# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_v25e
_audit_block_doi                 10.5517/ccdc.csd.cc244b7w
_database_code_depnum_ccdc_archive 'CCDC 1970367'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.11482893 2020
loop_
_audit_author_name
_audit_author_address
'Victor W. Day'
;University of Kansas
United States of America
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H14 N2.39 O15.82 Zn2'
_chemical_formula_weight         767.84

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   21.620(4)
_cell_length_b                   21.620(4)
_cell_length_c                   16.225(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6567(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      68.33

_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.582
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.929
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38465
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         68.050
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12085
_reflns_number_gt                8031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+32.6300P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00322(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.69(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12085
_refine_ls_number_parameters     468
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1223
_refine_ls_wR_factor_ref         0.3277
_refine_ls_wR_factor_gt          0.2877
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.030
_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 0.49994(7) 0.49990(7) 0.15218(7) 0.0535(4) Uani 1 1 d . . . . .
Zn2 Zn 0.49996(7) 0.49996(7) -0.03090(7) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.5168(4) 0.5189(2) 0.2742(9) 0.057(4) Uiso 0.519(6) 1 d D . P A 1
C1 C 0.5589(4) 0.50678(15) 0.3202(9) 0.085(7) Uiso 0.519(6) 1 d D . P A 1
H1 H 0.589397 0.493149 0.293660 0.102 Uiso 0.519(6) 1 calc R U P A 1
C2 C 0.5621(4) 0.51228(18) 0.4037(10) 0.106(9) Uiso 0.519(6) 1 d D . P A 1
H2 H 0.594933 0.502419 0.431394 0.127 Uiso 0.519(6) 1 calc R U P A 1
C3 C 0.5238(7) 0.5300(5) 0.4480(9) 0.091(8) Uiso 0.519(6) 1 d D . P A 1
C4 C 0.4797(8) 0.5431(5) 0.4002(10) 0.101(9) Uiso 0.519(6) 1 d D . P A 1
H4 H 0.448985 0.556434 0.426801 0.121 Uiso 0.519(6) 1 calc R U P A 1
C5 C 0.4772(7) 0.5381(5) 0.3173(9) 0.061(5) Uiso 0.519(6) 1 d D . P A 1
H5 H 0.445453 0.548863 0.288526 0.073 Uiso 0.519(6) 1 calc R U P A 1
C6 C 0.5168(10) 0.5396(5) 0.5330(10) 0.19(2) Uiso 0.519(6) 1 d D . P A 1
H6 H 0.569418 0.571276 0.540740 0.230 Uiso 0.519(6) 1 calc R U P A 1
O1 O 0.5031(13) 0.5855(10) 0.5595(18) 0.190(14) Uiso 0.519(6) 1 d D . P A 1
H1A H 0.501377 0.583817 0.611190 0.284 Uiso 0.519(6) 1 calc R U P A 1
C7 C 0.513844 0.4887(5) 0.5841(9) 0.26(4) Uiso 0.519(6) 1 d D . P A 1
H7 H 0.475273 0.440274 0.566543 0.308 Uiso 0.519(6) 1 calc R U P A 1
O2 O 0.5782(9) 0.4978(14) 0.5662(18) 0.184(13) Uiso 0.519(6) 1 d D . P A 1
H2A H 0.580702 0.491779 0.515441 0.276 Uiso 0.519(6) 1 calc R U P A 1
C8 C 0.51588(11) 0.5592(4) 0.7994(8) 0.091(8) Uiso 0.519(6) 1 d D . P A 1
H8 H 0.525344 0.601501 0.827778 0.110 Uiso 0.519(6) 1 calc R U P A 1
