# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_0h
_database_code_depnum_ccdc_archive 'CCDC 2002954'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N2 O6 Zn'
_chemical_formula_sum            'C28 H20 N2 O6 Zn'
_chemical_formula_weight         545.83

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      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                   9.6125(1)
_cell_length_b                   11.4482(1)
_cell_length_c                   12.0079(1)
_cell_angle_alpha                88.333(1)
_cell_angle_beta                 66.767(1)
_cell_angle_gamma                85.721(1)
_cell_volume                     1210.88(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    10564
_cell_measurement_theta_min      3.8690
_cell_measurement_theta_max      76.6140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.815
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.703
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'CrysAlis RED, Oxford Diffraction'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            14635
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         76.971
_diffrn_reflns_theta_full        67.700
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4858
_reflns_number_gt                4526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.6727P] 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         4858
_refine_ls_number_parameters     428
_refine_ls_number_restraints     715
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.049
_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 0.58798(3) 0.60475(2) 0.74377(2) 0.04347(11) Uani 1 1 d . U . . .
O1 O 0.39445(18) 0.57466(16) 0.87655(16) 0.0608(4) Uani 1 1 d . U . . .
O2 O 0.3425(2) 0.5230(2) 0.72269(17) 0.0770(5) Uani 1 1 d . U . . .
O3 O 0.0910(2) 0.43093(19) 0.76244(16) 0.0703(5) Uani 1 1 d . U . . .
H3A H 0.1790 0.4510 0.7213 0.105 Uiso 1 1 calc R U . . .
C1 C 0.3042(3) 0.5399(2) 0.8335(2) 0.0536(5) Uani 1 1 d . U . . .
C2 C 0.1469(2) 0.51913(18) 0.9193(2) 0.0463(4) Uani 1 1 d . U . . .
C3 C 0.0484(2) 0.46516(19) 0.8793(2) 0.0487(5) Uani 1 1 d . U . . .
C4 C 0.0968(2) 0.55285(18) 1.0393(2) 0.0472(4) Uani 1 1 d . U . . .
H4A H 0.1638 0.5892 1.0661 0.057 Uiso 1 1 calc R U . . .
N1 N 0.7054(10) 0.4565(6) 0.6547(7) 0.0470(7) Uani 0.814(4) 1 d D U P A 1
C9 C 0.6671(6) 0.4037(4) 0.5738(4) 0.0671(10) Uani 0.814(4) 1 d D U P A 1
H9A H 0.5798 0.4335 0.5609 0.081 Uiso 0.814(4) 1 calc R U P A 1
C10 C 0.7513(4) 0.3071(4) 0.5085(3) 0.0668(9) Uani 0.814(4) 1 d D U P A 1
H10A H 0.7224 0.2730 0.4503 0.080 Uiso 0.814(4) 1 calc R U P A 1
C11 C 0.8783(4) 0.2588(2) 0.5270(3) 0.0485(6) Uani 0.814(4) 1 d D U P A 1
C12 C 0.9149(4) 0.3146(3) 0.6107(3) 0.0630(8) Uani 0.814(4) 1 d D U P A 1
H12A H 1.0004 0.2860 0.6269 0.076 Uiso 0.814(4) 1 calc R U P A 1
C13 C 0.8286(4) 0.4110(3) 0.6706(3) 0.0583(8) Uani 0.814(4) 1 d D U P A 1
H13A H 0.8578 0.4482 0.7269 0.070 Uiso 0.814(4) 1 calc R U P A 1
C14 C 0.9778(3) 0.1625(2) 0.4541(3) 0.0517(7) Uani 0.814(4) 1 d D U P A 1
H14A H 1.0738 0.1475 0.4589 0.062 Uiso 0.814(4) 1 calc R U P A 1
C15 C 0.9446(4) 0.0940(2) 0.3813(3) 0.0522(7) Uani 0.814(4) 1 d D U P A 1
H15A H 0.8417 0.0977 0.3902 0.063 Uiso 0.814(4) 1 calc R U P A 1
C16 C 1.0510(4) 0.0138(3) 0.2893(3) 0.0515(8) Uani 0.814(4) 1 d D U P A 1
C17 C 0.9997(4) -0.0390(3) 0.2106(3) 0.0487(7) Uani 0.814(4) 1 d D U P A 1
H17A H 0.8946 -0.0306 0.2260 0.058 Uiso 0.814(4) 1 calc R U P A 1
C18 C 1.0979(5) -0.1039(4) 0.1099(4) 0.0522(8) Uani 0.814(4) 1 d D U P A 1
C19 C 1.2498(5) -0.1174(4) 0.0892(5) 0.0652(10) Uani 0.814(4) 1 d D U P A 1
H19A H 1.3187 -0.1595 0.0201 0.078 Uiso 0.814(4) 1 calc R U P A 1
C20 C 1.3025(5) -0.0699(4) 0.1685(4) 0.0696(10) Uani 0.814(4) 1 d D U P A 1
H20A H 1.4069 -0.0822 0.1547 0.084 Uiso 0.814(4) 1 calc R U P A 1
C21 C 1.2055(4) -0.0048(4) 0.2677(4) 0.0628(9) Uani 0.814(4) 1 d D U P A 1
H21A H 1.2435 0.0274 0.3213 0.075 Uiso 0.814(4) 1 calc R U P A 1
C22 C 1.0422(4) -0.1580(3) 0.0264(3) 0.0519(8) Uani 0.814(4) 1 d D U P A 1
H22A H 1.1139 -0.1810 -0.0518 0.062 Uiso 0.814(4) 1 calc R U P A 1
C23 C 0.8994(6) -0.1759(5) 0.0546(5) 0.0565(11) Uani 0.814(4) 1 d D U P A 1
H23A H 0.8302 -0.1483 0.1319 0.068 Uiso 0.814(4) 1 calc R U P A 1
N1' N 0.701(5) 0.461(3) 0.646(4) 0.058(3) Uiso 0.186(4) 1 d D U P A 2
C9' C 0.663(3) 0.4327(16) 0.5540(19) 0.064(3) Uiso 0.186(4) 1 d D U P A 2
H9'A H 0.6052 0.4907 0.5293 0.076 Uiso 0.186(4) 1 calc R U P A 2
C10' C 0.701(2) 0.3283(14) 0.4921(15) 0.067(3) Uiso 0.186(4) 1 d D U P A 2
H10B H 0.6553 0.3091 0.4383 0.081 Uiso 0.186(4) 1 calc R U P A 2
C11' C 0.8102(18) 0.2506(11) 0.5123(11) 0.052(2) Uiso 0.186(4) 1 d D U P A 2
C12' C 0.8608(18) 0.2819(12) 0.5981(14) 0.061(2) Uiso 0.186(4) 1 d D U P A 2
H12B H 0.9395 0.2348 0.6099 0.073 Uiso 0.186(4) 1 calc R U P A 2
C13' C 0.798(2) 0.3827(14) 0.6686(17) 0.066(3) Uiso 0.186(4) 1 d D U P A 2
H13B H 0.8249 0.3963 0.7350 0.079 Uiso 0.186(4) 1 calc R U P A 2
C14' C 0.8729(13) 0.1525(10) 0.4280(11) 0.054(2) Uiso 0.186(4) 1 d D U P A 2
H14B H 0.8093 0.1261 0.3916 0.065 Uiso 0.186(4) 1 calc R U P A 2
C15' C 1.0072(15) 0.0967(11) 0.3968(12) 0.053(2) Uiso 0.186(4) 1 d D U P A 2
H15B H 1.0617 0.1108 0.4455 0.063 Uiso 0.186(4) 1 calc R U P A 2
C16' C 1.0831(18) 0.0148(15) 0.2948(14) 0.055(2) Uiso 0.186(4) 1 d D U P A 2
C17' C 1.004(2) -0.0411(17) 0.2397(14) 0.051(3) Uiso 0.186(4) 1 d D U P A 2
H17B H 0.8966 -0.0382 0.2770 0.061 Uiso 0.186(4) 1 calc R U P A 2
C18' C 1.079(2) -0.101(2) 0.1311(16) 0.057(2) Uiso 0.186(4) 1 d D U P A 2
C19' C 1.238(2) -0.104(2) 0.079(2) 0.065(3) Uiso 0.186(4) 1 d D U P A 2
H19B H 1.2910 -0.1445 0.0043 0.078 Uiso 0.186(4) 1 calc R U P A 2
C20' C 1.320(2) -0.0481(17) 0.1324(15) 0.064(3) Uiso 0.186(4) 1 d D U P A 2
H20B H 1.4272 -0.0504 0.0957 0.077 Uiso 0.186(4) 1 calc R U P A 2
C21' C 1.2411(18) 0.0102(16) 0.2394(15) 0.063(3) Uiso 0.186(4) 1 d D U P A 2
H21B H 1.2958 0.0484 0.2769 0.075 Uiso 0.186(4) 1 calc R U P A 2
C22' C 1.006(2) -0.154(2) 0.0594(17) 0.057(3) Uiso 0.186(4) 1 d D U P A 2
H22B H 1.0754 -0.1680 -0.0219 0.069 Uiso 0.186(4) 1 calc R U P A 2
C23' C 0.876(3) -0.186(3) 0.077(3) 0.059(3) Uiso 0.186(4) 1 d D U P A 2
H23B H 0.8002 -0.1803 0.1574 0.070 Uiso 0.186(4) 1 calc R U P A 2
C24 C 0.8334(3) -0.23357(18) -0.0191(2) 0.0542(5) Uani 1 1 d . U . . .
C25 C 0.9166(3) -0.2646(2) -0.1393(2) 0.0562(5) Uani 1 1 d . U . . .
H25A H 1.0208 -0.2494 -0.1769 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8483(3) -0.31759(19) -0.2043(2) 0.0515(5) Uani 1 1 d . U . . .
H26A H 0.9074 -0.3383 -0.2864 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6825(3) -0.2600(2) 0.0303(2) 0.0620(6) Uani 1 1 d . U . . .
H27A H 0.6211 -0.2410 0.1125 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6219(3) -0.3131(2) -0.0388(2) 0.0584(6) Uani 1 1 d . U . . .
H28A H 0.5187 -0.3314 -0.0025 0.070 Uiso 1 1 calc R U . . .
N2 N 0.7020(2) -0.34097(15) -0.15613(16) 0.0464(4) Uani 1 1 d . U . . .
O4 O 0.6033(3) 0.7163(2) 0.6112(2) 0.0552(6) Uani 0.739(3) 1 d . U P A 1
O5 O 0.4627(3) 0.8251(2) 0.7696(2) 0.0686(7) Uani 0.739(3) 1 d . U P A 1
O6 O 0.3915(3) 1.0401(2) 0.7454(2) 0.0697(7) Uani 0.739(3) 1 d . U P A 1
H6A H 0.4006 0.9784 0.7823 0.105 Uiso 0.739(3) 1 calc R U P A 1
C5 C 0.5258(3) 0.8120(3) 0.6577(3) 0.0489(6) Uani 0.739(3) 1 d . U P A 1
C6 C 0.5146(4) 0.9090(3) 0.5767(4) 0.0390(7) Uani 0.739(3) 1 d . U P A 1
C7 C 0.4452(4) 1.0182(4) 0.6255(3) 0.0427(7) Uani 0.739(3) 1 d . U P A 1
C8 C 0.5695(4) 0.8920(3) 0.4505(4) 0.0449(8) Uani 0.739(3) 1 d . U P A 1
H8A H 0.6172 0.8182 0.4169 0.054 Uiso 0.739(3) 1 calc R U P A 1
O4' O 0.6287(9) 0.6904(7) 0.4972(7) 0.080(2) Uiso 0.261(3) 1 d . U P A 2
O5' O 0.5682(9) 0.7615(8) 0.6782(8) 0.0663(17) Uiso 0.261(3) 1 d . U P A 2
O6' O 0.6045(9) 0.8212(7) 0.3331(7) 0.077(2) Uiso 0.261(3) 1 d . U P A 2
H6'A H 0.6241 0.7603 0.3665 0.115 Uiso 0.261(3) 1 calc R U P A 2
C5' C 0.5850(10) 0.7663(9) 0.5742(9) 0.0498(17) Uiso 0.261(3) 1 d . U P A 2
C6' C 0.5377(12) 0.8902(10) 0.5342(13) 0.0402(19) Uiso 0.261(3) 1 d . U P A 2
C7' C 0.4860(12) 0.9792(12) 0.6147(10) 0.044(2) Uiso 0.261(3) 1 d . U P A 2
H7'A H 0.4761 0.9653 0.6958 0.052 Uiso 0.261(3) 1 calc R U P A 2
C8' C 0.5522(13) 0.9121(13) 0.4168(12) 0.047(2) Uiso 0.261(3) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9609(16) . ?
Zn1 O5' 1.965(9) . ?
Zn1 O4 1.978(2) . ?
Zn1 N1' 2.03(2) . ?
Zn1 N1 2.041(4) . ?
Zn1 N2 2.0533(17) 1_566 ?
O1 C1 1.262(3) . ?
O2 C1 1.250(3) . ?
O3 C3 1.358(3) . ?
O3 H3A 0.8400 . ?
C1 C2 1.488(3) . ?
C2 C4 1.383(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.378(3) 2_567 ?
C4 C3 1.378(3) 2_567 ?
C4 H4A 0.9500 . ?
N1 C13 1.338(5) . ?
N1 C9 1.340(4) . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.376(4) . ?
C11 C14 1.462(4) . ?
C12 C13 1.364(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.332(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.462(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C21 1.404(4) . ?
C17 C18 1.397(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(4) . ?
C18 C22 1.478(4) . ?
C19 C20 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.309(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.470(5) . ?
C23 H23A 0.9500 . ?
N1' C13' 1.343(9) . ?
N1' C9' 1.346(9) . ?
C9' C10' 1.373(16) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.416(15) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.367(15) . ?
C11' C14' 1.460(13) . ?
C12' C13' 1.402(9) . ?
C12' H12B 0.9500 . ?
C13' H13B 0.9500 . ?
C14' C15' 1.313(13) . ?
C14' H14B 0.9500 . ?
C15' C16' 1.473(14) . ?
C15' H15B 0.9500 . ?
C16' C17' 1.384(15) . ?
C16' C21' 1.395(9) . ?
C17' C18' 1.390(15) . ?
C17' H17B 0.9500 . ?
C18' C19' 1.403(9) . ?
C18' C22' 1.470(15) . ?
C19' C20' 1.395(16) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.369(16) . ?
C20' H20B 0.9500 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.264(16) . ?
C22' H22B 0.9500 . ?
C23' C24 1.50(3) . ?
C23' H23B 0.9500 . ?
C24 C27 1.387(4) . ?
C24 C25 1.388(3) . ?
C25 C26 1.378(3) . ?
C25 H25A 0.9500 . ?
C26 N2 1.338(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.364(3) . ?
C27 H27A 0.9500 . ?
C28 N2 1.347(3) . ?
C28 H28A 0.9500 . ?
N2 Zn1 2.0532(17) 1_544 ?
O4 C5 1.285(4) . ?
O5 C5 1.245(4) . ?
O6 C7 1.349(4) . ?
O6 H6A 0.8400 . ?
C5 C6 1.480(4) . ?
C6 C7 1.401(4) . ?
C6 C8 1.408(5) . ?
C7 C8 1.391(5) 2_676 ?
C8 C7 1.391(5) 2_676 ?
C8 H8A 0.9500 . ?
O4' C5' 1.213(12) . ?
O5' C5' 1.195(13) . ?
O6' C8' 1.389(14) . ?
O6' H6'A 0.8400 . ?
C5' C6' 1.577(16) . ?
C6' C7' 1.350(14) . ?
C6' C8' 1.377(15) . ?
C7' C8' 1.358(16) 2_676 ?
C7' H7'A 0.9500 . ?
C8' C7' 1.357(16) 2_676 ?

