C65 C 0.9017(3) 0.5922(2) -0.00530(14) 0.0233(10) Uani 1 1 d . . . . .
C66 C 0.9500(3) 0.6585(2) 0.00182(15) 0.0226(10) Uani 1 1 d . . . . .
C67 C 1.0338(3) 0.6547(2) 0.00088(17) 0.0313(12) Uani 1 1 d . . . . .
H67 H 1.0593 0.6100 -0.0029 0.038 Uiso 1 1 calc R . . . .
C68 C 1.0803(3) 0.7147(2) 0.00534(17) 0.0318(12) Uani 1 1 d . . . . .
H68 H 1.1375 0.7116 0.0041 0.038 Uiso 1 1 calc R . . . .
C69 C 1.0428(3) 0.7800(2) 0.01172(15) 0.0234(10) Uani 1 1 d . . . . .
C70 C 0.9597(3) 0.7841(2) 0.01320(16) 0.0261(10) Uani 1 1 d . . . . .
H70 H 0.9343 0.8287 0.0180 0.031 Uiso 1 1 calc R . . . .
C71 C 0.9126(3) 0.7237(2) 0.00777(15) 0.0273(11) Uani 1 1 d . . . . .
H71 H 0.8554 0.7269 0.0081 0.033 Uiso 1 1 calc R . . . .
C72 C 1.0951(3) 0.8460(2) 0.01540(15) 0.0248(10) Uani 1 1 d . . . . .
C73 C 0.9271(3) 0.5141(2) -0.10939(15) 0.0269(10) Uani 1 1 d . . . . .
H73 H 0.9595 0.5451 -0.0916 0.032 Uiso 1 1 calc R . . . .
C74 C 0.9151(3) 0.5307(2) -0.15459(15) 0.0297(10) Uani 1 1 d . . . . .
H74 H 0.9386 0.5721 -0.1672 0.036 Uiso 1 1 calc R . . . .
C75 C 0.8680(2) 0.4860(2) -0.18147(14) 0.0229(9) Uani 1 1 d . . . . .
C76 C 0.8367(3) 0.4258(2) -0.16059(15) 0.0295(10) Uani 1 1 d . . . . .
H76 H 0.8052 0.3932 -0.1776 0.035 Uiso 1 1 calc R . . . .
C77 C 0.8512(3) 0.4137(2) -0.11532(15) 0.0294(10) Uani 1 1 d . . . . .
H77 H 0.8287 0.3724 -0.1018 0.035 Uiso 1 1 calc R . . . .
C78 C 0.8543(2) 0.5012(2) -0.22987(15) 0.0242(9) Uani 1 1 d . . . . .
C79 C 0.8159(3) 0.4640(2) -0.26376(16) 0.0277(10) Uani 1 1 d . . . . .
H79 H 0.7868 0.4208 -0.2609 0.033 Uiso 1 1 calc R . . . .
C80 C 0.8292(3) 0.5038(2) -0.30375(15) 0.0244(10) Uani 1 1 d . . . . .
C81 C 0.8106(3) 0.4880(2) -0.35196(15) 0.0261(10) Uani 1 1 d . . . . .
C82 C 0.8439(3) 0.5308(2) -0.38524(14) 0.0326(11) Uani 1 1 d . . . . .
H82 H 0.8737 0.5718 -0.3768 0.039 Uiso 1 1 calc R . . . .
C83 C 0.8341(3) 0.5145(2) -0.43018(15) 0.0346(11) Uani 1 1 d . . . . .
H83 H 0.8598 0.5439 -0.4520 0.042 Uiso 1 1 calc R . . . .
C84 C 0.7565(3) 0.4192(2) -0.41302(16) 0.0311(11) Uani 1 1 d . . . . .
H84 H 0.7246 0.3799 -0.4224 0.037 Uiso 1 1 calc R . . . .
C85 C 0.7651(3) 0.4312(3) -0.36686(16) 0.0313(11) Uani 1 1 d . . . . .
H85 H 0.7400 0.4004 -0.3455 0.038 Uiso 1 1 calc R . . . .
C86 C 0.9193(4) -0.2591(3) 0.13031(19) 0.0516(16) Uani 1 1 d D . . . .
H86 H 0.9182 -0.2088 0.1310 0.062 Uiso 1 1 calc R . . . .
C87 C 0.9984(4) -0.3658(3) 0.1317(2) 0.0559(16) Uani 1 1 d D . . . .
H87A H 0.9444 -0.3869 0.1331 0.084 Uiso 1 1 calc GR . . . .
H87B H 1.0299 -0.3808 0.1582 0.084 Uiso 1 1 calc GR . . . .
H87C H 1.0256 -0.3814 0.1039 0.084 Uiso 1 1 calc GR . . . .
C88 C 1.0658(4) -0.2491(4) 0.1333(2) 0.0614(18) Uani 1 1 d . . . . .
H88A H 1.0538 -0.1983 0.1311 0.092 Uiso 1 1 calc GR . . . .
H88B H 1.1006 -0.2631 0.1079 0.092 Uiso 1 1 calc GR . . . .
H88C H 1.0936 -0.2588 0.1620 0.092 Uiso 1 1 calc GR . . . .
C89 C 0.4349(5) -0.2565(4) 0.1060(2) 0.0326(17) Uani 0.65 1 d D . P A 1
H89 H 0.4380 -0.2063 0.1078 0.039 Uiso 0.65 1 calc R . P A 1
C90 C 0.5016(5) -0.3691(4) 0.1065(3) 0.050(2) Uani 0.65 1 d D . P A 1
H90A H 0.4455 -0.3854 0.1081 0.076 Uiso 0.65 1 calc GR . P A 1
H90B H 0.5322 -0.3888 0.1320 0.076 Uiso 0.65 1 calc GR . P A 1
H90C H 0.5258 -0.3848 0.0778 0.076 Uiso 0.65 1 calc GR . P A 1
C91 C 0.5808(5) -0.2571(5) 0.1132(3) 0.044(2) Uani 0.65 1 d D . P A 1
H91A H 0.5750 -0.2055 0.1112 0.067 Uiso 0.65 1 calc GR . P A 1
H91B H 0.6162 -0.2737 0.0888 0.067 Uiso 0.65 1 calc GR . P A 1
H91C H 0.6044 -0.2697 0.1427 0.067 Uiso 0.65 1 calc GR . P A 1
C92 C 1.1530(4) 0.1863(3) 0.13011(19) 0.0534(15) Uani 1 1 d . . . . .
H92 H 1.1526 0.1359 0.1309 0.064 Uiso 1 1 calc R . . . .
C93 C 1.0069(4) 0.1791(4) 0.1228(2) 0.069(2) Uani 1 1 d . . . . .
H93A H 1.0171 0.1283 0.1268 0.103 Uiso 1 1 calc GR . . . .
H93B H 0.9825 0.1872 0.0929 0.103 Uiso 1 1 calc GR . . . .
H93C H 0.9699 0.1957 0.1465 0.103 Uiso 1 1 calc GR . . . .
C94 C 1.0778(4) 0.2939(3) 0.1242(2) 0.0533(16) Uani 1 1 d . . . . .
H94A H 1.0445 0.3111 0.1494 0.080 Uiso 1 1 calc GR . . . .
H94B H 1.0535 0.3086 0.0953 0.080 Uiso 1 1 calc GR . . . .
H94C H 1.1323 0.3137 0.1267 0.080 Uiso 1 1 calc GR . . . .
C95 C 0.6402(3) 0.2466(3) 0.14850(17) 0.0391(13) Uani 1 1 d . . . . .
H95 H 0.6329 0.2953 0.1556 0.047 Uiso 1 1 calc R . . . .
C96 C 0.5814(4) 0.1341(3) 0.12827(18) 0.0448(14) Uani 1 1 d . . . . .
H96A H 0.6362 0.1179 0.1353 0.067 Uiso 1 1 calc GR . . . .
H96B H 0.5695 0.1251 0.0962 0.067 Uiso 1 1 calc GR . . . .
H96C H 0.5425 0.1085 0.1473 0.067 Uiso 1 1 calc GR . . . .
C97 C 0.4940(3) 0.2408(3) 0.1358(2) 0.0542(16) Uani 1 1 d . . . . .
H97A H 0.4974 0.2919 0.1417 0.081 Uiso 1 1 calc GR . . . .
H97B H 0.4601 0.2185 0.1591 0.081 Uiso 1 1 calc GR . . . .
H97C H 0.4702 0.2327 0.1058 0.081 Uiso 1 1 calc GR . . . .
C89A C 0.4391(11) -0.3206(9) 0.0993(5) 0.055(5) Uani 0.35 1 d D . P B 2
H89A H 0.4440 -0.3702 0.0943 0.066 Uiso 0.35 1 calc R . P B 2
C90A C 0.5877(9) -0.3145(11) 0.1120(6) 0.064(5) Uani 0.35 1 d D . P A 2
H90D H 0.5907 -0.3638 0.1017 0.096 Uiso 0.35 1 calc GR . P A 2
H90E H 0.6061 -0.3114 0.1435 0.096 Uiso 0.35 1 calc GR . P A 2
H90F H 0.6223 -0.2849 0.0927 0.096 Uiso 0.35 1 calc GR . P A 2
C91A C 0.5008(10) -0.2077(7) 0.1125(5) 0.047(4) Uani 0.35 1 d D . P A 2
H91D H 0.4925 -0.1873 0.0822 0.070 Uiso 0.35 1 calc GR . P A 2
H91E H 0.5520 -0.1904 0.1251 0.070 Uiso 0.35 1 calc GR . P A 2
H91F H 0.4562 -0.1937 0.1325 0.070 Uiso 0.35 1 calc GR . P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0215(3) 0.0158(2) 0.0286(3) -0.0015(2) 0.0009(3) 0.0002(2)
Zn2 0.0227(3) 0.0168(2) 0.0288(3) -0.0012(2) 0.0031(2) -0.0001(2)
Zn3 0.0205(3) 0.0166(2) 0.0259(3) 0.0001(2) 0.0000(2) 0.0001(2)
Zn4 0.0219(3) 0.0159(2) 0.0275(3) 0.0007(2) 0.0015(2) 0.0003(2)
O1 0.0344(19) 0.0168(15) 0.044(2) -0.0030(15) 0.0034(16) 0.0029(14)
O2 0.0255(18) 0.0268(16) 0.0374(19) 0.0022(15) 0.0063(15) 0.0065(15)
O3 0.0277(18) 0.0241(16) 0.0354(19) 0.0014(14) 0.0034(15) 0.0076(14)
O4 0.039(2) 0.0169(16) 0.0365(19) -0.0028(13) 0.0043(15) 0.0020(14)
O5 0.0213(19) 0.042(2) 0.047(2) 0.0019(16) -0.0005(16) 0.0066(15)
O6 0.0370(19) 0.0175(15) 0.048(2) 0.0039(15) 0.0097(17) 0.0044(14)
O7 0.051(3) 0.0204(19) 0.110(4) 0.008(2) -0.015(3) -0.0003(18)
O8 0.036(2) 0.0286(17) 0.050(2) 0.0090(16) 0.0073(18) 0.0132(16)
O9 0.057(3) 0.038(2) 0.032(2) 0.0007(16) -0.0007(18) 0.0266(19)
O10 0.074(3) 0.0214(19) 0.087(3) 0.004(2) 0.010(2) 0.012(2)
O11 0.0238(18) 0.048(2) 0.042(2) 0.0060(17) -0.0015(16) 0.0102(16)
O12 0.042(2) 0.0184(15) 0.0294(18) 0.0011(12) 0.0053(14) 0.0080(14)
O13 0.036(2) 0.0176(16) 0.047(2) -0.0001(14) -0.0126(16) -0.0019(15)
O14 0.0195(18) 0.0382(19) 0.0406(19) 0.0018(16) -0.0032(15) -0.0074(15)
O15 0.033(2) 0.0299(17) 0.043(2) -0.0078(15) 0.0090(16) -0.0136(16)
O16 0.046(2) 0.0195(17) 0.050(2) -0.0026(15) -0.0181(18) 0.0022(16)
O17 0.035(2) 0.0375(19) 0.043(2) -0.0018(16) -0.0037(17) -0.0049(18)
O18 0.051(3) 0.053(2) 0.062(3) -0.012(2) -0.004(2) 0.004(2)
O19 0.042(7) 0.040(7) 0.038(7) -0.003(6) 0.005(4) -0.006(4)
O20 0.041(2) 0.048(2) 0.062(3) -0.002(2) -0.008(2) -0.006(2)
O19A 0.023(10) 0.06(2) 0.049(14) -0.014(12) -0.014(9) -0.009(8)
N1 0.025(2) 0.0216(18) 0.027(2) 0.0012(15) -0.0012(16) -0.0008(16)
