# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2258569'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-06-05 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         'Zn2 C29 H20 N2 O7 4.50(H2 O)'
_chemical_formula_sum            'C29 H29 N2 O11.50 Zn2'
_chemical_formula_weight         720.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3469(4)
_cell_length_b                   9.9760(4)
_cell_length_c                   17.9902(8)
_cell_angle_alpha                79.7430(10)
_cell_angle_beta                 86.7290(10)
_cell_angle_gamma                67.2950(10)
_cell_volume                     1522.64(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    189(2)
_cell_measurement_reflns_used    6460
_cell_measurement_theta_min      2.3432
_cell_measurement_theta_max      28.2850

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.640
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      189(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13358
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         28.436
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6954
_reflns_number_gt                5982
_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)+(0.0856P)²+1.3252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6954
_refine_ls_number_parameters     765
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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 0.90313(3) 0.41119(3) 0.53511(2) 0.02173(9) Uani 1 1 d . . . . .
Zn2 Zn 0.80378(3) 0.59278(3) 0.35743(2) 0.02318(9) Uani 1 1 d . . . . .
O1 O 0.6820(2) 0.5433(2) 0.50408(12) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.6425(2) 0.7327(2) 0.41106(12) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.2006(3) 1.2102(2) 0.43482(12) 0.0370(5) Uani 1 1 d . . . . .
O4 O 0.0429(2) 1.2060(2) 0.53153(12) 0.0338(5) Uani 1 1 d . . . . .
O5 O 0.0885(4) 0.7596(3) 0.6998(2) 0.0823(11) Uani 1 1 d . . . . .
O6 O 0.2602(2) 0.5447(2) 0.67928(12) 0.0328(5) Uani 1 1 d . . . . .
O7 O 1.0194(2) 0.51572(19) 0.57353(10) 0.0227(4) Uani 1 1 d D . . . .
H7 H 0.953(3) 0.595(2) 0.5836(17) 0.034 Uiso 1 1 d D U . . .
C1 C 0.4621(3) 0.7583(3) 0.51033(15) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.4038(3) 0.6857(3) 0.56895(16) 0.0257(6) Uani 1 1 d . . . . .
H2A H 0.4581 0.5833 0.5862 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2669(3) 0.7615(3) 0.60263(16) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.1902(3) 0.9110(3) 0.57765(17) 0.0268(6) Uani 1 1 d . . . . .
H4A H 0.0969 0.9638 0.6013 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2475(3) 0.9846(3) 0.51871(16) 0.0255(5) Uani 1 1 d . . . . .
C6 C 0.3840(3) 0.9079(3) 0.48493(16) 0.0251(5) Uani 1 1 d . . . . .
H6A H 0.4243 0.9574 0.4444 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6082(3) 0.6721(3) 0.47301(16) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.1977(4) 0.6839(3) 0.6653(2) 0.0360(7) Uani 1 1 d . . . . .
C9 C 0.1583(3) 1.1464(3) 0.49185(17) 0.0274(6) Uani 1 1 d . . . . .
N1 N 0.7975(6) 0.3431(5) 0.6324(3) 0.0254(7) Uani 0.690(3) 1 d D U P A 1
C10 C 0.7751(6) 0.2176(5) 0.6382(3) 0.0314(9) Uani 0.690(3) 1 d D U P A 1
H10A H 0.8218 0.1548 0.6022 0.038 Uiso 0.690(3) 1 calc R U P A 1
C11 C 0.6870(6) 0.1752(6) 0.6943(3) 0.0370(9) Uani 0.690(3) 1 d D U P A 1
H11A H 0.6733 0.0851 0.6962 0.044 Uiso 0.690(3) 1 calc R U P A 1
C12 C 0.6187(5) 0.2634(6) 0.7477(3) 0.0335(9) Uani 0.690(3) 1 d D U P A 1
C13 C 0.6459(6) 0.3923(6) 0.7422(3) 0.0406(10) Uani 0.690(3) 1 d D U P A 1
H13A H 0.6037 0.4555 0.7785 0.049 Uiso 0.690(3) 1 calc R U P A 1
C14 C 0.7339(7) 0.4282(6) 0.6843(3) 0.0355(10) Uani 0.690(3) 1 d D U P A 1
H14A H 0.7501 0.5174 0.6812 0.043 Uiso 0.690(3) 1 calc R U P A 1
C15 C 0.5265(6) 0.2254(6) 0.8099(3) 0.0442(10) Uani 0.690(3) 1 d D U P A 1
H15A H 0.4840 0.2924 0.8443 0.053 Uiso 0.690(3) 1 calc R U P A 1
C16 C 0.4986(6) 0.1025(6) 0.8212(3) 0.0470(10) Uani 0.690(3) 1 d D U P A 1
H16A H 0.5396 0.0386 0.7852 0.056 Uiso 0.690(3) 1 calc R U P A 1
C17 C 0.4112(6) 0.0556(8) 0.8832(3) 0.0575(12) Uani 0.690(3) 1 d D U P A 1
C18 C 0.3910(8) -0.0719(9) 0.8840(4) 0.0728(13) Uani 0.690(3) 1 d D U P A 1
H18A H 0.4361 -0.1280 0.8451 0.087 Uiso 0.690(3) 1 calc R U P A 1
C19 C 0.3093(8) -0.1218(9) 0.9377(4) 0.0701(12) Uani 0.690(3) 1 d D U P A 1
H19A H 0.2955 -0.2101 0.9347 0.084 Uiso 0.690(3) 1 calc R U P A 1
C20 C 0.2448(7) -0.0489(8) 0.9972(4) 0.0629(12) Uani 0.690(3) 1 d D U P A 1
C21 C 0.2662(7) 0.0791(8) 0.9997(4) 0.0652(13) Uani 0.690(3) 1 d D U P A 1
H21A H 0.2252 0.1321 1.0401 0.078 Uiso 0.690(3) 1 calc R U P A 1
C22 C 0.3483(7) 0.1305(8) 0.9424(4) 0.0627(12) Uani 0.690(3) 1 d D U P A 1
H22A H 0.3615 0.2198 0.9440 0.075 Uiso 0.690(3) 1 calc R U P A 1
C23 C 0.1585(6) -0.1073(7) 1.0540(3) 0.0510(10) Uani 0.690(3) 1 d D U P A 1
H23A H 0.1529 -0.1972 1.0467 0.061 Uiso 0.690(3) 1 calc R U P A 1
C24 C 0.0849(6) -0.0549(6) 1.1152(3) 0.0455(9) Uani 0.690(3) 1 d D U P A 1
H24A H 0.0851 0.0360 1.1243 0.055 Uiso 0.690(3) 1 calc R U P A 1
C25 C 0.0047(6) -0.1292(5) 1.1688(3) 0.0315(9) Uani 0.690(3) 1 d D U P A 1
C26 C -0.0004(7) -0.2619(6) 1.1587(3) 0.0386(10) Uani 0.690(3) 1 d D U P A 1
H26A H 0.0488 -0.3056 1.1165 0.046 Uiso 0.690(3) 1 calc R U P A 1
C27 C -0.0763(7) -0.3304(5) 1.2096(3) 0.0324(8) Uani 0.690(3) 1 d D U P A 1
H27A H -0.0817 -0.4192 1.2003 0.039 Uiso 0.690(3) 1 calc R U P A 1
C28 C -0.0724(7) -0.0712(5) 1.2314(3) 0.0339(8) Uani 0.690(3) 1 d D U P A 1
H28A H -0.0759 0.0211 1.2402 0.041 Uiso 0.690(3) 1 calc R U P A 1
C29 C -0.1434(6) -0.1479(5) 1.2804(3) 0.0285(8) Uani 0.690(3) 1 d D U P A 1
H29A H -0.1955 -0.1064 1.3227 0.034 Uiso 0.690(3) 1 calc R U P A 1
N2 N -0.1426(6) -0.2776(5) 1.2712(3) 0.0236(6) Uani 0.690(3) 1 d D U P A 1
N1' N 0.8091(14) 0.3176(11) 0.6271(7) 0.0254(9) Uani 0.310(3) 1 d D U P A 2
C10' C 0.7983(14) 0.1893(12) 0.6258(7) 0.0309(10) Uani 0.310(3) 1 d D U P A 2
H10B H 0.8475 0.1365 0.5863 0.037 Uiso 0.310(3) 1 calc R U P A 2
C11' C 0.7187(13) 0.1297(12) 0.6793(6) 0.0369(10) Uani 0.310(3) 1 d D U P A 2
H11B H 0.7182 0.0353 0.6774 0.044 Uiso 0.310(3) 1 calc R U P A 2
C12' C 0.6403(12) 0.2047(12) 0.7354(6) 0.0330(10) Uani 0.310(3) 1 d D U P A 2
C13' C 0.6466(15) 0.3408(13) 0.7349(7) 0.0405(12) Uani 0.310(3) 1 d D U P A 2
H13B H 0.5931 0.3982 0.7721 0.049 Uiso 0.310(3) 1 calc R U P A 2