C9 C 0.52243(16) 0.5578(5) 0.7145(10) 0.18(2) Uiso 0.519(6) 1 d D . P A 1
H9 H 0.536829 0.600776 0.684843 0.220 Uiso 0.519(6) 1 calc R U P A 1
C10 C 0.50951(15) 0.4987(5) 0.6711(9) 0.132(15) Uiso 0.519(6) 1 d D . P A 1
C11 C 0.48896(16) 0.4384(5) 0.7169(9) 0.115(10) Uiso 0.519(6) 1 d D . P A 1
H11 H 0.479160 0.395404 0.689961 0.138 Uiso 0.519(6) 1 calc R U P A 1
C12 C 0.48226(16) 0.4387(5) 0.8004(9) 0.087(7) Uiso 0.519(6) 1 d D . P A 1
H12 H 0.467966 0.396144 0.831003 0.104 Uiso 0.519(6) 1 calc R U P A 1
N2 N 0.49565(8) 0.4982(3) 0.8391(7) 0.055(5) Uiso 0.519(6) 1 d D . P A 1
N1' N 0.4881(4) 0.4862(2) 0.2757(8) 0.046(4) Uiso 0.481(6) 1 d D . P A 2
C1' C 0.5254(4) 0.46428(16) 0.3188(7) 0.060(5) Uiso 0.481(6) 1 d D . P A 2
H1' H 0.558942 0.455526 0.291024 0.073 Uiso 0.481(6) 1 calc R U P A 2
C2' C 0.5171(4) 0.45386(18) 0.4019(8) 0.090(8) Uiso 0.481(6) 1 d D . P A 2
H2' H 0.545477 0.437855 0.429107 0.108 Uiso 0.481(6) 1 calc R U P A 2
C3' C 0.4716(7) 0.4646(5) 0.4481(9) 0.123(12) Uiso 0.481(6) 1 d D . P A 2
C4' C 0.4355(8) 0.4859(5) 0.4035(10) 0.103(9) Uiso 0.481(6) 1 d D . P A 2
H4' H 0.401623 0.494788 0.430315 0.124 Uiso 0.481(6) 1 calc R U P A 2
C5' C 0.4438(7) 0.4959(5) 0.3201(10) 0.077(7) Uiso 0.481(6) 1 d D . P A 2
H5' H 0.414931 0.511171 0.292672 0.092 Uiso 0.481(6) 1 calc R U P A 2
C6' C 0.4684(11) 0.4514(6) 0.5345(10) 0.17(2) Uiso 0.481(6) 1 d D . P A 2
H6' H 0.498734 0.428927 0.542591 0.208 Uiso 0.481(6) 1 calc R U P A 2
O1' O 0.4099(9) 0.4072(10) 0.5605(14) 0.110(7) Uiso 0.481(6) 1 d D . P A 2
H1'A H 0.412441 0.402272 0.611524 0.164 Uiso 0.481(6) 1 calc R U P A 2
C7' C 0.4961(5) 0.5069(2) 0.5856(10) 0.26(4) Uiso 0.481(6) 1 d D . P A 2
H7' H 0.471999 0.535022 0.572673 0.311 Uiso 0.481(6) 1 calc R U P A 2
O2' O 0.5637(11) 0.5464(17) 0.5598(19) 0.189(15) Uiso 0.481(6) 1 d D . P A 2
H2'A H 0.564444 0.549242 0.508189 0.283 Uiso 0.481(6) 1 calc R U P A 2
C8' C 0.4623(3) 0.52079(15) 0.8040(11) 0.081(8) Uiso 0.481(6) 1 d D . P A 2
H8' H 0.433457 0.533933 0.835039 0.098 Uiso 0.481(6) 1 calc R U P A 2
C9' C 0.4598(4) 0.5226(2) 0.7204(10) 0.083(7) Uiso 0.481(6) 1 d D . P A 2
H9' H 0.429332 0.536886 0.694846 0.100 Uiso 0.481(6) 1 calc R U P A 2
C10' C 0.4995(4) 0.5046(2) 0.6730(9) 0.075(7) Uiso 0.481(6) 1 d D . P A 2
C11' C 0.5422(5) 0.4846(2) 0.7146(11) 0.105(10) Uiso 0.481(6) 1 d D . P A 2
H11' H 0.571452 0.471284 0.684568 0.126 Uiso 0.481(6) 1 calc R U P A 2
C12' C 0.5427(5) 0.4836(2) 0.7992(11) 0.095(9) Uiso 0.481(6) 1 d D . P A 2
H12' H 0.572627 0.469523 0.826322 0.114 Uiso 0.481(6) 1 calc R U P A 2
N2' N 0.5034(2) 0.50144(12) 0.8440(9) 0.042(4) Uiso 0.481(6) 1 d D . P A 2
O21 O 0.6021(5) 0.5256(5) -0.0057(7) 0.089(3) Uani 1 1 d . . . . .
O22 O 0.6010(5) 0.5245(6) 0.1264(7) 0.094(3) Uani 1 1 d . . . . .
O23 O 0.9228(5) 0.5251(5) -0.0071(7) 0.089(3) Uani 1 1 d . . . . .
O24 O 0.9229(4) 0.5256(5) 0.1285(7) 0.088(3) Uani 1 1 d . . . . .
C21 C 0.6309(6) 0.53097(12) 0.0601(10) 0.072(4) Uani 1 1 d . . . . .
C22 C 0.7024(5) 0.53429(6) 0.0607(7) 0.068(3) Uani 1 1 d D . . . .
C23 C 0.7375(6) 0.53654(12) -0.0083(10) 0.123(5) Uani 1 1 d D . . . .
H23 H 0.715105 0.535909 -0.058921 0.147 Uiso 1 1 calc R U . . .
C24 C 0.8021(6) 0.5397(3) -0.0137(8) 0.111(6) Uani 1 1 d D . . . .