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 O5' 108.4(3) . . ?
O1 Zn1 O4 122.72(9) . . ?
O1 Zn1 N1' 114.4(16) . . ?
O5' Zn1 N1' 126.1(13) . . ?
O1 Zn1 N1 113.4(3) . . ?
O4 Zn1 N1 103.5(3) . . ?
O1 Zn1 N2 98.95(7) . 1_566 ?
O5' Zn1 N2 94.0(3) . 1_566 ?
O4 Zn1 N2 110.91(9) . 1_566 ?
N1' Zn1 N2 109.7(7) . 1_566 ?
N1 Zn1 N2 106.57(14) . 1_566 ?
C1 O1 Zn1 109.46(16) . . ?
C3 O3 H3A 109.5 . . ?
O2 C1 O1 122.4(2) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 C2 118.0(2) . . ?
C4 C2 C3 119.5(2) . . ?
C4 C2 C1 120.1(2) . . ?
C3 C2 C1 120.4(2) . . ?
O3 C3 C4 118.8(2) . 2_567 ?
O3 C3 C2 122.1(2) . . ?
C4 C3 C2 119.1(2) 2_567 . ?
C3 C4 C2 121.4(2) 2_567 . ?
C3 C4 H4A 119.3 2_567 . ?
C2 C4 H4A 119.3 . . ?
C13 N1 C9 117.1(4) . . ?
C13 N1 Zn1 121.2(3) . . ?
C9 N1 Zn1 121.6(3) . . ?
N1 C9 C10 121.8(4) . . ?
N1 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 116.2(3) . . ?
C12 C11 C14 120.5(3) . . ?
C10 C11 C14 123.0(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
N1 C13 C12 124.1(3) . . ?
N1 C13 H13A 118.0 . . ?
C12 C13 H13A 118.0 . . ?
C15 C14 C11 125.2(3) . . ?
C15 C14 H14A 117.4 . . ?
C11 C14 H14A 117.4 . . ?
C14 C15 C16 126.4(3) . . ?
C14 C15 H15A 116.8 . . ?
C16 C15 H15A 116.8 . . ?
C17 C16 C21 117.7(3) . . ?
C17 C16 C15 118.1(3) . . ?
C21 C16 C15 123.9(3) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 C22 119.9(3) . . ?
C17 C18 C22 121.5(3) . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C23 C22 C18 123.4(4) . . ?
C23 C22 H22A 118.3 . . ?
C18 C22 H22A 118.3 . . ?
C22 C23 C24 127.8(4) . . ?
C22 C23 H23A 116.1 . . ?
C24 C23 H23A 116.1 . . ?
C13' N1' C9' 115.1(17) . . ?
C13' N1' Zn1 128.2(14) . . ?
C9' N1' Zn1 116.4(13) . . ?
N1' C9' C10' 126.3(17) . . ?
N1' C9' H9'A 116.9 . . ?
C10' C9' H9'A 116.9 . . ?
C9' C10' C11' 117.0(14) . . ?
C9' C10' H10B 121.5 . . ?
C11' C10' H10B 121.5 . . ?
C12' C11' C10' 117.3(11) . . ?
C12' C11' C14' 125.8(13) . . ?
C10' C11' C14' 116.3(13) . . ?
C11' C12' C13' 120.7(13) . . ?
C11' C12' H12B 119.7 . . ?
C13' C12' H12B 119.7 . . ?
N1' C13' C12' 122.6(16) . . ?
N1' C13' H13B 118.7 . . ?
C12' C13' H13B 118.7 . . ?
C15' C14' C11' 127.4(12) . . ?
C15' C14' H14B 116.3 . . ?
C11' C14' H14B 116.3 . . ?
C14' C15' C16' 127.5(14) . . ?
C14' C15' H15B 116.3 . . ?
C16' C15' H15B 116.3 . . ?
C17' C16' C21' 118.8(14) . . ?
C17' C16' C15' 122.4(14) . . ?
C21' C16' C15' 117.8(14) . . ?
C16' C17' C18' 121.5(15) . . ?
C16' C17' H17B 119.2 . . ?
C18' C17' H17B 119.2 . . ?
C17' C18' C19' 117.7(15) . . ?
C17' C18' C22' 125.9(15) . . ?
C19' C18' C22' 116.1(15) . . ?
C20' C19' C18' 121.7(17) . . ?
C20' C19' H19B 119.1 . . ?
C18' C19' H19B 119.1 . . ?
C21' C20' C19' 118.5(16) . . ?
C21' C20' H20B 120.8 . . ?
C19' C20' H20B 120.8 . . ?
C20' C21' C16' 121.7(16) . . ?
C20' C21' H21B 119.1 . . ?
C16' C21' H21B 119.1 . . ?
C23' C22' C18' 137(2) . . ?
C23' C22' H22B 111.5 . . ?
C18' C22' H22B 111.5 . . ?
C22' C23' C24 124(2) . . ?
C22' C23' H23B 117.8 . . ?
C24 C23' H23B 117.8 . . ?
C27 C24 C25 116.8(2) . . ?
C27 C24 C23 120.5(3) . . ?
C25 C24 C23 122.7(3) . . ?
C27 C24 C23' 109.8(10) . . ?
C25 C24 C23' 133.0(10) . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
N2 C26 C25 122.5(2) . . ?
N2 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
C28 C27 C24 120.1(2) . . ?
C28 C27 H27A 119.9 . . ?
C24 C27 H27A 119.9 . . ?
N2 C28 C27 122.9(2) . . ?
N2 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
C26 N2 C28 117.47(19) . . ?
C26 N2 Zn1 123.47(15) . 1_544 ?
C28 N2 Zn1 118.52(15) . 1_544 ?
C5 O4 Zn1 108.6(2) . . ?
C7 O6 H6A 109.5 . . ?
O5 C5 O4 121.0(3) . . ?
O5 C5 C6 119.6(3) . . ?
O4 C5 C6 119.3(3) . . ?
C7 C6 C8 119.1(3) . . ?
C7 C6 C5 120.1(4) . . ?
C8 C6 C5 120.7(4) . . ?
O6 C7 C8 118.1(4) . 2_676 ?
O6 C7 C6 121.9(4) . . ?
C8 C7 C6 120.0(3) 2_676 . ?
C7 C8 C6 120.9(3) 2_676 . ?
C7 C8 H8A 119.6 2_676 . ?
C6 C8 H8A 119.6 . . ?
C5' O5' Zn1 116.5(9) . . ?
C8' O6' H6'A 109.5 . . ?
O5' C5' O4' 129.9(12) . . ?
O5' C5' C6' 113.8(10) . . ?
O4' C5' C6' 116.2(10) . . ?
C7' C6' C8' 118.3(11) . . ?
C7' C6' C5' 120.0(12) . . ?
C8' C6' C5' 121.7(12) . . ?
C6' C7' C8' 121.9(11) . 2_676 ?
C6' C7' H7'A 119.1 . . ?
C8' C7' H7'A 119.1 2_676 . ?
C7' C8' C6' 119.8(11) 2_676 . ?
C7' C8' O6' 121.3(13) 2_676 . ?
C6' C8' O6' 118.9(14) . . ?

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 3.5(3) . . . . ?
Zn1 O1 C1 C2 -176.29(15) . . . . ?
O2 C1 C2 C4 -171.0(2) . . . . ?
O1 C1 C2 C4 8.8(3) . . . . ?
O2 C1 C2 C3 9.1(3) . . . . ?
O1 C1 C2 C3 -171.1(2) . . . . ?
C4 C2 C3 O3 179.5(2) . . . . ?
C1 C2 C3 O3 -0.5(3) . . . . ?
C4 C2 C3 C4 0.1(3) . . . 2_567 ?
C1 C2 C3 C4 -179.94(19) . . . 2_567 ?
C3 C2 C4 C3 -0.1(3) . . . 2_567 ?
C1 C2 C4 C3 179.93(19) . . . 2_567 ?
C13 N1 C9 C10 -0.5(12) . . . . ?
Zn1 N1 C9 C10 176.4(5) . . . . ?
N1 C9 C10 C11 1.6(9) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C9 C10 C11 C14 -175.2(4) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C14 C11 C12 C13 174.1(3) . . . . ?
C9 N1 C13 C12 -0.8(12) . . . . ?
Zn1 N1 C13 C12 -177.7(4) . . . . ?
C11 C12 C13 N1 0.9(8) . . . . ?
C12 C11 C14 C15 171.7(3) . . . . ?
C10 C11 C14 C15 -14.9(5) . . . . ?
C11 C14 C15 C16 166.5(3) . . . . ?
C14 C15 C16 C17 -171.5(3) . . . . ?
C14 C15 C16 C21 2.2(6) . . . . ?
C21 C16 C17 C18 -3.0(5) . . . . ?
C15 C16 C17 C18 171.0(4) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C16 C17 C18 C22 -179.1(4) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C22 C18 C19 C20 -178.2(5) . . . . ?
C18 C19 C20 C21 -2.2(7) . . . . ?
C19 C20 C21 C16 0.1(7) . . . . ?
C17 C16 C21 C20 2.4(5) . . . . ?
C15 C16 C21 C20 -171.3(4) . . . . ?
C19 C18 C22 C23 161.7(5) . . . . ?
C17 C18 C22 C23 -18.1(7) . . . . ?
C18 C22 C23 C24 -176.9(4) . . . . ?
C13' N1' C9' C10' 8(6) . . . . ?
Zn1 N1' C9' C10' -166(2) . . . . ?
N1' C9' C10' C11' -12(4) . . . . ?
C9' C10' C11' C12' 5(2) . . . . ?
C9' C10' C11' C14' -167.3(16) . . . . ?
C10' C11' C12' C13' 5(2) . . . . ?
C14' C11' C12' C13' 175.7(15) . . . . ?
C9' N1' C13' C12' 3(6) . . . . ?
Zn1 N1' C13' C12' 176(3) . . . . ?
C11' C12' C13' N1' -9(4) . . . . ?
C12' C11' C14' C15' -19(2) . . . . ?
C10' C11' C14' C15' 152.3(15) . . . . ?
C11' C14' C15' C16' -166.5(14) . . . . ?
C14' C15' C16' C17' -20(2) . . . . ?
C14' C15' C16' C21' 148.5(14) . . . . ?
C21' C16' C17' C18' 0.0(3) . . . . ?
C15' C16' C17' C18' 168.4(17) . . . . ?
C16' C17' C18' C19' 0.0(3) . . . . ?
C16' C17' C18' C22' -174(2) . . . . ?
C17' C18' C19' C20' 0.0(7) . . . . ?
C22' C18' C19' C20' 175(2) . . . . ?
C18' C19' C20' C21' 0.0(9) . . . . ?
C19' C20' C21' C16' 0.0(9) . . . . ?
C17' C16' C21' C20' 0.0(7) . . . . ?
C15' C16' C21' C20' -168.9(17) . . . . ?
C17' C18' C22' C23' -19(5) . . . . ?
C19' C18' C22' C23' 167(3) . . . . ?
C18' C22' C23' C24 177(2) . . . . ?
C22 C23 C24 C27 171.1(5) . . . . ?
C22 C23 C24 C25 -8.6(8) . . . . ?
C22' C23' C24 C27 -180(3) . . . . ?
C22' C23' C24 C25 7(4) . . . . ?
C27 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C25 C26 -179.4(3) . . . . ?
C23' C24 C25 C26 173.4(19) . . . . ?
C24 C25 C26 N2 0.1(3) . . . . ?
C25 C24 C27 C28 -0.5(4) . . . . ?
C23 C24 C27 C28 179.8(3) . . . . ?
C23' C24 C27 C28 -174.6(15) . . . . ?
C24 C27 C28 N2 -0.9(4) . . . . ?
C25 C26 N2 C28 -1.5(3) . . . . ?
C25 C26 N2 Zn1 169.92(17) . . . 1_544 ?
C27 C28 N2 C26 1.9(3) . . . . ?
C27 C28 N2 Zn1 -169.94(19) . . . 1_544 ?
Zn1 O4 C5 O5 3.5(4) . . . . ?
Zn1 O4 C5 C6 -178.0(2) . . . . ?
O5 C5 C6 C7 5.7(5) . . . . ?
O4 C5 C6 C7 -172.9(3) . . . . ?
O5 C5 C6 C8 -172.5(3) . . . . ?
O4 C5 C6 C8 8.9(4) . . . . ?
C8 C6 C7 O6 -179.4(3) . . . . ?
C5 C6 C7 O6 2.3(5) . . . . ?
C8 C6 C7 C8 0.3(5) . . . 2_676 ?
C5 C6 C7 C8 -178.0(3) . . . 2_676 ?
C7 C6 C8 C7 -0.3(5) . . . 2_676 ?
C5 C6 C8 C7 177.9(3) . . . 2_676 ?
Zn1 O5' C5' O4' -8.8(14) . . . . ?
Zn1 O5' C5' C6' 169.1(6) . . . . ?
O5' C5' C6' C7' 1.0(14) . . . . ?
O4' C5' C6' C7' 179.1(10) . . . . ?
O5' C5' C6' C8' 178.8(10) . . . . ?
O4' C5' C6' C8' -3.0(14) . . . . ?
C8' C6' C7' C8' 0.3(19) . . . 2_676 ?
C5' C6' C7' C8' 178.3(9) . . . 2_676 ?
C7' C6' C8' C7' -0.3(18) . . . 2_676 ?
C5' C6' C8' C7' -178.2(9) . . . 2_676 ?
C7' C6' C8' O6' -179.7(9) . . . . ?
C5' C6' C8' O6' 2.4(16) . . . . ?

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
O3 H3A O2 0.84 1.83 2.574(3) 146.0 .
C9 H9A O2 0.95 2.51 3.147(5) 124.5 .
C13 H13A O3 0.95 2.43 3.150(4) 132.0 1_655
C9' H9'A O2 0.95 2.68 3.07(2) 104.8 .
C9' H9'A O4' 0.95 2.32 3.03(2) 131.2 .
C10' H10B O2 0.95 2.68 3.195(17) 114.6 2_666
C10' H10B O4' 0.95 2.53 3.14(2) 122.6 2_666
C28 H28A O1 0.95 2.52 3.117(3) 121.0 1_544
O6 H6A O5 0.84 1.80 2.545(3) 146.4 .
O6' H6'A O4' 0.84 1.76 2.513(12) 149.0 .

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_4h
_database_code_depnum_ccdc_archive 'CCDC 2002955'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N2 O6 Zn'
_chemical_formula_sum            'C28 H20 N2 O6 Zn'
_chemical_formula_weight         545.83

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      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                   9.4489(4)
_cell_length_b                   10.9319(4)
_cell_length_c                   12.4569(7)
_cell_angle_alpha                91.048(5)
_cell_angle_beta                 64.180(4)
_cell_angle_gamma                85.038(4)
_cell_volume                     1151.68(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10018
_cell_measurement_theta_min      4.9320
_cell_measurement_theta_max      71.8400