N2 0.028(2) 0.044(2) 0.028(2) 0.0035(18) 0.0011(19) 0.004(2)
N3 0.029(2) 0.047(2) 0.029(2) 0.0041(19) 0.0039(19) 0.009(2)
N4 0.036(2) 0.025(2) 0.033(2) 0.0031(17) -0.0008(18) 0.0025(18)
N5 0.027(2) 0.0221(18) 0.031(2) -0.0007(16) 0.0032(17) -0.0014(17)
N6 0.033(2) 0.037(2) 0.025(2) 0.0078(17) -0.0005(17) 0.0081(19)
N7 0.037(2) 0.042(2) 0.026(2) 0.0051(18) 0.0009(18) 0.009(2)
N8 0.028(2) 0.027(2) 0.027(2) 0.0053(16) 0.0009(16) 0.0027(17)
N9 0.023(2) 0.0224(19) 0.0241(19) -0.0019(15) -0.0008(16) 0.0002(16)
N10 0.029(2) 0.030(2) 0.028(2) -0.0038(16) 0.0008(18) -0.0061(18)
N11 0.030(2) 0.028(2) 0.025(2) -0.0050(16) -0.0006(17) -0.0046(18)
N12 0.035(2) 0.0258(19) 0.027(2) -0.0036(16) 0.0036(18) 0.0005(18)
N13 0.024(2) 0.0229(19) 0.027(2) 0.0030(15) 0.0015(16) 0.0020(16)
N14 0.034(2) 0.0222(18) 0.026(2) 0.0010(16) -0.0035(17) 0.0008(19)
N15 0.036(2) 0.0265(19) 0.025(2) 0.0013(17) -0.0032(17) 0.0003(18)
N16 0.025(2) 0.0241(19) 0.029(2) 0.0015(15) -0.0023(17) 0.0005(16)
N17 0.035(2) 0.034(2) 0.036(2) -0.0008(18) -0.010(2) 0.002(2)
N18 0.038(3) 0.043(3) 0.045(3) -0.004(2) 0.000(2) -0.004(2)
N20 0.041(3) 0.039(2) 0.040(3) 0.000(2) -0.008(2) -0.004(2)
C1 0.032(3) 0.025(2) 0.031(3) 0.0010(19) 0.001(2) 0.006(2)
C2 0.026(3) 0.033(3) 0.034(3) -0.005(2) 0.004(2) 0.007(2)
C3 0.023(2) 0.027(2) 0.026(2) 0.0008(18) -0.005(2) -0.007(2)
C4 0.032(3) 0.023(2) 0.032(2) 0.0015(18) -0.002(2) 0.002(2)
C5 0.028(3) 0.024(2) 0.037(3) -0.002(2) 0.002(2) 0.002(2)
C6 0.023(2) 0.033(2) 0.027(2) -0.002(2) -0.001(2) -0.005(2)
C7 0.028(3) 0.024(2) 0.036(3) -0.0012(19) -0.002(2) -0.0030(19)
C8 0.027(3) 0.029(2) 0.034(3) 0.001(2) 0.002(2) -0.006(2)
C9 0.024(3) 0.032(3) 0.032(3) 0.001(2) 0.000(2) -0.008(2)
C10 0.053(4) 0.031(3) 0.031(3) -0.005(2) 0.000(2) 0.003(3)
C11 0.048(3) 0.024(2) 0.035(3) 0.002(2) -0.002(2) 0.007(2)
C12 0.048(3) 0.031(3) 0.028(3) 0.000(2) 0.002(2) 0.010(2)
C13 0.039(3) 0.034(3) 0.036(3) 0.006(2) 0.003(2) 0.011(2)
C14 0.033(3) 0.019(2) 0.021(2) 0.0020(18) 0.005(2) 0.005(2)
C15 0.027(3) 0.018(2) 0.024(2) -0.0003(18) 0.003(2) 0.0016(19)
C16 0.017(2) 0.025(2) 0.046(3) 0.000(2) 0.004(2) 0.0006(19)
C17 0.025(3) 0.017(2) 0.046(3) -0.004(2) 0.000(2) 0.000(2)
C18 0.024(2) 0.021(2) 0.018(2) 0.0024(17) -0.0019(18) -0.0004(19)
C19 0.025(3) 0.024(2) 0.026(2) 0.0019(18) 0.000(2) -0.002(2)
C20 0.028(2) 0.017(2) 0.029(2) 0.0003(18) 0.001(2) -0.0022(19)
C21 0.028(2) 0.025(2) 0.0131(19) 0.0032(17) -0.005(2) -0.001(2)
C22 0.039(3) 0.029(2) 0.031(3) 0.003(2) 0.005(2) 0.007(2)
C23 0.035(3) 0.033(3) 0.035(3) 0.001(2) 0.007(2) 0.008(2)
C24 0.022(2) 0.029(2) 0.029(2) 0.0009(19) 0.0015(19) -0.006(2)
C25 0.027(3) 0.031(3) 0.039(3) 0.006(2) 0.000(2) 0.004(2)
C26 0.027(3) 0.031(3) 0.035(3) -0.001(2) 0.003(2) 0.005(2)
C27 0.023(2) 0.030(2) 0.031(2) 0.001(2) 0.001(2) -0.002(2)
C28 0.023(2) 0.036(3) 0.029(2) 0.003(2) 0.004(2) 0.009(2)
C29 0.028(3) 0.035(2) 0.026(2) 0.005(2) -0.001(2) -0.001(2)
C30 0.028(3) 0.030(2) 0.030(3) 0.006(2) 0.003(2) 0.001(2)
C31 0.026(3) 0.034(3) 0.030(3) 0.002(2) 0.004(2) 0.002(2)
C32 0.027(3) 0.031(2) 0.035(3) 0.004(2) 0.004(2) 0.004(2)
C33 0.029(3) 0.045(3) 0.032(3) 0.006(2) 0.006(2) 0.009(2)
C34 0.032(3) 0.042(3) 0.037(3) 0.009(2) -0.001(2) 0.015(2)
C35 0.036(3) 0.032(3) 0.031(3) 0.002(2) -0.004(2) 0.003(2)
C36 0.029(3) 0.020(2) 0.033(3) 0.0012(19) 0.003(2) 0.003(2)
C37 0.034(3) 0.025(2) 0.050(3) 0.003(2) -0.003(2) -0.008(2)
C38 0.019(2) 0.026(2) 0.037(3) 0.0007(19) 0.001(2) -0.002(2)
C39 0.026(3) 0.021(2) 0.022(2) 0.0002(17) -0.0001(19) 0.002(2)
C40 0.024(3) 0.022(2) 0.040(3) 0.003(2) -0.001(2) -0.004(2)
C41 0.019(3) 0.027(2) 0.045(3) 0.001(2) 0.001(2) 0.005(2)
C42 0.023(2) 0.025(2) 0.019(2) -0.0005(17) 0.000(2) 0.002(2)
C43 0.025(3) 0.021(2) 0.036(3) -0.0013(19) 0.001(2) -0.0029(19)
C44 0.026(3) 0.025(2) 0.030(3) -0.0028(19) -0.0009(19) -0.0024(19)
C45 0.021(2) 0.023(2) 0.028(2) -0.0023(18) -0.0011(18) 0.0017(19)
C46 0.030(3) 0.024(2) 0.027(2) 0.0031(19) 0.004(2) -0.001(2)
C47 0.028(3) 0.019(2) 0.033(3) -0.0021(18) -0.001(2) -0.0037(19)
C48 0.022(2) 0.024(2) 0.025(2) -0.0021(19) 0.0019(19) 0.0032(18)
C49 0.026(2) 0.024(2) 0.025(2) -0.0028(19) -0.003(2) 0.0010(19)
C50 0.020(2) 0.023(2) 0.032(2) -0.0020(18) 0.002(2) 0.004(2)
C51 0.023(3) 0.027(2) 0.029(2) 0.000(2) 0.0018(19) 0.003(2)
C52 0.046(3) 0.027(2) 0.032(3) 0.003(2) 0.001(2) -0.007(2)
C53 0.048(3) 0.024(2) 0.030(3) -0.004(2) 0.000(2) -0.005(2)
C54 0.040(3) 0.028(2) 0.036(3) -0.002(2) 0.002(2) -0.010(2)
C55 0.048(3) 0.028(2) 0.026(2) -0.009(2) 0.001(2) -0.008(2)
C57 0.054(4) 0.032(3) 0.030(3) 0.003(2) 0.011(3) 0.020(3)
C58 0.033(3) 0.024(2) 0.029(3) 0.0034(19) 0.002(2) 0.007(2)
C59 0.043(3) 0.018(2) 0.049(3) 0.001(2) 0.006(3) -0.003(2)
C60 0.023(2) 0.033(3) 0.038(3) -0.003(2) 0.002(2) -0.002(2)
C61 0.031(3) 0.024(2) 0.018(2) 0.0004(18) -0.005(2) 0.003(2)
C62 0.027(3) 0.021(2) 0.030(3) 0.0000(19) 0.002(2) -0.001(2)
C63 0.027(3) 0.033(3) 0.034(3) 0.001(2) 0.000(2) 0.010(2)
C64 0.031(3) 0.027(2) 0.014(2) -0.0014(18) -0.001(2) 0.006(2)
C65 0.028(3) 0.025(2) 0.017(2) 0.0033(17) 0.0019(19) -0.003(2)
C66 0.023(3) 0.022(2) 0.023(2) 0.0006(18) -0.0029(19) -0.002(2)
C67 0.024(3) 0.018(2) 0.052(3) -0.003(2) -0.003(2) 0.003(2)
C68 0.023(3) 0.027(2) 0.046(3) -0.006(2) 0.002(2) 0.002(2)
C69 0.027(2) 0.019(2) 0.025(2) 0.0002(18) -0.001(2) -0.0056(19)
C70 0.027(3) 0.017(2) 0.035(3) -0.001(2) 0.000(2) 0.004(2)
C71 0.020(2) 0.029(2) 0.033(3) 0.002(2) -0.001(2) 0.003(2)
C72 0.032(3) 0.026(2) 0.016(2) -0.0008(19) -0.007(2) -0.007(2)
C73 0.026(2) 0.025(2) 0.030(2) -0.0012(19) 0.001(2) -0.006(2)
C74 0.032(3) 0.026(2) 0.031(3) 0.0044(19) 0.002(2) -0.005(2)
C75 0.019(2) 0.024(2) 0.026(2) 0.0004(18) 0.0035(17) 0.0037(18)
C76 0.029(3) 0.027(2) 0.032(3) -0.0024(19) 0.002(2) -0.002(2)
C77 0.032(3) 0.025(2) 0.032(3) 0.0044(19) 0.007(2) -0.003(2)
C78 0.016(2) 0.023(2) 0.033(2) -0.0004(19) 0.002(2) 0.0066(18)
C79 0.022(2) 0.027(2) 0.034(3) 0.001(2) 0.000(2) 0.0007(18)
C80 0.019(2) 0.027(2) 0.028(2) -0.0005(18) 0.0007(19) 0.0056(19)
C81 0.023(2) 0.027(2) 0.029(2) 0.0003(19) -0.0030(19) 0.004(2)
C82 0.040(3) 0.029(2) 0.029(2) 0.0063(19) -0.010(2) -0.012(2)
C83 0.041(3) 0.032(2) 0.031(3) 0.006(2) -0.006(2) -0.013(2)
C84 0.034(3) 0.028(2) 0.031(3) -0.003(2) -0.001(2) -0.008(2)
C85 0.030(3) 0.034(3) 0.029(3) -0.002(2) 0.004(2) -0.005(2)
C86 0.072(5) 0.038(3) 0.044(4) 0.002(3) -0.011(3) 0.000(3)
C87 0.065(4) 0.043(3) 0.060(4) -0.006(3) -0.005(3) 0.005(3)
C88 0.059(4) 0.074(4) 0.051(4) 0.004(3) -0.008(3) -0.020(4)
C89 0.047(5) 0.027(4) 0.024(4) 0.001(3) -0.002(4) -0.007(4)
C90 0.050(6) 0.030(4) 0.071(6) -0.001(4) -0.009(5) 0.002(4)
C91 0.041(5) 0.052(5) 0.040(5) -0.011(4) -0.007(4) -0.012(5)
C92 0.075(5) 0.038(3) 0.047(3) -0.007(3) 0.000(4) -0.004(4)
C93 0.061(4) 0.087(5) 0.059(4) -0.002(4) -0.004(3) -0.030(4)
C94 0.052(4) 0.054(4) 0.053(4) -0.003(3) 0.001(3) 0.006(3)
C95 0.056(4) 0.027(3) 0.034(3) -0.001(2) 0.000(3) -0.004(3)
C96 0.053(4) 0.035(3) 0.046(3) -0.001(2) -0.014(3) -0.007(3)
C97 0.045(4) 0.059(4) 0.059(4) 0.000(3) -0.005(3) 0.009(3)
C89A 0.084(15) 0.047(11) 0.034(9) -0.003(8) -0.002(10) -0.023(11)
C90A 0.059(13) 0.083(14) 0.051(11) -0.006(11) -0.011(10) 0.003(12)
C91A 0.051(10) 0.055(10) 0.034(9) -0.009(7) -0.002(8) -0.004(8)