C14' C 0.7312(17) 0.3939(13) 0.6800(7) 0.0354(11) Uani 0.310(3) 1 d D U P A 2
H14B H 0.7335 0.4882 0.6803 0.042 Uiso 0.310(3) 1 calc R U P A 2
C15' C 0.5532(12) 0.1416(14) 0.7904(6) 0.0433(11) Uani 0.310(3) 1 d D U P A 2
H15B H 0.5467 0.0535 0.7808 0.052 Uiso 0.310(3) 1 calc R U P A 2
C16' C 0.4829(12) 0.1884(14) 0.8511(6) 0.0456(11) Uani 0.310(3) 1 d D U P A 2
H16B H 0.4895 0.2756 0.8621 0.055 Uiso 0.310(3) 1 calc R U P A 2
C17' C 0.3959(13) 0.1217(15) 0.9034(7) 0.0561(13) Uani 0.310(3) 1 d D U P A 2
C18' C 0.3756(17) -0.0034(16) 0.8981(9) 0.0720(13) Uani 0.310(3) 1 d D U P A 2
H18B H 0.4183 -0.0527 0.8567 0.086 Uiso 0.310(3) 1 calc R U P A 2
C19' C 0.2934(17) -0.0607(18) 0.9522(8) 0.0694(13) Uani 0.310(3) 1 d D U P A 2
H19B H 0.2768 -0.1467 0.9471 0.083 Uiso 0.310(3) 1 calc R U P A 2
C20' C 0.2366(16) 0.0077(15) 1.0128(7) 0.0624(13) Uani 0.310(3) 1 d D U P A 2
C21' C 0.2559(16) 0.1348(16) 1.0192(8) 0.0647(13) Uani 0.310(3) 1 d D U P A 2
H21B H 0.2136 0.1840 1.0608 0.078 Uiso 0.310(3) 1 calc R U P A 2
C22' C 0.3370(16) 0.1896(15) 0.9650(8) 0.0614(13) Uani 0.310(3) 1 d D U P A 2
H22B H 0.3529 0.2762 0.9699 0.074 Uiso 0.310(3) 1 calc R U P A 2
C23' C 0.1528(4) -0.0204(3) 1.0791(6) 0.0533(11) Uani 0.310(3) 1 d D U P A 2
H23B H 0.1421 0.0373 1.1173 0.064 Uiso 0.310(3) 1 calc R U P A 2
C24' C 0.0884(4) -0.1212(3) 1.0919(6) 0.0474(11) Uani 0.310(3) 1 d D U P A 2
H24B H 0.0970 -0.1720 1.0508 0.057 Uiso 0.310(3) 1 calc R U P A 2
C25' C 0.0091(14) -0.1667(12) 1.1555(6) 0.0312(11) Uani 0.310(3) 1 d D U P A 2
C26' C -0.0045(17) -0.2989(13) 1.1539(7) 0.0385(12) Uani 0.310(3) 1 d D U P A 2
H26B H 0.0277 -0.3452 1.1107 0.046 Uiso 0.310(3) 1 calc R U P A 2
C27' C -0.0642(17) -0.3635(12) 1.2144(7) 0.0322(9) Uani 0.310(3) 1 d D U P A 2
H27B H -0.0638 -0.4589 1.2145 0.039 Uiso 0.310(3) 1 calc R U P A 2
C28' C -0.0483(15) -0.0984(12) 1.2163(6) 0.0335(10) Uani 0.310(3) 1 d D U P A 2
H28B H -0.0445 -0.0055 1.2186 0.040 Uiso 0.310(3) 1 calc R U P A 2
C29' C -0.1120(14) -0.1673(12) 1.2741(7) 0.0287(9) Uani 0.310(3) 1 d D U P A 2
H29B H -0.1499 -0.1205 1.3167 0.034 Uiso 0.310(3) 1 calc R U P A 2
N2' N -0.1231(14) -0.2960(11) 1.2732(7) 0.0234(8) Uani 0.310(3) 1 d D U P A 2
O1W O 0.4099(6) 1.1709(6) 0.3168(3) 0.0746(13) Uani 0.7 1 d D . P B 1
H1C H 0.325(2) 1.168(4) 0.303(2) 0.112 Uiso 0.7 1 d D U P C 1
H1D H 0.456(3) 1.192(5) 0.2764(12) 0.112 Uiso 0.7 1 d D U P D 1
O2W O 0.1470(12) 1.2821(11) 0.2052(5) 0.064(3) Uiso 0.3 1 d D . P E 1
H2C H 0.145(10) 1.300(3) 0.2495(10) 0.096 Uiso 0.3 1 d D U P F 1
H2D H 0.159(7) 1.1932(19) 0.2069(19) 0.096 Uiso 0.3 1 d D U P G 1
O3W O -0.0976(15) 1.4928(16) 0.0070(8) 0.080(4) Uiso 0.25 1 d D . P H 1
H3C H -0.021(2) 1.459(7) 0.0375(18) 0.120 Uiso 0.25 1 d D U P I 1
H3D H -0.171(2) 1.470(4) 0.028(3) 0.120 Uiso 0.25 1 d D U P J 1
O4W O -0.3373(16) 1.4211(16) 0.1683(10) 0.094(5) Uiso 0.25 1 d D . P K 1
H4C H -0.247(2) 1.395(4) 0.149(3) 0.141 Uiso 0.25 1 d D U P L 1
H4D H -0.366(3) 1.349(2) 0.174(6) 0.141 Uiso 0.25 1 d D U P M 1
O5W O -0.3682(17) 1.494(2) -0.0102(9) 0.076(5) Uiso 0.2 1 d D . P N 1
H5C H -0.463(2) 1.53(2) -0.0247(18) 0.113 Uiso 0.2 1 d D U P O 1
H5D H -0.364(5) 1.466(15) 0.0374(12) 0.113 Uiso 0.2 1 d D U P P 1
O6W O -0.006(2) 1.344(3) 0.1236(13) 0.105(9) Uiso 0.15 1 d D . P Q 1
H6C H 0.075(2) 1.307(10) 0.152(2) 0.157 Uiso 0.15 1 d D U P R 1
H6D H -0.080(2) 1.328(6) 0.148(3) 0.157 Uiso 0.15 1 d D U P S 1
O7W O 0.2177(16) 1.2165(14) 0.2825(8) 0.097(4) Uiso 0.3 1 d D . P T 2
H7C H 0.228(11) 1.150(2) 0.257(2) 0.146 Uiso 0.3 1 d D U P U 2
H7D H 0.161(9) 1.299(2) 0.257(3) 0.146 Uiso 0.3 1 d D U P V 2
O8W O -0.4809(16) 1.5865(16) -0.0886(8) 0.085(4) Uiso 0.25 1 d D . P W 2
H8C H -0.418(3) 1.542(9) -0.0517(15) 0.128 Uiso 0.25 1 d D U P X 2
H8D H -0.563(2) 1.569(4) -0.079(3) 0.128 Uiso 0.25 1 d D U P Y 2
O9W O 0.0414(19) 1.2727(16) 0.1729(13) 0.107(7) Uiso 0.2 1 d D . P Z 2
H9C H 0.129(2) 1.266(3) 0.188(3) 0.160 Uiso 0.2 1 d D U P A 2
H9D H 0.046(3) 1.186(2) 0.171(4) 0.160 Uiso 0.2 1 d D U P B 2
O10W O -0.140(2) 1.407(2) 0.0972(10) 0.102(7) Uiso 0.2 1 d D . P C 2
H10C H -0.216(3) 1.406(9) 0.1253(15) 0.153 Uiso 0.2 1 d D U P D 2
H10D H -0.174(5) 1.445(10) 0.0524(11) 0.153 Uiso 0.2 1 d D U P E 2
O11W O -0.3019(19) 1.535(2) -0.0306(11) 0.103(7) Uiso 0.2 1 d D . P F 2
H11C H -0.337(3) 1.485(4) 0.004(2) 0.154 Uiso 0.2 1 d D U P G 2
H11D H -0.208(2) 1.515(5) -0.020(3) 0.154 Uiso 0.2 1 d D U P H 2
O12W O 0.0000 1.5000 0.0000 0.104(7) Uiso 0.3 2 d DS . P I 2
H12C H -0.081(3) 1.529(9) -0.0275(15) 0.156 Uiso 0.15 1 d D U P J 2
H12D H -0.014(6) 1.452(5) 0.0417(13) 0.156 Uiso 0.15 1 d D U P K 2
O13W O -0.171(2) 1.648(3) -0.1154(12) 0.076(9) Uiso 0.1 1 d D . P L 2
H13C H -0.250(2) 1.627(3) -0.120(3) 0.114 Uiso 0.1 1 d D U P M 2
H13D H -0.149(3) 1.684(4) -0.1588(15) 0.114 Uiso 0.1 1 d D U P N 2
O14W O -0.387(2) 1.371(3) 0.1444(12) 0.089(8) Uiso 0.15 1 d D . P O 2
H14C H -0.367(3) 1.418(4) 0.1035(17) 0.134 Uiso 0.15 1 d D U P P 2
H14D H -0.481(2) 1.380(5) 0.143(3) 0.134 Uiso 0.15 1 d D U P Q 2
O15W O -0.2658(17) 1.3941(16) 0.1202(8) 0.068(4) Uiso 0.2 1 d D . P R 3
H15C H -0.279(5) 1.447(3) 0.1539(13) 0.102 Uiso 0.2 1 d D U P S 3
H15D H -0.343(3) 1.434(6) 0.0899(14) 0.102 Uiso 0.2 1 d D U P T 3
O16W O -0.447(2) 1.459(2) 0.0347(10) 0.104(7) Uiso 0.2 1 d D . P U 3
H16C H -0.443(6) 1.508(6) -0.0088(12) 0.156 Uiso 0.2 1 d D U P V 3
H16D H -0.373(3) 1.455(7) 0.0617(14) 0.156 Uiso 0.2 1 d D U P W 3
O17W O 0.293(2) 1.343(2) 0.1723(11) 0.093(8) Uiso 0.15 1 d D . P X 3
H17C H 0.294(5) 1.388(4) 0.1277(14) 0.140 Uiso 0.15 1 d D U P Y 3
H17D H 0.236(3) 1.294(2) 0.173(3) 0.140 Uiso 0.15 1 d D U P Z 3
O18W O -0.0773(18) 1.431(2) 0.0516(10) 0.082(5) Uiso 0.2 1 d D . P A 3
H18C H -0.165(3) 1.467(10) 0.0296(17) 0.123 Uiso 0.2 1 d D U P B 3
H18D H -0.085(6) 1.381(5) 0.0943(14) 0.123 Uiso 0.2 1 d D U P C 3
O19W O -0.1899(18) 1.564(2) -0.0472(11) 0.104(7) Uiso 0.2 1 d D . P D 4
H19C H -0.097(2) 1.561(4) -0.050(3) 0.156 Uiso 0.2 1 d D U P E 4
H19D H -0.198(4) 1.506(4) -0.0079(17) 0.156 Uiso 0.2 1 d D U P F 4
O20W O -0.221(2) 1.433(3) 0.0569(10) 0.082(7) Uiso 0.15 1 d D . P G 4
H20C H -0.298(4) 1.457(15) 0.0269(13) 0.122 Uiso 0.15 1 d D U P H 4
H20D H -0.251(6) 1.411(13) 0.1016(11) 0.122 Uiso 0.15 1 d D U P I 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9683(19) 1_645 ?
