# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2017

####################################################################### 
# 
# 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_160316-zh04-lbb_sq
_database_code_depnum_ccdc_archive 'CCDC 1504825'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-09-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H4 O16 Zn3, 2(C2 H8 N)'
_chemical_formula_sum            'C24 H20 N2 O16 Zn3'
_chemical_formula_weight         788.59
_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 0.0020 '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 0.2840 1.4300 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.3929(6)
_cell_length_b                   17.8516(8)
_cell_length_c                   26.7111(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6863.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.2025
_cell_measurement_theta_min      2.9256
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   82.00   1.0000   45.0500
omega____ theta____ kappa____ phi______ frames
    -       11.9127    0.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00    0.00   1.0000   45.0500
omega____ theta____ kappa____ phi______ frames
    -       11.9127    0.0000  -30.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0352142000
_diffrn_orient_matrix_UB_12      -0.0145238000
_diffrn_orient_matrix_UB_13      0.0158437000
_diffrn_orient_matrix_UB_21      -0.0150056000
_diffrn_orient_matrix_UB_22      0.0369808000
_diffrn_orient_matrix_UB_23      0.0054544000
_diffrn_orient_matrix_UB_31      -0.0310240000
_diffrn_orient_matrix_UB_32      -0.0013883000
_diffrn_orient_matrix_UB_33      -0.0205883000
_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                5019
_reflns_number_total             7193
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    ?
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.044
_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)+(0.0823P)²+0.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C28
 1.4 with sigma of 0.02
 N2-C26
 1.4 with sigma of 0.02
 N2-C27
 1.4 with sigma of 0.02
 C26-C27
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N3, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H26A(0.5) H26B(0.5) H26C(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5)
6.a Riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C12(H12), C16(H16), C17(H17), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56416(4) 0.47132(3) 0.70404(2) 0.01635(16) Uani 1 1 d . . . . .
Zn2 Zn 0.75417(4) 0.53592(3) 0.34199(2) 0.01638(16) Uani 1 1 d . . . . .
Zn3 Zn 0.86657(4) 0.45782(3) 0.44410(2) 0.02136(17) Uani 1 1 d . . . . .
O1 O 0.5426(3) 0.4966(3) 0.63409(13) 0.0388(10) Uani 1 1 d . . . . .
O2 O 0.4912(4) 0.3845(3) 0.61425(17) 0.0617(14) Uani 1 1 d . . . . .
O3 O 0.6656(3) 0.4959(3) 0.39668(13) 0.0378(10) Uani 1 1 d . . . . .
O4 O 0.8042(3) 0.4368(2) 0.32442(13) 0.0325(9) Uani 1 1 d . . . . .
O5 O 0.8822(3) 0.3876(2) 0.38887(14) 0.0430(11) Uani 1 1 d . . . . .
O6 O 0.7412(3) 0.4753(3) 0.46711(16) 0.0522(14) Uani 1 1 d . . . . .
O7 O 0.9193(3) 0.4013(2) 0.49837(13) 0.0327(9) Uani 1 1 d . . . . .
O8 O 1.0578(3) 0.4200(3) 0.4658(2) 0.0631(14) Uani 1 1 d . . . . .
O9 O 1.0827(3) 0.4471(2) 0.57753(16) 0.0365(10) Uani 1 1 d . . . . .
O10 O 1.2008(3) 0.3848(2) 0.61193(14) 0.0353(9) Uani 1 1 d . . . . .
O11 O 0.9463(3) 0.43349(19) 0.24126(13) 0.0278(8) Uani 1 1 d . . . . .
O12 O 0.8134(3) 0.4038(3) 0.20426(17) 0.0566(13) Uani 1 1 d . . . . .
O13 O 0.4806(2) 0.39065(19) 0.73022(13) 0.0244(8) Uani 1 1 d . . . . .
O14 O 0.3556(2) 0.44775(19) 0.70171(12) 0.0211(8) Uani 1 1 d . . . . .