C25 C 0.8337(5) 0.5399(3) 0.0609(7) 0.068(4) Uani 1 1 d D . . . .
C26 C 0.8026(5) 0.5384(3) 0.1346(8) 0.109(6) Uani 1 1 d D . . . .
C27 C 0.7338(6) 0.5352(3) 0.1328(7) 0.131(6) Uani 1 1 d D . . . .
C28 C 0.8990(5) 0.5289(6) 0.0620(9) 0.068(4) Uani 1 1 d . . . . .
N24 N 0.8331(10) 0.5417(4) -0.0861(9) 0.08(3) Uiso 0.1 1 d D . P . .
N26 N 0.8305(10) 0.5390(4) 0.2084(8) 0.02(3) Uiso 0.035 1 d D . P . .
N27 N 0.7043(10) 0.5331(4) 0.2066(9) 0.11(8) Uiso 0.06 1 d D . P . .
O31 O 0.5249(5) 0.6024(4) 0.1305(7) 0.087(3) Uani 1 1 d . . . . .
O32 O 0.5244(5) 0.6018(4) -0.0087(7) 0.087(3) Uani 1 1 d . . . . .
O33 O 0.5253(5) 0.9223(4) -0.0103(7) 0.085(3) Uani 1 1 d . . . . .
O34 O 0.5242(5) 0.9220(4) 0.1311(7) 0.086(3) Uani 1 1 d . . . . .
C31 C 0.52994(12) 0.6310(6) 0.0624(10) 0.070(4) Uani 1 1 d . . . . .
C32 C 0.53312(6) 0.7016(5) 0.0601(7) 0.067(3) Uani 1 1 d D . . . .
C33 C 0.53477(12) 0.7355(6) -0.0088(10) 0.139(6) Uani 1 1 d D . . . .
H33 H 0.533749 0.712793 -0.059335 0.166 Uiso 1 1 calc R U . . .
C34 C 0.5379(3) 0.8013(6) -0.0138(8) 0.115(6) Uani 1 1 d D . . . .
C35 C 0.5386(3) 0.8335(5) 0.0616(7) 0.069(4) Uani 1 1 d D . . . .
C36 C 0.5377(4) 0.8032(6) 0.1361(8) 0.119(6) Uani 1 1 d D . . . .
C37 C 0.5346(3) 0.7342(6) 0.1341(7) 0.130(6) Uani 1 1 d D . . . .
C38 C 0.5283(6) 0.8982(6) 0.0596(10) 0.069(4) Uani 1 1 d . . . . .
N34 N 0.5393(4) 0.8319(10) -0.0860(9) 0.08(3) Uiso 0.11 1 d D . P . .
N36 N 0.5387(4) 0.8319(10) 0.2093(8) 0.04(2) Uiso 0.055 1 d D . P . .
N37 N 0.5330(4) 0.7042(10) 0.2070(9) 0.07(7) Uiso 0.04 1 d D . P . .
O1W O 0.767(3) 0.522(3) 0.348(4) 0.32(3) Uiso 0.5 1 d . . P . .
O1W' O 0.619(3) 0.378(3) 0.271(3) 0.28(2) Uiso 0.5 1 d . . P . .
O2W O 0.391(5) 0.263(5) 0.353(6) 0.29(4) Uiso 0.3 1 d . . P . .
O2W' O 0.809(3) 0.609(3) 0.324(4) 0.19(2) Uiso 0.3 1 d . . P . .
O3W O 0.754(4) 0.547(4) -0.232(5) 0.25(3) Uiso 0.3 1 d . . P . .
O3W' O 0.807(3) 0.607(3) -0.209(4) 0.17(2) Uiso 0.3 1 d . . P . .
O4W O 0.333333 0.666667 -0.069(9) 0.19(5) Uiso 0.25 3 d S . P . .
O4W' O 0.333333 0.666667 0.012(7) 0.14(3) Uiso 0.25 3 d S . P . .
O4W" O 0.333333 0.666667 0.089(8) 0.15(4) Uiso 0.25 3 d S . P . .
O4W* O 0.333333 0.666667 0.197(11) 0.24(7) Uiso 0.25 3 d S . P . .
O5W O 0.876(4) 0.742(4) 0.063(5) 0.26(4) Uiso 0.3 1 d . . P . .
O5W' O 0.961(4) 0.743(4) 0.059(5) 0.23(3) Uiso 0.3 1 d . . P . .
O6W O 1.000000 1.000000 0.33(2) 0.38(19) Uiso 0.1667 3 d S . P . .
O6W' O 1.000000 1.000000 0.500(11) 0.18(7) Uiso 0.1667 3 d S . P . .
O7W O 0.504(4) 0.720(4) 0.346(6) 0.28(4) Uiso 0.3 1 d . . P . .