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.909
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.744
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            25209
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.950
_diffrn_reflns_theta_max         72.956
_diffrn_reflns_theta_full        67.700
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4362
_reflns_number_gt                3917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²+0.8799P] 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         4362
_refine_ls_number_parameters     420
_refine_ls_number_restraints     684
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.000
_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 0.60431(4) 0.60170(3) 0.72987(3) 0.03586(18) Uani 1 1 d . U . . .
O1 O 0.4092(2) 0.5745(2) 0.8734(2) 0.0428(5) Uani 1 1 d . U . . .
O2 O 0.3605(2) 0.5191(2) 0.7223(2) 0.0482(5) Uani 1 1 d . U . . .
O3 O 0.1018(3) 0.4298(2) 0.7615(2) 0.0465(5) Uani 1 1 d . U . . .
H3A H 0.1937 0.4490 0.7210 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3178(3) 0.5381(3) 0.8326(3) 0.0407(7) Uani 1 1 d . U . . .
C2 C 0.1529(3) 0.5185(3) 0.9195(3) 0.0376(6) Uani 1 1 d . U . . .
C3 C 0.0535(3) 0.4653(3) 0.8786(3) 0.0383(6) Uani 1 1 d . U . . .
C4 C 0.0983(3) 0.5523(3) 1.0403(3) 0.0379(6) Uani 1 1 d . U . . .
H4A H 0.1663 0.5880 1.0672 0.045 Uiso 1 1 calc R U . . .
N1 N 0.7348(3) 0.4415(2) 0.6420(2) 0.0374(5) Uani 1 1 d . U . . .
C9 C 0.6952(4) 0.3666(3) 0.5755(3) 0.0436(7) Uani 1 1 d . U . . .
H9A H 0.6046 0.3914 0.5634 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7810(4) 0.2541(3) 0.5235(3) 0.0440(7) Uani 1 1 d . U . . .
H10A H 0.7479 0.2030 0.4781 0.053 Uiso 1 1 calc R U . . .
C11 C 0.9163(3) 0.2166(3) 0.5383(3) 0.0388(6) Uani 1 1 d . U . . .
C12 C 0.9585(3) 0.2964(3) 0.6042(3) 0.0406(6) Uani 1 1 d . U . . .
H12A H 1.0518 0.2761 0.6140 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8658(4) 0.4048(3) 0.6555(3) 0.0405(6) Uani 1 1 d . U . . .
H13A H 0.8954 0.4565 0.7028 0.049 Uiso 1 1 calc R U . . .
C14 C 1.0196(3) 0.0978(3) 0.4869(3) 0.0398(6) Uani 1 1 d . U . . .
H14A H 1.1295 0.1168 0.4341 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9733(3) -0.0017(3) 0.4208(3) 0.0403(6) Uani 1 1 d . U . . .
H15A H 0.8617 0.0185 0.4334 0.048 Uiso 1 1 calc R U . A 1
C16 C 1.0821(10) -0.0324(19) 0.2881(7) 0.0390(12) Uani 0.801(5) 1 d D U P B 1
C17 C 1.0260(6) -0.0673(6) 0.2091(4) 0.0374(10) Uani 0.801(5) 1 d D U P B 1
H17A H 0.9150 -0.0662 0.2367 0.045 Uiso 0.801(5) 1 calc R U P B 1
C18 C 1.1254(6) -0.1047(4) 0.0889(4) 0.0376(9) Uani 0.801(5) 1 d D U P B 1
C19 C 1.2882(6) -0.1022(4) 0.0493(4) 0.0390(10) Uani 0.801(5) 1 d D U P B 1
H19A H 1.3587 -0.1253 -0.0318 0.047 Uiso 0.801(5) 1 calc R U P B 1
C20 C 1.3467(6) -0.0664(8) 0.1279(6) 0.0436(11) Uani 0.801(5) 1 d D U P B 1
H20A H 1.4574 -0.0646 0.1002 0.052 Uiso 0.801(5) 1 calc R U P B 1
C21 C 1.2456(10) -0.033(2) 0.2470(9) 0.0412(11) Uani 0.801(5) 1 d D U P B 1
H21A H 1.2876 -0.0104 0.3005 0.049 Uiso 0.801(5) 1 calc R U P B 1
C22 C 1.0649(5) -0.1477(3) 0.0059(4) 0.0412(9) Uani 0.801(5) 1 d D U P B 1
H22A H 1.1358 -0.1560 -0.0768 0.049 Uiso 0.801(5) 1 calc R U P B 1
C23 C 0.9176(5) -0.1760(3) 0.0379(4) 0.0415(9) Uani 0.801(5) 1 d D U P B 1
H23A H 0.8464 -0.1619 0.1201 0.050 Uiso 0.801(5) 1 calc R U P B 1
C24 C 0.8539(6) -0.2260(3) -0.0390(4) 0.0386(8) Uani 0.801(5) 1 d D U P B 1
C25 C 0.9384(5) -0.2460(3) -0.1634(5) 0.0381(8) Uani 0.801(5) 1 d D U P B 1
H25A H 1.0432 -0.2240 -0.2035 0.046 Uiso 0.801(5) 1 calc R U P B 1
C26 C 0.8680(5) -0.2977(4) -0.2267(5) 0.0392(9) Uani 0.801(5) 1 d D U P B 1
H26A H 0.9266 -0.3094 -0.3111 0.047 Uiso 0.801(5) 1 calc R U P B 1
C27 C 0.7015(5) -0.2609(4) 0.0120(4) 0.0409(9) Uani 0.801(5) 1 d D U P B 1
H27A H 0.6389 -0.2483 0.0958 0.049 Uiso 0.801(5) 1 calc R U P B 1
C28 C 0.6405(5) -0.3129(4) -0.0567(4) 0.0395(9) Uani 0.801(5) 1 d D U P B 1
H28A H 0.5363 -0.3364 -0.0184 0.047 Uiso 0.801(5) 1 calc R U P B 1
N2 N 0.7210(6) -0.3327(6) -0.1764(4) 0.0369(10) Uani 0.801(5) 1 d D U P B 1
C16' C 1.080(4) -0.034(8) 0.300(3) 0.039(3) Uiso 0.199(5) 1 d D U P B 2
C17' C 1.000(3) -0.070(3) 0.2370(17) 0.036(3) Uiso 0.199(5) 1 d D U P B 2
H17B H 0.8880 -0.0692 0.2779 0.044 Uiso 0.199(5) 1 calc R U P B 2
C18' C 1.076(2) -0.106(2) 0.1161(16) 0.038(2) Uiso 0.199(5) 1 d D U P B 2
C19' C 1.238(2) -0.108(2) 0.0587(18) 0.038(3) Uiso 0.199(5) 1 d D U P B 2
H19B H 1.2925 -0.1345 -0.0235 0.045 Uiso 0.199(5) 1 calc R U P B 2
C20' C 1.324(3) -0.072(3) 0.116(3) 0.041(3) Uiso 0.199(5) 1 d D U P B 2
H20B H 1.4357 -0.0729 0.0745 0.049 Uiso 0.199(5) 1 calc R U P B 2
C21' C 1.245(4) -0.034(10) 0.238(3) 0.042(3) Uiso 0.199(5) 1 d D U P B 2
H21B H 1.3023 -0.0075 0.2791 0.050 Uiso 0.199(5) 1 calc R U P B 2
C22' C 0.985(2) -0.1480(16) 0.0543(14) 0.043(3) Uiso 0.199(5) 1 d D U P B 2
H22B H 0.8766 -0.1528 0.1055 0.052 Uiso 0.199(5) 1 calc R U P B 2
C23' C 1.0262(17) -0.1801(13) -0.0589(12) 0.041(2) Uiso 0.199(5) 1 d D U P B 2
H23B H 1.1310 -0.1709 -0.1158 0.049 Uiso 0.199(5) 1 calc R U P B 2
C24' C 0.919(2) -0.2289(15) -0.1016(17) 0.037(2) Uiso 0.199(5) 1 d D U P B 2
C25' C 0.9849(19) -0.2617(14) -0.2252(17) 0.038(3) Uiso 0.199(5) 1 d D U P B 2
H25B H 1.0905 -0.2478 -0.2766 0.046 Uiso 0.199(5) 1 calc R U P B 2
C26' C 0.8928(19) -0.3139(17) -0.2691(16) 0.035(3) Uiso 0.199(5) 1 d D U P B 2
H26B H 0.9397 -0.3438 -0.3505 0.042 Uiso 0.199(5) 1 calc R U P B 2
C27' C 0.761(2) -0.2380(15) -0.0329(15) 0.037(2) Uiso 0.199(5) 1 d D U P B 2
H27B H 0.7110 -0.2091 0.0488 0.044 Uiso 0.199(5) 1 calc R U P B 2
C28' C 0.678(2) -0.290(2) -0.0858(16) 0.040(3) Uiso 0.199(5) 1 d D U P B 2
H28B H 0.5711 -0.3030 -0.0365 0.048 Uiso 0.199(5) 1 calc R U P B 2
N2' N 0.738(2) -0.325(3) -0.2015(16) 0.037(3) Uiso 0.199(5) 1 d D U P B 2
O4 O 0.6230(3) 0.7118(3) 0.5981(3) 0.0398(7) Uani 0.702(4) 1 d . U P C 1
O5 O 0.4642(4) 0.8295(3) 0.7590(3) 0.0446(8) Uani 0.702(4) 1 d . U P C 1
O6 O 0.3830(4) 1.0533(3) 0.7425(3) 0.0446(8) Uani 0.702(4) 1 d . U P C 1
H6A H 0.3940 0.9903 0.7768 0.067 Uiso 0.702(4) 1 calc R U P C 1
C5 C 0.5361(5) 0.8111(4) 0.6475(4) 0.0364(9) Uani 0.702(4) 1 d . U P C 1
C6 C 0.5193(5) 0.9082(5) 0.5712(5) 0.0314(10) Uani 0.702(4) 1 d . U P C 1
C7 C 0.4417(5) 1.0250(6) 0.6228(4) 0.0324(10) Uani 0.702(4) 1 d . U P C 1
C8 C 0.5767(5) 0.8839(5) 0.4484(6) 0.0346(10) Uani 0.702(4) 1 d . U P C 1
H8A H 0.6286 0.8050 0.4131 0.041 Uiso 0.702(4) 1 calc R U P C 1
O4' O 0.6326(8) 0.6719(6) 0.4910(6) 0.0413(17) Uiso 0.298(4) 1 d . U P C 2
O5' O 0.5710(10) 0.7574(8) 0.6707(8) 0.0414(16) Uiso 0.298(4) 1 d . U P C 2
O6' O 0.6239(9) 0.8070(7) 0.3277(7) 0.0425(17) Uiso 0.298(4) 1 d . U P C 2
H6'A H 0.6396 0.7428 0.3588 0.064 Uiso 0.298(4) 1 calc R U P C 2
C5' C 0.5844(12) 0.7614(10) 0.5652(9) 0.0337(17) Uiso 0.298(4) 1 d . U P C 2
C6' C 0.5371(16) 0.8853(12) 0.5301(15) 0.031(2) Uiso 0.298(4) 1 d . U P C 2
C7' C 0.4744(15) 0.9801(15) 0.6159(13) 0.032(2) Uiso 0.298(4) 1 d . U P C 2
H7'A H 0.4581 0.9670 0.6955 0.039 Uiso 0.298(4) 1 calc R U P C 2
C8' C 0.5652(14) 0.9051(15) 0.4138(12) 0.031(2) Uiso 0.298(4) 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5' 1.922(9) . ?
Zn1 O1 1.982(2) . ?
Zn1 O4 2.008(3) . ?
Zn1 N2' 2.01(2) 1_566 ?
Zn1 N1 2.041(2) . ?
Zn1 N2 2.079(4) 1_566 ?
O1 C1 1.264(4) . ?
O2 C1 1.259(4) . ?
O3 C3 1.362(4) . ?
O3 H3A 0.8400 . ?
C1 C2 1.498(4) . ?
C2 C4 1.391(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.381(4) 2_567 ?
C4 C3 1.381(4) 2_567 ?
C4 H4A 0.9500 . ?
N1 C9 1.340(4) . ?
N1 C13 1.349(4) . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(4) . ?
C11 C14 1.502(4) . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.554(4) . ?
C14 C15 1.591(5) 2_756 ?
C14 H14A 1.0000 . ?
C15 C16' 1.42(3) . ?
C15 C16 1.530(8) . ?
C15 C14 1.591(5) 2_756 ?
C15 H15A 1.0000 . ?
C16 C17 1.367(6) . ?
C16 C21 1.400(6) . ?
C17 C18 1.407(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(6) . ?
C18 C22 1.470(5) . ?
C19 C20 1.384(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.337(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.455(5) . ?
C23 H23A 0.9500 . ?
C24 C27 1.389(6) . ?
C24 C25 1.403(6) . ?
C25 C26 1.375(6) . ?
C25 H25A 0.9500 . ?
C26 N2 1.346(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.362(5) . ?
C27 H27A 0.9500 . ?
C28 N2 1.349(6) . ?
C28 H28A 0.9500 . ?
N2 Zn1 2.079(4) 1_544 ?
C16' C17' 1.371(16) . ?
C16' C21' 1.407(16) . ?
C17' C18' 1.390(16) . ?
C17' H17B 0.9500 . ?
C18' C19' 1.382(16) . ?
C18' C22' 1.471(16) . ?
C19' C20' 1.370(17) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.404(17) . ?
C20' H20B 0.9500 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.320(15) . ?
C22' H22B 0.9500 . ?
C23' C24' 1.466(15) . ?
C23' H23B 0.9500 . ?
C24' C27' 1.370(17) . ?
C24' C25' 1.413(16) . ?
C25' C26' 1.367(16) . ?
C25' H25B 0.9500 . ?
C26' N2' 1.352(16) . ?
C26' H26B 0.9500 . ?
C27' C28' 1.378(16) . ?
C27' H27B 0.9500 . ?
C28' N2' 1.331(16) . ?
C28' H28B 0.9500 . ?
N2' Zn1 2.01(2) 1_544 ?
O4 C5 1.269(6) . ?
O5 C5 1.255(5) . ?
O6 C7 1.363(5) . ?
O6 H6A 0.8400 . ?
C5 C6 1.482(7) . ?
C6 C8 1.393(7) . ?
C6 C7 1.407(7) . ?
C7 C8 1.395(7) 2_676 ?
C8 C7 1.395(7) 2_676 ?
C8 H8A 0.9500 . ?
O4' C5' 1.242(12) . ?
O5' C5' 1.266(14) . ?
O6' C8' 1.395(15) . ?
O6' H6'A 0.8400 . ?
C5' C6' 1.521(17) . ?
C6' C7' 1.367(18) . ?
C6' C8' 1.379(18) . ?
C7' C8' 1.381(18) 2_676 ?
C7' H7'A 0.9500 . ?
C8' C7' 1.381(18) 2_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5' Zn1 O1 108.7(3) . . ?
O1 Zn1 O4 127.22(11) . . ?
O5' Zn1 N2' 90.5(10) . 1_566 ?
O1 Zn1 N2' 103.4(5) . 1_566 ?
O5' Zn1 N1 130.9(3) . . ?
O1 Zn1 N1 112.86(10) . . ?
O4 Zn1 N1 103.93(11) . . ?
N2' Zn1 N1 104.0(8) 1_566 . ?
O1 Zn1 N2 95.53(13) . 1_566 ?
O4 Zn1 N2 110.13(18) . 1_566 ?
N1 Zn1 N2 105.19(19) . 1_566 ?
C1 O1 Zn1 104.6(2) . . ?
C3 O3 H3A 109.5 . . ?
O2 C1 O1 122.3(3) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 C2 118.1(3) . . ?
C4 C2 C3 120.1(3) . . ?
C4 C2 C1 120.2(3) . . ?
C3 C2 C1 119.7(3) . . ?
O3 C3 C4 118.6(3) . 2_567 ?
O3 C3 C2 122.3(3) . . ?
C4 C3 C2 119.1(3) 2_567 . ?
C3 C4 C2 120.7(3) 2_567 . ?
C3 C4 H4A 119.6 2_567 . ?
C2 C4 H4A 119.6 . . ?
C9 N1 C13 117.2(3) . . ?
C9 N1 Zn1 124.3(2) . . ?
C13 N1 Zn1 118.4(2) . . ?
N1 C9 C10 122.8(3) . . ?
N1 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C14 117.9(3) . . ?
C10 C11 C14 125.1(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
N1 C13 C12 123.1(3) . . ?
N1 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C11 C14 C15 121.2(2) . . ?
C11 C14 C15 117.0(2) . 2_756 ?
C15 C14 C15 90.8(2) . 2_756 ?
C11 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 2_756 . ?
C16' C15 C14 117(2) . . ?
C16 C15 C14 117.5(6) . . ?
C16' C15 C14 115(4) . 2_756 ?
C16 C15 C14 117.7(8) . 2_756 ?
C14 C15 C14 89.2(2) . 2_756 ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 2_756 . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 C15 122.2(6) . . ?
C21 C16 C15 119.2(5) . . ?
C16 C17 C18 122.9(5) . . ?
C16 C17 H17A 118.5 . . ?
C18 C17 H17A 118.5 . . ?
C19 C18 C17 117.6(4) . . ?
C19 C18 C22 119.7(4) . . ?
C17 C18 C22 122.7(4) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C23 C22 C18 125.0(4) . . ?
C23 C22 H22A 117.5 . . ?
C18 C22 H22A 117.5 . . ?
C22 C23 C24 127.4(4) . . ?
C22 C23 H23A 116.3 . . ?
C24 C23 H23A 116.3 . . ?
C27 C24 C25 116.3(4) . . ?
C27 C24 C23 119.3(4) . . ?
C25 C24 C23 124.3(4) . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
N2 C26 C25 123.9(4) . . ?
N2 C26 H26A 118.1 . . ?
C25 C26 H26A 118.1 . . ?
C28 C27 C24 120.9(4) . . ?
C28 C27 H27A 119.5 . . ?
C24 C27 H27A 119.5 . . ?
N2 C28 C27 123.2(4) . . ?
N2 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C26 N2 C28 116.4(4) . . ?
C26 N2 Zn1 124.9(3) . 1_544 ?
C28 N2 Zn1 118.5(3) . 1_544 ?
C17' C16' C21' 118.5(19) . . ?
C17' C16' C15 111(2) . . ?
C21' C16' C15 131(2) . . ?
C16' C17' C18' 122.4(18) . . ?
C16' C17' H17B 118.8 . . ?
C18' C17' H17B 118.8 . . ?
C19' C18' C17' 117.9(15) . . ?
C19' C18' C22' 121.9(16) . . ?
C17' C18' C22' 120.2(16) . . ?
C20' C19' C18' 122.2(16) . . ?
C20' C19' H19B 118.9 . . ?
C18' C19' H19B 118.9 . . ?
C19' C20' C21' 119.0(19) . . ?
C19' C20' H20B 120.5 . . ?
C21' C20' H20B 120.5 . . ?
C20' C21' C16' 120(2) . . ?
C20' C21' H21B 120.0 . . ?
C16' C21' H21B 120.0 . . ?
C23' C22' C18' 132.1(17) . . ?
C23' C22' H22B 113.9 . . ?
C18' C22' H22B 113.9 . . ?
C22' C23' C24' 123.6(15) . . ?
C22' C23' H23B 118.2 . . ?
C24' C23' H23B 118.2 . . ?
C27' C24' C25' 118.9(12) . . ?
C27' C24' C23' 125.2(15) . . ?
C25' C24' C23' 115.7(14) . . ?
C26' C25' C24' 118.3(14) . . ?
C26' C25' H25B 120.8 . . ?
C24' C25' H25B 120.8 . . ?
N2' C26' C25' 122.8(16) . . ?
N2' C26' H26B 118.6 . . ?
C25' C26' H26B 118.6 . . ?
C24' C27' C28' 118.0(14) . . ?
C24' C27' H27B 121.0 . . ?
C28' C27' H27B 121.0 . . ?
N2' C28' C27' 124.1(16) . . ?
N2' C28' H28B 117.9 . . ?
C27' C28' H28B 117.9 . . ?
C28' N2' C26' 117.3(17) . . ?
C28' N2' Zn1 120.9(13) . 1_544 ?
C26' N2' Zn1 121.7(13) . 1_544 ?
C5 O4 Zn1 106.8(3) . . ?
C7 O6 H6A 109.5 . . ?
O5 C5 O4 122.0(4) . . ?
O5 C5 C6 119.0(4) . . ?
O4 C5 C6 119.0(4) . . ?
C8 C6 C7 119.5(4) . . ?
C8 C6 C5 120.4(5) . . ?
C7 C6 C5 120.1(5) . . ?
O6 C7 C8 118.0(6) . 2_676 ?
O6 C7 C6 121.8(5) . . ?
C8 C7 C6 120.3(4) 2_676 . ?
C6 C8 C7 120.2(4) . 2_676 ?
C6 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 2_676 . ?
C5' O5' Zn1 119.6(8) . . ?
C8' O6' H6'A 109.5 . . ?
O4' C5' O5' 124.3(11) . . ?
O4' C5' C6' 119.3(11) . . ?
O5' C5' C6' 116.4(11) . . ?
C7' C6' C8' 120.2(12) . . ?
C7' C6' C5' 118.0(14) . . ?
C8' C6' C5' 121.7(14) . . ?
C6' C7' C8' 119.6(13) . 2_676 ?
C6' C7' H7'A 120.2 . . ?
C8' C7' H7'A 120.2 2_676 . ?
C6' C8' C7' 120.2(12) . 2_676 ?
C6' C8' O6' 119.8(15) . . ?
C7' C8' O6' 119.9(14) 2_676 . ?