O15 O 0.1605(2) 0.4225(2) 0.71520(14) 0.0322(9) Uani 1 1 d . . . . .
O16 O 0.1743(2) 0.4021(2) 0.79566(13) 0.0297(9) Uani 1 1 d . . . . .
C1 C 0.5095(4) 0.4507(4) 0.6041(2) 0.0366(14) Uani 1 1 d . . . . .
C2 C 0.5013(4) 0.4772(4) 0.55040(19) 0.0364(15) Uani 1 1 d . . . . .
C3 C 0.5793(4) 0.4749(4) 0.52131(19) 0.0370(16) Uani 1 1 d . . . . .
H3 H 0.6346 0.4591 0.5359 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5804(4) 0.4950(4) 0.47105(18) 0.0315(13) Uani 1 1 d . . . . .
C5 C 0.6690(4) 0.4880(3) 0.44238(19) 0.0275(12) Uani 1 1 d . . . . .
C6 C 0.8510(3) 0.3874(3) 0.34508(19) 0.0230(11) Uani 1 1 d . . . . .
C7 C 1.0053(4) 0.3871(3) 0.4939(2) 0.0283(12) Uani 1 1 d . . . . .
C8 C 1.0375(3) 0.3177(3) 0.5214(2) 0.0260(12) Uani 1 1 d . . . . .
C9 C 1.0961(4) 0.3175(3) 0.56182(19) 0.0235(11) Uani 1 1 d . . . . .
C10 C 1.1302(4) 0.3884(3) 0.5853(2) 0.0284(12) Uani 1 1 d . . . . .
C11 C 1.1255(5) 0.2500 0.5821(3) 0.0276(17) Uani 1 2 d S T P . .
H11 H 1.1652 0.2500 0.6096 0.033 Uiso 1 2 calc RS T P . .
C12 C 1.0087(5) 0.2500 0.5011(3) 0.0326(19) Uani 1 2 d S T P . .
H12 H 0.9694 0.2500 0.4735 0.039 Uiso 1 2 calc RS T P . .
C13 C 0.8687(3) 0.3180(3) 0.31526(17) 0.0189(10) Uani 1 1 d . . . . .
C14 C 0.8747(3) 0.3183(3) 0.26298(18) 0.0206(11) Uani 1 1 d . . . . .
C15 C 0.8763(4) 0.3907(3) 0.23377(19) 0.0275(12) Uani 1 1 d . . . . .
C16 C 0.8795(5) 0.2500 0.2374(3) 0.0269(17) Uani 1 2 d S T P . .
H16 H 0.8859 0.2500 0.2028 0.032 Uiso 1 2 calc RS T P . .
C17 C 0.8669(5) 0.2500 0.3402(3) 0.0213(15) Uani 1 2 d S T P . .
H17 H 0.8644 0.2500 0.3750 0.026 Uiso 1 2 calc RS T P . .
C18 C 0.3962(3) 0.3901(3) 0.71842(16) 0.0173(10) Uani 1 1 d . . . . .
C19 C 0.3434(3) 0.3184(3) 0.72577(17) 0.0177(10) Uani 1 1 d . . . . .
C20 C 0.2519(3) 0.3178(3) 0.74116(17) 0.0168(10) Uani 1 1 d . . . . .
C21 C 0.1931(3) 0.3869(3) 0.75098(19) 0.0204(10) Uani 1 1 d . . . . .
C22 C 0.2070(5) 0.2500 0.7499(3) 0.0219(15) Uani 1 2 d S T P . .
H22 H 0.1462 0.2500 0.7618 0.026 Uiso 1 2 calc RS T P . .
C23 C 0.3898(4) 0.2500 0.7197(2) 0.0167(14) Uani 1 2 d S T P . .
H23 H 0.4526 0.2500 0.7114 0.020 Uiso 1 2 calc RS T P . .