_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 2.014(3) . ?
Zn1 O3 2.063(3) 4_645 ?
Zn1 O4 2.486(3) 4_645 ?
Zn1 O5 2.004(3) . ?
Zn1 N1 2.122(4) . ?
Zn1 N8 2.169(4) 2_655 ?
Zn1 C14 2.597(4) 4_645 ?
Zn2 O2 2.035(3) . ?
Zn2 O6 1.973(3) . ?
Zn2 O8 1.968(3) 4_755 ?
Zn2 N4 2.203(4) 2_655 ?
Zn2 N5 2.154(4) . ?
Zn3 O12 2.039(3) 4_755 ?
Zn3 O14 2.005(3) 2_665 ?
Zn3 O15 2.044(3) 4_745 ?
Zn3 N9 2.153(3) . ?
Zn3 N16 2.179(4) 1_556 ?
Zn4 O9 2.000(3) . ?
Zn4 O11 2.014(3) 3_455 ?
Zn4 O13 1.981(3) . ?
Zn4 N12 2.207(4) . ?
Zn4 N13 2.170(4) . ?
O1 C21 1.264(5) . ?
O2 C21 1.234(5) . ?
O3 Zn1 2.063(3) 4_655 ?
O3 C14 1.278(5) . ?
O4 Zn1 2.486(3) 4_655 ?
O4 C14 1.246(5) . ?
O5 C42 1.232(5) . ?
O6 C42 1.257(5) . ?
O7 C35 1.227(6) . ?
O8 Zn2 1.968(3) 4_745 ?
O8 C35 1.275(6) . ?
O9 C57 1.251(7) . ?
O10 C57 1.239(6) . ?
O11 Zn4 2.014(3) 3 ?
O11 C64 1.243(5) . ?
O12 Zn3 2.039(3) 4_745 ?
O12 C64 1.258(5) . ?
O13 C65 1.254(5) . ?
O14 Zn3 2.005(3) 2_664 ?
O14 C65 1.239(5) . ?
O15 Zn3 2.044(3) 4_755 ?
O15 C72 1.256(6) . ?
O16 C72 1.243(5) . ?
O17 C95 1.228(6) . ?
O18 C92 1.232(7) . ?
O19 C89 1.235(15) . ?
O20 C86 1.229(7) . ?
O19A C89A 1.22(2) . ?
N1 C1 1.337(5) . ?
N1 C5 1.341(5) . ?
N2 N3 1.332(5) . ?
N2 C6 1.356(6) . ?
N3 H3 0.8800 . ?
N3 C8 1.360(6) . ?
N4 Zn2 2.203(4) 2_654 ?
N4 C11 1.327(6) . ?
N4 C12 1.341(6) . ?
N5 C22 1.344(6) . ?
N5 C26 1.342(6) . ?
N6 H6 0.8800 . ?
N6 N7 1.334(5) . ?
N6 C27 1.364(6) . ?
N7 C29 1.333(6) . ?
N8 Zn1 2.169(4) 2_654 ?
N8 C32 1.328(6) . ?
N8 C33 1.346(6) . ?
N9 C43 1.351(5) . ?
N9 C47 1.339(5) . ?
N10 N11 1.339(5) . ?
N10 C48 1.335(5) . ?
N11 H11A 0.8800 . ?
N11 C50 1.359(5) . ?
N12 C53 1.349(6) . ?
N12 C54 1.331(6) . ?
N13 C73 1.339(5) . ?
N13 C77 1.339(6) . ?
N14 H14 0.8800 . ?
N14 N15 1.341(5) . ?
N14 C78 1.358(5) . ?
N15 C80 1.341(5) . ?
N16 Zn3 2.179(4) 1_554 ?
N16 C83 1.343(5) . ?
N16 C84 1.336(6) . ?
N17 C95 1.320(6) . ?
N17 C96 1.457(6) . ?
N17 C97 1.466(6) . ?
N18 C92 1.319(7) . ?
N18 C93 1.444(7) . ?
N18 C94 1.444(7) . ?
N19 C89 1.300(8) . ?
N19 C90 1.504(8) . ?
N19 C91 1.422(8) . ?
N19 C89A 1.251(15) . ?
N19 C90A 1.473(14) . ?
N19 C91A 1.546(13) . ?
N20 C86 1.320(7) . ?
N20 C87 1.456(6) . ?
N20 C88 1.441(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C3 C4 1.394(6) . ?
C3 C6 1.463(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 C9 1.468(6) . ?
C9 C10 1.379(6) . ?
C9 C13 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 H13 0.9500 . ?
C14 Zn1 2.597(4) 4_655 ?
C14 C15 1.501(6) . ?
C15 C16 1.387(6) . ?
C15 C20 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(6) . ?
C18 C19 1.404(6) . ?
C18 C21 1.507(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.367(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(6) . ?
C24 C25 1.389(6) . ?
C24 C27 1.452(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 C30 1.478(6) . ?
C30 C31 1.387(6) . ?
C30 C34 1.400(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.367(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.508(6) . ?
C36 C37 1.375(7) . ?
C36 C41 1.399(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(6) . ?
C39 C40 1.381(6) . ?
C39 C42 1.502(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(6) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.370(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(6) . ?
C45 C46 1.382(6) . ?
C45 C48 1.468(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(6) . ?
C50 C51 1.466(6) . ?
C51 C52 1.393(6) . ?
C51 C55 1.386(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.383(6) . ?
C55 H55 0.9500 . ?
C57 C58 1.522(6) . ?
C58 C59 1.380(7) . ?
C58 C63 1.379(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(6) . ?
C61 C62 1.381(7) . ?
C61 C64 1.505(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(6) . ?
C63 H63 0.9500 . ?
C65 C66 1.500(6) . ?
C66 C67 1.388(6) . ?
C66 C71 1.388(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(6) . ?
C69 C70 1.379(6) . ?
C69 C72 1.521(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(6) . ?
C71 H71 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.381(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(6) . ?
C75 C76 1.391(6) . ?
C75 C78 1.471(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.373(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.413(6) . ?
C80 C81 1.482(6) . ?
C81 C82 1.384(6) . ?
C81 C85 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.368(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.385(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C89A H89A 0.9500 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 146.02(12) . 4_645 ?
O1 Zn1 O4 88.92(11) . 4_645 ?
O1 Zn1 N1 89.81(14) . . ?
O1 Zn1 N8 85.74(14) . 2_655 ?
O1 Zn1 C14 116.99(14) . 4_645 ?
O3 Zn1 O4 57.12(11) 4_645 4_645 ?
O3 Zn1 N1 93.27(13) 4_645 . ?
O3 Zn1 N8 90.62(13) 4_645 2_655 ?
O3 Zn1 C14 29.06(13) 4_645 4_645 ?
O4 Zn1 C14 28.28(12) 4_645 4_645 ?
O5 Zn1 O1 116.88(14) . . ?
O5 Zn1 O3 96.60(13) . 4_645 ?
O5 Zn1 O4 152.80(12) . 4_645 ?
O5 Zn1 N1 94.66(14) . . ?
O5 Zn1 N8 87.05(14) . 2_655 ?
O5 Zn1 C14 124.80(14) . 4_645 ?
N1 Zn1 O4 93.85(12) . 4_645 ?
N1 Zn1 N8 175.54(14) . 2_655 ?
N1 Zn1 C14 96.68(13) . 4_645 ?
N8 Zn1 O4 86.43(12) 2_655 4_645 ?
N8 Zn1 C14 85.67(13) 2_655 4_645 ?
O2 Zn2 N4 86.59(13) . 2_655 ?
O2 Zn2 N5 88.42(13) . . ?
O6 Zn2 O2 132.61(13) . . ?
O6 Zn2 N4 94.09(14) . 2_655 ?
O6 Zn2 N5 91.78(14) . . ?
O8 Zn2 O2 100.74(14) 4_755 . ?
O8 Zn2 O6 126.65(14) 4_755 . ?
O8 Zn2 N4 87.23(14) 4_755 2_655 ?
O8 Zn2 N5 90.38(14) 4_755 . ?
N5 Zn2 N4 173.97(14) . 2_655 ?
O12 Zn3 O15 141.45(13) 4_755 4_745 ?
O12 Zn3 N9 88.34(12) 4_755 . ?
O12 Zn3 N16 88.84(12) 4_755 1_556 ?
O14 Zn3 O12 126.99(13) 2_665 4_755 ?
O14 Zn3 O15 91.55(14) 2_665 4_745 ?
O14 Zn3 N9 92.07(14) 2_665 . ?
O14 Zn3 N16 92.69(14) 2_665 1_556 ?
O15 Zn3 N9 89.81(13) 4_745 . ?
O15 Zn3 N16 90.01(13) 4_745 1_556 ?
N9 Zn3 N16 175.24(14) . 1_556 ?
O9 Zn4 O11 95.96(16) . 3_455 ?
O9 Zn4 N12 88.13(14) . . ?
O9 Zn4 N13 94.40(13) . . ?
O11 Zn4 N12 85.35(15) 3_455 . ?
O11 Zn4 N13 88.19(14) 3_455 . ?
O13 Zn4 O9 136.53(15) . . ?
O13 Zn4 O11 126.96(14) . 3_455 ?
O13 Zn4 N12 88.87(14) . . ?
O13 Zn4 N13 93.54(13) . . ?
N13 Zn4 N12 173.27(14) . . ?
C21 O1 Zn1 135.1(3) . . ?
C21 O2 Zn2 145.3(3) . . ?
C14 O3 Zn1 99.3(3) . 4_655 ?
C14 O4 Zn1 80.8(3) . 4_655 ?
C42 O5 Zn1 154.7(3) . . ?
C42 O6 Zn2 124.8(3) . . ?
C35 O8 Zn2 117.3(3) . 4_745 ?
C57 O9 Zn4 106.3(3) . . ?
C64 O11 Zn4 154.1(3) . 3 ?
C64 O12 Zn3 128.4(3) . 4_745 ?
C65 O13 Zn4 130.7(3) . . ?
C65 O14 Zn3 152.8(3) . 2_664 ?
C72 O15 Zn3 103.7(3) . 4_755 ?
C1 N1 Zn1 120.7(3) . . ?
C1 N1 C5 116.9(4) . . ?
C5 N1 Zn1 122.4(3) . . ?
N3 N2 C6 104.5(4) . . ?
N2 N3 H3 123.3 . . ?
N2 N3 C8 113.3(4) . . ?
C8 N3 H3 123.3 . . ?
C11 N4 Zn2 131.0(3) . 2_654 ?
C11 N4 C12 116.3(4) . . ?
C12 N4 Zn2 112.7(3) . 2_654 ?
C22 N5 Zn2 121.5(3) . . ?
C26 N5 Zn2 122.0(3) . . ?
C26 N5 C22 116.2(4) . . ?
N7 N6 H6 123.3 . . ?
N7 N6 C27 113.3(4) . . ?
C27 N6 H6 123.3 . . ?
C29 N7 N6 104.8(4) . . ?
C32 N8 Zn1 125.5(3) . 2_654 ?
C32 N8 C33 117.6(4) . . ?
C33 N8 Zn1 116.4(3) . 2_654 ?
C43 N9 Zn3 121.2(3) . . ?
C47 N9 Zn3 122.1(3) . . ?
C47 N9 C43 116.4(4) . . ?
C48 N10 N11 104.5(4) . . ?
N10 N11 H11A 123.4 . . ?
N10 N11 C50 113.1(4) . . ?
C50 N11 H11A 123.4 . . ?
C53 N12 Zn4 116.0(3) . . ?
C54 N12 Zn4 126.9(3) . . ?
C54 N12 C53 116.7(4) . . ?
C73 N13 Zn4 123.0(3) . . ?
C77 N13 Zn4 120.1(3) . . ?
C77 N13 C73 116.7(4) . . ?
N15 N14 H14 123.6 . . ?
N15 N14 C78 112.8(4) . . ?
C78 N14 H14 123.6 . . ?
N14 N15 C80 105.0(4) . . ?
C83 N16 Zn3 119.3(3) . 1_554 ?
C84 N16 Zn3 124.9(3) . 1_554 ?
C84 N16 C83 115.6(4) . . ?
C95 N17 C96 120.2(4) . . ?
C95 N17 C97 123.1(5) . . ?
C96 N17 C97 116.7(4) . . ?
C92 N18 C93 123.3(5) . . ?
C92 N18 C94 119.6(5) . . ?
C94 N18 C93 117.1(5) . . ?
C89 N19 C90 117.1(6) . . ?
C89 N19 C91 126.0(6) . . ?
C91 N19 C90 116.9(6) . . ?
C89A N19 C90A 132.0(13) . . ?
C89A N19 C91A 117.3(11) . . ?
C90A N19 C91A 110.1(11) . . ?
C86 N20 C87 119.6(5) . . ?
C86 N20 C88 123.6(5) . . ?
C88 N20 C87 116.8(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C6 120.9(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C6 122.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.0(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 C3 118.8(4) . . ?
N2 C6 C7 110.7(4) . . ?
C7 C6 C3 130.2(4) . . ?
C6 C7 H7 127.4 . . ?
C8 C7 C6 105.3(4) . . ?
C8 C7 H7 127.4 . . ?
N3 C8 C7 106.1(4) . . ?
N3 C8 C9 121.2(4) . . ?
C7 C8 C9 132.3(5) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 C13 117.3(4) . . ?
C13 C9 C8 120.4(4) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
N4 C11 C10 123.9(4) . . ?
N4 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N4 C12 H12 118.2 . . ?
N4 C12 C13 123.6(4) . . ?
C13 C12 H12 118.2 . . ?
C9 C13 H13 120.2 . . ?
C12 C13 C9 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
O3 C14 Zn1 51.6(2) . 4_655 ?
O3 C14 C15 117.3(4) . . ?
O4 C14 Zn1 70.9(2) . 4_655 ?
O4 C14 O3 121.8(4) . . ?
O4 C14 C15 120.8(4) . . ?
C15 C14 Zn1 164.5(3) . 4_655 ?
C16 C15 C14 118.9(4) . . ?
C20 C15 C14 121.2(4) . . ?
C20 C15 C16 119.8(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 C21 120.3(4) . . ?
C19 C18 C21 120.2(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.9(4) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O1 C21 C18 115.4(4) . . ?
O2 C21 O1 126.0(4) . . ?
O2 C21 C18 118.6(4) . . ?
N5 C22 H22 118.0 . . ?
N5 C22 C23 124.0(4) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C27 121.6(4) . . ?
C25 C24 C23 116.6(4) . . ?
C25 C24 C27 121.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
N5 C26 C25 123.5(4) . . ?
N5 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N6 C27 C24 121.5(4) . . ?
N6 C27 C28 104.7(4) . . ?
C28 C27 C24 133.8(4) . . ?
C27 C28 H28 127.0 . . ?
C27 C28 C29 106.0(4) . . ?
C29 C28 H28 127.0 . . ?
N7 C29 C28 111.1(4) . . ?
N7 C29 C30 116.9(4) . . ?
C28 C29 C30 131.9(4) . . ?
C31 C30 C29 125.0(4) . . ?
C31 C30 C34 116.5(4) . . ?
C34 C30 C29 118.5(4) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
N8 C32 C31 122.8(4) . . ?
N8 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N8 C33 H33 118.5 . . ?
N8 C33 C34 123.1(4) . . ?
C34 C33 H33 118.5 . . ?
C30 C34 H34 120.0 . . ?
C33 C34 C30 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
O7 C35 O8 125.2(5) . . ?
O7 C35 C36 120.2(5) . . ?
O8 C35 C36 114.6(4) . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 C41 119.6(4) . . ?
C41 C36 C35 119.6(4) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.1(4) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C42 120.0(4) . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 C42 119.6(4) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 120.2 . . ?
C40 C41 C36 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
O5 C42 O6 124.6(4) . . ?
O5 C42 C39 118.8(4) . . ?
O6 C42 C39 116.5(4) . . ?
N9 C43 H43 118.4 . . ?
N9 C43 C44 123.1(4) . . ?
C44 C43 H43 118.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C48 121.1(4) . . ?
C46 C45 C44 117.1(4) . . ?
C46 C45 C48 121.8(4) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.3(4) . . ?
C47 C46 H46 120.4 . . ?
N9 C47 C46 124.1(4) . . ?
N9 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
N10 C48 C45 119.7(4) . . ?
N10 C48 C49 111.5(4) . . ?
C49 C48 C45 128.8(4) . . ?
C48 C49 H49 127.5 . . ?
C50 C49 C48 105.0(4) . . ?
C50 C49 H49 127.5 . . ?
N11 C50 C49 105.9(4) . . ?
N11 C50 C51 122.3(4) . . ?
C49 C50 C51 131.7(4) . . ?
C52 C51 C50 121.4(4) . . ?
C55 C51 C50 121.8(4) . . ?
C55 C51 C52 116.9(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
N12 C53 C52 123.1(4) . . ?
N12 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
N12 C54 H54 118.2 . . ?
N12 C54 C55 123.7(4) . . ?
C55 C54 H54 118.2 . . ?
C51 C55 H55 120.1 . . ?
C54 C55 C51 119.7(4) . . ?
C54 C55 H55 120.1 . . ?
O9 C57 C58 116.1(5) . . ?
O10 C57 O9 124.7(5) . . ?
O10 C57 C58 119.1(5) . . ?
C59 C58 C57 120.5(5) . . ?
C63 C58 C57 120.7(5) . . ?
C63 C58 C59 118.8(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C64 120.0(4) . . ?
C62 C61 C60 119.3(4) . . ?
C62 C61 C64 120.7(4) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.3(5) . . ?
C62 C63 H63 119.3 . . ?
O11 C64 O12 125.5(4) . . ?
O11 C64 C61 117.1(4) . . ?
O12 C64 C61 117.4(4) . . ?
O13 C65 C66 116.1(4) . . ?
O14 C65 O13 126.2(4) . . ?
O14 C65 C66 117.7(4) . . ?
C67 C66 C65 119.2(4) . . ?
C71 C66 C65 121.3(4) . . ?
C71 C66 C67 119.5(4) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(4) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.4(4) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 C72 118.8(4) . . ?
C70 C69 C68 119.9(4) . . ?
C70 C69 C72 121.3(4) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(4) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 C70 119.5(4) . . ?
C66 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
O15 C72 C69 117.0(4) . . ?
O16 C72 O15 123.4(4) . . ?
O16 C72 C69 119.7(4) . . ?
N13 C73 H73 118.2 . . ?
N13 C73 C74 123.6(4) . . ?
C74 C73 H73 118.2 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.4(4) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C78 121.2(4) . . ?
C76 C75 C74 116.8(4) . . ?
C76 C75 C78 121.9(4) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(4) . . ?
C77 C76 H76 120.0 . . ?
N13 C77 C76 123.5(4) . . ?
N13 C77 H77 118.3 . . ?
C76 C77 H77 118.3 . . ?
N14 C78 C75 121.1(4) . . ?
N14 C78 C79 106.4(4) . . ?
C79 C78 C75 132.4(4) . . ?
C78 C79 H79 127.4 . . ?
C78 C79 C80 105.1(4) . . ?
C80 C79 H79 127.4 . . ?
N15 C80 C79 110.8(4) . . ?
N15 C80 C81 117.7(4) . . ?
C79 C80 C81 131.2(4) . . ?
C82 C81 C80 118.6(4) . . ?
C85 C81 C80 124.9(4) . . ?
C85 C81 C82 116.4(4) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
N16 C83 C82 123.8(4) . . ?
N16 C83 H83 118.1 . . ?
C82 C83 H83 118.1 . . ?
N16 C84 H84 118.0 . . ?
N16 C84 C85 124.0(4) . . ?
C85 C84 H84 118.0 . . ?
C81 C85 C84 119.6(4) . . ?
C81 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
O20 C86 N20 127.7(5) . . ?
O20 C86 H86 116.2 . . ?
N20 C86 H86 116.2 . . ?
N20 C87 H87A 109.5 . . ?
N20 C87 H87B 109.5 . . ?
N20 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N20 C88 H88A 109.5 . . ?
N20 C88 H88B 109.5 . . ?
N20 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O19 C89 N19 129.6(11) . . ?
O19 C89 H89 115.2 . . ?
N19 C89 H89 115.2 . . ?
N19 C90 H90A 109.5 . . ?
N19 C90 H90B 109.5 . . ?
N19 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N19 C91 H91A 109.5 . . ?
N19 C91 H91B 109.5 . . ?
N19 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O18 C92 N18 127.6(5) . . ?
O18 C92 H92 116.2 . . ?
N18 C92 H92 116.2 . . ?
N18 C93 H93A 109.5 . . ?
N18 C93 H93B 109.5 . . ?
N18 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N18 C94 H94A 109.5 . . ?
N18 C94 H94B 109.5 . . ?
N18 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O17 C95 N17 125.4(5) . . ?
O17 C95 H95 117.3 . . ?
N17 C95 H95 117.3 . . ?
N17 C96 H96A 109.5 . . ?
N17 C96 H96B 109.5 . . ?
N17 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N17 C97 H97A 109.5 . . ?
N17 C97 H97B 109.5 . . ?
N17 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O19A C89A N19 130(2) . . ?
O19A C89A H89A 115.2 . . ?
N19 C89A H89A 115.2 . . ?
N19 C90A H90D 109.5 . . ?
N19 C90A H90E 109.5 . . ?
N19 C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
N19 C91A H91D 109.5 . . ?
N19 C91A H91E 109.5 . . ?
N19 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O19A 0.88 1.79 2.66(4) 171.2 3_545
N6 H6 O16 0.88 1.83 2.687(5) 164.3 1_545
N11 H11A O17 0.88 1.96 2.811(5) 162.3 .
N14 H14 O4 0.88 1.94 2.752(5) 153.3 2_664