O8W O 0.735(2) 0.728(2) 0.069(3) 0.126(13) Uiso 0.3 1 d . . P . .
O9W O 0.728(3) 0.727(3) -0.036(4) 0.32(3) Uiso 0.5 1 d . . P . .
O10W O 0.666667 0.333333 0.187(15) 0.31(11) Uiso 0.25 3 d S . P . .
O11W O 0.666667 0.333333 -0.045(9) 0.18(5) Uiso 0.25 3 d S . P . .
O12W O 0.592(5) 0.831(5) -0.225(6) 0.29(4) Uiso 0.3 1 d . . P . .
O13W O 0.689(4) 0.694(4) -0.154(5) 0.22(3) Uiso 0.3 1 d . . P . .
O14W O 0.612(4) 0.234(4) -0.145(5) 0.23(3) Uiso 0.3 1 d . . P . .
O15W O 0.316(4) 0.312(4) 0.839(5) 0.22(3) Uiso 0.3 1 d . . P . .
O16W O 1.000000 1.000000 0.1535(17) 0.033(5) Uiso 0.3333 3 d S . P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O22 2.017(9) . ?
Zn1 N1 2.018(14) . ?
Zn1 N1' 2.024(13) . ?
Zn1 O34 2.028(10) 3_565 ?
Zn1 O31 2.032(8) . ?
Zn1 O24 2.037(10) 2_655 ?
Zn1 Zn2 2.9704(16) . ?
Zn2 O32 2.023(9) . ?
Zn2 N2' 2.030(15) 1_554 ?
Zn2 O21 2.032(9) . ?
Zn2 O23 2.032(10) 2_655 ?
Zn2 O33 2.037(10) 3_565 ?
Zn2 N2 2.110(12) 1_554 ?
N1 C1 1.300(14) . ?
N1 C5 1.324(16) . ?
C1 C2 1.358(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.291(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(18) . ?
C3 C6 1.414(17) . ?
C4 C5 1.347(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.24(2) . ?
C6 C7 1.353(16) . ?
C6 H6 1.0000 . ?
O1 H1A 0.8400 . ?
C7 O2 1.336(17) . ?
C7 C10 1.439(17) . ?
C7 H7 1.0000 . ?
O2 H2A 0.8400 . ?
C8 N2 1.331(10) . ?
C8 C9 1.387(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(13) . ?
C11 C12 1.363(17) . ?
C11 H11 0.9500 . ?
C12 N2 1.327(13) . ?
C12 H12 0.9500 . ?
N1' C5' 1.296(17) . ?
N1' C1' 1.321(12) . ?
C1' C2' 1.364(14) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.346(17) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.306(19) . ?
C3' C6' 1.426(18) . ?
C4' C5' 1.367(18) . ?
C4' H4' 0.9500 . ?
C5' H5' 0.9500 . ?
C6' O1' 1.217(18) . ?
C6' C7' 1.330(14) . ?
C6' H6' 1.0000 . ?
O1' H1'A 0.8400 . ?
C7' O2' 1.338(19) . ?
C7' C10' 1.423(18) . ?
C7' H7' 1.0000 . ?
O2' H2'A 0.8400 . ?
C8' N2' 1.326(12) . ?
C8' C9' 1.358(18) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.347(15) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.376(15) . ?
C11' C12' 1.372(19) . ?
C11' H11' 0.9500 . ?
C12' N2' 1.314(14) . ?
C12' H12' 0.9500 . ?
O21 C21 1.211(18) . ?
O22 C21 1.227(18) . ?
O23 C28 1.254(18) . ?
O24 C28 1.213(18) . ?
C21 C22 1.510(16) . ?
C22 C23 1.340(18) . ?
C22 C27 1.349(17) . ?
C23 C24 1.367(18) . ?
C23 H23 0.9500 . ?
C24 N24 1.343(11) . ?
C24 C25 1.387(17) . ?
C25 C26 1.365(16) . ?
C25 C28 1.547(16) . ?
C26 N26 1.338(11) . ?
C26 C27 1.454(16) . ?
C27 N27 1.346(11) . ?
O31 C31 1.244(18) . ?
O32 C31 1.290(18) . ?
O33 C38 1.263(18) . ?
O34 C38 1.290(18) . ?
C31 C32 1.494(16) . ?
C32 C33 1.328(19) . ?
C32 C37 1.384(17) . ?
C33 C34 1.394(18) . ?
C33 H33 0.9500 . ?
C34 N34 1.338(11) . ?
C34 C35 1.404(17) . ?
C35 C36 1.371(16) . ?
C35 C38 1.523(17) . ?
C36 N36 1.334(11) . ?
C36 C37 1.460(16) . ?
C37 N37 1.340(11) . ?
O1W O2W' 1.69(7) . ?