N1 N 1.1115(6) 0.5231(8) 0.3846(4) 0.147(5) Uani 1 1 d . . . . .
H1A H 1.0963 0.5714 0.3845 0.176 Uiso 1 1 calc R . . . .
H1B H 1.0787 0.5015 0.4089 0.176 Uiso 1 1 calc R . . . .
C24 C 1.2043(9) 0.5180(14) 0.3975(5) 0.288(16) Uani 1 1 d . . . . .
H24A H 1.2293 0.4690 0.3914 0.432 Uiso 1 1 d R . . . .
H24B H 1.2095 0.5297 0.4325 0.432 Uiso 1 1 d R . . . .
H24C H 1.2383 0.5543 0.3783 0.432 Uiso 1 1 d R . . . .
C25 C 1.0813(12) 0.4920(15) 0.3384(5) 0.269(14) Uani 1 1 d . . . . .
H25A H 1.1056 0.5220 0.3116 0.404 Uiso 1 1 d R . . . .
H25B H 1.0147 0.4914 0.3367 0.404 Uiso 1 1 d R . . . .
H25C H 1.1045 0.4418 0.3355 0.404 Uiso 1 1 d R . . . .
N2 N 0.443(2) 0.2500 0.5581(11) 0.317(13) Uani 1 2 d DS TU P . .
H2A H 0.4715 0.2095 0.5703 0.381 Uiso 0.5 1 calc R . . . .
H2B H 0.4715 0.2905 0.5703 0.381 Uiso 0.5 1 calc R . . . .
C26 C 0.351(2) 0.2500 0.5712(11) 0.278(13) Uani 1 2 d DS TU P . .
H26A H 0.3203 0.2075 0.5568 0.417 Uiso 0.5 1 d R . . A -1
H26B H 0.3220 0.2952 0.5599 0.417 Uiso 0.5 1 d R . . A -1
H26C H 0.3479 0.2472 0.6070 0.417 Uiso 0.5 1 d R . . A -1
C27 C 0.448(3) 0.2500 0.5036(12) 0.327(15) Uani 1 2 d DS TU P . .
H27A H 0.4942 0.2148 0.4930 0.490 Uiso 0.5 1 d R . . B -1
H27B H 0.4643 0.2992 0.4921 0.490 Uiso 0.5 1 d R . . B -1
H27C H 0.3888 0.2360 0.4897 0.490 Uiso 0.5 1 d R . . B -1
N3 N 0.635(2) 0.2500 0.2573(11) 0.308(13) Uani 1 2 d DS TU P . .
H3A H 0.6937 0.2500 0.2463 0.369 Uiso 1 2 calc RS T P . .
H3B H 0.5959 0.2500 0.2316 0.369 Uiso 1 2 calc RS T P . .
C28 C 0.6147(10) 0.1834(11) 0.2972(6) 0.201(7) Uani 1 1 d D U . . .
H28A H 0.6451 0.1954 0.3282 0.301 Uiso 1 1 d R . . . .
H28B H 0.6405 0.1381 0.2838 0.301 Uiso 1 1 d R . . . .
H28C H 0.5494 0.1767 0.3030 0.301 Uiso 1 1 d R . . . .


_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 1.947(4) . ?
Zn1 O11 1.974(3) 2_665 ?
Zn1 O13 2.002(3) . ?
Zn1 O16 2.010(3) 6_657 ?
Zn2 O3 2.067(4) . ?
Zn2 O4 1.968(3) . ?
Zn2 O10 1.985(4) 5_766 ?
Zn2 O14 1.986(3) 5_666 ?
Zn2 O15 2.096(4) 5_666 ?
Zn3 O5 1.949(4) . ?
Zn3 O6 1.932(4) . ?
Zn3 O7 1.922(3) . ?
Zn3 O9 1.937(4) 5_766 ?
O1 C1 1.241(7) . ?
O2 C1 1.241(7) . ?