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 C21 O2 14.5(7) . . . . ?
Zn1 O1 C21 C18 -166.2(3) . . . . ?
Zn1 O3 C14 O4 10.7(5) 4_655 . . . ?
Zn1 O3 C14 C15 -167.0(3) 4_655 . . . ?
Zn1 O4 C14 O3 -8.9(4) 4_655 . . . ?
Zn1 O4 C14 C15 168.8(4) 4_655 . . . ?
Zn1 O5 C42 O6 56.8(10) . . . . ?
Zn1 O5 C42 C39 -125.8(7) . . . . ?
Zn1 N1 C1 C2 -177.7(4) . . . . ?
Zn1 N1 C5 C4 177.9(3) . . . . ?
Zn1 N8 C32 C31 167.7(3) 2_654 . . . ?
Zn1 N8 C33 C34 -167.8(4) 2_654 . . . ?
Zn1 C14 C15 C16 -45.7(14) 4_655 . . . ?
Zn1 C14 C15 C20 131.9(10) 4_655 . . . ?
Zn2 O2 C21 O1 -37.8(8) . . . . ?
Zn2 O2 C21 C18 143.0(4) . . . . ?
Zn2 O6 C42 O5 1.1(6) . . . . ?
Zn2 O6 C42 C39 -176.4(3) . . . . ?
Zn2 O8 C35 O7 2.1(7) 4_745 . . . ?
Zn2 O8 C35 C36 179.8(3) 4_745 . . . ?
Zn2 N4 C11 C10 178.3(4) 2_654 . . . ?
Zn2 N4 C12 C13 179.7(4) 2_654 . . . ?
Zn2 N5 C22 C23 -172.8(4) . . . . ?
Zn2 N5 C26 C25 173.4(3) . . . . ?
Zn3 O12 C64 O11 -24.6(6) 4_745 . . . ?
Zn3 O12 C64 C61 154.3(3) 4_745 . . . ?
Zn3 O14 C65 O13 21.1(10) 2_664 . . . ?
Zn3 O14 C65 C66 -160.8(5) 2_664 . . . ?
Zn3 O15 C72 O16 0.0(5) 4_755 . . . ?
Zn3 O15 C72 C69 -178.3(3) 4_755 . . . ?
Zn3 N9 C43 C44 -173.8(3) . . . . ?
Zn3 N9 C47 C46 174.1(3) . . . . ?
Zn3 N16 C83 C82 -177.5(4) 1_554 . . . ?
Zn3 N16 C84 C85 175.6(4) 1_554 . . . ?
Zn4 O9 C57 O10 -14.8(7) . . . . ?
Zn4 O9 C57 C58 163.5(3) . . . . ?
Zn4 O11 C64 O12 3.4(10) 3 . . . ?
Zn4 O11 C64 C61 -175.6(5) 3 . . . ?
Zn4 O13 C65 O14 6.4(7) . . . . ?
Zn4 O13 C65 C66 -171.8(3) . . . . ?
Zn4 N12 C53 C52 -170.0(4) . . . . ?
Zn4 N12 C54 C55 169.2(4) . . . . ?
Zn4 N13 C73 C74 -174.5(3) . . . . ?
Zn4 N13 C77 C76 175.1(4) . . . . ?
O3 C14 C15 C16 -4.5(6) . . . . ?
O3 C14 C15 C20 173.1(4) . . . . ?
O4 C14 C15 C16 177.8(4) . . . . ?
O4 C14 C15 C20 -4.6(7) . . . . ?
O7 C35 C36 C37 -3.2(8) . . . . ?
O7 C35 C36 C41 176.0(5) . . . . ?
O8 C35 C36 C37 178.9(5) . . . . ?
O8 C35 C36 C41 -1.8(7) . . . . ?
O9 C57 C58 C59 173.8(5) . . . . ?
O9 C57 C58 C63 -7.4(7) . . . . ?
O10 C57 C58 C59 -7.8(7) . . . . ?
O10 C57 C58 C63 171.0(5) . . . . ?
O13 C65 C66 C67 13.4(6) . . . . ?
O13 C65 C66 C71 -168.8(4) . . . . ?
O14 C65 C66 C67 -164.9(4) . . . . ?
O14 C65 C66 C71 12.9(6) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
N2 N3 C8 C7 0.8(5) . . . . ?
N2 N3 C8 C9 -173.7(4) . . . . ?
N2 C6 C7 C8 1.8(5) . . . . ?
N3 N2 C6 C3 173.9(4) . . . . ?
N3 N2 C6 C7 -1.3(5) . . . . ?
N3 C8 C9 C10 -167.3(5) . . . . ?
N3 C8 C9 C13 15.9(7) . . . . ?
N4 C12 C13 C9 1.1(8) . . . . ?
N5 C22 C23 C24 -1.1(8) . . . . ?
N6 N7 C29 C28 0.3(5) . . . . ?
N6 N7 C29 C30 -177.0(4) . . . . ?
N6 C27 C28 C29 0.6(5) . . . . ?
N7 N6 C27 C24 178.6(4) . . . . ?
N7 N6 C27 C28 -0.4(5) . . . . ?
N7 C29 C30 C31 176.0(4) . . . . ?
N7 C29 C30 C34 -2.7(7) . . . . ?
N8 C33 C34 C30 -0.5(8) . . . . ?
N9 C43 C44 C45 -0.3(7) . . . . ?
N10 N11 C50 C49 0.0(5) . . . . ?
N10 N11 C50 C51 -177.2(4) . . . . ?
N10 C48 C49 C50 -0.2(5) . . . . ?
N11 N10 C48 C45 178.6(4) . . . . ?
N11 N10 C48 C49 0.2(5) . . . . ?
N11 C50 C51 C52 -5.3(7) . . . . ?
N11 C50 C51 C55 173.5(4) . . . . ?
N12 C54 C55 C51 -0.1(8) . . . . ?
N13 C73 C74 C75 -0.3(7) . . . . ?
N14 N15 C80 C79 0.4(5) . . . . ?
N14 N15 C80 C81 -174.0(4) . . . . ?
N14 C78 C79 C80 0.3(5) . . . . ?
N15 N14 C78 C75 175.9(4) . . . . ?
N15 N14 C78 C79 -0.1(5) . . . . ?
N15 C80 C81 C82 5.0(6) . . . . ?
N15 C80 C81 C85 -178.4(4) . . . . ?
N16 C84 C85 C81 0.5(7) . . . . ?
C1 N1 C5 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C6 -177.5(4) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C2 C3 C6 N2 -1.2(6) . . . . ?
C2 C3 C6 C7 172.9(4) . . . . ?
C3 C4 C5 N1 0.6(7) . . . . ?
C3 C6 C7 C8 -172.7(4) . . . . ?
C4 C3 C6 N2 -178.4(4) . . . . ?
C4 C3 C6 C7 -4.4(7) . . . . ?
C5 N1 C1 C2 2.0(7) . . . . ?
C6 N2 N3 C8 0.3(5) . . . . ?
C6 C3 C4 C5 177.7(4) . . . . ?
C6 C7 C8 N3 -1.5(5) . . . . ?
C6 C7 C8 C9 172.1(5) . . . . ?
C7 C8 C9 C10 20.0(8) . . . . ?
C7 C8 C9 C13 -156.9(5) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
C8 C9 C13 C12 178.3(5) . . . . ?
C9 C10 C11 N4 2.1(8) . . . . ?
C10 C9 C13 C12 1.4(7) . . . . ?
C11 N4 C12 C13 -2.0(7) . . . . ?
C12 N4 C11 C10 0.3(8) . . . . ?
C13 C9 C10 C11 -2.9(7) . . . . ?
C14 C15 C16 C17 176.2(4) . . . . ?
C14 C15 C20 C19 -175.2(4) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C16 C15 C20 C19 2.4(7) . . . . ?
C16 C17 C18 C19 2.6(7) . . . . ?
C16 C17 C18 C21 -176.9(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C17 C18 C21 O1 -4.3(6) . . . . ?
C17 C18 C21 O2 175.0(4) . . . . ?
C18 C19 C20 C15 -0.8(7) . . . . ?
C19 C18 C21 O1 176.2(4) . . . . ?
C19 C18 C21 O2 -4.5(6) . . . . ?
C20 C15 C16 C17 -1.4(7) . . . . ?
C21 C18 C19 C20 177.8(4) . . . . ?
C22 N5 C26 C25 0.3(7) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C22 C23 C24 C27 -178.3(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C23 C24 C27 N6 -1.9(7) . . . . ?
C23 C24 C27 C28 176.8(5) . . . . ?
C24 C25 C26 N5 -0.1(7) . . . . ?
C24 C27 C28 C29 -178.3(5) . . . . ?
C25 C24 C27 N6 178.5(4) . . . . ?
C25 C24 C27 C28 -2.7(8) . . . . ?
C26 N5 C22 C23 0.3(7) . . . . ?
C27 N6 N7 C29 0.1(5) . . . . ?
C27 C24 C25 C26 178.9(4) . . . . ?
C27 C28 C29 N7 -0.6(5) . . . . ?
C27 C28 C29 C30 176.2(5) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C28 C29 C30 C34 -179.4(5) . . . . ?
C29 C30 C31 C32 -174.7(4) . . . . ?
C29 C30 C34 C33 175.4(5) . . . . ?
C30 C31 C32 N8 -0.8(7) . . . . ?
C31 C30 C34 C33 -3.5(7) . . . . ?
C32 N8 C33 C34 3.9(7) . . . . ?
C33 N8 C32 C31 -3.2(7) . . . . ?
C34 C30 C31 C32 4.1(7) . . . . ?
C35 C36 C37 C38 179.5(4) . . . . ?
C35 C36 C41 C40 179.5(5) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C36 C41 C40 -1.3(7) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C37 C38 C39 C42 -178.6(4) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C38 C39 C42 O5 8.2(6) . . . . ?
C38 C39 C42 O6 -174.1(4) . . . . ?
C39 C40 C41 C36 1.7(7) . . . . ?
C40 C39 C42 O5 -170.3(4) . . . . ?
C40 C39 C42 O6 7.3(6) . . . . ?
C41 C36 C37 C38 0.2(8) . . . . ?
C42 C39 C40 C41 177.5(4) . . . . ?
C43 N9 C47 C46 0.4(6) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C43 C44 C45 C48 -179.1(4) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C44 C45 C48 N10 -2.9(6) . . . . ?
C44 C45 C48 C49 175.1(4) . . . . ?
C45 C46 C47 N9 -0.4(7) . . . . ?
C45 C48 C49 C50 -178.4(4) . . . . ?
C46 C45 C48 N10 177.7(4) . . . . ?
C46 C45 C48 C49 -4.3(7) . . . . ?
C47 N9 C43 C44 -0.1(6) . . . . ?
C48 N10 N11 C50 -0.1(5) . . . . ?
C48 C45 C46 C47 179.4(4) . . . . ?
C48 C49 C50 N11 0.2(5) . . . . ?
C48 C49 C50 C51 177.0(4) . . . . ?
C49 C50 C51 C52 178.4(5) . . . . ?
C49 C50 C51 C55 -2.9(8) . . . . ?
C50 C51 C52 C53 175.9(4) . . . . ?
C50 C51 C55 C54 -175.8(4) . . . . ?
C51 C52 C53 N12 -0.2(8) . . . . ?
C52 C51 C55 C54 3.0(7) . . . . ?
C53 N12 C54 C55 -2.9(7) . . . . ?
C54 N12 C53 C52 3.1(7) . . . . ?
C55 C51 C52 C53 -2.9(7) . . . . ?
C57 C58 C59 C60 179.9(4) . . . . ?
C57 C58 C63 C62 -178.5(4) . . . . ?
C58 C59 C60 C61 -1.3(7) . . . . ?
C59 C58 C63 C62 0.3(7) . . . . ?
C59 C60 C61 C62 0.0(7) . . . . ?
C59 C60 C61 C64 177.1(4) . . . . ?
C60 C61 C62 C63 1.4(7) . . . . ?
C60 C61 C64 O11 -12.6(6) . . . . ?
C60 C61 C64 O12 168.3(4) . . . . ?
C61 C62 C63 C58 -1.6(7) . . . . ?
C62 C61 C64 O11 164.5(4) . . . . ?
C62 C61 C64 O12 -14.6(6) . . . . ?
C63 C58 C59 C60 1.1(7) . . . . ?
C64 C61 C62 C63 -175.7(4) . . . . ?
C65 C66 C67 C68 177.2(4) . . . . ?
C65 C66 C71 C70 -178.5(4) . . . . ?
C66 C67 C68 C69 1.2(7) . . . . ?
C67 C66 C71 C70 -0.7(7) . . . . ?
C67 C68 C69 C70 -0.5(7) . . . . ?
C67 C68 C69 C72 -178.5(4) . . . . ?
C68 C69 C70 C71 -0.8(7) . . . . ?
C68 C69 C72 O15 8.3(6) . . . . ?
C68 C69 C72 O16 -170.1(4) . . . . ?
C69 C70 C71 C66 1.4(7) . . . . ?
C70 C69 C72 O15 -169.7(4) . . . . ?
C70 C69 C72 O16 11.9(7) . . . . ?
C71 C66 C67 C68 -0.6(7) . . . . ?
C72 C69 C70 C71 177.1(4) . . . . ?
C73 N13 C77 C76 -0.6(7) . . . . ?
C73 C74 C75 C76 -0.9(6) . . . . ?
C73 C74 C75 C78 -179.4(4) . . . . ?
C74 C75 C76 C77 1.4(6) . . . . ?
C74 C75 C78 N14 0.0(6) . . . . ?
C74 C75 C78 C79 174.9(4) . . . . ?
C75 C76 C77 N13 -0.6(7) . . . . ?
C75 C78 C79 C80 -175.0(4) . . . . ?
C76 C75 C78 N14 -178.3(4) . . . . ?
C76 C75 C78 C79 -3.5(7) . . . . ?
C77 N13 C73 C74 1.1(7) . . . . ?
C78 N14 N15 C80 -0.1(5) . . . . ?
C78 C75 C76 C77 179.8(4) . . . . ?
C78 C79 C80 N15 -0.5(5) . . . . ?
C78 C79 C80 C81 172.9(4) . . . . ?
C79 C80 C81 C82 -168.0(5) . . . . ?
C79 C80 C81 C85 8.6(7) . . . . ?
C80 C81 C82 C83 174.3(4) . . . . ?
C80 C81 C85 C84 -175.6(4) . . . . ?
C81 C82 C83 N16 2.8(8) . . . . ?
C82 C81 C85 C84 1.2(7) . . . . ?
C83 N16 C84 C85 -0.6(7) . . . . ?
C84 N16 C83 C82 -1.0(7) . . . . ?
C85 C81 C82 C83 -2.7(7) . . . . ?
C87 N20 C86 O20 -1.3(9) . . . . ?
C88 N20 C86 O20 179.3(6) . . . . ?
C89 N19 C89A O19A 0(3) . . . . ?
C90 N19 C89 O19 -0.4(18) . . . . ?
C90 N19 C89A O19A 172(4) . . . . ?
C91 N19 C89 O19 178.5(17) . . . . ?
C93 N18 C92 O18 -179.6(6) . . . . ?
C94 N18 C92 O18 0.4(9) . . . . ?
C96 N17 C95 O17 3.0(8) . . . . ?
C97 N17 C95 O17 179.4(5) . . . . ?
C89A N19 C89 O19 7.8(18) . . . . ?
C90A N19 C89A O19A -177(3) . . . . ?
C91A N19 C89 O19 -178.5(19) . . . . ?
C91A N19 C89A O19A -6(4) . . . . ?