O2W O2W' 1.44(10) 2_655 ?
O3W O3W' 1.29(8) . ?
O4W O4W' 1.31(17) . ?
O4W' O4W" 1.26(14) . ?
O4W" O4W* 1.7(2) . ?
O8W O9W 1.72(7) . ?

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
O22 Zn1 N1 95.0(4) . . ?
O22 Zn1 N1' 106.6(4) . . ?
O22 Zn1 O34 158.3(5) . 3_565 ?
N1 Zn1 O34 106.3(4) . 3_565 ?
N1' Zn1 O34 95.0(4) . 3_565 ?
O22 Zn1 O31 90.8(4) . . ?
N1 Zn1 O31 91.5(4) . . ?
N1' Zn1 O31 106.1(4) . . ?
O34 Zn1 O31 85.0(4) 3_565 . ?
O22 Zn1 O24 85.2(4) . 2_655 ?
N1 Zn1 O24 109.2(4) . 2_655 ?
N1' Zn1 O24 94.7(4) . 2_655 ?
O34 Zn1 O24 91.2(4) 3_565 2_655 ?
O31 Zn1 O24 159.1(5) . 2_655 ?
O22 Zn1 Zn2 78.0(3) . . ?
N1 Zn1 Zn2 168.84(16) . . ?
N1' Zn1 Zn2 172.10(15) . . ?
O34 Zn1 Zn2 80.3(3) 3_565 . ?
O31 Zn1 Zn2 80.0(3) . . ?
O24 Zn1 Zn2 79.1(3) 2_655 . ?
O32 Zn2 N2' 100.0(3) . 1_554 ?
O32 Zn2 O21 90.6(4) . . ?
N2' Zn2 O21 99.8(4) 1_554 . ?
O32 Zn2 O23 158.8(5) . 2_655 ?
O21 Zn2 O23 85.4(4) . 2_655 ?
O32 Zn2 O33 85.3(4) . 3_565 ?
N2' Zn2 O33 101.3(4) 1_554 3_565 ?
O21 Zn2 O33 158.9(5) . 3_565 ?
O23 Zn2 O33 90.9(4) 2_655 3_565 ?
O32 Zn2 N2 100.6(4) . 1_554 ?
O21 Zn2 N2 103.8(3) . 1_554 ?
O23 Zn2 N2 100.6(4) 2_655 1_554 ?
O33 Zn2 N2 97.3(3) 3_565 1_554 ?
O32 Zn2 Zn1 79.8(3) . . ?
N2' Zn2 Zn1 178.16(15) 1_554 . ?
O21 Zn2 Zn1 78.4(3) . . ?
O23 Zn2 Zn1 79.0(3) 2_655 . ?
O33 Zn2 Zn1 80.6(3) 3_565 . ?
N2 Zn2 Zn1 177.80(7) 1_554 . ?
C1 N1 C5 112.8(13) . . ?
C1 N1 Zn1 126.6(9) . . ?
C5 N1 Zn1 120.2(10) . . ?
N1 C1 C2 124.4(10) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 124.7(12) . . ?
C3 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C2 C3 C4 111.3(14) . . ?
C2 C3 C6 136.0(17) . . ?
C4 C3 C6 112.7(15) . . ?
C5 C4 C3 123.7(17) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
N1 C5 C4 123.1(16) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O1 C6 C7 120.2(19) . . ?
O1 C6 C3 122.7(19) . . ?
C7 C6 C3 116.2(14) . . ?
O1 C6 H6 93.1 . . ?
C7 C6 H6 93.1 . . ?
C3 C6 H6 93.1 . . ?
C6 O1 H1A 109.5 . . ?
O2 C7 C6 97.3(15) . . ?
O2 C7 C10 109.4(14) . . ?
C6 C7 C10 117.3(11) . . ?
O2 C7 H7 110.7 . . ?
C6 C7 H7 110.7 . . ?
C10 C7 H7 110.7 . . ?
C7 O2 H2A 109.5 . . ?
N2 C8 C9 116.5(9) . . ?
N2 C8 H8 121.8 . . ?
C9 C8 H8 121.8 . . ?
C10 C9 C8 124.0(10) . . ?
C10 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C9 C10 C11 115.5(12) . . ?
C9 C10 C7 130.6(10) . . ?
C11 C10 C7 113.9(10) . . ?
C12 C11 C10 121.4(11) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N2 C12 C11 120.2(10) . . ?
N2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 N2 C8 122.4(11) . . ?
C12 N2 Zn2 118.5(7) . 1_556 ?
C8 N2 Zn2 118.4(8) . 1_556 ?
C5' N1' C1' 113.4(13) . . ?
C5' N1' Zn1 125.2(10) . . ?
C1' N1' Zn1 121.4(8) . . ?