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 4.2(3) . . . . ?
Zn1 O1 C1 C2 -175.3(2) . . . . ?
O2 C1 C2 C4 -172.7(3) . . . . ?
O1 C1 C2 C4 6.8(4) . . . . ?
O2 C1 C2 C3 7.5(4) . . . . ?
O1 C1 C2 C3 -173.0(3) . . . . ?
C4 C2 C3 O3 -179.5(3) . . . . ?
C1 C2 C3 O3 0.3(4) . . . . ?
C4 C2 C3 C4 0.2(5) . . . 2_567 ?
C1 C2 C3 C4 -180.0(3) . . . 2_567 ?
C3 C2 C4 C3 -0.2(5) . . . 2_567 ?
C1 C2 C4 C3 180.0(3) . . . 2_567 ?
C13 N1 C9 C10 1.3(5) . . . . ?
Zn1 N1 C9 C10 -175.5(2) . . . . ?
N1 C9 C10 C11 -1.1(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C9 C10 C11 C14 -179.9(3) . . . . ?
C10 C11 C12 C13 2.4(4) . . . . ?
C14 C11 C12 C13 -178.4(3) . . . . ?
C9 N1 C13 C12 0.4(5) . . . . ?
Zn1 N1 C13 C12 177.4(2) . . . . ?
C11 C12 C13 N1 -2.3(5) . . . . ?
C12 C11 C14 C15 174.8(3) . . . . ?
C10 C11 C14 C15 -6.1(5) . . . . ?
C12 C11 C14 C15 65.7(4) . . . 2_756 ?
C10 C11 C14 C15 -115.1(3) . . . 2_756 ?
C11 C14 C15 C16' 120(4) . . . . ?
C15 C14 C15 C16' -118(4) 2_756 . . . ?
C11 C14 C15 C16 116.2(8) . . . . ?
C15 C14 C15 C16 -121.2(8) 2_756 . . . ?
C11 C14 C15 C14 -122.6(3) . . . 2_756 ?
C15 C14 C15 C14 0.000(1) 2_756 . . 2_756 ?
C14 C15 C16 C17 -147.8(13) . . . . ?
C14 C15 C16 C17 107.3(15) 2_756 . . . ?
C14 C15 C16 C21 37(2) . . . . ?
C14 C15 C16 C21 -68(2) 2_756 . . . ?
C21 C16 C17 C18 1(3) . . . . ?
C15 C16 C17 C18 -175.1(10) . . . . ?
C16 C17 C18 C19 -1.8(13) . . . . ?
C16 C17 C18 C22 177.0(11) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C22 C18 C19 C20 -177.5(5) . . . . ?
C18 C19 C20 C21 0.3(16) . . . . ?
C19 C20 C21 C16 -2(3) . . . . ?
C17 C16 C21 C20 1(3) . . . . ?
C15 C16 C21 C20 176.9(16) . . . . ?
C19 C18 C22 C23 166.8(4) . . . . ?
C17 C18 C22 C23 -12.0(7) . . . . ?
C18 C22 C23 C24 -175.9(4) . . . . ?
C22 C23 C24 C27 173.9(4) . . . . ?
C22 C23 C24 C25 -3.9(6) . . . . ?
C27 C24 C25 C26 0.0(5) . . . . ?
C23 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 N2 -0.9(7) . . . . ?
C25 C24 C27 C28 0.8(6) . . . . ?
C23 C24 C27 C28 -177.2(4) . . . . ?
C24 C27 C28 N2 -0.7(7) . . . . ?
C25 C26 N2 C28 1.0(8) . . . . ?
C25 C26 N2 Zn1 174.9(4) . . . 1_544 ?
C27 C28 N2 C26 -0.2(8) . . . . ?
C27 C28 N2 Zn1 -174.5(4) . . . 1_544 ?
C14 C15 C16' C17' -150(4) . . . . ?
C14 C15 C16' C17' 107(5) 2_756 . . . ?
C14 C15 C16' C21' 29(12) . . . . ?
C14 C15 C16' C21' -73(11) 2_756 . . . ?
C21' C16' C17' C18' 1(11) . . . . ?
C15 C16' C17' C18' -180(4) . . . . ?
C16' C17' C18' C19' 1(6) . . . . ?
C16' C17' C18' C22' 178(5) . . . . ?
C17' C18' C19' C20' -1(4) . . . . ?
C22' C18' C19' C20' -178(3) . . . . ?
C18' C19' C20' C21' 1(7) . . . . ?
C19' C20' C21' C16' 1(12) . . . . ?
C17' C16' C21' C20' -2(14) . . . . ?
C15 C16' C21' C20' 179(7) . . . . ?
C19' C18' C22' C23' -8(4) . . . . ?
C17' C18' C22' C23' 175(2) . . . . ?
C18' C22' C23' C24' 174.9(19) . . . . ?
C22' C23' C24' C27' 6(3) . . . . ?
C22' C23' C24' C25' -178.2(16) . . . . ?
C27' C24' C25' C26' -7(3) . . . . ?
C23' C24' C25' C26' 176.6(15) . . . . ?
C24' C25' C26' N2' 6(3) . . . . ?
C25' C24' C27' C28' 6(3) . . . . ?
C23' C24' C27' C28' -177.6(16) . . . . ?
C24' C27' C28' N2' -5(3) . . . . ?
C27' C28' N2' C26' 4(4) . . . . ?
C27' C28' N2' Zn1 -179.1(17) . . . 1_544 ?
C25' C26' N2' C28' -5(4) . . . . ?
C25' C26' N2' Zn1 178.5(16) . . . 1_544 ?
Zn1 O4 C5 O5 3.5(5) . . . . ?
Zn1 O4 C5 C6 -176.7(3) . . . . ?
O5 C5 C6 C8 -170.0(4) . . . . ?
O4 C5 C6 C8 10.2(6) . . . . ?
O5 C5 C6 C7 8.5(6) . . . . ?
O4 C5 C6 C7 -171.3(4) . . . . ?
C8 C6 C7 O6 179.8(4) . . . . ?
C5 C6 C7 O6 1.3(6) . . . . ?
C8 C6 C7 C8 -0.4(7) . . . 2_676 ?
C5 C6 C7 C8 -178.9(4) . . . 2_676 ?
C7 C6 C8 C7 0.4(7) . . . 2_676 ?
C5 C6 C8 C7 178.9(4) . . . 2_676 ?
Zn1 O5' C5' O4' -7.1(14) . . . . ?
Zn1 O5' C5' C6' 172.9(7) . . . . ?
O4' C5' C6' C7' 175.6(11) . . . . ?
O5' C5' C6' C7' -4.4(16) . . . . ?
O4' C5' C6' C8' -8.4(17) . . . . ?
O5' C5' C6' C8' 171.6(11) . . . . ?
C8' C6' C7' C8' 2(2) . . . 2_676 ?
C5' C6' C7' C8' 178.0(10) . . . 2_676 ?
C7' C6' C8' C7' -2(2) . . . 2_676 ?
C5' C6' C8' C7' -177.8(10) . . . 2_676 ?
C7' C6' C8' O6' -177.7(11) . . . . ?
C5' C6' C8' O6' 6.4(18) . . . . ?

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
O3 H3A O2 0.84 1.82 2.560(3) 146.5 .
C9 H9A O2 0.95 2.56 3.173(4) 122.5 .
C13 H13A O3 0.95 2.36 3.073(4) 131.4 1_655
C13 H13A N2' 0.95 2.66 3.27(3) 122.2 1_566
C28 H28A O1 0.95 2.40 3.023(5) 122.7 1_544
C28' H28B O1 0.95 2.68 3.261(17) 120.0 1_544
O6 H6A O5 0.84 1.80 2.540(4) 146.2 .
O6' H6'A O4' 0.84 1.81 2.560(10) 147.8 .

_refine_diff_density_max         1.409
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 2002957'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co N2 O6'
_chemical_formula_sum            'C28 H20 Co N2 O6'
_chemical_formula_weight         539.39

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'
Co Co -2.3653 3.6143 '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                   9.5110(2)
_cell_length_b                   11.4116(3)
_cell_length_c                   11.7909(3)
_cell_angle_alpha                87.5702(19)
_cell_angle_beta                 83.0661(19)
_cell_angle_gamma                67.522(2)
_cell_volume                     1173.84(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12342
_cell_measurement_theta_min      3.7600
_cell_measurement_theta_max      71.5250