Zn1 O7 1.991(2) . ?
Zn1 O1 2.0216(19) . ?
Zn1 N1' 2.073(11) . ?
Zn1 N1 2.097(5) . ?
Zn1 O7 2.1482(18) 2_766 ?
Zn1 Zn1 3.0715(6) 2_766 ?
Zn2 O6 1.917(2) 2_666 ?
Zn2 O7 1.9545(18) 2_766 ?
Zn2 O2 1.9601(19) . ?
Zn2 N2' 1.965(12) 1_664 ?
Zn2 N2 2.006(5) 1_664 ?
O1 C7 1.242(3) . ?
O2 C7 1.257(3) . ?
O3 C9 1.236(4) . ?
O4 C9 1.263(3) . ?
O4 Zn1 1.9683(19) 1_465 ?
O5 C8 1.224(4) . ?
O6 C8 1.265(4) . ?
O6 Zn2 1.917(2) 2_666 ?
O7 Zn2 1.9546(18) 2_766 ?
O7 Zn1 2.1482(18) 2_766 ?
O7 H7 0.842(10) . ?
C1 C2 1.378(4) . ?
C1 C6 1.386(4) . ?
C1 C7 1.500(4) . ?
C2 C3 1.380(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(4) . ?
C3 C8 1.510(4) . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(4) . ?
C5 C9 1.504(4) . ?
C6 H6A 0.9500 . ?
N1 C10 1.333(6) . ?
N1 C14 1.333(6) . ?
C10 C11 1.378(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(7) . ?
C12 C15 1.459(6) . ?
C13 C14 1.373(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.328(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.462(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.354(10) . ?
C17 C22 1.382(10) . ?
C18 C19 1.343(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.379(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.375(10) . ?
C20 C23 1.445(6) . ?
C21 C22 1.393(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.342(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.461(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(6) . ?
C25 C28 1.394(7) . ?
C26 C27 1.373(6) . ?
C26 H26A 0.9500 . ?
C27 N2 1.330(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28A 0.9500 . ?
C29 N2 1.331(6) . ?
C29 H29A 0.9500 . ?
N2 Zn2 2.006(5) 1_446 ?
N1' C10' 1.326(12) . ?
N1' C14' 1.330(12) . ?
C10' C11' 1.374(12) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.370(13) . ?
C11' H11B 0.9500 . ?
C12' C13' 1.381(13) . ?
C12' C15' 1.456(11) . ?
C13' C14' 1.389(13) . ?
C13' H13B 0.9500 . ?
C14' H14B 0.9500 . ?
C15' C16' 1.305(13) . ?
C15' H15B 0.9500 . ?
C16' C17' 1.449(12) . ?
C16' H16B 0.9500 . ?
C17' C18' 1.353(17) . ?
C17' C22' 1.378(16) . ?
C18' C19' 1.385(14) . ?
C18' H18B 0.9500 . ?
C19' C20' 1.362(16) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.373(16) . ?
C20' C23' 1.435(12) . ?
C21' C22' 1.368(13) . ?
C21' H21B 0.9500 . ?
C22' H22B 0.9500 . ?
C23' C24' 1.3391(10) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.430(11) . ?
C24' H24B 0.9500 . ?
C25' C28' 1.364(13) . ?
C25' C26' 1.378(13) . ?
C26' C27' 1.367(13) . ?
C26' H26B 0.9500 . ?
C27' N2' 1.334(12) . ?
C27' H27B 0.9500 . ?
C28' C29' 1.378(12) . ?
C28' H28B 0.9500 . ?
C29' N2' 1.330(12) . ?
C29' H29B 0.9500 . ?
N2' Zn2 1.965(12) 1_446 ?
O1W H1C 0.857(10) . ?
O1W H1D 0.862(10) . ?
O2W H2C 0.846(10) . ?
O2W H2D 0.845(10) . ?
O2W H6C 1.14(3) . ?
O3W H3C 0.851(10) . ?
O3W H3D 0.849(10) . ?
O4W H4C 0.850(10) . ?
O4W H4D 0.849(10) . ?
O5W H5C 0.850(10) . ?
O5W H5D 0.850(10) . ?
O6W H6C 0.850(10) . ?
O6W H6D 0.850(10) . ?
O7W H7C 0.850(10) . ?
O7W H7D 0.852(10) . ?
O8W O14W 1.52(2) 2_485 ?
O8W H8C 0.850(10) . ?
O8W H8D 0.851(10) . ?
O9W H9C 0.851(10) . ?
O9W H9D 0.851(10) . ?
O10W H10C 0.851(10) . ?
O10W H10D 0.850(10) . ?
O11W H8C 1.14(4) . ?
O11W H11C 0.851(10) . ?
O11W H11D 0.850(10) . ?
O12W H12C 0.849(10) . ?
O12W H12D 0.849(10) . ?
O13W H13C 0.851(10) . ?
O13W H13D 0.851(10) . ?
O14W O8W 1.52(2) 2_485 ?
O14W H14C 0.851(10) . ?
O14W H14D 0.850(10) . ?
O15W H15C 0.850(10) . ?
O15W H15D 0.850(10) . ?
O15W H16D 1.38(3) . ?
O16W O16W 1.53(3) 2_485 ?
O16W H15D 1.35(3) . ?
O16W H16C 0.850(10) . ?
O16W H16D 0.850(10) . ?
O17W H17C 0.850(10) . ?
O17W H17D 0.849(10) . ?
O18W H18C 0.850(10) . ?
O18W H18D 0.850(10) . ?
O19W H19C 0.850(10) . ?
O19W H19D 0.850(10) . ?
O20W H19D 1.32(3) . ?
O20W H20C 0.851(10) . ?
O20W H20D 0.851(10) . ?

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 O7 109.52(9) 1_645 . ?
O4 Zn1 O1 136.98(9) 1_645 . ?
O7 Zn1 O1 113.34(8) . . ?
O4 Zn1 N1' 84.2(3) 1_645 . ?
O7 Zn1 N1' 107.9(4) . . ?
O1 Zn1 N1' 86.2(3) . . ?
O4 Zn1 N1 90.98(12) 1_645 . ?
O7 Zn1 N1 103.05(16) . . ?
O1 Zn1 N1 83.08(15) . . ?
O4 Zn1 O7 90.94(8) 1_645 2_766 ?
O7 Zn1 O7 84.26(8) . 2_766 ?
O1 Zn1 O7 89.76(7) . 2_766 ?
N1' Zn1 O7 167.8(4) . 2_766 ?
N1 Zn1 O7 171.32(17) . 2_766 ?
O4 Zn1 Zn1 103.18(6) 1_645 2_766 ?
O7 Zn1 Zn1 44.10(5) . 2_766 ?
O1 Zn1 Zn1 104.71(6) . 2_766 ?
N1' Zn1 Zn1 152.0(4) . 2_766 ?
N1 Zn1 Zn1 146.91(15) . 2_766 ?
O7 Zn1 Zn1 40.16(5) 2_766 2_766 ?
O6 Zn2 O7 109.16(8) 2_666 2_766 ?
O6 Zn2 O2 114.36(9) 2_666 . ?
O7 Zn2 O2 107.89(8) 2_766 . ?
O6 Zn2 N2' 109.9(4) 2_666 1_664 ?
O7 Zn2 N2' 106.4(4) 2_766 1_664 ?
O2 Zn2 N2' 108.8(3) . 1_664 ?
O6 Zn2 N2 110.57(18) 2_666 1_664 ?
O7 Zn2 N2 111.05(16) 2_766 1_664 ?
O2 Zn2 N2 103.71(14) . 1_664 ?
C7 O1 Zn1 138.62(19) . . ?
C7 O2 Zn2 112.78(17) . . ?
C9 O4 Zn1 134.08(19) . 1_465 ?
C8 O6 Zn2 127.4(2) . 2_666 ?
Zn2 O7 Zn1 120.53(9) 2_766 . ?