_iucr_refine_instructions_details 
;
TITL Compound X
CELL 0.71073 16.552 18.864 29.433 90 90 90
ZERR 4 0.0002 0.0002 0.0003 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Zn
UNIT 384 336 80 80 16
EQIV $1 0.5+X,-0.5-Y,-Z
EQIV $2 +X,-1+Y,+Z
EQIV $3 1.5-X,1-Y,-0.5+Z
SADI C89 O19 C89A O19A C86 O20
SADI C89 N19 C89A N19 C86 N20
SADI N19 C90 N19 C91 N19 C90A N19 C91A N20 C87
SADI O19 C90 O20 C87
 
L.S. 13
PLAN  5
SIZE 0.275 0.3 0.35
TEMP -123
HTAB N3 O19A_$1
HTAB N6 O16_$2
HTAB N11 O17
HTAB N14 O4_$3
GRID
BOND $H
CONF
HTAB
MORE -1
fmap 2
acta
MERG 2
SHEL 5.8 0
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 1 3 1
OMIT -1 3 1
OMIT -3 1 1
OMIT 2 0 4
OMIT 3 1 1
OMIT -1 3 2
OMIT -2 3 1
OMIT 1 3 2
OMIT 1 0 5
OMIT 2 2 3
OMIT -2 2 3
OMIT 1 2 4
OMIT 3 0 1
OMIT -2 2 2
OMIT 2 2 2
OMIT -1 1 5
REM <olex2.extras>
REM <HklSrc "%.\\H09ADB09.HKL">
REM </olex2.extras>
 