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.151
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25701
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.777
_diffrn_reflns_theta_max         73.064
_diffrn_reflns_theta_full        67.700
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4384
_reflns_number_gt                4184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+0.7908P] 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         4384
_refine_ls_number_parameters     542
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      0.982
_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
Co1 Co 0.57463(4) 0.74535(3) 0.60618(3) 0.02392(11) Uani 1 1 d . U . . .
O1 O 0.38975(16) 0.90042(15) 0.57656(12) 0.0301(3) Uani 1 1 d . U . . .
O2 O 0.35132(17) 0.72618(15) 0.54758(13) 0.0338(4) Uani 1 1 d . U . . .
O3 O 0.11295(17) 0.74389(15) 0.44944(15) 0.0367(4) Uani 1 1 d . U . . .
H3B H 0.1989 0.7073 0.4732 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3037(2) 0.8459(2) 0.55099(17) 0.0281(5) Uani 1 1 d . U . . .
C2 C 0.1462(2) 0.9247(2) 0.52532(17) 0.0264(4) Uani 1 1 d . U . . .
C3 C 0.0858(2) 1.0532(2) 0.55057(17) 0.0267(4) Uani 1 1 d . U . . .
H3A H 0.1451 1.0891 0.5855 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0592(2) 0.8700(2) 0.47432(17) 0.0275(4) Uani 1 1 d . U . . .
O4 O 0.61650(16) 0.58843(14) 0.70951(12) 0.0282(3) Uani 1 1 d . U . . .
O5 O 0.45936(17) 0.76347(14) 0.79935(12) 0.0303(3) Uani 1 1 d . U . . .
C5 C 0.5313(2) 0.6452(2) 0.79884(17) 0.0242(4) Uani 1 1 d . U . . .
C6 C 0.5170(2) 0.56945(19) 0.90264(17) 0.0220(4) Uani 0.5 1 d . U P A 1
C7 C 0.4380(2) 0.63200(19) 1.00453(17) 0.0236(4) Uani 0.5 1 d . U P A 1
C8 C 0.5789(2) 0.4369(2) 0.89869(17) 0.0240(4) Uani 0.5 1 d . U P A 1
O6 O 0.3748(3) 0.7616(3) 1.0150(2) 0.0281(6) Uani 0.5 1 d . U P A 1
H6A H 0.3851 0.7945 0.9510 0.042 Uiso 0.5 1 calc R U P A 1
O7 O 0.6546(4) 0.3682(3) 0.8024(2) 0.0330(7) Uani 0.5 1 d . U P A 1
H7A H 0.6624 0.4176 0.7493 0.049 Uiso 0.5 1 calc R U P A 1
C6' C 0.5170(2) 0.56945(19) 0.90264(17) 0.0220(4) Uani 0.5 1 d . U P A 2
C7' C 0.4380(2) 0.63200(19) 1.00453(17) 0.0236(4) Uani 0.5 1 d . U P A 2
H7'A H 0.3958 0.7220 1.0073 0.028 Uiso 0.5 1 calc R U P A 2
C8' C 0.5789(2) 0.4369(2) 0.89869(17) 0.0240(4) Uani 0.5 1 d . U P A 2
H8'A H 0.6325 0.3941 0.8297 0.029 Uiso 0.5 1 calc R U P A 2
N1 N 0.6971(7) 0.6606(7) 0.4512(4) 0.0266(9) Uani 0.863(4) 1 d . U P B 1
N2 N 0.7004(8) -0.1610(4) -0.3398(6) 0.0235(10) Uani 0.863(4) 1 d . U P B 1
C9 C 0.6479(4) 0.5988(5) 0.3848(4) 0.0487(10) Uani 0.863(4) 1 d . U P B 1
H9A H 0.5489 0.5972 0.4047 0.058 Uiso 0.863(4) 1 calc R U P B 1
C10 C 0.7336(4) 0.5360(4) 0.2872(3) 0.0481(9) Uani 0.863(4) 1 d . U P B 1
H10A H 0.6932 0.4920 0.2421 0.058 Uiso 0.863(4) 1 calc R U P B 1
C11 C 0.8784(4) 0.5365(3) 0.2543(2) 0.0258(6) Uani 0.863(4) 1 d . U P B 1
C12 C 0.9280(4) 0.6035(3) 0.3247(3) 0.0322(7) Uani 0.863(4) 1 d . U P B 1
H12A H 1.0259 0.6079 0.3061 0.039 Uiso 0.863(4) 1 calc R U P B 1
C13 C 0.8370(4) 0.6634(3) 0.4210(3) 0.0305(7) Uani 0.863(4) 1 d . U P B 1
H13A H 0.8738 0.7085 0.4679 0.037 Uiso 0.863(4) 1 calc R U P B 1
C14 C 0.9830(3) 0.4610(2) 0.1597(2) 0.0256(6) Uani 0.863(4) 1 d . U P B 1
H14A H 1.0809 0.4663 0.1453 0.031 Uiso 0.863(4) 1 calc R U P B 1
C15 C 0.9522(4) 0.3851(3) 0.0917(2) 0.0266(6) Uani 0.863(4) 1 d . U P B 1
H15A H 0.8480 0.3950 0.0948 0.032 Uiso 0.863(4) 1 calc R U P B 1
C16 C 1.0619(4) 0.2886(4) 0.0132(4) 0.0244(8) Uani 0.863(4) 1 d . U P B 1
C17 C 1.0101(5) 0.2093(3) -0.0418(4) 0.0225(8) Uani 0.863(4) 1 d . U P B 1
H17A H 0.9034 0.2268 -0.0345 0.027 Uiso 0.863(4) 1 calc R U P B 1
C18 C 1.1113(6) 0.1041(4) -0.1079(5) 0.0243(10) Uani 0.863(4) 1 d . U P B 1
C19 C 1.2635(10) 0.0794(10) -0.1148(7) 0.0318(13) Uani 0.863(4) 1 d . U P B 1
H19A H 1.3333 0.0059 -0.1552 0.038 Uiso 0.863(4) 1 calc R U P B 1
C20 C 1.3226(6) 0.1588(4) -0.0640(4) 0.0330(10) Uani 0.863(4) 1 d . U P B 1
H20A H 1.4293 0.1415 -0.0734 0.040 Uiso 0.863(4) 1 calc R U P B 1
C21 C 1.2202(5) 0.2630(4) 0.0001(4) 0.0320(10) Uani 0.863(4) 1 d . U P B 1
H21A H 1.2575 0.3170 0.0353 0.038 Uiso 0.863(4) 1 calc R U P B 1
C22 C 1.0526(6) 0.0220(5) -0.1642(5) 0.0265(9) Uani 0.863(4) 1 d . U P B 1
H22A H 1.1226 -0.0604 -0.1875 0.032 Uiso 0.863(4) 1 calc R U P B 1
C23 C 0.9083(10) 0.0559(6) -0.1844(8) 0.0290(12) Uani 0.863(4) 1 d . U P B 1
H23A H 0.8409 0.1391 -0.1611 0.035 Uiso 0.863(4) 1 calc R U P B 1
C24 C 0.8398(8) -0.0211(4) -0.2391(5) 0.0250(10) Uani 0.863(4) 1 d . U P B 1
C25 C 0.9180(6) -0.1497(3) -0.2654(4) 0.0252(9) Uani 0.863(4) 1 d . U P B 1
H25A H 1.0209 -0.1927 -0.2495 0.030 Uiso 0.863(4) 1 calc R U P B 1
C26 C 0.8423(7) -0.2137(5) -0.3153(6) 0.0267(11) Uani 0.863(4) 1 d . U P B 1
H26A H 0.8968 -0.3011 -0.3328 0.032 Uiso 0.863(4) 1 calc R U P B 1
C27 C 0.6905(8) 0.0343(4) -0.2659(6) 0.0284(11) Uani 0.863(4) 1 d . U P B 1
H27A H 0.6335 0.1216 -0.2491 0.034 Uiso 0.863(4) 1 calc R U P B 1
C28 C 0.6226(7) -0.0344(6) -0.3164(5) 0.0253(11) Uani 0.863(4) 1 d . U P B 1
H28A H 0.5208 0.0066 -0.3352 0.030 Uiso 0.863(4) 1 calc R U P B 1
N1' N 0.685(5) 0.672(5) 0.468(4) 0.029(3) Uani 0.137(4) 1 d . U P B 2
N2' N 0.690(5) -0.134(4) -0.334(4) 0.019(3) Uani 0.137(4) 1 d . U P B 2
C9' C 0.628(3) 0.570(3) 0.415(2) 0.038(3) Uani 0.137(4) 1 d . U P B 2
H9'A H 0.5439 0.5554 0.4560 0.045 Uiso 0.137(4) 1 calc R U P B 2
C10' C 0.691(3) 0.503(2) 0.3159(19) 0.041(3) Uani 0.137(4) 1 d . U P B 2
H10B H 0.6476 0.4474 0.2910 0.049 Uiso 0.137(4) 1 calc R U P B 2
C11' C 0.819(3) 0.515(2) 0.2493(16) 0.029(3) Uani 0.137(4) 1 d . U P B 2
C12' C 0.881(2) 0.589(2) 0.2874(19) 0.028(3) Uani 0.137(4) 1 d . U P B 2
H12B H 0.9728 0.5948 0.2496 0.034 Uiso 0.137(4) 1 calc R U P B 2
C13' C 0.800(3) 0.664(3) 0.393(2) 0.033(3) Uani 0.137(4) 1 d . U P B 2
H13B H 0.8456 0.7211 0.4098 0.040 Uiso 0.137(4) 1 calc R U P B 2
C14' C 0.880(2) 0.4299(16) 0.1483(14) 0.030(3) Uani 0.137(4) 1 d . U P B 2
H14B H 0.8137 0.3965 0.1196 0.035 Uiso 0.137(4) 1 calc R U P B 2
C15' C 1.014(2) 0.3989(17) 0.0978(15) 0.025(2) Uani 0.137(4) 1 d . U P B 2
H15B H 1.0670 0.4512 0.1142 0.030 Uiso 0.137(4) 1 calc R U P B 2
C16' C 1.104(4) 0.290(3) 0.015(3) 0.023(3) Uani 0.137(4) 1 d . U P B 2
C17' C 1.025(3) 0.237(3) -0.031(3) 0.022(3) Uani 0.137(4) 1 d . U P B 2
H17B H 0.9163 0.2753 -0.0179 0.027 Uiso 0.137(4) 1 calc R U P B 2
C18' C 1.087(4) 0.129(3) -0.097(3) 0.021(3) Uani 0.137(4) 1 d . U P B 2
C19' C 1.280(7) 0.072(6) -0.130(5) 0.026(3) Uani 0.137(4) 1 d . U P B 2
H19B H 1.3425 0.0042 -0.1803 0.031 Uiso 0.137(4) 1 calc R U P B 2
C20' C 1.314(5) 0.134(3) -0.077(3) 0.032(3) Uani 0.137(4) 1 d . U P B 2
H20B H 1.4225 0.1021 -0.0802 0.038 Uiso 0.137(4) 1 calc R U P B 2
C21' C 1.256(4) 0.235(3) -0.013(3) 0.030(3) Uani 0.137(4) 1 d . U P B 2
H21B H 1.3218 0.2704 0.0138 0.036 Uiso 0.137(4) 1 calc R U P B 2
C22' C 1.030(5) 0.044(4) -0.149(4) 0.027(3) Uani 0.137(4) 1 d . U P B 2
H22B H 1.0987 -0.0413 -0.1618 0.032 Uiso 0.137(4) 1 calc R U P B 2
C23' C 0.890(7) 0.078(5) -0.180(5) 0.023(3) Uani 0.137(4) 1 d . U P B 2
H23B H 0.8216 0.1629 -0.1654 0.028 Uiso 0.137(4) 1 calc R U P B 2
C24' C 0.838(6) 0.005(4) -0.229(4) 0.021(3) Uani 0.137(4) 1 d . U P B 2
C25' C 0.911(5) -0.114(3) -0.260(3) 0.022(3) Uani 0.137(4) 1 d . U P B 2
H25B H 1.0174 -0.1486 -0.2507 0.026 Uiso 0.137(4) 1 calc R U P B 2
C26' C 0.855(5) -0.195(4) -0.305(4) 0.023(3) Uani 0.137(4) 1 d . U P B 2
H26B H 0.9149 -0.2827 -0.3172 0.027 Uiso 0.137(4) 1 calc R U P B 2
C27' C 0.681(5) 0.063(3) -0.259(4) 0.022(3) Uani 0.137(4) 1 d . U P B 2
H27B H 0.6177 0.1497 -0.2478 0.026 Uiso 0.137(4) 1 calc R U P B 2
C28' C 0.640(5) -0.021(5) -0.305(4) 0.024(3) Uani 0.137(4) 1 d . U P B 2
H28B H 0.5373 0.0191 -0.3214 0.029 Uiso 0.137(4) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1' 1.87(4) . ?
Co1 O1 2.0154(15) . ?
Co1 N2 2.049(7) 1_566 ?
Co1 O4 2.0583(15) . ?
Co1 N1 2.099(4) . ?
Co1 N2' 2.24(4) 1_566 ?
Co1 O5 2.3866(15) . ?
Co1 O2 2.3997(15) . ?
O1 C1 1.270(3) . ?
O2 C1 1.265(3) . ?
O3 C4 1.363(3) . ?
O3 H3B 0.8400 . ?
C1 C2 1.483(3) . ?
C2 C3 1.386(3) . ?
C2 C4 1.407(3) . ?
C3 C4 1.381(3) 2_576 ?
C3 H3A 0.9500 . ?
C4 C3 1.381(3) 2_576 ?
O4 C5 1.279(2) . ?
O5 C5 1.258(3) . ?
C5 C6' 1.491(3) . ?
C5 C6 1.491(3) . ?
C6 C8 1.398(3) . ?
C6 C7 1.401(3) . ?
C7 O6 1.371(3) . ?
C7 C8 1.387(3) 2_667 ?
C8 O7 1.368(3) . ?
C8 C7 1.387(3) 2_667 ?
O6 H6A 0.8400 . ?
O7 H7A 0.8400 . ?
C6' C8' 1.398(3) . ?
C6' C7' 1.401(3) . ?
C7' C8' 1.387(3) 2_667 ?
C7' H7'A 0.9500 . ?
C8' C7' 1.387(3) 2_667 ?
C8' H8'A 0.9500 . ?
N1 C9 1.311(8) . ?
N1 C13 1.347(8) . ?
N2 C26 1.313(9) . ?
N2 C28 1.371(7) . ?
N2 Co1 2.049(7) 1_544 ?
C9 C10 1.377(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C14 1.461(4) . ?
C12 C13 1.372(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.337(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.461(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C21 1.410(5) . ?
C17 C18 1.411(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.357(12) . ?
C18 C22 1.474(8) . ?
C19 C20 1.419(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.324(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.484(11) . ?
C23 H23A 0.9500 . ?
C24 C27 1.386(9) . ?
C24 C25 1.397(5) . ?
C25 C26 1.392(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
N1' C13' 1.31(5) . ?
N1' C9' 1.64(5) . ?
N2' C28' 1.24(6) . ?
N2' C26' 1.53(6) . ?
N2' Co1 2.24(4) 1_544 ?
C9' C10' 1.36(3) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.42(3) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.33(3) . ?
C11' C14' 1.48(3) . ?
C12' C13' 1.49(3) . ?
C12' H12B 0.9500 . ?
C13' H13B 0.9500 . ?
C14' C15' 1.27(3) . ?
C14' H14B 0.9500 . ?
C15' C16' 1.52(4) . ?
C15' H15B 0.9500 . ?
C16' C17' 1.31(3) . ?
C16' C21' 1.34(4) . ?
C17' C18' 1.37(4) . ?
C17' H17B 0.9500 . ?
C18' C22' 1.46(5) . ?
C18' C19' 1.69(7) . ?
C19' C20' 1.13(8) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.30(4) . ?