Zn2 O7 Zn1 110.24(8) 2_766 2_766 ?
Zn1 O7 Zn1 95.74(8) . 2_766 ?
Zn2 O7 H7 118(2) 2_766 . ?
Zn1 O7 H7 106(2) . . ?
Zn1 O7 H7 101(2) 2_766 . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 C7 119.0(2) . . ?
C6 C1 C7 120.7(2) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 C8 121.3(2) . . ?
C4 C3 C8 119.4(2) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 C9 121.3(3) . . ?
C4 C5 C9 119.3(2) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
O1 C7 O2 125.0(2) . . ?
O1 C7 C1 117.2(2) . . ?
O2 C7 C1 117.7(2) . . ?
O5 C8 O6 124.8(3) . . ?
O5 C8 C3 118.1(3) . . ?
O6 C8 C3 117.1(3) . . ?
O3 C9 O4 125.4(3) . . ?
O3 C9 C5 119.7(2) . . ?
O4 C9 C5 114.9(2) . . ?
C10 N1 C14 117.9(5) . . ?
C10 N1 Zn1 118.7(4) . . ?
C14 N1 Zn1 122.9(4) . . ?
N1 C10 C11 122.6(5) . . ?
N1 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C15 123.6(5) . . ?
C13 C12 C15 119.5(5) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
N1 C14 C13 122.7(5) . . ?
N1 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C16 C15 C12 123.8(5) . . ?
C16 C15 H15A 118.1 . . ?
C12 C15 H15A 118.1 . . ?
C15 C16 C17 126.7(6) . . ?
C15 C16 H16A 116.6 . . ?
C17 C16 H16A 116.6 . . ?
C18 C17 C22 116.8(5) . . ?
C18 C17 C16 118.1(6) . . ?
C22 C17 C16 125.1(7) . . ?
C19 C18 C17 122.2(8) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C20 122.2(8) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 117.4(6) . . ?
C21 C20 C23 122.4(7) . . ?
C19 C20 C23 120.2(7) . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C17 C22 C21 121.9(7) . . ?
C17 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C24 C23 C20 130.4(6) . . ?
C24 C23 H23A 114.8 . . ?
C20 C23 H23A 114.8 . . ?
C23 C24 C25 123.9(5) . . ?
C23 C24 H24A 118.0 . . ?
C25 C24 H24A 118.0 . . ?
C26 C25 C28 116.4(4) . . ?
C26 C25 C24 120.9(5) . . ?
C28 C25 C24 122.6(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
N2 C27 C26 122.8(5) . . ?
N2 C27 H27A 118.6 . . ?
C26 C27 H27A 118.6 . . ?
C29 C28 C25 119.8(5) . . ?
C29 C28 H28A 120.1 . . ?
C25 C28 H28A 120.1 . . ?
N2 C29 C28 123.0(5) . . ?
N2 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C27 N2 C29 117.7(5) . . ?
C27 N2 Zn2 120.7(4) . 1_446 ?
C29 N2 Zn2 120.3(4) . 1_446 ?
C10' N1' C14' 117.6(11) . . ?
C10' N1' Zn1 119.1(8) . . ?
C14' N1' Zn1 121.9(8) . . ?
N1' C10' C11' 122.6(11) . . ?
N1' C10' H10B 118.7 . . ?
C11' C10' H10B 118.7 . . ?
C12' C11' C10' 120.8(10) . . ?
C12' C11' H11B 119.6 . . ?
C10' C11' H11B 119.6 . . ?
C11' C12' C13' 116.5(9) . . ?
C11' C12' C15' 120.1(10) . . ?
C13' C12' C15' 123.4(10) . . ?
C12' C13' C14' 120.0(10) . . ?
C12' C13' H13B 120.0 . . ?
C14' C13' H13B 120.0 . . ?
N1' C14' C13' 122.4(11) . . ?
N1' C14' H14B 118.8 . . ?
C13' C14' H14B 118.8 . . ?
C16' C15' C12' 129.4(12) . . ?
C16' C15' H15B 115.3 . . ?
C12' C15' H15B 115.3 . . ?
C15' C16' C17' 127.0(12) . . ?
C15' C16' H16B 116.5 . . ?
C17' C16' H16B 116.5 . . ?
C18' C17' C22' 118.8(11) . . ?
C18' C17' C16' 125.3(12) . . ?
C22' C17' C16' 115.9(12) . . ?
C17' C18' C19' 121.0(14) . . ?
C17' C18' H18B 119.5 . . ?
C19' C18' H18B 119.5 . . ?
C20' C19' C18' 119.3(14) . . ?
C20' C19' H19B 120.3 . . ?
C18' C19' H19B 120.3 . . ?
C19' C20' C21' 120.6(11) . . ?
C19' C20' C23' 135.0(12) . . ?
C21' C20' C23' 104.5(10) . . ?
C22' C21' C20' 119.1(13) . . ?
C22' C21' H21B 120.5 . . ?
C20' C21' H21B 120.5 . . ?
C21' C22' C17' 121.2(13) . . ?
C21' C22' H22B 119.4 . . ?
C17' C22' H22B 119.4 . . ?
C24' C23' C20' 125.6(10) . . ?
C24' C23' H23B 117.2 . . ?
C20' C23' H23B 117.2 . . ?
C23' C24' C25' 132.1(10) . . ?
C23' C24' H24B 113.9 . . ?
C25' C24' H24B 113.9 . . ?
C28' C25' C26' 118.2(10) . . ?
C28' C25' C24' 128.3(10) . . ?
C26' C25' C24' 113.5(9) . . ?
C27' C26' C25' 120.2(11) . . ?
C27' C26' H26B 119.9 . . ?
C25' C26' H26B 119.9 . . ?
N2' C27' C26' 121.6(11) . . ?
N2' C27' H27B 119.2 . . ?
C26' C27' H27B 119.2 . . ?
C25' C28' C29' 118.5(11) . . ?
C25' C28' H28B 120.8 . . ?
C29' C28' H28B 120.8 . . ?
N2' C29' C28' 123.5(11) . . ?
N2' C29' H29B 118.3 . . ?
C28' C29' H29B 118.3 . . ?
C29' N2' C27' 117.8(11) . . ?
C29' N2' Zn2 125.2(9) . 1_446 ?
C27' N2' Zn2 116.6(9) . 1_446 ?
H1C O1W H1D 106.9(17) . . ?
H2C O2W H2D 109.8(17) . . ?
H2C O2W H6C 144(6) . . ?
H2D O2W H6C 86(5) . . ?
H3C O3W H3D 108.6(18) . . ?
H4C O4W H4D 108.7(18) . . ?
H5C O5W H5D 108.6(18) . . ?
H6C O6W H6D 108.6(18) . . ?
H7C O7W H7D 108.4(18) . . ?
O14W O8W H8C 162(5) 2_485 . ?
O14W O8W H8D 55(4) 2_485 . ?
H8C O8W H8D 108.5(18) . . ?
H9C O9W H9D 108.3(16) . . ?
H10C O10W H10D 108.6(18) . . ?
H8C O11W H11C 72(4) . . ?
H8C O11W H11D 168(6) . . ?
H11C O11W H11D 108.5(18) . . ?
H12C O12W H12D 108.8(18) . . ?
H13C O13W H13D 108.3(18) . . ?
O8W O14W H14C 71(3) 2_485 . ?
O8W O14W H14D 39(3) 2_485 . ?
H14C O14W H14D 108.5(18) . . ?
H15C O15W H15D 108.6(17) . . ?
H15C O15W H16D 115(3) . . ?
H15D O15W H16D 9(3) . . ?
O16W O16W H15D 158(3) 2_485 . ?
O16W O16W H16C 41(4) 2_485 . ?
H15D O16W H16C 122(4) . . ?
O16W O16W H16D 146(4) 2_485 . ?
H15D O16W H16D 13(4) . . ?
H16C O16W H16D 108.6(18) . . ?
H17C O17W H17D 108.7(18) . . ?
H18C O18W H18D 108.6(18) . . ?
H19C O19W H19D 108.5(17) . . ?
H19D O20W H20C 70(6) . . ?
H19D O20W H20D 163(9) . . ?
H20C O20W H20D 108.2(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(4) . . . . ?
C7 C1 C2 C3 -177.9(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C8 178.1(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C8 C3 C4 C5 -177.8(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 C9 178.3(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C9 C5 C6 C1 -179.0(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C7 C1 C6 C5 178.3(3) . . . . ?
Zn1 O1 C7 O2 51.5(5) . . . . ?
Zn1 O1 C7 C1 -132.2(3) . . . . ?
Zn2 O2 C7 O1 10.7(4) . . . . ?
Zn2 O2 C7 C1 -165.56(19) . . . . ?
C2 C1 C7 O1 -10.4(4) . . . . ?
C6 C1 C7 O1 171.6(3) . . . . ?
C2 C1 C7 O2 166.2(3) . . . . ?
C6 C1 C7 O2 -11.9(4) . . . . ?
Zn2 O6 C8 O5 85.4(5) 2_666 . . . ?
Zn2 O6 C8 C3 -96.4(3) 2_666 . . . ?
C2 C3 C8 O5 170.1(4) . . . . ?
C4 C3 C8 O5 -10.9(5) . . . . ?
C2 C3 C8 O6 -8.2(5) . . . . ?
C4 C3 C8 O6 170.7(3) . . . . ?
Zn1 O4 C9 O3 -10.4(5) 1_465 . . . ?
Zn1 O4 C9 C5 169.6(2) 1_465 . . . ?