O3 C5 1.230(6) . ?
O4 C6 1.239(6) . ?
O5 C6 1.253(6) . ?
O6 C5 1.252(6) . ?
O7 C7 1.269(7) . ?
O8 C7 1.216(7) . ?
O9 Zn3 1.937(4) 5_766 ?
O9 C10 1.268(6) . ?
O10 Zn2 1.985(4) 5_766 ?
O10 C10 1.241(6) . ?
O11 Zn1 1.974(3) 2_664 ?
O11 C15 1.280(6) . ?
O12 C15 1.223(7) . ?
O13 C18 1.255(6) . ?
O14 Zn2 1.986(3) 5_666 ?
O14 C18 1.265(6) . ?
O15 Zn2 2.096(4) 5_666 ?
O15 C21 1.240(6) . ?
O16 Zn1 2.010(3) 6_557 ?
O16 C21 1.254(6) . ?
C1 C2 1.514(8) . ?
C2 C3 1.366(8) . ?
C2 C4 1.399(7) 5_666 ?
C3 H3 0.9300 . ?
C3 C4 1.390(7) . ?
C4 C2 1.399(7) 5_666 ?
C4 C5 1.492(7) . ?
C6 C13 1.495(6) . ?
C7 C8 1.514(7) . ?
C8 C9 1.370(7) . ?
C8 C12 1.387(6) . ?
C9 C10 1.496(7) . ?
C9 C11 1.388(6) . ?
C11 C9 1.388(6) 8_565 ?
C11 H11 0.9300 . ?
C12 C8 1.387(6) 8_565 ?
C12 H12 0.9300 . ?
C13 C14 1.399(6) . ?
C13 C17 1.385(6) . ?
C14 C15 1.510(7) . ?
C14 C16 1.398(6) . ?
C16 C14 1.398(6) 8_565 ?
C16 H16 0.9300 . ?
C17 C13 1.385(6) 8_565 ?
C17 H17 0.9300 . ?
C18 C19 1.501(6) . ?
C19 C20 1.380(6) . ?
C19 C23 1.401(5) . ?
C20 C21 1.519(6) . ?
C20 C22 1.391(5) . ?
C22 C20 1.391(5) 8_565 ?
C22 H22 0.9300 . ?
C23 C19 1.401(5) 8_565 ?
C23 H23 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C24 1.383(15) . ?
N1 C25 1.420(15) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9598 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9602 . ?
C25 H25C 0.9602 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C26 1.370(18) . ?
N2 C27 1.458(18) . ?
C26 H26A 0.9604 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9591 . ?
C27 H27A 0.9598 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9599 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C28 1.625(16) 8_565 ?
N3 C28 1.625(16) . ?
C28 H28A 0.9597 . ?
C28 H28B 0.9598 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O11 105.78(17) . 2_665 ?
O1 Zn1 O13 113.95(15) . . ?
O1 Zn1 O16 105.77(17) . 6_657 ?
O11 Zn1 O13 113.43(15) 2_665 . ?
O11 Zn1 O16 125.97(15) 2_665 6_657 ?
O13 Zn1 O16 91.70(14) . 6_657 ?
O3 Zn2 O15 177.77(15) . 5_666 ?
O4 Zn2 O3 94.77(17) . . ?
O4 Zn2 O10 132.05(16) . 5_766 ?
O4 Zn2 O14 106.45(15) . 5_666 ?
O4 Zn2 O15 86.00(15) . 5_666 ?
O10 Zn2 O3 90.57(16) 5_766 . ?
O10 Zn2 O14 121.32(15) 5_766 5_666 ?
O10 Zn2 O15 90.46(16) 5_766 5_666 ?
O14 Zn2 O3 88.58(14) 5_666 . ?
O14 Zn2 O15 89.19(14) 5_666 5_666 ?
O6 Zn3 O5 116.9(2) . . ?
O6 Zn3 O9 107.8(2) . 5_766 ?