C20' H20B 0.9500 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.33(8) . ?
C22' H22B 0.9500 . ?
C23' C24' 1.30(7) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.31(4) . ?
C24' C27' 1.46(6) . ?
C25' C26' 1.39(4) . ?
C25' H25B 0.9500 . ?
C26' H26B 0.9500 . ?
C27' C28' 1.32(5) . ?
C27' H27B 0.9500 . ?
C28' H28B 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
N1' Co1 O1 110.1(16) . . ?
O1 Co1 N2 96.93(15) . 1_566 ?
N1' Co1 O4 101.3(17) . . ?
O1 Co1 O4 135.90(6) . . ?
N2 Co1 O4 105.17(18) 1_566 . ?
O1 Co1 N1 110.29(19) . . ?
N2 Co1 N1 104.2(3) 1_566 . ?
O4 Co1 N1 100.7(2) . . ?
N1' Co1 N2' 106.7(19) . 1_566 ?
O1 Co1 N2' 91.1(11) . 1_566 ?
O4 Co1 N2' 109.0(11) . 1_566 ?
N1' Co1 O5 160.1(17) . . ?
O1 Co1 O5 85.85(6) . . ?
N2 Co1 O5 85.77(19) 1_566 . ?
O4 Co1 O5 58.92(5) . . ?
N1 Co1 O5 159.4(2) . . ?
N2' Co1 O5 84.2(12) 1_566 . ?
N1' Co1 O2 89.4(15) . . ?
O1 Co1 O2 59.06(6) . . ?
N2 Co1 O2 155.75(15) 1_566 . ?
O4 Co1 O2 92.08(6) . . ?
N1 Co1 O2 88.8(2) . . ?
N2' Co1 O2 149.8(11) 1_566 . ?
O5 Co1 O2 88.86(5) . . ?
C1 O1 Co1 98.83(14) . . ?
C1 O2 Co1 81.50(12) . . ?
C4 O3 H3B 109.5 . . ?
O2 C1 O1 120.57(19) . . ?
O2 C1 C2 120.42(19) . . ?
O1 C1 C2 119.0(2) . . ?
C3 C2 C4 120.1(2) . . ?
C3 C2 C1 119.48(19) . . ?
C4 C2 C1 120.4(2) . . ?
C4 C3 C2 121.1(2) 2_576 . ?
C4 C3 H3A 119.5 2_576 . ?
C2 C3 H3A 119.5 . . ?
O3 C4 C3 118.96(19) . 2_576 ?
O3 C4 C2 122.18(19) . . ?
C3 C4 C2 118.9(2) 2_576 . ?
C5 O4 Co1 97.38(12) . . ?
C5 O5 Co1 83.03(12) . . ?
O5 C5 O4 120.66(18) . . ?
O5 C5 C6' 120.14(18) . . ?
O4 C5 C6' 119.20(18) . . ?
O5 C5 C6 120.14(18) . . ?
O4 C5 C6 119.20(18) . . ?
C8 C6 C7 119.74(18) . . ?
C8 C6 C5 120.75(18) . . ?
C7 C6 C5 119.50(18) . . ?
O6 C7 C8 116.7(2) . 2_667 ?
O6 C7 C6 123.0(2) . . ?
C8 C7 C6 120.30(19) 2_667 . ?
O7 C8 C7 116.3(2) . 2_667 ?
O7 C8 C6 123.7(2) . . ?
C7 C8 C6 119.96(19) 2_667 . ?
C7 O6 H6A 109.5 . . ?
C8 O7 H7A 109.5 . . ?
C8' C6' C7' 119.74(18) . . ?
C8' C6' C5 120.75(18) . . ?
C7' C6' C5 119.50(18) . . ?
C8' C7' C6' 120.30(19) 2_667 . ?
C8' C7' H7'A 119.9 2_667 . ?
C6' C7' H7'A 119.9 . . ?
C7' C8' C6' 119.96(19) 2_667 . ?
C7' C8' H8'A 120.0 2_667 . ?
C6' C8' H8'A 120.0 . . ?
C9 N1 C13 117.9(4) . . ?
C9 N1 Co1 123.2(4) . . ?
C13 N1 Co1 118.8(4) . . ?
C26 N2 C28 117.9(5) . . ?
C26 N2 Co1 125.8(3) . 1_544 ?
C28 N2 Co1 115.9(5) . 1_544 ?
N1 C9 C10 122.9(4) . . ?
N1 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 115.9(3) . . ?
C10 C11 C14 123.9(3) . . ?
C12 C11 C14 119.9(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N1 C13 C12 122.3(3) . . ?
N1 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C15 C14 C11 125.3(3) . . ?
C15 C14 H14A 117.4 . . ?
C11 C14 H14A 117.4 . . ?
C14 C15 C16 126.9(3) . . ?
C14 C15 H15A 116.6 . . ?
C16 C15 H15A 116.6 . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 C15 118.4(3) . . ?
C21 C16 C15 122.8(4) . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 117.9(6) . . ?
C19 C18 C22 121.6(5) . . ?
C17 C18 C22 120.5(4) . . ?
C18 C19 C20 122.6(6) . . ?
C18 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
C23 C22 C18 124.1(4) . . ?
C23 C22 H22A 117.9 . . ?
C18 C22 H22A 117.9 . . ?
C22 C23 C24 127.5(5) . . ?
C22 C23 H23A 116.3 . . ?
C24 C23 H23A 116.3 . . ?
C27 C24 C25 116.8(4) . . ?
C27 C24 C23 119.8(4) . . ?
C25 C24 C23 123.4(6) . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
N2 C26 C25 124.2(5) . . ?
N2 C26 H26A 117.9 . . ?
C25 C26 H26A 117.9 . . ?
C28 C27 C24 121.5(4) . . ?
C28 C27 H27A 119.3 . . ?
C24 C27 H27A 119.3 . . ?
N2 C28 C27 120.8(6) . . ?
N2 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C13' N1' C9' 100(3) . . ?
C13' N1' Co1 145(3) . . ?
C9' N1' Co1 115(3) . . ?
C28' N2' C26' 107(4) . . ?
C28' N2' Co1 132(4) . 1_544 ?
C26' N2' Co1 120(2) . 1_544 ?
C10' C9' N1' 126(2) . . ?
C10' C9' H9'A 117.1 . . ?
N1' C9' H9'A 117.1 . . ?
C9' C10' C11' 121(2) . . ?
C9' C10' H10B 119.3 . . ?
C11' C10' H10B 119.3 . . ?
C12' C11' C10' 118.6(18) . . ?
C12' C11' C14' 126(2) . . ?
C10' C11' C14' 115(2) . . ?
C11' C12' C13' 116.2(18) . . ?
C11' C12' H12B 121.9 . . ?
C13' C12' H12B 121.9 . . ?
N1' C13' C12' 138(3) . . ?
N1' C13' H13B 111.1 . . ?
C12' C13' H13B 111.1 . . ?
C15' C14' C11' 124.2(18) . . ?
C15' C14' H14B 117.9 . . ?
C11' C14' H14B 117.9 . . ?
C14' C15' C16' 129(2) . . ?
C14' C15' H15B 115.3 . . ?
C16' C15' H15B 115.3 . . ?
C17' C16' C21' 114(3) . . ?
C17' C16' C15' 117(3) . . ?
C21' C16' C15' 129(3) . . ?
C16' C17' C18' 125(3) . . ?
C16' C17' H17B 117.6 . . ?
C18' C17' H17B 117.6 . . ?
C17' C18' C22' 137(3) . . ?
C17' C18' C19' 116(4) . . ?
C22' C18' C19' 107(3) . . ?
C20' C19' C18' 102(4) . . ?
C20' C19' H19B 129.0 . . ?
C18' C19' H19B 129.0 . . ?
C19' C20' C21' 142(5) . . ?
C19' C20' H20B 109.2 . . ?
C21' C20' H20B 109.2 . . ?
C20' C21' C16' 121(4) . . ?
C20' C21' H21B 119.7 . . ?
C16' C21' H21B 119.7 . . ?
C23' C22' C18' 125(3) . . ?
C23' C22' H22B 117.5 . . ?
C18' C22' H22B 117.5 . . ?
C24' C23' C22' 126(4) . . ?
C24' C23' H23B 116.9 . . ?
C22' C23' H23B 116.9 . . ?
C23' C24' C25' 128(4) . . ?
C23' C24' C27' 117(4) . . ?
C25' C24' C27' 115(3) . . ?
C24' C25' C26' 128(4) . . ?
C24' C25' H25B 115.9 . . ?
C26' C25' H25B 115.9 . . ?
C25' C26' N2' 116(3) . . ?
C25' C26' H26B 122.2 . . ?
N2' C26' H26B 122.2 . . ?
C28' C27' C24' 111(3) . . ?
C28' C27' H27B 124.4 . . ?
C24' C27' H27B 124.4 . . ?
N2' C28' C27' 142(5) . . ?
N2' C28' H28B 109.1 . . ?
C27' C28' H28B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 1.74(18) . . . . ?
Co1 O2 C1 C2 -178.17(18) . . . . ?
Co1 O1 C1 O2 -2.1(2) . . . . ?
Co1 O1 C1 C2 177.83(15) . . . . ?
O2 C1 C2 C3 167.61(19) . . . . ?
O1 C1 C2 C3 -12.3(3) . . . . ?
O2 C1 C2 C4 -13.2(3) . . . . ?
O1 C1 C2 C4 166.85(18) . . . . ?
C4 C2 C3 C4 -0.5(3) . . . 2_576 ?
C1 C2 C3 C4 178.65(18) . . . 2_576 ?
C3 C2 C4 O3 -179.05(19) . . . . ?
C1 C2 C4 O3 1.8(3) . . . . ?
C3 C2 C4 C3 0.5(3) . . . 2_576 ?
C1 C2 C4 C3 -178.66(18) . . . 2_576 ?
Co1 O5 C5 O4 1.18(17) . . . . ?
Co1 O5 C5 C6' -178.34(17) . . . . ?
Co1 O5 C5 C6 -178.34(17) . . . . ?
Co1 O4 C5 O5 -1.4(2) . . . . ?
Co1 O4 C5 C6' 178.15(15) . . . . ?
Co1 O4 C5 C6 178.15(15) . . . . ?
O5 C5 C6 C8 171.15(18) . . . . ?
O4 C5 C6 C8 -8.4(3) . . . . ?
O5 C5 C6 C7 -7.5(3) . . . . ?
O4 C5 C6 C7 172.93(17) . . . . ?
C8 C6 C7 O6 179.8(2) . . . . ?
C5 C6 C7 O6 -1.5(3) . . . . ?
C8 C6 C7 C8 0.1(3) . . . 2_667 ?
C5 C6 C7 C8 178.77(17) . . . 2_667 ?
C7 C6 C8 O7 178.5(2) . . . . ?
C5 C6 C8 O7 -0.2(3) . . . . ?
C7 C6 C8 C7 -0.1(3) . . . 2_667 ?
C5 C6 C8 C7 -178.76(17) . . . 2_667 ?
O5 C5 C6' C8' 171.15(18) . . . . ?
O4 C5 C6' C8' -8.4(3) . . . . ?
O5 C5 C6' C7' -7.5(3) . . . . ?
O4 C5 C6' C7' 172.93(17) . . . . ?
C8' C6' C7' C8' 0.1(3) . . . 2_667 ?
C5 C6' C7' C8' 178.77(17) . . . 2_667 ?
C7' C6' C8' C7' -0.1(3) . . . 2_667 ?
C5 C6' C8' C7' -178.76(17) . . . 2_667 ?
C13 N1 C9 C10 0.8(9) . . . . ?
Co1 N1 C9 C10 -175.4(4) . . . . ?
N1 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C14 172.9(3) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C14 C11 C12 C13 -172.9(3) . . . . ?
C9 N1 C13 C12 -0.5(8) . . . . ?
Co1 N1 C13 C12 175.9(3) . . . . ?
C11 C12 C13 N1 -0.2(6) . . . . ?
C10 C11 C14 C15 1.7(5) . . . . ?
C12 C11 C14 C15 174.6(3) . . . . ?
C11 C14 C15 C16 -165.9(3) . . . . ?
C14 C15 C16 C17 173.2(3) . . . . ?
C14 C15 C16 C21 0.4(6) . . . . ?
C21 C16 C17 C18 1.0(7) . . . . ?
C15 C16 C17 C18 -172.2(4) . . . . ?
C16 C17 C18 C19 1.6(9) . . . . ?
C16 C17 C18 C22 179.6(5) . . . . ?
C17 C18 C19 C20 -3.7(12) . . . . ?
C22 C18 C19 C20 178.3(6) . . . . ?
C18 C19 C20 C21 3.2(11) . . . . ?
C19 C20 C21 C16 -0.4(8) . . . . ?
C17 C16 C21 C20 -1.6(7) . . . . ?
C15 C16 C21 C20 171.3(4) . . . . ?
C19 C18 C22 C23 -163.0(8) . . . . ?
C17 C18 C22 C23 19.0(9) . . . . ?
C18 C22 C23 C24 -179.3(7) . . . . ?
C22 C23 C24 C27 -172.3(8) . . . . ?
C22 C23 C24 C25 8.1(12) . . . . ?
C27 C24 C25 C26 -0.4(8) . . . . ?
C23 C24 C25 C26 179.1(6) . . . . ?
C28 N2 C26 C25 1.1(10) . . . . ?
Co1 N2 C26 C25 -171.6(5) 1_544 . . . ?
C24 C25 C26 N2 -0.1(9) . . . . ?
C25 C24 C27 C28 -0.2(9) . . . . ?
C23 C24 C27 C28 -179.7(7) . . . . ?
C26 N2 C28 C27 -1.7(10) . . . . ?
Co1 N2 C28 C27 171.7(5) 1_544 . . . ?
C24 C27 C28 N2 1.3(10) . . . . ?
O1 Co1 N1' C13' 97(7) . . . . ?
O4 Co1 N1' C13' -115(7) . . . . ?
N2' Co1 N1' C13' -1(7) 1_566 . . . ?
O5 Co1 N1' C13' -122(6) . . . . ?
O2 Co1 N1' C13' 153(7) . . . . ?
O1 Co1 N1' C9' -88(3) . . . . ?
O4 Co1 N1' C9' 61(3) . . . . ?
N2' Co1 N1' C9' 175(3) 1_566 . . . ?
O5 Co1 N1' C9' 54(6) . . . . ?
O2 Co1 N1' C9' -31(3) . . . . ?
C13' N1' C9' C10' -2(5) . . . . ?
Co1 N1' C9' C10' -179(2) . . . . ?
N1' C9' C10' C11' 2(4) . . . . ?
C9' C10' C11' C12' 3(3) . . . . ?
C9' C10' C11' C14' 176(2) . . . . ?
C10' C11' C12' C13' -6(3) . . . . ?
C14' C11' C12' C13' -178.4(18) . . . . ?
C9' N1' C13' C12' -2(6) . . . . ?
Co1 N1' C13' C12' 174(4) . . . . ?
C11' C12' C13' N1' 6(5) . . . . ?
C12' C11' C14' C15' 14(3) . . . . ?
C10' C11' C14' C15' -158.9(19) . . . . ?
C11' C14' C15' C16' 163(2) . . . . ?
C14' C15' C16' C17' 16(4) . . . . ?
C14' C15' C16' C21' -159(3) . . . . ?
C21' C16' C17' C18' 4(5) . . . . ?
C15' C16' C17' C18' -172(3) . . . . ?
C16' C17' C18' C22' 173(4) . . . . ?
C16' C17' C18' C19' -6(6) . . . . ?
C17' C18' C19' C20' 7(6) . . . . ?
C22' C18' C19' C20' -173(4) . . . . ?
C18' C19' C20' C21' -9(9) . . . . ?
C19' C20' C21' C16' 7(9) . . . . ?
C17' C16' C21' C20' -3(5) . . . . ?
C15' C16' C21' C20' 173(3) . . . . ?
C17' C18' C22' C23' 27(8) . . . . ?
C19' C18' C22' C23' -153(5) . . . . ?
C18' C22' C23' C24' 179(5) . . . . ?
C22' C23' C24' C25' -2(9) . . . . ?
C22' C23' C24' C27' -178(5) . . . . ?
C23' C24' C25' C26' 176(5) . . . . ?
C27' C24' C25' C26' -9(6) . . . . ?
C24' C25' C26' N2' 7(6) . . . . ?
C28' N2' C26' C25' -3(5) . . . . ?
Co1 N2' C26' C25' -175(3) 1_544 . . . ?
C23' C24' C27' C28' -178(5) . . . . ?
C25' C24' C27' C28' 6(5) . . . . ?
C26' N2' C28' C27' 1(9) . . . . ?
Co1 N2' C28' C27' 172(5) 1_544 . . . ?
C24' C27' C28' N2' -2(9) . . . . ?