C6 C5 C9 O3 5.7(4) . . . . ?
C4 C5 C9 O3 -173.3(3) . . . . ?
C6 C5 C9 O4 -174.3(3) . . . . ?
C4 C5 C9 O4 6.8(4) . . . . ?
C14 N1 C10 C11 1.4(9) . . . . ?
Zn1 N1 C10 C11 -170.2(4) . . . . ?
N1 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C10 C11 C12 C15 -178.6(5) . . . . ?
C11 C12 C13 C14 1.7(8) . . . . ?
C15 C12 C13 C14 179.3(5) . . . . ?
C10 N1 C14 C13 -0.7(9) . . . . ?
Zn1 N1 C14 C13 170.5(5) . . . . ?
C12 C13 C14 N1 -0.8(9) . . . . ?
C11 C12 C15 C16 -0.3(8) . . . . ?
C13 C12 C15 C16 -177.7(5) . . . . ?
C12 C15 C16 C17 178.2(5) . . . . ?
C15 C16 C17 C18 178.1(6) . . . . ?
C15 C16 C17 C22 -2.7(9) . . . . ?
C22 C17 C18 C19 2.3(10) . . . . ?
C16 C17 C18 C19 -178.4(6) . . . . ?
C17 C18 C19 C20 -2.2(11) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C18 C19 C20 C23 -179.7(6) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C23 C20 C21 C22 -178.9(6) . . . . ?
C18 C17 C22 C21 -0.8(9) . . . . ?
C16 C17 C22 C21 180.0(6) . . . . ?
C20 C21 C22 C17 -0.8(10) . . . . ?
C21 C20 C23 C24 0.9(10) . . . . ?
C19 C20 C23 C24 -178.9(6) . . . . ?
C20 C23 C24 C25 -178.6(5) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C23 C24 C25 C28 -179.2(5) . . . . ?
C28 C25 C26 C27 -1.0(9) . . . . ?
C24 C25 C26 C27 -180.0(5) . . . . ?
C25 C26 C27 N2 -2.5(10) . . . . ?
C26 C25 C28 C29 2.1(8) . . . . ?
C24 C25 C28 C29 -178.9(5) . . . . ?
C25 C28 C29 N2 0.1(9) . . . . ?
C26 C27 N2 C29 4.7(9) . . . . ?
C26 C27 N2 Zn2 -162.1(5) . . . 1_446 ?
C28 C29 N2 C27 -3.5(9) . . . . ?
C28 C29 N2 Zn2 163.3(5) . . . 1_446 ?
C14' N1' C10' C11' -4(2) . . . . ?
Zn1 N1' C10' C11' -170.9(10) . . . . ?
N1' C10' C11' C12' 3(2) . . . . ?
C10' C11' C12' C13' -0.3(18) . . . . ?
C10' C11' C12' C15' 178.4(11) . . . . ?
C11' C12' C13' C14' -0.8(19) . . . . ?
C15' C12' C13' C14' -179.4(12) . . . . ?
C10' N1' C14' C13' 3(2) . . . . ?
Zn1 N1' C14' C13' 169.3(11) . . . . ?
C12' C13' C14' N1' -1(2) . . . . ?
C11' C12' C15' C16' 173.4(12) . . . . ?
C13' C12' C15' C16' -8(2) . . . . ?
C12' C15' C16' C17' 179.1(11) . . . . ?
C15' C16' C17' C18' 1(2) . . . . ?
C15' C16' C17' C22' 177.7(12) . . . . ?
C22' C17' C18' C19' 2(2) . . . . ?
C16' C17' C18' C19' 178.4(13) . . . . ?
C17' C18' C19' C20' -2(2) . . . . ?
C18' C19' C20' C21' 2(2) . . . . ?
C18' C19' C20' C23' -177.8(14) . . . . ?
C19' C20' C21' C22' -2(2) . . . . ?
C23' C20' C21' C22' 178.1(12) . . . . ?
C20' C21' C22' C17' 2(2) . . . . ?
C18' C17' C22' C21' -2(2) . . . . ?
C16' C17' C22' C21' -178.4(12) . . . . ?
C19' C20' C23' C24' -10(2) . . . . ?
C21' C20' C23' C24' 169.8(9) . . . . ?
C20' C23' C24' C25' 176.5(10) . . . . ?
C23' C24' C25' C28' 13.8(18) . . . . ?
C23' C24' C25' C26' -164.2(9) . . . . ?
C28' C25' C26' C27' -5(2) . . . . ?
C24' C25' C26' C27' 173.7(12) . . . . ?
C25' C26' C27' N2' 6(2) . . . . ?
C26' C25' C28' C29' 2(2) . . . . ?
C24' C25' C28' C29' -175.7(12) . . . . ?
C25' C28' C29' N2' -1(2) . . . . ?
C28' C29' N2' C27' 2(2) . . . . ?
C28' C29' N2' Zn2 174.5(10) . . . 1_446 ?
C26' C27' N2' C29' -5(2) . . . . ?
C26' C27' N2' Zn2 -177.5(12) . . . 1_446 ?

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
O1W H1C O2W 0.857(10) 2.30(3) 2.995(11) 138(3) .
O2W H2C O1W 0.846(10) 2.57(8) 2.995(11) 112(6) .
O4W H4C O6W 0.850(10) 2.15(2) 2.99(2) 167(5) .
O5W H5D O4W 0.850(10) 2.33(3) 3.17(2) 170(13) .
O6W H6D O4W 0.850(10) 2.25(3) 2.99(2) 145(4) .
O7W H7D O9W 0.852(10) 2.05(5) 2.49(2) 111(4) .
O8W H8C O11W 0.850(10) 1.14(4) 1.87(2) 139(7) .
O9W H9C O7W 0.851(10) 1.83(5) 2.49(2) 132(5) .
O10W H10C O14W 0.851(10) 1.76(4) 2.54(3) 152(6) .
O10W H10D O11W 0.850(10) 1.83(3) 2.66(2) 163(4) .
O11W H11D O10W 0.850(10) 2.20(5) 2.66(2) 114(4) .
O11W H11D O12W 0.850(10) 1.94(2) 2.782(17) 172(4) .
O12W H12D O10W 0.849(10) 1.64(3) 2.397(18) 146(5) .
O12W H12C O11W 0.849(10) 2.05(3) 2.782(17) 144(4) .
O13W H13C O11W 0.851(10) 1.84(5) 2.31(3) 113(4) .
O14W H14C O10W 0.851(10) 2.08(4) 2.54(3) 114(3) .
O15W H15D O16W 0.850(10) 1.35(3) 2.18(2) 164(5) .
O16W H16D O15W 0.850(10) 1.38(3) 2.18(2) 155(6) .
O15W H15D O16W 0.850(10) 1.35(3) 2.18(2) 164(5) .
O16W H16D O15W 0.850(10) 1.38(3) 2.18(2) 155(6) .
O18W H18D O15W 0.850(10) 1.69(5) 2.20(2) 116(4) .
O19W H19D O20W 0.850(10) 1.32(3) 2.16(3) 172(5) .