O7 Zn3 O5 100.84(17) . . ?
O7 Zn3 O6 102.33(17) . . ?
O7 Zn3 O9 122.43(17) . 5_766 ?
O9 Zn3 O5 107.14(18) 5_766 . ?
C1 O1 Zn1 121.9(4) . . ?
C5 O3 Zn2 135.8(4) . . ?
C6 O4 Zn2 137.1(3) . . ?
C6 O5 Zn3 131.9(4) . . ?
C5 O6 Zn3 129.6(4) . . ?
C7 O7 Zn3 114.7(3) . . ?
C10 O9 Zn3 124.7(4) . 5_766 ?
C10 O10 Zn2 125.8(4) . 5_766 ?
C15 O11 Zn1 112.1(3) . 2_664 ?
C18 O13 Zn1 120.0(3) . . ?
C18 O14 Zn2 134.0(3) . 5_666 ?
C21 O15 Zn2 121.5(3) . 5_666 ?
C21 O16 Zn1 107.9(3) . 6_557 ?
O1 C1 O2 124.7(6) . . ?
O1 C1 C2 115.9(6) . . ?
O2 C1 C2 119.2(6) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C4 117.9(5) . 5_666 ?
C4 C2 C1 124.4(5) 5_666 . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.5(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C4 C5 122.5(5) 5_666 . ?
C3 C4 C2 118.5(5) . 5_666 ?
C3 C4 C5 118.9(5) . . ?
O3 C5 O6 125.3(5) . . ?
O3 C5 C4 117.8(5) . . ?
O6 C5 C4 117.0(4) . . ?
O4 C6 O5 127.5(5) . . ?
O4 C6 C13 116.4(4) . . ?
O5 C6 C13 116.0(4) . . ?
O7 C7 C8 114.6(5) . . ?
O8 C7 O7 124.6(5) . . ?
O8 C7 C8 120.2(5) . . ?
C9 C8 C7 125.0(5) . . ?
C9 C8 C12 119.3(5) . . ?
C12 C8 C7 115.6(5) . . ?
C8 C9 C10 122.1(5) . . ?
C8 C9 C11 119.8(5) . . ?
C11 C9 C10 118.1(5) . . ?
O9 C10 C9 116.9(5) . . ?
O10 C10 O9 125.4(5) . . ?
O10 C10 C9 117.7(5) . . ?
C9 C11 C9 120.6(7) 8_565 . ?
C9 C11 H11 119.7 . . ?
C9 C11 H11 119.7 8_565 . ?
C8 C12 C8 121.2(7) . 8_565 ?
C8 C12 H12 119.4 . . ?
C8 C12 H12 119.4 8_565 . ?
C14 C13 C6 122.6(4) . . ?
C17 C13 C6 117.8(4) . . ?
C17 C13 C14 119.0(5) . . ?
C13 C14 C15 121.3(4) . . ?
C16 C14 C13 119.1(5) . . ?
C16 C14 C15 119.5(4) . . ?
O11 C15 C14 116.3(5) . . ?
O12 C15 O11 124.7(5) . . ?
O12 C15 C14 119.0(5) . . ?
C14 C16 C14 121.2(6) . 8_565 ?
C14 C16 H16 119.4 . . ?
C14 C16 H16 119.4 8_565 . ?
C13 C17 C13 122.3(6) . 8_565 ?
C13 C17 H17 118.8 . . ?
C13 C17 H17 118.8 8_565 . ?
O13 C18 O14 121.9(4) . . ?
O13 C18 C19 117.7(4) . . ?
O14 C18 C19 120.4(4) . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 C23 118.9(4) . . ?
C23 C19 C18 119.1(4) . . ?
C19 C20 C21 125.2(4) . . ?
C19 C20 C22 120.0(5) . . ?
C22 C20 C21 114.7(4) . . ?
O15 C21 O16 122.7(4) . . ?