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
O3 H3B O2 0.84 1.87 2.604(2) 146.0 .
O6 H6A O5 0.84 1.84 2.574(3) 145.3 .
O7 H7A O4 0.84 1.88 2.610(3) 144.7 .
C9 H9A O2 0.95 2.42 3.091(4) 127.2 .
C13 H13A O3 0.95 2.44 3.151(4) 131.4 1_655
C28 H28A O1 0.95 2.38 3.011(5) 123.3 1_544
C9' H9'A O2 0.95 2.30 2.87(3) 117.7 .

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_8h
_database_code_depnum_ccdc_archive 'CCDC 2002956'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N2 O6 Zn'
_chemical_formula_sum            'C28 H20 N2 O6 Zn'
_chemical_formula_weight         545.83

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      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                   9.6125(1)
_cell_length_b                   11.4482(1)
_cell_length_c                   12.0634(2)
_cell_angle_alpha                88.252(1)
_cell_angle_beta                 66.161(1)
_cell_angle_gamma                85.721(1)
_cell_volume                     1210.88(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7171
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      73.8610

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.815
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.504
_oxdiff_exptl_absorpt_empirical_full_max 2.917
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23963
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         88.963
_diffrn_reflns_theta_full        67.700
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4524
_reflns_number_gt                3985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         4524
_refine_ls_number_parameters     522
_refine_ls_number_restraints     1118
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1436
_refine_ls_wR_factor_ref         0.4456
_refine_ls_wR_factor_gt          0.4317
_refine_ls_goodness_of_fit_ref   2.114
_refine_ls_restrained_S_all      1.932
_refine_ls_shift/su_max          0.000
_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 0.6020(4) 0.6000(3) 0.7324(4) 0.0424(7) Uani 0.685(8) 1 d . U P A 1
Zn1' Zn 0.6171(11) 0.6245(9) 0.7433(8) 0.075(3) Uani 0.315(8) 1 d . U P A 2
O1 O 0.4089(6) 0.5782(5) 0.8745(5) 0.0578(13) Uani 1 1 d . U . . .
O2 O 0.3612(7) 0.5172(6) 0.7263(5) 0.0672(16) Uani 1 1 d . U . . .
O3 O 0.1025(7) 0.4299(6) 0.7633(6) 0.0675(16) Uani 1 1 d . U . . .
H3A H 0.1922 0.4486 0.7239 0.101 Uiso 1 1 calc R U . . .
C1 C 0.3185(9) 0.5387(7) 0.8345(8) 0.0570(17) Uani 1 1 d . U . . .
C2 C 0.1521(8) 0.5204(7) 0.9205(8) 0.0554(17) Uani 1 1 d . U . . .
C3 C 0.0548(9) 0.4643(7) 0.8806(8) 0.0549(17) Uani 1 1 d . U . . .
C4 C 0.0991(9) 0.5539(8) 1.0378(8) 0.0589(18) Uani 1 1 d . U . . .
H4A H 0.1644 0.5898 1.0663 0.071 Uiso 1 1 calc R U . . .
N1 N 0.7367(7) 0.4433(6) 0.6418(6) 0.0551(15) Uani 1 1 d . U . . .
C9 C 0.6990(8) 0.3677(7) 0.5750(8) 0.0609(18) Uani 1 1 d D U . . .
H9A H 0.6101 0.3888 0.5608 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7822(9) 0.2584(7) 0.5238(8) 0.0612(18) Uani 1 1 d D U . . .
H10A H 0.7444 0.2115 0.4799 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9195(9) 0.2181(8) 0.5368(8) 0.0588(17) Uani 1 1 d . U . . .
C12 C 0.9581(9) 0.3007(7) 0.6037(8) 0.0612(18) Uani 1 1 d D U . . .
H12A H 1.0505 0.2847 0.6139 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8684(8) 0.4061(7) 0.6567(8) 0.0581(17) Uani 1 1 d D U . . .
H13A H 0.9009 0.4527 0.7045 0.070 Uiso 1 1 calc R U . . .
C14 C 1.0201(9) 0.0992(8) 0.4868(8) 0.0611(18) Uani 1 1 d . U . . .
H14A H 1.1267 0.1186 0.4346 0.073 Uiso 1 1 calc R U . . .
C15 C 0.9737(9) -0.0016(8) 0.4216(8) 0.0588(17) Uani 1 1 d . U . . .
H15A H 0.8666 0.0150 0.4292 0.071 Uiso 1 1 calc R U . B 1
C16 C 1.0796(16) -0.034(2) 0.2899(13) 0.054(2) Uani 0.661(3) 1 d D U P C 1
C17 C 1.0229(14) -0.0725(15) 0.2099(11) 0.052(2) Uani 0.661(3) 1 d D U P C 1
H17A H 0.9160 -0.0757 0.2350 0.062 Uiso 0.661(3) 1 calc R U P C 1
C18 C 1.1246(14) -0.1078(13) 0.0888(11) 0.054(2) Uani 0.661(3) 1 d D U P C 1
C19 C 1.2833(17) -0.0961(13) 0.0512(12) 0.058(2) Uani 0.661(3) 1 d D U P C 1
H19A H 1.3494 -0.1086 -0.0315 0.069 Uiso 0.661(3) 1 calc R U P C 1
C20 C 1.3428(15) -0.0674(14) 0.1306(13) 0.056(2) Uani 0.661(3) 1 d D U P C 1
H20A H 1.4501 -0.0694 0.1058 0.067 Uiso 0.661(3) 1 calc R U P C 1
C21 C 1.2416(17) -0.0337(18) 0.2533(13) 0.056(2) Uani 0.661(3) 1 d D U P C 1
H21A H 1.2820 -0.0116 0.3090 0.067 Uiso 0.661(3) 1 calc R U P C 1
C22 C 1.0624(14) -0.1440(11) 0.0085(12) 0.059(2) Uani 0.661(3) 1 d D U P C 1
H22A H 1.1277 -0.1460 -0.0753 0.071 Uiso 0.661(3) 1 calc R U P C 1
C23 C 0.9104(14) -0.1779(11) 0.0411(12) 0.059(2) Uani 0.661(3) 1 d D U P C 1
H23A H 0.8432 -0.1675 0.1238 0.070 Uiso 0.661(3) 1 calc R U P C 1
C24 C 0.8485(15) -0.2242(11) -0.0331(12) 0.0540(19) Uani 0.661(3) 1 d D U P C 1
C25 C 0.9357(15) -0.2433(11) -0.1564(13) 0.0512(19) Uani 0.661(3) 1 d D U P C 1
H25A H 1.0381 -0.2220 -0.1948 0.061 Uiso 0.661(3) 1 calc R U P C 1
C26 C 0.8633(14) -0.2957(11) -0.2203(11) 0.0468(19) Uani 0.661(3) 1 d D U P C 1
H26A H 0.9202 -0.3072 -0.3048 0.056 Uiso 0.661(3) 1 calc R U P C 1
C27 C 0.6982(15) -0.2619(11) 0.0129(12) 0.051(2) Uani 0.661(3) 1 d D U P C 1
H27A H 0.6370 -0.2497 0.0966 0.061 Uiso 0.661(3) 1 calc R U P C 1
C28 C 0.6352(14) -0.3136(12) -0.0528(10) 0.0483(19) Uani 0.661(3) 1 d D U P C 1
H28A H 0.5337 -0.3369 -0.0156 0.058 Uiso 0.661(3) 1 calc R U P C 1
N2 N 0.7184(12) -0.3317(13) -0.1721(9) 0.0444(18) Uani 0.661(3) 1 d D U P C 1
C36 C 1.095(5) -0.024(8) 0.300(4) 0.055(3) Uiso 0.187(3) 1 d D U P C 2
C37 C 1.010(4) -0.065(5) 0.242(3) 0.055(3) Uiso 0.187(3) 1 d D U P C 2
H37B H 0.9031 -0.0673 0.2842 0.065 Uiso 0.187(3) 1 calc R U P C 2
C38 C 1.082(4) -0.103(5) 0.117(3) 0.055(3) Uiso 0.187(3) 1 d D U P C 2
C39 C 1.243(4) -0.119(4) 0.062(4) 0.057(3) Uiso 0.187(3) 1 d D U P C 2
H39B H 1.2921 -0.1707 -0.0050 0.068 Uiso 0.187(3) 1 calc R U P C 2
C40 C 1.328(4) -0.060(5) 0.106(4) 0.056(3) Uiso 0.187(3) 1 d D U P C 2
H40B H 1.4289 -0.0414 0.0553 0.067 Uiso 0.187(3) 1 calc R U P C 2
C41 C 1.257(5) -0.026(6) 0.233(4) 0.055(3) Uiso 0.187(3) 1 d D U P C 2
H41B H 1.3194 -0.0037 0.2718 0.066 Uiso 0.187(3) 1 calc R U P C 2
C42 C 0.982(4) -0.147(4) 0.072(3) 0.058(3) Uiso 0.187(3) 1 d D U P C 2
H42B H 0.8805 -0.1556 0.1279 0.069 Uiso 0.187(3) 1 calc R U P C 2
C43 C 1.021(4) -0.182(4) -0.053(3) 0.057(3) Uiso 0.187(3) 1 d D U P C 2
H43B H 1.1232 -0.1752 -0.1091 0.068 Uiso 0.187(3) 1 calc R U P C 2
C44 C 0.920(4) -0.224(4) -0.097(3) 0.054(3) Uiso 0.187(3) 1 d D U P C 2
C45 C 0.986(4) -0.254(3) -0.220(3) 0.051(3) Uiso 0.187(3) 1 d D U P C 2
H45B H 1.0860 -0.2363 -0.2724 0.061 Uiso 0.187(3) 1 calc R U P C 2
C46 C 0.892(4) -0.314(4) -0.260(3) 0.050(3) Uiso 0.187(3) 1 d D U P C 2
H46B H 0.9385 -0.3499 -0.3373 0.059 Uiso 0.187(3) 1 calc R U P C 2
C47 C 0.763(4) -0.242(4) -0.036(3) 0.053(3) Uiso 0.187(3) 1 d D U P C 2
H47B H 0.7131 -0.2096 0.0433 0.063 Uiso 0.187(3) 1 calc R U P C 2
C48 C 0.678(4) -0.300(4) -0.077(3) 0.050(3) Uiso 0.187(3) 1 d D U P C 2
H48B H 0.5789 -0.3225 -0.0252 0.060 Uiso 0.187(3) 1 calc R U P C 2
N2' N 0.739(4) -0.325(5) -0.196(3) 0.049(3) Uiso 0.187(3) 1 d D U P C 2
C56 C 1.077(5) -0.060(6) 0.304(3) 0.055(3) Uiso 0.152(3) 1 d D U P C 3
C57 C 1.039(4) -0.051(6) 0.206(4) 0.055(3) Uiso 0.152(3) 1 d D U P C 3
H57B H 0.9373 -0.0262 0.2178 0.066 Uiso 0.152(3) 1 calc R U P C 3
C58 C 1.149(4) -0.078(5) 0.085(3) 0.056(3) Uiso 0.152(3) 1 d D U P C 3
C59 C 1.301(4) -0.115(6) 0.065(4) 0.057(3) Uiso 0.152(3) 1 d D U P C 3
H59B H 1.3695 -0.1473 -0.0113 0.068 Uiso 0.152(3) 1 calc R U P C 3
C60 C 1.348(4) -0.105(5) 0.156(4) 0.056(3) Uiso 0.152(3) 1 d D U P C 3
H60B H 1.4533 -0.1163 0.1398 0.067 Uiso 0.152(3) 1 calc R U P C 3
C61 C 1.238(5) -0.076(5) 0.277(4) 0.055(3) Uiso 0.152(3) 1 d D U P C 3
H61B H 1.2717 -0.0679 0.3399 0.066 Uiso 0.152(3) 1 calc R U P C 3
C62 C 1.094(4) -0.061(4) -0.006(3) 0.056(3) Uiso 0.152(3) 1 d D U P C 3
H62A H 1.1614 -0.1026 -0.0831 0.067 Uiso 0.152(3) 1 calc R U P C 3
C63 C 0.926(4) -0.071(4) 0.025(4) 0.059(3) Uiso 0.152(3) 1 d D U P C 3
H63A H 0.8759 -0.0858 0.1138 0.071 Uiso 0.152(3) 1 calc R U P C 3
C64 C 0.880(4) -0.153(4) -0.033(3) 0.055(3) Uiso 0.152(3) 1 d D U P C 3
C65 C 0.972(4) -0.184(4) -0.153(3) 0.054(3) Uiso 0.152(3) 1 d D U P C 3
H65B H 1.0703 -0.1548 -0.1939 0.065 Uiso 0.152(3) 1 calc R U P C 3
C66 C 0.913(5) -0.260(4) -0.210(3) 0.051(3) Uiso 0.152(3) 1 d D U P C 3
H66B H 0.9815 -0.2913 -0.2863 0.061 Uiso 0.152(3) 1 calc R U P C 3
C67 C 0.742(4) -0.211(5) 0.015(3) 0.055(3) Uiso 0.152(3) 1 d D U P C 3
H67B H 0.6866 -0.2087 0.1006 0.066 Uiso 0.152(3) 1 calc R U P C 3
C68 C 0.681(4) -0.268(5) -0.049(3) 0.052(3) Uiso 0.152(3) 1 d D U P C 3
H68B H 0.5788 -0.2904 -0.0118 0.062 Uiso 0.152(3) 1 calc R U P C 3
N2" N 0.767(4) -0.292(4) -0.167(3) 0.051(3) Uiso 0.152(3) 1 d D U P C 3
O4 O 0.6223(10) 0.7126(8) 0.6041(9) 0.0609(19) Uani 0.685(8) 1 d . U P A 1
O5 O 0.4597(10) 0.8387(9) 0.7607(7) 0.064(2) Uani 0.685(8) 1 d . U P A 1
O6 O 0.3840(10) 1.0609(9) 0.7374(8) 0.070(2) Uani 0.685(8) 1 d . U P A 1
H6A H 0.3879 1.0044 0.7824 0.104 Uiso 0.685(8) 1 calc R U P A 1
C5 C 0.5329(13) 0.8127(13) 0.6559(11) 0.056(2) Uani 0.685(8) 1 d . U P A 1
C6 C 0.5171(14) 0.9109(12) 0.5736(13) 0.050(2) Uani 0.685(8) 1 d D U P A 1
C7 C 0.4449(14) 1.0235(13) 0.6169(12) 0.053(3) Uani 0.685(8) 1 d D U P A 1
C8 C 0.5770(13) 0.8838(12) 0.4493(13) 0.048(2) Uani 0.685(8) 1 d . U P A 1
H8A H 0.6265 0.8104 0.4158 0.058 Uiso 0.685(8) 1 calc R U P A 1
O4' O 0.632(2) 0.6672(18) 0.4896(15) 0.059(4) Uani 0.315(8) 1 d . U P A 2
O5' O 0.576(2) 0.757(2) 0.6651(19) 0.058(3) Uani 0.315(8) 1 d . U P A 2
O6' O 0.624(2) 0.8056(18) 0.3274(17) 0.063(4) Uani 0.315(8) 1 d . U P A 2
H6'A H 0.6352 0.7459 0.3660 0.094 Uiso 0.315(8) 1 calc R U P A 2
C5' C 0.580(3) 0.765(2) 0.566(2) 0.055(3) Uani 0.315(8) 1 d . U P A 2
C6' C 0.542(3) 0.885(2) 0.531(3) 0.048(3) Uani 0.315(8) 1 d D U P A 2
C7' C 0.478(3) 0.980(3) 0.612(3) 0.052(4) Uani 0.315(8) 1 d D U P A 2
H7'A H 0.4584 0.9621 0.6939 0.062 Uiso 0.315(8) 1 calc R U P A 2
C8' C 0.561(3) 0.905(3) 0.411(3) 0.047(4) Uani 0.315(8) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.941(9) . ?
Zn1 O1 1.979(7) . ?
Zn1 N2 2.102(10) 1_566 ?
Zn1 N1 2.172(8) . ?
Zn1' N2' 1.75(3) 1_566 ?
Zn1' O5' 1.86(2) . ?
Zn1' O1 2.083(11) . ?
Zn1' N1 2.405(12) . ?
O1 C1 1.267(11) . ?
O2 C1 1.226(10) . ?
O3 C3 1.360(10) . ?
O3 H3A 0.8400 . ?
C1 C2 1.541(11) . ?
C2 C4 1.353(12) . ?
C2 C3 1.411(12) . ?
C3 C4 1.434(11) 2_567 ?
C4 C3 1.434(11) 2_567 ?
C4 H4A 0.9500 . ?
N1 C9 1.362(11) . ?
N1 C13 1.384(10) . ?
C9 C10 1.444(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.432(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.423(12) . ?
C11 C14 1.592(12) . ?
C12 C13 1.434(8) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.562(13) 2_756 ?
C14 C15 1.601(12) . ?
C14 H14A 1.0000 . ?
C15 C36 1.47(4) . ?
C15 C56 1.50(4) . ?
C15 C16 1.540(16) . ?
C15 C14 1.562(13) 2_756 ?
C15 H15A 1.0000 . ?
C16 C17 1.381(15) . ?
C16 C21 1.436(14) . ?
C17 C18 1.441(15) . ?
C17 H17A 0.9500 . ?
C18 C22 1.413(16) . ?
C18 C19 1.421(18) . ?
C19 C20 1.356(19) . ?
C19 H19A 0.9500 . ?
C20 C21 1.450(16) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.432(14) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(17) . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(17) . ?
C24 C27 1.419(18) . ?
C25 C26 1.400(16) . ?
C25 H25A 0.9500 . ?
C26 N2 1.365(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.346(16) . ?
C27 H27A 0.9500 . ?
C28 N2 1.349(13) . ?
C28 H28A 0.9500 . ?
N2 Zn1 2.102(10) 1_544 ?
C36 C37 1.38(2) . ?
C36 C41 1.44(2) . ?
C37 C38 1.45(2) . ?
C37 H37B 0.9500 . ?
C38 C42 1.40(2) . ?
C38 C39 1.42(2) . ?
C39 C40 1.36(3) . ?
C39 H39B 0.9500 . ?
C40 C41 1.46(2) . ?
C40 H40B 0.9500 . ?
C41 H41B 0.9500 . ?
C42 C43 1.454(19) . ?
C42 H42B 0.9500 . ?
C43 C44 1.39(2) . ?
C43 H43B 0.9500 . ?
C44 C45 1.41(2) . ?
C44 C47 1.41(3) . ?
C45 C46 1.40(2) . ?
C45 H45B 0.9500 . ?
C46 N2' 1.37(2) . ?
C46 H46B 0.9500 . ?
C47 C48 1.35(2) . ?
C47 H47B 0.9500 . ?
C48 N2' 1.34(2) . ?
C48 H48B 0.9500 . ?
N2' Zn1' 1.75(3) 1_544 ?
C56 C57 1.38(2) . ?
C56 C61 1.44(2) . ?
C57 C58 1.44(2) . ?
C57 H57B 0.9500 . ?
C58 C62 1.40(2) . ?
C58 C59 1.41(2) . ?
C59 C60 1.35(2) . ?
C59 H59B 0.9500 . ?
C60 C61 1.45(2) . ?
C60 H60B 0.9500 . ?
C61 H61B 0.9500 . ?
C62 C63 1.518(10) . ?
C62 C63 1.53(7) 2_755 ?
C62 H62A 1.0000 . ?
C63 C64 1.39(2) . ?
C63 C62 1.53(7) 2_755 ?
C63 H63A 1.0000 . ?
C64 C65 1.40(2) . ?
C64 C67 1.42(3) . ?
C65 C66 1.41(2) . ?
C65 H65B 0.9500 . ?
C66 N2" 1.36(2) . ?
C66 H66B 0.9500 . ?
C67 C68 1.35(2) . ?
C67 H67B 0.9500 . ?
C68 N2" 1.35(2) . ?
C68 H68B 0.9500 . ?
O4 C5 1.381(17) . ?
O5 C5 1.206(15) . ?
O6 C7 1.396(15) . ?
O6 H6A 0.8400 . ?
C5 C6 1.518(18) . ?
C6 C8 1.407(17) . ?
C6 C7 1.425(9) . ?
C7 C8 1.363(18) 2_676 ?
C8 C7 1.363(18) 2_676 ?
C8 H8A 0.9500 . ?
O4' C5' 1.40(3) . ?
O5' C5' 1.18(3) . ?
O6' C8' 1.47(4) . ?
O6' H6'A 0.8400 . ?
C5' C6' 1.49(4) . ?
C6' C8' 1.40(3) . ?
C6' C7' 1.406(10) . ?
C7' C8' 1.39(4) 2_676 ?
C7' H7'A 0.9500 . ?
C8' C7' 1.39(4) 2_676 ?