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_484
_database_code_depnum_ccdc_archive 'CCDC 2258571'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H20 N2 O7 Zn2, H7.8 O3.9'
_chemical_formula_sum            'C29 H27.80 N2 O10.90 Zn2'
_chemical_formula_weight         709.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1845(3)
_cell_length_b                   9.9874(3)
_cell_length_c                   18.5249(5)
_cell_angle_alpha                79.721(2)
_cell_angle_beta                 86.064(2)
_cell_angle_gamma                68.155(3)
_cell_volume                     1551.94(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12397
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.51373
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22035
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.954
_diffrn_reflns_theta_min         4.837
_diffrn_ambient_temperature      233.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4970
_reflns_number_total             6122
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+7.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB = O3W-H3WA = O3W-H3WB
 0.85 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB = H3WA-H3WB
 1.38 with sigma of 0.01
 O4W-H4WA = O4W-H4WB = O5W-H5WA = O5W-H5WB = O6W-H2WC = O6W-H6W
 0.85 with sigma of 0.01
 H4WA-H4WB = H5WA-H5WB = H2WC-H6W
 1.38 with sigma of 0.01
 O7W-H2W = O7W-H7W = O8W-H5W = O8W-H8W = O9W-H9WA = O9W-H9WB
 0.85 with sigma of 0.01
 H2W-H7W = H5W-H8W = H9WA-H9WB
 1.38 with sigma of 0.01
 O10W-H6WA = O10W-H3W = O11W-H5WC = O11W-H11W = O12W-H4WC = O12W-H4WD
 0.85 with sigma of 0.01
 H6WA-H3W = H5WC-H11W = H4WC-H4WD
 1.38 with sigma of 0.01
 O13W-H3WC = O13W-H13W = O14W-H3WD = O14W-H14W = O15W-H5WD = O15W-H15W
 0.85 with sigma of 0.01
 H3WC-H13W = H3WD-H14W = H5WD-H15W
 1.38 with sigma of 0.01
 C12'-C15' = C16'-C17' = C20'-C23' = C24'-C25'
 1.49 with sigma of 0.01
 C121-C151 = C161-C171 = C201-C231 = C241-C251
 1.49 with sigma of 0.01
 C15'-C16' = C151-C161 = C23'-C24' = C231-C241
 1.55 with sigma of 0.01
 C15'-C24'_$1 = C16'-C23'_$1
 1.57 with sigma of 0.01
 C151-C241_$1 = C161-C231_$1
 1.57 with sigma of 0.01
 C24'-C26' \\sim C24'-C28'
 with sigma of 0.01
 C151-C231_$1 \\sim C161-C241_$1
 with sigma of 0.01
3. Restrained planarity
 N1', C10', C11', C12', C13', C14'
 with sigma of 0.02
 N11, C101, C111, C121, C131, C141
 with sigma of 0.02
 C17', C18', C19', C20', C21', C22'
 with sigma of 0.01
 C171, C181, C191, C201, C211, C221
 with sigma of 0.02
 N21, C251, C261, C271, C281, C291
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim N1' \\sim N11: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C10 \\sim C10' \\sim C101: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C11 \\sim C11' \\sim C111: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C12 \\sim C12' \\sim C121: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C13 \\sim C13' \\sim C131: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C14 \\sim C14' \\sim C141: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C15 \\sim C15' \\sim C151 \\sim C16 \\sim C16' \\sim C161 \\sim C23 \\sim C23'
\\sim C231 \\sim C24 \\sim C24' \\sim C241: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C17 \\sim C17' \\sim C171: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C18 \\sim C18' \\sim C181: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C19 \\sim C19' \\sim C191: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C20 \\sim C20' \\sim C201: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C21 \\sim C21' \\sim C211: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C22 \\sim C22' \\sim C221: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C23 \\sim C23' \\sim C231: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C24 \\sim C24' \\sim C241: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C25 \\sim C25' \\sim C251: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C26 \\sim C26' \\sim C261: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C27 \\sim C27' \\sim C271: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C28 \\sim C28' \\sim C281: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C29 \\sim C29' \\sim C291: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N2 \\sim N2' \\sim N21: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{N1, C10, C11, C12, C13, C14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1', C10', C11', C12', C13', C14'}
{C17, C18, C19, C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C171, C181, C191, C201, C211, C221}
{C25, C26, C27, C28, C29, N2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C251, C261, C271, C281, C291, N21}
{C17, C18, C19, C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C17', C18', C19', C20', C21', C22'}
{C25, C26, C27, C28, C29, N2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C25', C26', C27', C28', C29', N2'}
{N1, C10, C11, C12, C13, C14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11, C101, C111, C121, C131, C141}
6. Others
 1*[Sof(N1)+Sof(C10)+Sof(H10)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(C13)+Sof(H13)+
 Sof(C14)+Sof(H14)+Sof(C15)+Sof(H15)+Sof(C16)+Sof(H16)+Sof(C17)+Sof(C18)+
 Sof(H18)+Sof(C19)+Sof(H19)+Sof(C20)+Sof(C21)+Sof(H21)+Sof(C22)+Sof(H22)+
 Sof(C23)+Sof(H23)+Sof(C24)+Sof(H24)+Sof(C25)+Sof(C26)+Sof(H26)+Sof(C27)+
 Sof(H27)+Sof(C28)+Sof(H28)+Sof(C29)+Sof(H29)+Sof(N2)]+1*[Sof(N1')+Sof(C10')+
 Sof(H10')+Sof(C11')+Sof(H11')+Sof(C12')+Sof(C13')+Sof(H13')+Sof(C14')+
 Sof(H14')+Sof(C15')+Sof(H15')+Sof(C16')+Sof(H16')+Sof(C17')+Sof(C18')+
 Sof(H18')+Sof(C19')+Sof(H19')+Sof(C20')+Sof(C21')+Sof(H21')+Sof(C22')+
 Sof(H22')+Sof(C23')+Sof(H23')+Sof(C24')+Sof(H24')+Sof(C25')+Sof(C26')+
 Sof(H26')+Sof(C27')+Sof(H27')+Sof(C28')+Sof(H28')+Sof(C29')+Sof(H29')+
 Sof(N2')]+1*[Sof(N11)+Sof(C101)+Sof(H101)+Sof(C111)+Sof(H111)+Sof(C121)+
 Sof(C131)+Sof(H131)+Sof(C141)+Sof(H141)+Sof(C151)+Sof(H151)+Sof(C161)+
 Sof(H161)+Sof(C171)+Sof(C181)+Sof(H181)+Sof(C191)+Sof(H191)+Sof(C201)+
 Sof(C211)+Sof(H211)+Sof(C221)+Sof(H221)+Sof(C231)+Sof(H231)+Sof(C241)+
 Sof(H241)+Sof(C251)+Sof(C261)+Sof(H261)+Sof(C271)+Sof(H271)+Sof(C281)+
 Sof(H281)+Sof(C291)+Sof(H291)+Sof(N21)]=1 with esd of 0.0001
 Sof(N1)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(N2)=FVAR(1)
 Sof(N1')=Sof(C10')=Sof(H10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(C13')=
 Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15')=Sof(C16')=Sof(H16')=
 Sof(C17')=Sof(C18')=Sof(H18')=Sof(C19')=Sof(H19')=Sof(C20')=Sof(C21')=
 Sof(H21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(H24')=
 Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=Sof(H27')=Sof(C28')=Sof(H28')=
 Sof(C29')=Sof(H29')=Sof(N2')=FVAR(2)
 Sof(N11)=Sof(C101)=Sof(H101)=Sof(C111)=Sof(H111)=Sof(C121)=Sof(C131)=
 Sof(H131)=Sof(C141)=Sof(H141)=Sof(C151)=Sof(H151)=Sof(C161)=Sof(H161)=
 Sof(C171)=Sof(C181)=Sof(H181)=Sof(C191)=Sof(H191)=Sof(C201)=Sof(C211)=
 Sof(H211)=Sof(C221)=Sof(H221)=Sof(C231)=Sof(H231)=Sof(C241)=Sof(H241)=
 Sof(C251)=Sof(C261)=Sof(H261)=Sof(C271)=Sof(H271)=Sof(C281)=Sof(H281)=
 Sof(C291)=Sof(H291)=Sof(N21)=FVAR(3)
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5) O2W(0.3) H2WA(0.3) H2WB(0.3)
 O3W(0.25) H3WA(0.25) H3WB(0.25) O4W(0.2) H4WA(0.2) H4WB(0.2) O5W(0.25)
 H5WA(0.25) H5WB(0.25) O6W(0.2) H2WC(0.2) H6W(0.2) O7W(0.3) H2W(0.3) H7W(0.3)
 O8W(0.3) H5W(0.3) H8W(0.3) O9W(0.2) H9WA(0.2) H9WB(0.2) O10W(0.25) H6WA(0.25)
 H3W(0.25) O11W(0.2) H5WC(0.2) H11W(0.2) O12W(0.25) H4WC(0.25) H4WD(0.25)
 O13W(0.3) H3WC(0.3) H13W(0.3) O14W(0.2) H3WD(0.2) H14W(0.2) O15W(0.2)
 H5WD(0.2) H15W(0.2)
7.a Ternary CH refined with riding coordinates:
 C15'(H15'), C16'(H16'), C23'(H23'), C24'(H24'), C151(H151), C161(H161),
 C231(H231), C241(H241)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C10'(H10'), C11'(H11'), C13'(H13'), C14'(H14'),
 C18'(H18'), C19'(H19'), C21'(H21'), C22'(H22'), C26'(H26'), C27'(H27'),
 C28'(H28'), C29'(H29'), C101(H101), C111(H111), C131(H131), C141(H141),
 C181(H181), C191(H191), C211(H211), C221(H221), C261(H261), C271(H271),
 C281(H281), C291(H291)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.89908(6) 0.41192(5) 0.53334(3) 0.03516(15) Uani 1 1 d . . . . .
Zn2 Zn 0.80677(7) 0.58918(6) 0.35915(3) 0.03862(16) Uani 1 1 d . . . . .
O1 O 0.6778(4) 0.5447(3) 0.5021(2) 0.0480(9) Uani 1 1 d . . . . .
O2 O 0.6415(4) 0.7301(3) 0.4102(2) 0.0486(9) Uani 1 1 d . . . . .
O3 O 0.1991(4) 1.2087(3) 0.4349(2) 0.0517(10) Uani 1 1 d . . . . .
O4 O 0.0394(4) 1.2067(3) 0.5317(2) 0.0456(8) Uani 1 1 d . U . . .
O5 O 0.0928(6) 0.7657(5) 0.7040(3) 0.0930(17) Uani 1 1 d . . . . .
O6 O 0.2510(4) 0.5510(3) 0.6790(2) 0.0519(9) Uani 1 1 d . . . . .
O7 O 1.0174(3) 0.5166(3) 0.57243(17) 0.0350(7) Uani 1 1 d D . . . .
H7 H 0.949(3) 0.5950(17) 0.5829(17) 0.052 Uiso 1 1 d D U . . .
C1 C 0.4595(5) 0.7596(4) 0.5087(3) 0.0384(10) Uani 1 1 d . . . . .
C2 C 0.3994(5) 0.6895(4) 0.5678(3) 0.0382(10) Uani 1 1 d . . . . .
H2 H 0.451762 0.589036 0.584328 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2633(5) 0.7655(4) 0.6027(3) 0.0379(10) Uani 1 1 d . . . . .
C4 C 0.1867(5) 0.9143(4) 0.5780(3) 0.0395(10) Uani 1 1 d . . . . .
H4 H 0.094869 0.966760 0.601788 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2438(5) 0.9861(4) 0.5189(3) 0.0389(10) Uani 1 1 d . . . . .
C6 C 0.3810(5) 0.9084(4) 0.4837(3) 0.0373(10) Uani 1 1 d . . . . .