WGHT    0.025000    5.079700
BASF   0.48796
FVAR       0.19374
ZN1   5    0.655574   -0.113101    0.233737    11.00000    0.02146    0.01582 =
         0.02859   -0.00146    0.00091    0.00024
ZN2   5    0.844768    0.016619    0.235075    11.00000    0.02275    0.01682 =
         0.02885   -0.00124    0.00312   -0.00008
ZN3   5    0.784667    0.437969    0.482102    11.00000    0.02049    0.01663 =
         0.02594    0.00015    0.00005    0.00006
ZN4   5    0.906463    0.436597   -0.016881    11.00000    0.02194    0.01590 =
         0.02749    0.00069    0.00154    0.00026
O1    4    0.622163   -0.010469    0.235101    11.00000    0.03442    0.01677 =
         0.04356   -0.00297    0.00345    0.00285
O2    4    0.731577    0.057214    0.228021    11.00000    0.02555    0.02684 =
         0.03744    0.00219    0.00634    0.00654
O3    4    0.382729    0.283122    0.271394    11.00000    0.02773    0.02415 =
         0.03543    0.00137    0.00342    0.00760
O4    4    0.488426    0.353757    0.277321    11.00000    0.03871    0.01686 =
         0.03646   -0.00279    0.00432    0.00202
O5    4    0.770318   -0.134841    0.250397    11.00000    0.02131    0.04223 =
         0.04726    0.00186   -0.00048    0.00660
O6    4    0.886364   -0.081353    0.237139    11.00000    0.03699    0.01746 =
         0.04768    0.00391    0.00968    0.00437
O7    4    0.977668   -0.457357    0.265216    11.00000    0.05109    0.02035 =
         0.10967    0.00764   -0.01531   -0.00028
O8    4    1.091546   -0.395798    0.259037    11.00000    0.03601    0.02863 =
         0.05044    0.00898    0.00732    0.01320
O9    4    0.961131    0.342911   -0.024966    11.00000    0.05688    0.03762 =
         0.03204    0.00067   -0.00073    0.02663
O10   4    1.066113    0.410366   -0.008703    11.00000    0.07351    0.02145 =
         0.08663    0.00418    0.01018    0.01217
O11   4    1.292893    0.101631    0.018042    11.00000    0.02377    0.04761 =
         0.04210    0.00600   -0.00150    0.01021
O12   4    1.180313    0.039935    0.029661    11.00000    0.04186    0.01843 =
         0.02936    0.00114    0.00529    0.00803
O13   4    0.940074    0.534996   -0.002930    11.00000    0.03648    0.01756 =
         0.04737   -0.00012   -0.01260   -0.00191
O14   4    0.828795    0.598699   -0.013968    11.00000    0.01947    0.03821 =
         0.04063    0.00177   -0.00324   -0.00736
O15   4    1.169015    0.838941    0.007040    11.00000    0.03349    0.02991 =
         0.04259   -0.00779    0.00900   -0.01361
O16   4    1.064049    0.903116    0.027298    11.00000    0.04582    0.01947 =
         0.05039   -0.00261   -0.01811    0.00222
O17   4    0.709200    0.222972    0.150533    11.00000    0.03468    0.03749 =
         0.04332   -0.00181   -0.00367   -0.00491
O18   4    1.219817    0.214742    0.133230    11.00000    0.05085    0.05296 =
         0.06179   -0.01197   -0.00440    0.00416
PART 1
O19   4    0.366042   -0.280710    0.101350    10.65000    0.04222    0.04001 =
         0.03783   -0.00291    0.00475   -0.00602
 
PART 0
O20   4    0.853347   -0.288941    0.128407    11.00000    0.04119    0.04848 =
         0.06223   -0.00246   -0.00805   -0.00559
 
PART 2
O19A  4    0.370749   -0.296709    0.095358    10.35000    0.02250    0.06455 =
         0.04933   -0.01418   -0.01378   -0.00895
 
PART 0
N1    3    0.679136   -0.104523    0.163086    11.00000    0.02500    0.02164 =
         0.02730    0.00119   -0.00117   -0.00083
N2    3    0.783918   -0.135126    0.003213    11.00000    0.02844    0.04441 =
         0.02765    0.00355    0.00112    0.00426
N3    3    0.780641   -0.122386   -0.041255    11.00000    0.02901    0.04684 =
         0.02901    0.00411    0.00392    0.00922
AFIX  43
H3    2    0.808840   -0.146294   -0.061445    11.00000    0.05738
AFIX   0
N4    3    0.675581   -0.022641   -0.191058    11.00000    0.03581    0.02492 =
         0.03297    0.00306   -0.00080    0.00249
N5    3    0.857130    0.020713    0.162283    11.00000    0.02689    0.02212 =
         0.03124   -0.00067    0.00315   -0.00142
N6    3    0.955790   -0.000774   -0.001621    11.00000    0.03306    0.03653 =
         0.02546    0.00782   -0.00053    0.00810
AFIX  43
H6    2    0.985632   -0.032588    0.012398    11.00000    0.03427
AFIX   0
N7    3    0.959739    0.011200   -0.046236    11.00000    0.03737    0.04173 =
         0.02622    0.00512    0.00089    0.00944
N8    3    0.870470    0.113091   -0.194049    11.00000    0.02767    0.02666 =
         0.02663    0.00529    0.00092    0.00272
 
N9    3    0.789335    0.419965    0.409914    11.00000    0.02339    0.02239 =
         0.02410   -0.00187   -0.00082    0.00024
N10   3    0.778391    0.314066    0.251815    11.00000    0.02910    0.03019 =
         0.02826   -0.00377    0.00075   -0.00613
N11   3    0.796051    0.315231    0.207433    11.00000    0.02994    0.02832 =
         0.02492   -0.00505   -0.00062   -0.00457
AFIX  43
H11A  2    0.779153    0.282927    0.188069    11.00000    0.03662
AFIX   0
N12   3    0.902010    0.414809    0.056760    11.00000    0.03532    0.02582 =
         0.02732   -0.00356    0.00359    0.00048
N13   3    0.895515    0.456847   -0.089189    11.00000    0.02415    0.02286 =
         0.02688    0.00305    0.00152    0.00195
N14   3    0.887083    0.559360   -0.249934    11.00000    0.03383    0.02217 =
         0.02561    0.00102   -0.00349    0.00084
AFIX  43
H14   2    0.914866    0.591734   -0.235126    11.00000    0.07332
AFIX   0
N15   3    0.872577    0.562130   -0.294716    11.00000    0.03601    0.02645 =
         0.02459    0.00126   -0.00320    0.00031
N16   3    0.790225    0.459402   -0.445204    11.00000    0.02511    0.02409 =
         0.02935    0.00147   -0.00231    0.00049
 