N1' C1' C2' 121.9(10) . . ?
N1' C1' H1' 119.0 . . ?
C2' C1' H1' 119.0 . . ?
C3' C2' C1' 124.6(10) . . ?
C3' C2' H2' 117.7 . . ?
C1' C2' H2' 117.7 . . ?
C4' C3' C2' 111.8(14) . . ?
C4' C3' C6' 129.6(18) . . ?
C2' C3' C6' 118.6(17) . . ?
C3' C4' C5' 123.3(18) . . ?
C3' C4' H4' 118.3 . . ?
C5' C4' H4' 118.3 . . ?
N1' C5' C4' 125.0(17) . . ?
N1' C5' H5' 117.5 . . ?
C4' C5' H5' 117.5 . . ?
O1' C6' C7' 108.3(17) . . ?
O1' C6' C3' 115.2(17) . . ?
C7' C6' C3' 118.5(11) . . ?
O1' C6' H6' 104.4 . . ?
C7' C6' H6' 104.4 . . ?
C3' C6' H6' 104.4 . . ?
C6' O1' H1'A 109.5 . . ?
C6' C7' O2' 103.6(18) . . ?
C6' C7' C10' 126.7(9) . . ?
O2' C7' C10' 105.9(16) . . ?
C6' C7' H7' 106.4 . . ?
O2' C7' H7' 106.4 . . ?
C10' C7' H7' 106.4 . . ?
C7' O2' H2'A 109.5 . . ?
N2' C8' C9' 122.9(11) . . ?
N2' C8' H8' 118.6 . . ?
C9' C8' H8' 118.6 . . ?
C10' C9' C8' 121.3(11) . . ?
C10' C9' H9' 119.4 . . ?
C8' C9' H9' 119.4 . . ?
C9' C10' C11' 115.9(13) . . ?
C9' C10' C7' 120.5(11) . . ?
C11' C10' C7' 123.7(12) . . ?
C12' C11' C10' 120.4(12) . . ?
C12' C11' H11' 119.8 . . ?
C10' C11' H11' 119.8 . . ?
N2' C12' C11' 122.6(12) . . ?
N2' C12' H12' 118.7 . . ?
C11' C12' H12' 118.7 . . ?
C12' N2' C8' 117.0(14) . . ?
C21 O21 Zn2 129.7(10) . . ?
C21 O22 Zn1 130.6(10) . . ?
C28 O23 Zn2 127.3(9) . 3_665 ?
C28 O24 Zn1 127.9(10) . 3_665 ?
O21 C21 O22 123.1(12) . . ?
O21 C21 C22 118.3(13) . . ?
O22 C21 C22 117.9(13) . . ?
C23 C22 C27 116.9(12) . . ?
C23 C22 C21 123.0(12) . . ?
C27 C22 C21 120.2(11) . . ?
C22 C23 C24 127.0(14) . . ?
C22 C23 H23 116.5 . . ?
C24 C23 H23 116.5 . . ?
N24 C24 C23 122.6(15) . . ?
N24 C24 C25 121.8(14) . . ?
C23 C24 C25 115.6(11) . . ?
C26 C25 C24 121.9(11) . . ?
C26 C25 C28 117.5(10) . . ?
C24 C25 C28 119.7(11) . . ?
N26 C26 C25 124.7(13) . . ?
N26 C26 C27 117.7(13) . . ?
C25 C26 C27 117.6(10) . . ?
N27 C27 C22 122.9(14) . . ?
N27 C27 C26 116.1(13) . . ?
C22 C27 C26 121.0(10) . . ?
O24 C28 O23 126.2(12) . . ?
O24 C28 C25 118.0(12) . . ?
O23 C28 C25 115.8(12) . . ?
C31 O31 Zn1 127.3(9) . . ?
C31 O32 Zn2 127.0(9) . . ?
C38 O33 Zn2 125.3(10) . 2_665 ?
C38 O34 Zn1 125.5(9) . 2_665 ?
O31 C31 O32 125.9(11) . . ?
O31 C31 C32 118.5(12) . . ?
O32 C31 C32 115.0(12) . . ?
C33 C32 C37 117.5(11) . . ?
C33 C32 C31 124.0(12) . . ?
C37 C32 C31 118.4(11) . . ?
C32 C33 C34 126.0(14) . . ?
C32 C33 H33 117.0 . . ?
C34 C33 H33 117.0 . . ?
N34 C34 C33 122.2(15) . . ?
N34 C34 C35 121.8(14) . . ?
C33 C34 C35 116.0(11) . . ?
C36 C35 C34 122.6(11) . . ?
C36 C35 C38 118.9(11) . . ?
C34 C35 C38 117.8(11) . . ?
N36 C36 C35 124.8(14) . . ?
N36 C36 C37 118.5(14) . . ?