H6 H 0.420364 0.956462 0.443380 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6022(5) 0.6742(4) 0.4717(3) 0.0405(11) Uani 1 1 d . . . . .
C8 C 0.1945(6) 0.6905(5) 0.6664(3) 0.0495(13) Uani 1 1 d . . . . .
C9 C 0.1542(6) 1.1474(4) 0.4927(3) 0.0421(11) Uani 1 1 d . . . . .
N1 N 0.7972(5) 0.3427(5) 0.6315(3) 0.0358(12) Uani 0.73416(13) 1 d D U P A 1
C10 C 0.7752(8) 0.2148(7) 0.6387(4) 0.0502(17) Uani 0.73416(13) 1 d D U P A 1
H10 H 0.823577 0.150871 0.605167 0.060 Uiso 0.73416(13) 1 calc R U P A 1
C11 C 0.6825(8) 0.1753(8) 0.6948(4) 0.0573(19) Uani 0.73416(13) 1 d D U P A 1
H11 H 0.666730 0.086876 0.697213 0.069 Uiso 0.73416(13) 1 calc R U P A 1
C12 C 0.6131(8) 0.2637(8) 0.7470(4) 0.0518(18) Uani 0.73416(13) 1 d D U P A 1
C13 C 0.6357(9) 0.3963(8) 0.7374(4) 0.058(2) Uani 0.73416(13) 1 d D U P A 1
H13 H 0.587925 0.463335 0.769511 0.070 Uiso 0.73416(13) 1 calc R U P A 1
C14 C 0.7276(8) 0.4282(8) 0.6811(4) 0.054(2) Uani 0.73416(13) 1 d D U P A 1
H14 H 0.742960 0.517167 0.677000 0.065 Uiso 0.73416(13) 1 calc R U P A 1
C15 C 0.5169(11) 0.2287(11) 0.8094(5) 0.070(2) Uani 0.73416(13) 1 d . U P A 1
H15 H 0.477757 0.296865 0.841675 0.084 Uiso 0.73416(13) 1 calc R U P A 1
C16 C 0.4825(10) 0.1144(11) 0.8234(5) 0.071(2) Uani 0.73416(13) 1 d . U P A 1
H16 H 0.519950 0.049876 0.789242 0.085 Uiso 0.73416(13) 1 calc R U P A 1
C17 C 0.3944(10) 0.0696(10) 0.8839(4) 0.076(3) Uani 0.73416(13) 1 d D U P A 1
C18 C 0.3713(11) -0.0600(10) 0.8849(5) 0.081(3) Uani 0.73416(13) 1 d D U P A 1
H18 H 0.410229 -0.111580 0.845650 0.098 Uiso 0.73416(13) 1 calc R U P A 1
C19 C 0.2954(11) -0.1154(11) 0.9398(5) 0.084(3) Uani 0.73416(13) 1 d D U P A 1
H19 H 0.280783 -0.202892 0.937701 0.101 Uiso 0.73416(13) 1 calc R U P A 1
C20 C 0.2390(10) -0.0445(9) 0.9993(4) 0.071(3) Uani 0.73416(13) 1 d D U P A 1
C21 C 0.2624(10) 0.0805(10) 1.0010(5) 0.074(3) Uani 0.73416(13) 1 d D U P A 1
H21 H 0.226690 0.128308 1.041699 0.089 Uiso 0.73416(13) 1 calc R U P A 1
C22 C 0.3378(11) 0.1405(11) 0.9440(5) 0.085(3) Uani 0.73416(13) 1 d D U P A 1
H22 H 0.350597 0.228866 0.946119 0.102 Uiso 0.73416(13) 1 calc R U P A 1
C23 C 0.1522(11) -0.1073(12) 1.0552(5) 0.073(2) Uani 0.73416(13) 1 d . U P A 1
H23 H 0.143708 -0.193684 1.046052 0.088 Uiso 0.73416(13) 1 calc R U P A 1
C24 C 0.0860(10) -0.0656(10) 1.1141(5) 0.066(2) Uani 0.73416(13) 1 d . U P A 1
H24 H 0.089601 0.021544 1.124952 0.079 Uiso 0.73416(13) 1 calc R U P A 1
C25 C 0.0042(9) -0.1427(7) 1.1670(4) 0.0537(18) Uani 0.73416(13) 1 d D U P A 1
C26 C -0.0052(9) -0.2767(8) 1.1610(4) 0.058(2) Uani 0.73416(13) 1 d D U P A 1
H26 H 0.037908 -0.320770 1.119726 0.070 Uiso 0.73416(13) 1 calc R U P A 1
C27 C -0.0761(9) -0.3443(7) 1.2143(4) 0.0492(17) Uani 0.73416(13) 1 d D U P A 1
H27 H -0.086319 -0.431569 1.207862 0.059 Uiso 0.73416(13) 1 calc R U P A 1
C28 C -0.0647(9) -0.0814(7) 1.2276(4) 0.0528(18) Uani 0.73416(13) 1 d D U P A 1
H28 H -0.068963 0.012288 1.231984 0.063 Uiso 0.73416(13) 1 calc R U P A 1
C29 C -0.1271(8) -0.1578(6) 1.2816(4) 0.0429(16) Uani 0.73416(13) 1 d D U P A 1
H29 H -0.168164 -0.116704 1.323878 0.051 Uiso 0.73416(13) 1 calc R U P A 1
N2 N -0.1323(7) -0.2883(5) 1.2768(3) 0.0392(14) Uani 0.73416(13) 1 d D U P A 1
N1' N 0.7735(7) 0.3226(13) 0.6110(5) 0.029(5) Uiso 0.12555(13) 1 d D U P A 2
C10' C 0.7912(5) 0.1812(13) 0.6171(4) 0.038(6) Uiso 0.12555(13) 1 d D U P A 2
H10' H 0.838766 0.129826 0.578623 0.046 Uiso 0.12555(13) 1 calc R U P A 2
C11' C 0.7406(7) 0.1090(16) 0.6794(5) 0.042(6) Uiso 0.12555(13) 1 d D U P A 2
H11' H 0.754098 0.010137 0.682352 0.050 Uiso 0.12555(13) 1 calc R U P A 2
C12' C 0.6700(14) 0.1828(14) 0.7374(5) 0.040(6) Uiso 0.12555(13) 1 d D U P A 2
C13' C 0.6536(15) 0.3291(16) 0.7285(8) 0.045(6) Uiso 0.12555(13) 1 d D U P A 2
H13' H 0.606160 0.384357 0.765696 0.054 Uiso 0.12555(13) 1 calc R U P A 2
C14' C 0.7062(14) 0.3926(18) 0.6661(7) 0.043(6) Uiso 0.12555(13) 1 d D U P A 2
H14' H 0.694009 0.491339 0.661893 0.052 Uiso 0.12555(13) 1 calc R U P A 2
C15' C 0.6880(12) 0.113(3) 0.8163(4) 0.069(5) Uiso 0.12555(13) 1 d D U P A 2
H15' H 0.689205 0.014154 0.815010 0.083 Uiso 0.12555(13) 1 calc R U P A 2
C16' C 0.5709(9) 0.1638(18) 0.8794(6) 0.074(5) Uiso 0.12555(13) 1 d D U P A 2
H16' H 0.529613 0.272021 0.869130 0.088 Uiso 0.12555(13) 1 calc R U P A 2
C17' C 0.4333(4) 0.1219(8) 0.9051(3) 0.073(7) Uiso 0.12555(13) 1 d D U P A 2
C18' C 0.3924(3) 0.0044(7) 0.8968(3) 0.065(7) Uiso 0.12555(13) 1 d D U P A 2
H18' H 0.426721 -0.038615 0.854522 0.078 Uiso 0.12555(13) 1 calc R U P A 2
C19' C 0.3055(4) -0.0511(9) 0.9468(3) 0.052(7) Uiso 0.12555(13) 1 d D U P A 2
H19' H 0.281767 -0.130528 0.937877 0.063 Uiso 0.12555(13) 1 calc R U P A 2
C20' C 0.2508(10) 0.0066(11) 1.0106(5) 0.048(7) Uiso 0.12555(13) 1 d D U P A 2
C21' C 0.2888(11) 0.1211(14) 1.0199(7) 0.059(7) Uiso 0.12555(13) 1 d D U P A 2
H21' H 0.253446 0.163335 1.062344 0.071 Uiso 0.12555(13) 1 calc R U P A 2
C22' C 0.3773(10) 0.1787(15) 0.9696(6) 0.074(8) Uiso 0.12555(13) 1 d D U P A 2
H22' H 0.400292 0.258070 0.979005 0.089 Uiso 0.12555(13) 1 calc R U P A 2
C23' C 0.2777(12) -0.1177(16) 1.0728(5) 0.066(5) Uiso 0.12555(13) 1 d D U P A 2
H23' H 0.273833 -0.203954 1.054811 0.080 Uiso 0.12555(13) 1 calc R U P A 2
C24' C 0.1615(10) -0.0814(12) 1.1376(5) 0.063(5) Uiso 0.12555(13) 1 d D U P A 2
H24' H 0.106058 0.026053 1.128994 0.075 Uiso 0.12555(13) 1 calc R U P A 2
C25' C 0.0473(14) -0.1451(12) 1.1752(9) 0.047(7) Uiso 0.12555(13) 1 d D U P A 2