O15 C21 C20 119.6(4) . . ?
O16 C21 C20 117.4(4) . . ?
C20 C22 C20 120.8(6) 8_565 . ?
C20 C22 H22 119.6 8_565 . ?
C20 C22 H22 119.6 . . ?
C19 C23 C19 121.2(6) 8_565 . ?
C19 C23 H23 119.4 8_565 . ?
C19 C23 H23 119.4 . . ?
H1A N1 H1B 107.0 . . ?
C24 N1 H1A 107.5 . . ?
C24 N1 H1B 107.5 . . ?
C24 N1 C25 119.1(13) . . ?
C25 N1 H1A 107.5 . . ?
C25 N1 H1B 107.5 . . ?
N1 C24 H24A 112.3 . . ?
N1 C24 H24B 107.7 . . ?
N1 C24 H24C 108.4 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 108.6 . . ?
N1 C25 H25B 110.6 . . ?
N1 C25 H25C 109.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H2A N2 H2B 108.5 . . ?
C26 N2 H2A 110.2 . . ?
C26 N2 H2B 110.2 . . ?
C26 N2 C27 107.3(18) . . ?
C27 N2 H2A 110.2 . . ?
C27 N2 H2B 110.2 . . ?
N2 C26 H26A 110.4 . . ?
N2 C26 H26B 110.2 . . ?
N2 C26 H26C 107.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 108.9 . . ?
N2 C27 H27B 109.3 . . ?
N2 C27 H27C 110.2 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H3A N3 H3B 110.3 . . ?
C28 N3 H3A 112.9 8_565 . ?
C28 N3 H3A 112.9 . . ?
C28 N3 H3B 112.9 8_565 . ?
C28 N3 H3B 112.9 . . ?
C28 N3 C28 94(2) 8_565 . ?
N3 C28 H28A 108.6 . . ?
N3 C28 H28B 107.6 . . ?
N3 C28 H28C 112.2 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -3.6(9) . . . . ?
Zn1 O1 C1 C2 -177.0(4) . . . . ?
Zn1 O11 C15 O12 5.3(7) 2_664 . . . ?
Zn1 O11 C15 C14 -176.5(3) 2_664 . . . ?
Zn1 O13 C18 O14 -18.9(6) . . . . ?
Zn1 O13 C18 C19 162.3(3) . . . . ?
Zn1 O16 C21 O15 13.9(6) 6_557 . . . ?
Zn1 O16 C21 C20 -160.9(3) 6_557 . . . ?
Zn2 O3 C5 O6 -30.5(10) . . . . ?
Zn2 O3 C5 C4 148.6(5) . . . . ?
Zn2 O4 C6 O5 0.7(9) . . . . ?
Zn2 O4 C6 C13 177.8(3) . . . . ?
Zn2 O10 C10 O9 11.0(8) 5_766 . . . ?
Zn2 O10 C10 C9 -166.8(4) 5_766 . . . ?
Zn2 O14 C18 O13 154.1(3) 5_666 . . . ?
Zn2 O14 C18 C19 -27.2(7) 5_666 . . . ?
Zn2 O15 C21 O16 130.1(4) 5_666 . . . ?
Zn2 O15 C21 C20 -55.3(5) 5_666 . . . ?
Zn3 O5 C6 O4 4.7(9) . . . . ?
Zn3 O5 C6 C13 -172.4(4) . . . . ?
Zn3 O6 C5 O3 -4.3(10) . . . . ?
Zn3 O6 C5 C4 176.6(4) . . . . ?
Zn3 O7 C7 O8 18.0(7) . . . . ?
Zn3 O7 C7 C8 -154.0(3) . . . . ?
Zn3 O9 C10 O10 51.0(8) 5_766 . . . ?
Zn3 O9 C10 C9 -131.2(4) 5_766 . . . ?
O1 C1 C2 C3 80.5(8) . . . . ?
O1 C1 C2 C4 -98.3(7) . . . 5_666 ?