C35 C36 C37 116.8(10) . . ?
N37 C37 C32 122.1(13) . . ?
N37 C37 C36 116.7(13) . . ?
C32 C37 C36 121.2(10) . . ?
O33 C38 O34 128.0(12) . . ?
O33 C38 C35 117.3(12) . . ?
O34 C38 C35 114.7(12) . . ?
O2W O2W' O1W 84(6) 3_665 . ?
O4W" O4W' O4W 180.00(5) . . ?
O4W' O4W" O4W* 180.00(6) . . ?

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
C5 N1 C1 C2 0.6(4) . . . . ?
Zn1 N1 C1 C2 -171.7(3) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 C6 -179.8(7) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C6 C3 C4 C5 179.3(7) . . . . ?
C1 N1 C5 C4 -1.1(8) . . . . ?
Zn1 N1 C5 C4 171.6(6) . . . . ?
C3 C4 C5 N1 1.0(12) . . . . ?
C2 C3 C6 O1 145.7(18) . . . . ?
C4 C3 C6 O1 -34(2) . . . . ?
C2 C3 C6 C7 -45.0(17) . . . . ?
C4 C3 C6 C7 135.7(12) . . . . ?
O1 C6 C7 O2 -129(2) . . . . ?
C3 C6 C7 O2 61.4(19) . . . . ?
O1 C6 C7 C10 -13(2) . . . . ?
C3 C6 C7 C10 177.6(9) . . . . ?
N2 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C8 C9 C10 C7 -179.99(18) . . . . ?
O2 C7 C10 C9 93.9(14) . . . . ?
C6 C7 C10 C9 -15.5(9) . . . . ?
O2 C7 C10 C11 -86.1(14) . . . . ?
C6 C7 C10 C11 164.5(9) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C7 C10 C11 C12 179.9(2) . . . . ?
C10 C11 C12 N2 0.1(3) . . . . ?
C11 C12 N2 C8 -0.1(3) . . . . ?
C11 C12 N2 Zn2 -170.7(2) . . . 1_556 ?
C9 C8 N2 C12 0.01(17) . . . . ?
C9 C8 N2 Zn2 170.69(19) . . . 1_556 ?
C5' N1' C1' C2' -0.4(4) . . . . ?
Zn1 N1' C1' C2' -179.0(3) . . . . ?
N1' C1' C2' C3' -0.3(4) . . . . ?
C1' C2' C3' C4' 0.6(8) . . . . ?
C1' C2' C3' C6' 179.8(4) . . . . ?
C2' C3' C4' C5' -0.3(10) . . . . ?
C6' C3' C4' C5' -179.4(7) . . . . ?
C1' N1' C5' C4' 0.7(8) . . . . ?
Zn1 N1' C5' C4' 179.3(6) . . . . ?
C3' C4' C5' N1' -0.4(12) . . . . ?
C4' C3' C6' O1' 58(2) . . . . ?
C2' C3' C6' O1' -121(2) . . . . ?
C4' C3' C6' C7' -73(2) . . . . ?
C2' C3' C6' C7' 107.9(19) . . . . ?
O1' C6' C7' O2' 170(2) . . . . ?
C3' C6' C7' O2' -56(3) . . . . ?
O1' C6' C7' C10' 48(3) . . . . ?
C3' C6' C7' C10' -178.4(15) . . . . ?
N2' C8' C9' C10' 0.0(3) . . . . ?
C8' C9' C10' C11' 0.0(4) . . . . ?
C8' C9' C10' C7' -179.92(18) . . . . ?
C6' C7' C10' C9' -111.2(17) . . . . ?
O2' C7' C10' C9' 127.6(18) . . . . ?
C6' C7' C10' C11' 68.9(17) . . . . ?
O2' C7' C10' C11' -52.3(18) . . . . ?
C9' C10' C11' C12' 0.0(4) . . . . ?
C7' C10' C11' C12' 180.0(2) . . . . ?
C10' C11' C12' N2' -0.1(4) . . . . ?
C11' C12' N2' C8' 0.0(3) . . . . ?
C11' C12' N2' Zn2 179.0(2) . . . 1_556 ?
C9' C8' N2' C12' 0.02(18) . . . . ?
C9' C8' N2' Zn2 -179.01(19) . . . 1_556 ?
Zn2 O21 C21 O22 -3.9(14) . . . . ?
Zn2 O21 C21 C22 166.3(6) . . . . ?
Zn1 O22 C21 O21 3.1(15) . . . . ?
Zn1 O22 C21 C22 -167.1(6) . . . . ?
O21 C21 C22 C23 4.8(6) . . . . ?
O22 C21 C22 C23 175.5(6) . . . . ?
O21 C21 C22 C27 -175.3(7) . . . . ?