N17   3    0.575207    0.209896    0.137316    11.00000    0.03517    0.03387 =
         0.03644   -0.00083   -0.00979    0.00210
N18   3    1.082113    0.217487    0.125867    11.00000    0.03799    0.04277 =
         0.04491   -0.00416    0.00009   -0.00426
N19   3    0.503637   -0.289430    0.108836    11.00000    0.03600
N20   3    0.991501   -0.288829    0.131564    11.00000    0.04131    0.03869 =
         0.03963   -0.00002   -0.00760   -0.00370
C1    1    0.730103   -0.149263    0.142574    11.00000    0.03203    0.02464 =
         0.03085    0.00104    0.00104    0.00612
AFIX  43
H1    2    0.753934   -0.185992    0.160125    11.00000   -1.20000
AFIX   0
C2    1    0.749588   -0.144585    0.097334    11.00000    0.02591    0.03346 =
         0.03357   -0.00478    0.00377    0.00704
AFIX  43
H2    2    0.786833   -0.177122    0.084365    11.00000   -1.20000
AFIX   0
C3    1    0.714600   -0.091957    0.070418    11.00000    0.02279    0.02673 =
         0.02597    0.00075   -0.00511   -0.00731
C4    1    0.660355   -0.046134    0.091625    11.00000    0.03169    0.02335 =
         0.03218    0.00155   -0.00199    0.00229
AFIX  43
H4    2    0.634597   -0.009529    0.074844    11.00000   -1.20000
AFIX   0
C5    1    0.644693   -0.054632    0.137049    11.00000    0.02838    0.02383 =
         0.03674   -0.00200    0.00159    0.00154
AFIX  43
H5    2    0.607160   -0.023269    0.150914    11.00000   -1.20000
AFIX   0
C6    1    0.731938   -0.087693    0.021749    11.00000    0.02286    0.03334 =
         0.02677   -0.00152   -0.00081   -0.00507
C7    1    0.697838   -0.044381   -0.012015    11.00000    0.02777    0.02390 =
         0.03622   -0.00119   -0.00159   -0.00299
AFIX  43
H7    2    0.660896   -0.006382   -0.007884    11.00000   -1.20000
AFIX   0
C8    1    0.729402   -0.068774   -0.052366    11.00000    0.02669    0.02950 =
         0.03446    0.00137    0.00170   -0.00563
C9    1    0.711412   -0.051794   -0.099968    11.00000    0.02389    0.03221 =
         0.03235    0.00104    0.00024   -0.00820
C10   1    0.672637    0.009908   -0.112488    11.00000    0.05337    0.03142 =
         0.03144   -0.00466   -0.00043    0.00268
AFIX  43
H10   2    0.656619    0.043399   -0.090130    11.00000   -1.20000
AFIX   0
C11   1    0.657340    0.022448   -0.158026    11.00000    0.04836    0.02367 =
         0.03492    0.00155   -0.00185    0.00675
AFIX  43
H11   2    0.632271    0.065961   -0.166106    11.00000   -1.20000
AFIX   0
C12   1    0.710532   -0.083635   -0.178324    11.00000    0.04798    0.03118 =
         0.02823    0.00049    0.00206    0.00994
AFIX  43
H12   2    0.722709   -0.117622   -0.201137    11.00000   -1.20000
AFIX   0
C13   1    0.729676   -0.099624   -0.134072    11.00000    0.03930    0.03422 =
         0.03635    0.00618    0.00292    0.01118
AFIX  43
H13   2    0.755313   -0.143286   -0.126940    11.00000   -1.20000
AFIX   0
C14   1    0.459013    0.293404    0.272539    11.00000    0.03317    0.01906 =
         0.02083    0.00197    0.00517    0.00522
C15   1    0.512468    0.229949    0.266075    11.00000    0.02702    0.01822 =
         0.02411   -0.00033    0.00304    0.00160
C16   1    0.477325    0.163464    0.262444    11.00000    0.01698    0.02508 =
         0.04578    0.00034    0.00416    0.00056
AFIX  43
H16   2    0.420574    0.158220    0.265898    11.00000   -1.20000
AFIX   0
C17   1    0.525309    0.104430    0.253732    11.00000    0.02483    0.01742 =
         0.04616   -0.00396   -0.00049   -0.00007
AFIX  43
H17   2    0.501198    0.058830    0.251779    11.00000   -1.20000
AFIX   0
C18   1    0.608056    0.111633    0.247878    11.00000    0.02374    0.02071 =
         0.01833    0.00240   -0.00193   -0.00044
C19   1    0.643741    0.178721    0.252663    11.00000    0.02506    0.02353 =
         0.02602    0.00190   -0.00039   -0.00187
AFIX  43
H19   2    0.700523    0.184202    0.249537    11.00000   -1.20000
AFIX   0
C20   1    0.595209    0.237064    0.262020    11.00000    0.02765    0.01650 =
         0.02948    0.00034    0.00051   -0.00217
AFIX  43
H20   2    0.619269    0.282430    0.265675    11.00000   -1.20000
AFIX   0
C21   1    0.659161    0.048129    0.236108    11.00000    0.02796    0.02488 =
         0.01308    0.00325   -0.00487   -0.00076
C22   1    0.909855   -0.021075    0.140200    11.00000    0.03903    0.02888 =
         0.03080    0.00339    0.00514    0.00700
AFIX  43
H22   2    0.937251   -0.056576    0.157133    11.00000   -1.20000
AFIX   0
C23   1    0.926450   -0.015595    0.094853    11.00000    0.03468    0.03292 =
         0.03490    0.00113    0.00668    0.00756
AFIX  43
H23   2    0.965110   -0.046177    0.081254    11.00000   -1.20000
AFIX   0
C24   1    0.886580    0.034907    0.068615    11.00000    0.02214    0.02853 =
         0.02866    0.00086    0.00150   -0.00644
C25   1    0.832142    0.078515    0.091135    11.00000    0.02711    0.03146 =
         0.03852    0.00609    0.00008    0.00352
AFIX  43
H25   2    0.803721    0.114195    0.074905    11.00000   -1.20000
AFIX   0
C26   1    0.819413    0.069919    0.137124    11.00000    0.02740    0.03129 =
         0.03487   -0.00138    0.00299    0.00500
AFIX  43
H26   2    0.781940    0.100474    0.151759    11.00000   -1.20000
AFIX   0
C27   1    0.900915    0.041181    0.020118    11.00000    0.02292    0.02968 =
         0.03122    0.00128    0.00058   -0.00208
C28   1    0.868324    0.083205   -0.013784    11.00000    0.02320    0.03620 =
         0.02915    0.00272    0.00387    0.00884
AFIX  43
H28   2    0.828345    0.118942   -0.010365    11.00000   -1.20000
AFIX   0
C29   1    0.905992    0.062487   -0.053873    11.00000    0.02805    0.03452 =
         0.02609    0.00484   -0.00101   -0.00137
C30   1    0.894190    0.084549   -0.101586    11.00000    0.02769    0.02987 =
         0.02977    0.00551    0.00299    0.00128
C31   1    0.837749    0.133877   -0.116226    11.00000    0.02645    0.03408 =
         0.02958    0.00168    0.00400    0.00209
AFIX  43
H31   2    0.806163    0.159189   -0.094707    11.00000   -1.20000
AFIX   0
C32   1    0.827471    0.146220   -0.162430    11.00000    0.02662    0.03070 =
         0.03523    0.00386    0.00390    0.00433
AFIX  43
H32   2    0.788023    0.179768   -0.171777    11.00000   -1.20000
AFIX   0
C33   1    0.928703    0.068408   -0.179957    11.00000    0.02926    0.04499 =
         0.03240    0.00639    0.00619    0.00917
AFIX  43
H33   2    0.962147    0.046610   -0.202158    11.00000   -1.20000
AFIX   0
C34   1    0.941994    0.052911   -0.135205    11.00000    0.03158    0.04225 =
         0.03671    0.00950   -0.00085    0.01451
AFIX  43
H34   2    0.983604    0.020722   -0.126921    11.00000   -1.20000
AFIX   0
C35   1    1.014850   -0.401697    0.259836    11.00000    0.03622    0.03235 =
         0.03082    0.00184   -0.00370    0.00322
C36   1    0.969774   -0.332560    0.255305    11.00000    0.02911    0.01968 =
         0.03304    0.00119    0.00265    0.00345
C37   1    0.886724   -0.331156    0.254876    11.00000    0.03444    0.02452 =
         0.05027    0.00280   -0.00288   -0.00790
AFIX  43
H37   2    0.857542   -0.374367    0.257219    11.00000   -1.20000
AFIX   0
C38   1    0.844918   -0.267954    0.251092    11.00000    0.01909    0.02580 =
         0.03723    0.00073    0.00132   -0.00246
AFIX  43
H38   2    0.787525   -0.267576    0.251031    11.00000   -1.20000
AFIX   0
C39   1    0.888118   -0.204879    0.247375    11.00000    0.02572    0.02109 =
         0.02151    0.00020   -0.00006    0.00218
C40   1    0.971559   -0.205497    0.247479    11.00000    0.02394    0.02178 =
         0.04016    0.00279   -0.00052   -0.00405
AFIX  43
H40   2    1.000626   -0.162333    0.244434    11.00000   -1.20000
AFIX   0
C41   1    1.013037   -0.269063    0.252025    11.00000    0.01895    0.02675 =
         0.04535    0.00070    0.00134    0.00509
AFIX  43
H41   2    1.070409   -0.269439    0.252903    11.00000   -1.20000
AFIX   0
C42   1    0.843971   -0.135498    0.244325    11.00000    0.02283    0.02513 =
         0.01851   -0.00045   -0.00014    0.00229
 
C43   1    0.751230    0.364103    0.390785    11.00000    0.02455    0.02083 =
         0.03616   -0.00131    0.00083   -0.00288
AFIX  43
H43   2    0.717720    0.335403    0.409448    11.00000   -1.20000
AFIX   0
C44   1    0.758600    0.346870    0.345772    11.00000    0.02593    0.02482 =
         0.03003   -0.00281   -0.00094   -0.00240
AFIX  43
H44   2    0.730732    0.306901    0.333941    11.00000   -1.20000
AFIX   0
C45   1    0.807140    0.388086    0.317205    11.00000    0.02106    0.02296 =
         0.02763   -0.00229   -0.00115    0.00175
C46   1    0.846299    0.445269    0.336569    11.00000    0.03032    0.02435 =
         0.02743    0.00309    0.00374   -0.00082
AFIX  43
H46   2    0.879965    0.474914    0.318616    11.00000   -1.20000
AFIX   0
C47   1    0.835969    0.458888    0.382351    11.00000    0.02797    0.01927 =
         0.03253   -0.00212   -0.00122   -0.00366
AFIX  43
H47   2    0.863668    0.498299    0.395044    11.00000   -1.20000
AFIX   0
C48   1    0.815095    0.371279    0.268704    11.00000    0.02219    0.02363 =
         0.02536   -0.00205    0.00191    0.00317
C49   1    0.856111    0.409158    0.234685    11.00000    0.02634    0.02397 =
         0.02474   -0.00279   -0.00259    0.00102
AFIX  43
H49   2    0.886459    0.451573    0.238076    11.00000   -1.20000
AFIX   0
C50   1    0.842730    0.371391    0.195347    11.00000    0.01973    0.02338 =
         0.03226   -0.00202    0.00190    0.00399
C51   1    0.866230    0.384835    0.148110    11.00000    0.02291    0.02705 =
         0.02916    0.00023    0.00185    0.00326
C52   1    0.847119    0.337226    0.113561    11.00000    0.04597    0.02686 =
         0.03249    0.00336    0.00138   -0.00678
AFIX  43
H52   2    0.821378    0.293570    0.120586    11.00000   -1.20000
AFIX   0
C53   1    0.865726    0.353720    0.069068    11.00000    0.04844    0.02412 =
         0.02950   -0.00410    0.00004   -0.00530
AFIX  43
H53   2    0.852340    0.320466    0.046027    11.00000   -1.20000
AFIX   0
C54   1    0.923280    0.458563    0.090167    11.00000    0.04016    0.02805 =
         0.03555   -0.00218    0.00197   -0.01016
AFIX  43
H54   2    0.951225    0.500852    0.082405    11.00000   -1.20000
AFIX   0
C55   1    0.906993    0.445932    0.135531    11.00000    0.04771    0.02840 =
         0.02593   -0.00941    0.00137   -0.00807
AFIX  43
H55   2    0.923683    0.479009    0.157987    11.00000   -1.20000
AFIX   0
C57   1    1.033253    0.351823   -0.013574    11.00000    0.05385    0.03212 =
         0.02978    0.00342    0.01094    0.01966
C58   1    1.081715    0.284871   -0.004098    11.00000    0.03335    0.02362 =
         0.02924    0.00340    0.00243    0.00693
C59   1    1.163566    0.288720    0.004447    11.00000    0.04331    0.01784 =
         0.04917    0.00059    0.00555   -0.00267
AFIX  43
H59   2    1.189811    0.333507    0.004378    11.00000   -1.20000
AFIX   0
C60   1    1.207518    0.228302    0.013066    11.00000    0.02299    0.03302 =
         0.03822   -0.00325    0.00150   -0.00212
AFIX  43
H60   2    1.264037    0.231460    0.018305    11.00000   -1.20000
AFIX   0
C61   1    1.169355    0.162500    0.014130    11.00000    0.03086    0.02427 =
         0.01826    0.00040   -0.00458    0.00269
C62   1    1.087173    0.158737    0.006469    11.00000    0.02651    0.02146 =
         0.02963    0.00000    0.00233   -0.00074
AFIX  43
H62   2    1.060204    0.114329    0.007773    11.00000   -1.20000
AFIX   0
C63   1    1.044469    0.219516   -0.003060    11.00000    0.02691    0.03336 =
         0.03416    0.00111    0.00032    0.00951
AFIX  43
H63   2    0.988183    0.216390   -0.009046    11.00000   -1.20000
AFIX   0
C64   1    1.218284    0.096226    0.021374    11.00000    0.03104    0.02744 =
         0.01406   -0.00142   -0.00069    0.00630
C65   1    0.901676    0.592152   -0.005304    11.00000    0.02838    0.02464 =
         0.01691    0.00327    0.00192   -0.00262
C66   1    0.950014    0.658476    0.001817    11.00000    0.02311    0.02202 =
         0.02255    0.00055   -0.00286   -0.00152
C67   1    1.033751    0.654706    0.000878    11.00000    0.02369    0.01849 =
         0.05187   -0.00268   -0.00257    0.00308
AFIX  43
H67   2    1.059303    0.610000   -0.002902    11.00000   -1.20000
AFIX   0
C68   1    1.080282    0.714691    0.005337    11.00000    0.02271    0.02650 =
         0.04605   -0.00572    0.00153    0.00174
AFIX  43
H68   2    1.137524    0.711596    0.004071    11.00000   -1.20000
AFIX   0
C69   1    1.042805    0.779965    0.011720    11.00000    0.02651    0.01926 =
         0.02451    0.00017   -0.00071   -0.00555
C70   1    0.959664    0.784100    0.013202    11.00000    0.02678    0.01679 =
         0.03480   -0.00083    0.00048    0.00360
AFIX  43
H70   2    0.934313    0.828663    0.017976    11.00000   -1.20000
AFIX   0
C71   1    0.912629    0.723658    0.007775    11.00000    0.01987    0.02871 =
         0.03326    0.00234   -0.00112    0.00278
AFIX  43
H71   2    0.855360    0.726942    0.008141    11.00000   -1.20000
AFIX   0
C72   1    1.095065    0.846029    0.015399    11.00000    0.03242    0.02600 =
         0.01601   -0.00079   -0.00747   -0.00702
C73   1    0.927080    0.514118   -0.109390    11.00000    0.02608    0.02482 =
         0.02995   -0.00119    0.00063   -0.00557
AFIX  43
H73   2    0.959545    0.545067   -0.091641    11.00000   -1.20000
AFIX   0
C74   1    0.915053    0.530678   -0.154586    11.00000    0.03229    0.02563 =
         0.03123    0.00442    0.00213   -0.00497
AFIX  43
H74   2    0.938624    0.572140   -0.167233    11.00000   -1.20000
AFIX   0
C75   1    0.868049    0.486041   -0.181466    11.00000    0.01856    0.02375 =
         0.02642    0.00044    0.00350    0.00366
C76   1    0.836695    0.425846   -0.160591    11.00000    0.02898    0.02733 =
         0.03231   -0.00238    0.00201   -0.00171
AFIX  43
H76   2    0.805246    0.393185   -0.177644    11.00000   -1.20000
AFIX   0
C77   1    0.851239    0.413681   -0.115322    11.00000    0.03173    0.02474 =
         0.03159    0.00435    0.00709   -0.00332
AFIX  43
H77   2    0.828675    0.372433   -0.101835    11.00000   -1.20000
AFIX   0
C78   1    0.854313    0.501247   -0.229869    11.00000    0.01642    0.02299 =
         0.03318   -0.00037    0.00160    0.00656
C79   1    0.815922    0.463978   -0.263755    11.00000    0.02238    0.02664 =
         0.03410    0.00079   -0.00026    0.00074
AFIX  43
H79   2    0.786783    0.420821   -0.260891    11.00000   -1.20000
AFIX   0
C80   1    0.829205    0.503770   -0.303746    11.00000    0.01903    0.02652 =
         0.02766   -0.00049    0.00070    0.00556
C81   1    0.810603    0.488045   -0.351956    11.00000    0.02289    0.02677 =
         0.02863    0.00030   -0.00301    0.00444
C82   1    0.843888    0.530834   -0.385241    11.00000    0.04050    0.02854 =
         0.02885    0.00635   -0.01017   -0.01181
AFIX  43
H82   2    0.873738    0.571792   -0.376820    11.00000   -1.20000
AFIX   0
C83   1    0.834092    0.514546   -0.430183    11.00000    0.04052    0.03178 =
         0.03145    0.00588   -0.00602   -0.01325
AFIX  43
H83   2    0.859800    0.543933   -0.452048    11.00000   -1.20000
AFIX   0
C84   1    0.756461    0.419162   -0.413021    11.00000    0.03449    0.02791 =
         0.03079   -0.00287   -0.00138   -0.00758
AFIX  43
H84   2    0.724556    0.379929   -0.422381    11.00000   -1.20000
AFIX   0
C85   1    0.765138    0.431157   -0.366857    11.00000    0.03050    0.03449 =
         0.02886   -0.00218    0.00434   -0.00548
AFIX  43
H85   2    0.739974    0.400447   -0.345547    11.00000   -1.20000
AFIX   0
 