O2 C1 C2 C3 -93.3(8) . . . . ?
O2 C1 C2 C4 87.9(9) . . . 5_666 ?
O4 C6 C13 C14 29.8(7) . . . . ?
O4 C6 C13 C17 -141.6(6) . . . . ?
O5 C6 C13 C14 -152.8(5) . . . . ?
O5 C6 C13 C17 35.8(7) . . . . ?
O7 C7 C8 C9 -112.7(6) . . . . ?
O7 C7 C8 C12 71.4(7) . . . . ?
O8 C7 C8 C9 74.9(8) . . . . ?
O8 C7 C8 C12 -101.0(7) . . . . ?
O13 C18 C19 C20 143.4(5) . . . . ?
O13 C18 C19 C23 -32.8(7) . . . . ?
O14 C18 C19 C20 -35.4(7) . . . . ?
O14 C18 C19 C23 148.4(5) . . . . ?
C1 C2 C3 C4 177.6(6) . . . . ?
C2 C3 C4 C2 3.5(11) . . . 5_666 ?
C2 C3 C4 C5 -177.9(6) . . . . ?
C2 C4 C5 O3 -11.6(9) 5_666 . . . ?
C2 C4 C5 O6 167.6(6) 5_666 . . . ?
C3 C4 C5 O3 170.0(6) . . . . ?
C3 C4 C5 O6 -10.9(9) . . . . ?
C4 C2 C3 C4 -3.5(11) 5_666 . . . ?
C6 C13 C14 C15 8.3(7) . . . . ?
C6 C13 C14 C16 -171.8(5) . . . . ?
C6 C13 C17 C13 170.2(4) . . . 8_565 ?
C7 C8 C9 C10 4.0(8) . . . . ?
C7 C8 C9 C11 -176.0(6) . . . . ?
C7 C8 C12 C8 176.7(5) . . . 8_565 ?
C8 C9 C10 O9 21.3(8) . . . . ?
C8 C9 C10 O10 -160.7(5) . . . . ?
C8 C9 C11 C9 0.1(11) . . . 8_565 ?
C9 C8 C12 C8 0.6(12) . . . 8_565 ?
C10 C9 C11 C9 -180.0(5) . . . 8_565 ?
C11 C9 C10 O9 -158.7(6) . . . . ?
C11 C9 C10 O10 19.3(8) . . . . ?
C12 C8 C9 C10 179.7(6) . . . . ?
C12 C8 C9 C11 -0.3(9) . . . . ?
C13 C14 C15 O11 64.0(6) . . . . ?
C13 C14 C15 O12 -117.6(6) . . . . ?
C13 C14 C16 C14 2.5(11) . . . 8_565 ?
C14 C13 C17 C13 -1.5(10) . . . 8_565 ?
C15 C14 C16 C14 -177.6(5) . . . 8_565 ?
C16 C14 C15 O11 -115.8(6) . . . . ?
C16 C14 C15 O12 62.5(8) . . . . ?
C17 C13 C14 C15 179.6(5) . . . . ?
C17 C13 C14 C16 -0.5(8) . . . . ?
C18 C19 C20 C21 1.8(7) . . . . ?
C18 C19 C20 C22 -176.8(5) . . . . ?
C18 C19 C23 C19 -179.6(4) . . . 8_565 ?
C19 C20 C21 O15 77.2(6) . . . . ?
C19 C20 C21 O16 -107.9(5) . . . . ?
C19 C20 C22 C20 -3.0(10) . . . 8_565 ?
C20 C19 C23 C19 4.1(9) . . . 8_565 ?
C21 C20 C22 C20 178.3(4) . . . 8_565 ?
C22 C20 C21 O15 -104.2(6) . . . . ?
C22 C20 C21 O16 70.8(6) . . . . ?
C23 C19 C20 C21 178.1(5) . . . . ?
C23 C19 C20 C22 -0.5(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