O22 C21 C22 C27 -4.6(7) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?
C21 C22 C23 C24 179.9(3) . . . . ?
C22 C23 C24 N24 180.0(4) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
N24 C24 C25 C26 179.4(6) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
N24 C24 C25 C28 -11.1(10) . . . . ?
C23 C24 C25 C28 168.4(6) . . . . ?
C24 C25 C26 N26 -179.7(6) . . . . ?
C28 C25 C26 N26 10.6(10) . . . . ?
C24 C25 C26 C27 1.1(9) . . . . ?
C28 C25 C26 C27 -168.6(7) . . . . ?
C23 C22 C27 N27 -179.9(5) . . . . ?
C21 C22 C27 N27 0.2(7) . . . . ?
C23 C22 C27 C26 0.0(6) . . . . ?
C21 C22 C27 C26 -179.9(4) . . . . ?
N26 C26 C27 N27 0.1(9) . . . . ?
C25 C26 C27 N27 179.3(6) . . . . ?
N26 C26 C27 C22 -179.8(5) . . . . ?
C25 C26 C27 C22 -0.5(8) . . . . ?
Zn1 O24 C28 O23 -8.7(18) 3_665 . . . ?
Zn1 O24 C28 C25 172.2(6) 3_665 . . . ?
Zn2 O23 C28 O24 8.2(18) 3_665 . . . ?
Zn2 O23 C28 C25 -172.7(6) 3_665 . . . ?
C26 C25 C28 O24 -6.1(13) . . . . ?
C24 C25 C28 O24 -176.1(9) . . . . ?
C26 C25 C28 O23 174.7(8) . . . . ?
C24 C25 C28 O23 4.7(13) . . . . ?
Zn1 O31 C31 O32 -4.6(13) . . . . ?
Zn1 O31 C31 C32 166.8(5) . . . . ?
Zn2 O32 C31 O31 4.1(13) . . . . ?
Zn2 O32 C31 C32 -167.5(5) . . . . ?
O31 C31 C32 C33 -176.4(5) . . . . ?
O32 C31 C32 C33 -4.1(5) . . . . ?
O31 C31 C32 C37 3.7(6) . . . . ?
O32 C31 C32 C37 176.0(6) . . . . ?
C37 C32 C33 C34 0.0(4) . . . . ?
C31 C32 C33 C34 -179.9(3) . . . . ?
C32 C33 C34 N34 -180.0(4) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
N34 C34 C35 C36 -179.5(6) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
N34 C34 C35 C38 10.3(10) . . . . ?
C33 C34 C35 C38 -169.0(6) . . . . ?
C34 C35 C36 N36 179.6(6) . . . . ?
C38 C35 C36 N36 -10.4(10) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C38 C35 C36 C37 169.1(7) . . . . ?
C33 C32 C37 N37 179.9(5) . . . . ?
C31 C32 C37 N37 -0.2(7) . . . . ?
C33 C32 C37 C36 0.1(6) . . . . ?
C31 C32 C37 C36 -180.0(4) . . . . ?
N36 C36 C37 N37 0.1(9) . . . . ?
C35 C36 C37 N37 -179.4(6) . . . . ?
N36 C36 C37 C32 179.8(5) . . . . ?
C35 C36 C37 C32 0.3(8) . . . . ?
Zn2 O33 C38 O34 -8.5(18) 2_665 . . . ?
Zn2 O33 C38 C35 172.2(6) 2_665 . . . ?
Zn1 O34 C38 O33 7.6(18) 2_665 . . . ?
Zn1 O34 C38 C35 -173.1(6) 2_665 . . . ?
C36 C35 C38 O33 -176.0(8) . . . . ?
C34 C35 C38 O33 -5.5(13) . . . . ?
C36 C35 C38 O34 4.6(12) . . . . ?
C34 C35 C38 O34 175.1(8) . . . . ?

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
_geom_hbond_publ_flag
C1^a H1^a N27 0.95 2.60 3.44(2) 147.1 . yes
C2^a H2^a O2^a 0.95 2.21 2.70(3) 110.8 . yes
C8^a H8^a O32 0.95 2.65 3.226(18) 119.2 1_556 yes
C9^a H9^a O1^a 0.95 2.13 2.67(3) 114.4 . yes
C12^a H12^a O23 0.95 2.63 3.228(18) 121.3 2_656 yes
C12^a H12^a N24 0.95 2.55 3.49(2) 167.7 2_656 yes
C1'^b H1'^b O1W' 0.95 2.60 3.46(6) 150.0 . yes
C5'^b H5'^b N36 0.95 2.66 3.46(2) 141.8 3_565 yes
C12'^b H12'^b O14W 0.95 2.52 3.41(7) 154.7 3_666 yes

_refine_diff_density_max         1.391
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.162