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
O4 Zn1 O1 123.9(4) . . ?
O4 Zn1 N2 104.7(5) . 1_566 ?
O1 Zn1 N2 96.7(4) . 1_566 ?
O4 Zn1 N1 105.4(4) . . ?
O1 Zn1 N1 117.4(3) . . ?
N2 Zn1 N1 106.1(4) 1_566 . ?
N2' Zn1' O5' 103(2) 1_566 . ?
N2' Zn1' O1 113.5(12) 1_566 . ?
O5' Zn1' O1 106.8(8) . . ?
N2' Zn1' N1 106.2(18) 1_566 . ?
O5' Zn1' N1 123.7(9) . . ?
O1 Zn1' N1 104.2(5) . . ?
C1 O1 Zn1 106.6(5) . . ?
C1 O1 Zn1' 115.5(6) . . ?
C3 O3 H3A 109.5 . . ?
O2 C1 O1 120.4(8) . . ?
O2 C1 C2 119.2(8) . . ?
O1 C1 C2 120.4(7) . . ?
C4 C2 C3 118.9(8) . . ?
C4 C2 C1 119.9(8) . . ?
C3 C2 C1 121.1(7) . . ?
O3 C3 C2 121.0(7) . . ?
O3 C3 C4 118.4(7) . 2_567 ?
C2 C3 C4 120.5(8) . 2_567 ?
C2 C4 C3 120.5(8) . 2_567 ?
C2 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 2_567 . ?
C9 N1 C13 113.1(6) . . ?
C9 N1 Zn1 126.0(5) . . ?
C13 N1 Zn1 120.7(5) . . ?
C9 N1 Zn1' 133.0(6) . . ?
C13 N1 Zn1' 113.9(6) . . ?
N1 C9 C10 125.8(7) . . ?
N1 C9 H9A 117.1 . . ?
C10 C9 H9A 117.1 . . ?
C11 C10 C9 122.4(7) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C12 C11 C10 110.3(7) . . ?
C12 C11 C14 122.3(6) . . ?
C10 C11 C14 127.4(7) . . ?
C11 C12 C13 125.1(7) . . ?
C11 C12 H12A 117.4 . . ?
C13 C12 H12A 117.4 . . ?
N1 C13 C12 123.1(7) . . ?
N1 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C15 C14 C11 119.3(7) 2_756 . ?
C15 C14 C15 85.5(7) 2_756 . ?
C11 C14 C15 124.2(7) . . ?
C15 C14 H14A 108.5 2_756 . ?
C11 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C36 C15 C14 111(4) . 2_756 ?
C56 C15 C14 100(2) . 2_756 ?
C16 C15 C14 112.2(11) . 2_756 ?
C36 C15 C14 110(2) . . ?
C56 C15 C14 125(2) . . ?
C16 C15 C14 118.5(9) . . ?
C14 C15 C14 94.5(7) 2_756 . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 2_756 . ?
C14 C15 H15A 110.2 . . ?
C17 C16 C21 119.6(11) . . ?
C17 C16 C15 121.4(10) . . ?
C21 C16 C15 118.8(10) . . ?
C16 C17 C18 120.5(10) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C22 C18 C19 122.2(11) . . ?
C22 C18 C17 119.0(10) . . ?
C19 C18 C17 118.6(10) . . ?
C20 C19 C18 121.6(11) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C19 C20 C21 119.6(11) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C16 C21 C20 119.4(11) . . ?
C16 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C18 C22 C23 126.3(12) . . ?
C18 C22 H22A 116.8 . . ?
C23 C22 H22A 116.8 . . ?
C24 C23 C22 128.3(12) . . ?
C24 C23 H23A 115.9 . . ?
C22 C23 H23A 115.9 . . ?
C23 C24 C25 121.3(12) . . ?
C23 C24 C27 122.5(12) . . ?
C25 C24 C27 116.1(11) . . ?
C24 C25 C26 116.0(11) . . ?
C24 C25 H25A 122.0 . . ?
C26 C25 H25A 122.0 . . ?
N2 C26 C25 125.9(11) . . ?
N2 C26 H26A 117.0 . . ?
C25 C26 H26A 117.0 . . ?
C28 C27 C24 125.2(12) . . ?
C28 C27 H27A 117.4 . . ?
C24 C27 H27A 117.4 . . ?
C27 C28 N2 119.0(11) . . ?
C27 C28 H28A 120.5 . . ?
N2 C28 H28A 120.5 . . ?
C28 N2 C26 117.7(9) . . ?
C28 N2 Zn1 115.4(7) . 1_544 ?
C26 N2 Zn1 126.7(8) . 1_544 ?
C37 C36 C41 117(2) . . ?
C37 C36 C15 100(2) . . ?
C41 C36 C15 142(3) . . ?
C36 C37 C38 121(2) . . ?
C36 C37 H37B 119.3 . . ?
C38 C37 H37B 119.3 . . ?
C42 C38 C39 125(2) . . ?
C42 C38 C37 115(2) . . ?
C39 C38 C37 118(2) . . ?
C40 C39 C38 120(2) . . ?
C40 C39 H39B 120.2 . . ?
C38 C39 H39B 120.2 . . ?
C39 C40 C41 117(2) . . ?
C39 C40 H40B 121.3 . . ?
C41 C40 H40B 121.3 . . ?
C36 C41 C40 121(2) . . ?
C36 C41 H41B 119.4 . . ?
C40 C41 H41B 119.4 . . ?
C38 C42 C43 126(2) . . ?
C38 C42 H42B 116.9 . . ?
C43 C42 H42B 116.9 . . ?
C44 C43 C42 125(2) . . ?
C44 C43 H43B 117.3 . . ?
C42 C43 H43B 117.3 . . ?
C43 C44 C45 115(2) . . ?
C43 C44 C47 130(2) . . ?
C45 C44 C47 115(2) . . ?
C46 C45 C44 115(2) . . ?
C46 C45 H45B 122.5 . . ?
C44 C45 H45B 122.5 . . ?
N2' C46 C45 126(3) . . ?
N2' C46 H46B 117.2 . . ?
C45 C46 H46B 117.2 . . ?
C48 C47 C44 127(3) . . ?
C48 C47 H47B 116.3 . . ?
C44 C47 H47B 116.3 . . ?
N2' C48 C47 116(2) . . ?
N2' C48 H48B 121.9 . . ?
C47 C48 H48B 121.9 . . ?
C48 N2' C46 118(2) . . ?
C48 N2' Zn1' 117(2) . 1_544 ?
C46 N2' Zn1' 125(2) . 1_544 ?
C57 C56 C61 116(2) . . ?
C57 C56 C15 120(3) . . ?
C61 C56 C15 119(3) . . ?
C56 C57 C58 122(2) . . ?
C56 C57 H57B 119.2 . . ?
C58 C57 H57B 119.2 . . ?
C62 C58 C59 125(2) . . ?
C62 C58 C57 115(2) . . ?
C59 C58 C57 120(2) . . ?
C60 C59 C58 119(2) . . ?
C60 C59 H59B 120.6 . . ?
C58 C59 H59B 120.6 . . ?
C59 C60 C61 120(2) . . ?
C59 C60 H60B 120.0 . . ?
C61 C60 H60B 120.0 . . ?
C56 C61 C60 121(2) . . ?
C56 C61 H61B 119.3 . . ?
C60 C61 H61B 119.3 . . ?
C58 C62 C63 119(2) . . ?
C58 C62 C63 108(4) . 2_755 ?
C63 C62 C63 89(3) . 2_755 ?
C58 C62 H62A 112.5 . . ?
C63 C62 H62A 112.5 . . ?
C63 C62 H62A 112.5 2_755 . ?
C64 C63 C62 120(2) . . ?
C64 C63 C62 123(4) . 2_755 ?
C62 C63 C62 91(3) . 2_755 ?
C64 C63 H63A 107.1 . . ?
C62 C63 H63A 107.1 . . ?
C62 C63 H63A 107.1 2_755 . ?
C63 C64 C65 119(2) . . ?
C63 C64 C67 127(3) . . ?
C65 C64 C67 113(2) . . ?
C64 C65 C66 117(2) . . ?
C64 C65 H65B 121.7 . . ?
C66 C65 H65B 121.7 . . ?
N2" C66 C65 126(3) . . ?
N2" C66 H66B 117.0 . . ?
C65 C66 H66B 117.0 . . ?
C68 C67 C64 126(3) . . ?
C68 C67 H67B 116.8 . . ?
C64 C67 H67B 116.8 . . ?
C67 C68 N2" 119(3) . . ?
C67 C68 H68B 120.6 . . ?
N2" C68 H68B 120.6 . . ?
C68 N2" C66 116(2) . . ?
C5 O4 Zn1 108.1(8) . . ?
C7 O6 H6A 109.5 . . ?
O5 C5 O4 130.9(13) . . ?
O5 C5 C6 110.3(12) . . ?
O4 C5 C6 118.7(11) . . ?
C8 C6 C7 121.1(11) . . ?
C8 C6 C5 115.6(13) . . ?
C7 C6 C5 123.3(13) . . ?
C8 C7 O6 106.3(13) 2_676 . ?
C8 C7 C6 127.6(12) 2_676 . ?
O6 C7 C6 126.1(14) . . ?
C7 C8 C6 111.4(11) 2_676 . ?
C7 C8 H8A 124.3 2_676 . ?
C6 C8 H8A 124.3 . . ?
C5' O5' Zn1' 129(2) . . ?
C8' O6' H6'A 109.5 . . ?
O5' C5' O4' 119(3) . . ?
O5' C5' C6' 115(3) . . ?
O4' C5' C6' 126(2) . . ?
C8' C6' C7' 116(3) . . ?
C8' C6' C5' 118(3) . . ?
C7' C6' C5' 125(3) . . ?
C8' C7' C6' 130(3) 2_676 . ?
C8' C7' H7'A 115.0 2_676 . ?
C6' C7' H7'A 115.0 . . ?
C7' C8' C6' 113(2) 2_676 . ?
C7' C8' O6' 130(3) 2_676 . ?
C6' C8' O6' 116(3) . . ?

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 2.9(9) . . . . ?
Zn1' O1 C1 O2 8.3(10) . . . . ?
Zn1 O1 C1 C2 -175.3(6) . . . . ?
Zn1' O1 C1 C2 -170.0(6) . . . . ?
O2 C1 C2 C4 -173.8(8) . . . . ?
O1 C1 C2 C4 4.4(12) . . . . ?
O2 C1 C2 C3 9.0(12) . . . . ?
O1 C1 C2 C3 -172.7(7) . . . . ?
C4 C2 C3 O3 179.5(7) . . . . ?
C1 C2 C3 O3 -3.3(12) . . . . ?
C4 C2 C3 C4 1.8(13) . . . 2_567 ?
C1 C2 C3 C4 178.9(7) . . . 2_567 ?
C3 C2 C4 C3 -1.8(13) . . . 2_567 ?
C1 C2 C4 C3 -179.0(7) . . . 2_567 ?
C13 N1 C9 C10 0.6(13) . . . . ?
Zn1 N1 C9 C10 -174.2(7) . . . . ?
Zn1' N1 C9 C10 -177.2(7) . . . . ?
N1 C9 C10 C11 -1.2(15) . . . . ?
C9 C10 C11 C12 -0.8(13) . . . . ?
C9 C10 C11 C14 179.0(9) . . . . ?
C10 C11 C12 C13 3.3(13) . . . . ?
C14 C11 C12 C13 -176.5(8) . . . . ?
C9 N1 C13 C12 2.0(12) . . . . ?
Zn1 N1 C13 C12 177.1(7) . . . . ?
Zn1' N1 C13 C12 -179.7(7) . . . . ?
C11 C12 C13 N1 -4.3(14) . . . . ?
C12 C11 C14 C15 68.5(11) . . . 2_756 ?
C10 C11 C14 C15 -111.3(10) . . . 2_756 ?
C12 C11 C14 C15 174.3(8) . . . . ?
C10 C11 C14 C15 -5.5(14) . . . . ?
C15 C14 C15 C36 -114(4) 2_756 . . . ?
C11 C14 C15 C36 123(4) . . . . ?
C15 C14 C15 C56 -106(3) 2_756 . . . ?
C11 C14 C15 C56 132(3) . . . . ?
C15 C14 C15 C16 -118.3(12) 2_756 . . . ?
C11 C14 C15 C16 119.0(12) . . . . ?
C15 C14 C15 C14 0.001(0) 2_756 . . 2_756 ?
C11 C14 C15 C14 -122.7(10) . . . 2_756 ?
C14 C15 C16 C17 103(2) 2_756 . . . ?
C14 C15 C16 C17 -148.4(18) . . . . ?
C14 C15 C16 C21 -71(2) 2_756 . . . ?
C14 C15 C16 C21 37(2) . . . . ?
C21 C16 C17 C18 -2(3) . . . . ?
C15 C16 C17 C18 -177.0(15) . . . . ?
C16 C17 C18 C22 -178.5(18) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C22 C18 C19 C20 -176.4(14) . . . . ?
C17 C18 C19 C20 9(2) . . . . ?
C18 C19 C20 C21 -8(2) . . . . ?
C17 C16 C21 C20 4(3) . . . . ?
C15 C16 C21 C20 178.2(16) . . . . ?
C19 C20 C21 C16 2(3) . . . . ?
C19 C18 C22 C23 168.4(13) . . . . ?
C17 C18 C22 C23 -17(2) . . . . ?
C18 C22 C23 C24 -173.5(13) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C22 C23 C24 C27 175.5(12) . . . . ?
C23 C24 C25 C26 176.9(12) . . . . ?
C27 C24 C25 C26 1.0(16) . . . . ?
C24 C25 C26 N2 -1.7(19) . . . . ?
C23 C24 C27 C28 -175.9(12) . . . . ?
C25 C24 C27 C28 0.0(18) . . . . ?
C24 C27 C28 N2 0(2) . . . . ?
C27 C28 N2 C26 0(2) . . . . ?
C27 C28 N2 Zn1 -175.1(10) . . . 1_544 ?
C25 C26 N2 C28 1(2) . . . . ?
C25 C26 N2 Zn1 175.6(10) . . . 1_544 ?
C14 C15 C36 C37 104(5) 2_756 . . . ?
C14 C15 C36 C37 -153(5) . . . . ?
C14 C15 C36 C41 -70(12) 2_756 . . . ?
C14 C15 C36 C41 33(13) . . . . ?
C41 C36 C37 C38 -2(12) . . . . ?
C15 C36 C37 C38 -178(5) . . . . ?
C36 C37 C38 C42 177(7) . . . . ?
C36 C37 C38 C39 11(9) . . . . ?
C42 C38 C39 C40 172(5) . . . . ?
C37 C38 C39 C40 -24(8) . . . . ?
C38 C39 C40 C41 27(8) . . . . ?
C37 C36 C41 C40 5(12) . . . . ?
C15 C36 C41 C40 178(9) . . . . ?
C39 C40 C41 C36 -17(9) . . . . ?
C39 C38 C42 C43 -22(8) . . . . ?
C37 C38 C42 C43 174(5) . . . . ?
C38 C42 C43 C44 -179(5) . . . . ?
C42 C43 C44 C45 -178(4) . . . . ?
C42 C43 C44 C47 0(8) . . . . ?
C43 C44 C45 C46 170(4) . . . . ?
C47 C44 C45 C46 -9(6) . . . . ?
C44 C45 C46 N2' 12(7) . . . . ?
C43 C44 C47 C48 -168(5) . . . . ?
C45 C44 C47 C48 10(7) . . . . ?
C44 C47 C48 N2' -13(8) . . . . ?
C47 C48 N2' C46 14(8) . . . . ?
C47 C48 N2' Zn1' -168(4) . . . 1_544 ?
C45 C46 N2' C48 -15(8) . . . . ?
C45 C46 N2' Zn1' 167(4) . . . 1_544 ?
C14 C15 C56 C57 138(6) 2_756 . . . ?
C14 C15 C56 C57 -119(5) . . . . ?
C14 C15 C56 C61 -69(5) 2_756 . . . ?
C14 C15 C56 C61 33(6) . . . . ?
C61 C56 C57 C58 11(10) . . . . ?
C15 C56 C57 C58 164(5) . . . . ?
C56 C57 C58 C62 -178(6) . . . . ?
C56 C57 C58 C59 0(10) . . . . ?
C62 C58 C59 C60 166(6) . . . . ?
C57 C58 C59 C60 -12(10) . . . . ?
C58 C59 C60 C61 11(10) . . . . ?
C57 C56 C61 C60 -12(10) . . . . ?
C15 C56 C61 C60 -165(5) . . . . ?
C59 C60 C61 C56 1(10) . . . . ?
C59 C58 C62 C63 155(6) . . . . ?
C57 C58 C62 C63 -27(7) . . . . ?
C59 C58 C62 C63 -105(7) . . . 2_755 ?
C57 C58 C62 C63 73(6) . . . 2_755 ?
C58 C62 C63 C64 -120(6) . . . . ?
C63 C62 C63 C64 129(5) 2_755 . . . ?
C58 C62 C63 C62 111(5) . . . 2_755 ?
C63 C62 C63 C62 0.000(1) 2_755 . . 2_755 ?
C62 C63 C64 C65 -33(7) . . . . ?
C62 C63 C64 C65 80(6) 2_755 . . . ?
C62 C63 C64 C67 150(5) . . . . ?
C62 C63 C64 C67 -97(7) 2_755 . . . ?
C63 C64 C65 C66 -174(5) . . . . ?
C67 C64 C65 C66 3(7) . . . . ?
C64 C65 C66 N2" 10(8) . . . . ?
C63 C64 C67 C68 162(6) . . . . ?
C65 C64 C67 C68 -15(8) . . . . ?
C64 C67 C68 N2" 12(9) . . . . ?
C67 C68 N2" C66 2(7) . . . . ?
C65 C66 N2" C68 -14(8) . . . . ?
Zn1 O4 C5 O5 5.2(16) . . . . ?
Zn1 O4 C5 C6 -174.5(9) . . . . ?
O5 C5 C6 C8 -170.2(11) . . . . ?
O4 C5 C6 C8 9.5(16) . . . . ?
O5 C5 C6 C7 8.9(17) . . . . ?
O4 C5 C6 C7 -171.3(11) . . . . ?
C8 C6 C7 C8 0(2) . . . 2_676 ?
C5 C6 C7 C8 -178.8(12) . . . 2_676 ?
C8 C6 C7 O6 -178.7(12) . . . . ?
C5 C6 C7 O6 2(2) . . . . ?
C7 C6 C8 C7 -0.3(18) . . . 2_676 ?
C5 C6 C8 C7 178.9(11) . . . 2_676 ?
N2' Zn1' O5' C5' 132(3) 1_566 . . . ?
O1 Zn1' O5' C5' -108(2) . . . . ?
N1 Zn1' O5' C5' 13(3) . . . . ?
Zn1' O5' C5' O4' -5(4) . . . . ?
Zn1' O5' C5' C6' -179.5(17) . . . . ?
O5' C5' C6' C8' 173(2) . . . . ?
O4' C5' C6' C8' -1(4) . . . . ?
O5' C5' C6' C7' -12(4) . . . . ?
O4' C5' C6' C7' 174(2) . . . . ?
C8' C6' C7' C8' -5(5) . . . 2_676 ?
C5' C6' C7' C8' 179(3) . . . 2_676 ?
C7' C6' C8' C7' 4(4) . . . 2_676 ?
C5' C6' C8' C7' -180(2) . . . 2_676 ?
C7' C6' C8' O6' -178(2) . . . . ?
C5' C6' C8' O6' -3(4) . . . . ?

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
O3 H3A O2 0.84 1.87 2.613(8) 147.2 .
C9 H9A O2 0.95 2.77 3.373(9) 122.2 .
C13 H13A O3 0.95 2.31 3.040(10) 132.8 1_655
C13 H13A N2' 0.95 2.90 3.48(5) 120.9 1_566
C28 H28A O1 0.95 2.38 3.008(13) 123.0 1_544
O6 H6A O5 0.84 1.96 2.632(14) 136.5 .
O6' H6'A O4' 0.84 1.71 2.50(3) 156.5 .

_refine_diff_density_max         2.305
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.173