C86   1    0.919301   -0.259149    0.130310    11.00000    0.07240    0.03828 =
         0.04424    0.00179   -0.01129   -0.00028
AFIX  43
H86   2    0.918194   -0.208808    0.130954    11.00000   -1.20000
AFIX   0
C87   1    0.998399   -0.365768    0.131709    11.00000    0.06468    0.04341 =
         0.05964   -0.00590   -0.00508    0.00518
AFIX 137
H87A  2    0.944352   -0.386863    0.133140    11.00000   -1.50000
H87B  2    1.029881   -0.380845    0.158200    11.00000   -1.50000
H87C  2    1.025607   -0.381388    0.103883    11.00000   -1.50000
AFIX   0
C88   1    1.065805   -0.249086    0.133278    11.00000    0.05901    0.07410 =
         0.05099    0.00381   -0.00802   -0.01994
AFIX 137
H88A  2    1.053824   -0.198323    0.131105    11.00000   -1.50000
H88B  2    1.100552   -0.263143    0.107869    11.00000   -1.50000
H88C  2    1.093562   -0.258768    0.162026    11.00000   -1.50000
AFIX   0
 
PART 1
C89   1    0.434880   -0.256466    0.106016    10.65000    0.04701    0.02701 =
         0.02364    0.00105   -0.00196   -0.00651
AFIX  43
H89   2    0.438016   -0.206259    0.107809    10.65000   -1.20000
AFIX   0
C90   1    0.501615   -0.369067    0.106475    10.65000    0.04976    0.03001 =
         0.07125   -0.00123   -0.00889    0.00153
AFIX 137
H90A  2    0.445493   -0.385426    0.108088    10.65000   -1.50000
H90B  2    0.532245   -0.388848    0.131993    10.65000   -1.50000
H90C  2    0.525790   -0.384809    0.077804    10.65000   -1.50000
AFIX   0
C91   1    0.580810   -0.257066    0.113222    10.65000    0.04133    0.05196 =
         0.03992   -0.01129   -0.00736   -0.01234
AFIX 137
H91A  2    0.575021   -0.205458    0.111231    10.65000   -1.50000
H91B  2    0.616245   -0.273734    0.088780    10.65000   -1.50000
H91C  2    0.604362   -0.269698    0.142678    10.65000   -1.50000
AFIX   0
 
PART 0
C92   1    1.153040    0.186253    0.130114    11.00000    0.07525    0.03846 =
         0.04657   -0.00705   -0.00038   -0.00422
AFIX  43
H92   2    1.152578    0.135908    0.130857    11.00000   -1.20000
AFIX   0
C93   1    1.006857    0.179073    0.122772    11.00000    0.06080    0.08707 =
         0.05883   -0.00245   -0.00369   -0.02975
AFIX 137
H93A  2    1.017113    0.128301    0.126833    11.00000   -1.50000
H93B  2    0.982490    0.187181    0.092875    11.00000   -1.50000
H93C  2    0.969893    0.195665    0.146509    11.00000   -1.50000
AFIX   0
C94   1    1.077766    0.293877    0.124189    11.00000    0.05201    0.05446 =
         0.05340   -0.00344    0.00087    0.00561
AFIX 137
H94A  2    1.044546    0.311120    0.149438    11.00000   -1.50000
H94B  2    1.053508    0.308620    0.095323    11.00000   -1.50000
H94C  2    1.132294    0.313747    0.126668    11.00000   -1.50000
AFIX   0
 
C95   1    0.640155    0.246602    0.148501    11.00000    0.05639    0.02673 =
         0.03411   -0.00140    0.00000   -0.00429
AFIX  43
H95   2    0.632872    0.295326    0.155560    11.00000   -1.20000
AFIX   0
C96   1    0.581352    0.134134    0.128273    11.00000    0.05338    0.03504 =
         0.04602   -0.00092   -0.01356   -0.00709
AFIX 137
H96A  2    0.636191    0.117869    0.135265    11.00000   -1.50000
H96B  2    0.569492    0.125063    0.096174    11.00000   -1.50000
H96C  2    0.542507    0.108522    0.147298    11.00000   -1.50000
AFIX   0
C97   1    0.493999    0.240802    0.135839    11.00000    0.04472    0.05867 =
         0.05908    0.00008   -0.00510    0.00909
AFIX 137
H97A  2    0.497387    0.291868    0.141653    11.00000   -1.50000
H97B  2    0.460103    0.218473    0.159087    11.00000   -1.50000
H97C  2    0.470215    0.232729    0.105790    11.00000   -1.50000
AFIX   0
 
PART 2
C89A  1    0.439142   -0.320623    0.099269    10.35000    0.08429    0.04703 =
         0.03428   -0.00311   -0.00151   -0.02308
AFIX  43
H89A  2    0.443962   -0.370205    0.094306    10.35000   -1.20000
AFIX   0
C90A  1    0.587743   -0.314485    0.111953    10.35000    0.05912    0.08276 =
         0.05104   -0.00624   -0.01121    0.00334
AFIX 137
H90D  2    0.590734   -0.363834    0.101685    10.35000   -1.50000
H90E  2    0.606118   -0.311399    0.143543    10.35000   -1.50000
H90F  2    0.622332   -0.284891    0.092705    10.35000   -1.50000
AFIX   0
C91A  1    0.500835   -0.207734    0.112492    10.35000    0.05132    0.05473 =
         0.03408   -0.00874   -0.00154   -0.00437
AFIX 137
H91D  2    0.492545   -0.187291    0.082240    10.35000   -1.50000
H91E  2    0.551950   -0.190390    0.125092    10.35000   -1.50000
H91F  2    0.456233   -0.193721    0.132462    10.35000   -1.50000
AFIX   0
HKLF 4
 
REM  Compound X
REM R1 =  0.0389 for   16236 Fo > 4sig(Fo)  and  0.0651 for all   20994 data
REM   1307 parameters refined using     17 restraints
 
END  
     
WGHT      0.0249      5.1091 

REM Instructions for potential hydrogen bonds
HTAB N3 O19_$1
HTAB N3 O19A_$1
HTAB N6 O16_$2
HTAB N11 O17
HTAB N14 O4_$3
HTAB C5 O1
EQIV $4 x-1/2, -y+1/2, -z
HTAB C7 O10_$4
EQIV $5 -x+3/2, -y, z-1/2
HTAB C12 O2_$5
HTAB C13 O19_$1
HTAB C13 O19A_$1
HTAB C22 O6
HTAB C23 O16_$2
HTAB C26 O2
HTAB C26 O17
HTAB C32 O18_$4
EQIV $6 -x+1, y+1/2, -z+1/2
HTAB C43 O19_$6
EQIV $7 x, y+1, z
HTAB C46 O7_$7
EQIV $8 -x+2, y+1/2, -z+1/2
HTAB C47 O12_$8
HTAB C49 O7_$7
HTAB C52 O17
HTAB C54 O13
HTAB C73 O13
HTAB C74 O4_$3
HTAB C77 O18_$4
EQIV $9 -x+2, y+1/2, -z-1/2
HTAB C83 O12_$9
HTAB C84 O20_$5

REM Highest difference peak  0.275,  deepest hole -0.323,  1-sigma level  0.061
Q1    1   0.9957 -0.1960  0.1301  11.00000  0.05    0.27
Q2    1   0.6228  0.1402  0.2526  11.00000  0.05    0.27
Q3    1   1.2617  0.0568  0.0256  11.00000  0.05    0.25
Q4    1   0.9567  0.0010 -0.0265  11.00000  0.05    0.25
Q5    1   0.4633  0.0196  0.2990  11.00000  0.05    0.25

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0389 for 16236 Fo > 4sig(Fo) and 0.0651 for all 126349 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.27, deepest hole -0.32
  REM Mean Shift 0, Max Shift 0.001.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0651
  REM R1_gt = 0.0389
  REM wR_ref = 0.0782
  REM GOOF = 1.061
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 126349
  REM Reflections_gt = 16236
  REM Parameters = n/a
  REM Hole = -0.32
  REM Peak = 0.27
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(9)
2 0.488(9)