C26' C 0.0528(16) -0.2831(11) 1.1656(11) 0.055(7) Uiso 0.12555(13) 1 d D U P A
2
H26' H 0.104820 -0.324068 1.124705 0.066 Uiso 0.12555(13) 1 calc R U P A 2
C27' C -0.018(2) -0.3575(18) 1.2156(11) 0.045(6) Uiso 0.12555(13) 1 d D U P A 2
H27' H 0.016977 -0.459649 1.219424 0.054 Uiso 0.12555(13) 1 calc R U P A 2
C28' C -0.0409(15) -0.0943(18) 1.2351(7) 0.050(7) Uiso 0.12555(13) 1 d D U P A
2
H28' H -0.026720 -0.019478 1.254685 0.060 Uiso 0.12555(13) 1 calc R U P A 2
C29' C -0.149(2) -0.1525(15) 1.2661(14) 0.038(6) Uiso 0.12555(13) 1 d D U P A 2
H29' H -0.234810 -0.095372 1.291856 0.045 Uiso 0.12555(13) 1 calc R U P A 2
N2' N -0.136(2) -0.2895(15) 1.2604(11) 0.027(5) Uiso 0.12555(13) 1 d D U P A 2
N11 N 0.7633(7) 0.3576(14) 0.6210(6) 0.035(5) Uiso 0.14029(13) 1 d D U P A 3
C101 C 0.7383(5) 0.2310(15) 0.6389(5) 0.044(6) Uiso 0.14029(13) 1 d D U P A 3
H101 H 0.762686 0.166895 0.604627 0.053 Uiso 0.14029(13) 1 calc R U P A 3
C111 C 0.6773(7) 0.1926(17) 0.7071(6) 0.053(7) Uiso 0.14029(13) 1 d D U P A 3
H111 H 0.661184 0.103571 0.718039 0.063 Uiso 0.14029(13) 1 calc R U P A 3
C121 C 0.6402(14) 0.2849(14) 0.7590(5) 0.046(6) Uiso 0.14029(13) 1 d D U P A 3
C131 C 0.6674(15) 0.4149(16) 0.7387(8) 0.057(7) Uiso 0.14029(13) 1 d D U P A 3
H131 H 0.644614 0.481560 0.771723 0.068 Uiso 0.14029(13) 1 calc R U P A 3
C141 C 0.7271(15) 0.4453(18) 0.6710(7) 0.047(6) Uiso 0.14029(13) 1 d D U P A 3
H141 H 0.743683 0.534022 0.658909 0.056 Uiso 0.14029(13) 1 calc R U P A 3
C151 C 0.6208(12) 0.2309(10) 0.8380(5) 0.067(6) Uiso 0.14029(13) 1 d D U P A 3
H151 H 0.540453 0.309616 0.860479 0.081 Uiso 0.14029(13) 1 calc R U P A 3
C161 C 0.6070(8) 0.0816(10) 0.8701(8) 0.069(5) Uiso 0.14029(13) 1 d D U P A 3
H161 H 0.623754 0.026734 0.828765 0.083 Uiso 0.14029(13) 1 calc R U P A 3
C171 C 0.4514(7) 0.0895(14) 0.9031(4) 0.076(7) Uiso 0.14029(13) 1 d D U P A 3
C181 C 0.4133(6) -0.0348(14) 0.9093(3) 0.079(8) Uiso 0.14029(13) 1 d D U P A 3
H181 H 0.460039 -0.100767 0.876536 0.095 Uiso 0.14029(13) 1 calc R U P A 3
C191 C 0.3119(8) -0.0651(16) 0.9605(4) 0.054(6) Uiso 0.14029(13) 1 d D U P A 3
H191 H 0.290681 -0.150523 0.961586 0.065 Uiso 0.14029(13) 1 calc R U P A 3
C201 C 0.2387(16) 0.0258(14) 1.0113(5) 0.051(6) Uiso 0.14029(13) 1 d D U P A 3
C211 C 0.2722(15) 0.1485(16) 1.0060(8) 0.049(6) Uiso 0.14029(13) 1 d D U P A 3
H211 H 0.223247 0.214331 1.038664 0.059 Uiso 0.14029(13) 1 calc R U P A 3
C221 C 0.3757(16) 0.1803(18) 0.9544(7) 0.078(7) Uiso 0.14029(13) 1 d D U P A 3
H221 H 0.395915 0.266159 0.953689 0.093 Uiso 0.14029(13) 1 calc R U P A 3
C231 C 0.2294(12) -0.0307(10) 1.0911(5) 0.062(5) Uiso 0.14029(13) 1 d D U P A 3
H231 H 0.150112 0.046008 1.115237 0.074 Uiso 0.14029(13) 1 calc R U P A 3
C241 C 0.2179(8) -0.1815(9) 1.1217(9) 0.062(5) Uiso 0.14029(13) 1 d D U P A 3
H241 H 0.241685 -0.234365 1.079389 0.074 Uiso 0.14029(13) 1 calc R U P A 3
C251 C 0.0707(6) -0.1974(13) 1.1542(4) 0.046(6) Uiso 0.14029(13) 1 d D U P A 3
C261 C 0.0534(7) -0.3320(15) 1.1584(4) 0.051(6) Uiso 0.14029(13) 1 d D U P A 3
H261 H 0.101862 -0.392433 1.123375 0.061 Uiso 0.14029(13) 1 calc R U P A 3
C271 C -0.0340(9) -0.3753(17) 1.2134(5) 0.051(6) Uiso 0.14029(13) 1 d D U P A 3
H271 H -0.043851 -0.466145 1.215076 0.061 Uiso 0.14029(13) 1 calc R U P A 3
C281 C -0.0042(9) -0.1165(17) 1.2076(5) 0.043(6) Uiso 0.14029(13) 1 d D U P A 3
H281 H 0.004229 -0.025285 1.206941 0.051 Uiso 0.14029(13) 1 calc R U P A 3
C291 C -0.0908(10) -0.1647(14) 1.2618(6) 0.036(6) Uiso 0.14029(13) 1 d D U P A
3
H291 H -0.140060 -0.105497 1.297257 0.043 Uiso 0.14029(13) 1 calc R U P A 3
N21 N -0.1076(9) -0.2942(14) 1.2661(5) 0.036(5) Uiso 0.14029(13) 1 d D U P A 3
O1W O 0.4085(9) 1.1695(11) 0.3129(4) 0.081(3) Uani 0.5 1 d D . P . .
H1WA H 0.3149(10) 1.186(4) 0.3007(14) 0.121 Uiso 0.5 1 d D U P . .
H1WB H 0.4655(13) 1.162(8) 0.2745(7) 0.121 Uiso 0.5 1 d D U P . .
O2W O 0.1595(15) 1.2654(11) 0.1995(7) 0.095(5) Uiso 0.3 1 d D . P . .
H2WA H 0.205(3) 1.1734(12) 0.2113(13) 0.143 Uiso 0.3 1 d D U P . .
H2WB H 0.0972(17) 1.282(3) 0.1641(7) 0.143 Uiso 0.3 1 d D U P . .
O3W O -0.0579(11) 1.5129(15) -0.0054(6) 0.076(5) Uiso 0.25 1 d D . P . .
H3WA H 0.0210(13) 1.5311(19) -0.0245(10) 0.115 Uiso 0.25 1 d D U P . .
H3WB H -0.029(3) 1.4521(18) 0.0341(7) 0.115 Uiso 0.25 1 d D U P . .
O4W O -0.3684(11) 1.3984(18) 0.1711(8) 0.105(9) Uiso 0.2 1 d D . P . .
H4WA H -0.2733(10) 1.372(3) 0.1571(16) 0.157 Uiso 0.2 1 d D U P . .
H4WB H -0.4185(12) 1.3699(18) 0.1441(10) 0.157 Uiso 0.2 1 d D U P . .
O5W O -0.3870(14) 1.489(2) 0.0093(6) 0.104(7) Uiso 0.25 1 d D . P . .
H5WA H -0.4605(18) 1.519(6) -0.0222(6) 0.156 Uiso 0.25 1 d D U P . .
H5WB H -0.421(3) 1.457(3) 0.0500(6) 0.156 Uiso 0.25 1 d D U P . .
O6W O -0.0311(13) 1.325(2) 0.1382(8) 0.122(11) Uiso 0.2 1 d D . P . .
H2WC H 0.0648(11) 1.313(5) 0.1419(11) 0.183 Uiso 0.2 1 d D U P . .
H6W H -0.0646(18) 1.376(4) 0.0966(7) 0.183 Uiso 0.2 1 d D U P . .
O7W O 0.2275(16) 1.2035(12) 0.2880(5) 0.083(5) Uiso 0.3 1 d D . P B 2
H2W H 0.168(2) 1.268(3) 0.2553(6) 0.125 Uiso 0.3 1 d D U P C 2
H7W H 0.235(3) 1.2451(18) 0.3231(6) 0.125 Uiso 0.3 1 d D U P D 2
O8W O -0.4536(14) 1.5763(18) -0.0857(6) 0.098(6) Uiso 0.3 1 d D . P E 2
H5W H -0.490(3) 1.541(3) -0.0464(6) 0.148 Uiso 0.3 1 d D U P F 2
H8W H -0.5210(19) 1.600(5) -0.1195(6) 0.148 Uiso 0.3 1 d D U P G 2
O9W O -0.1944(14) 1.6597(18) -0.1461(6) 0.098(9) Uiso 0.2 1 d D . P H 2
H9WA H -0.179(2) 1.631(4) -0.1002(5) 0.148 Uiso 0.2 1 d D U P I 2
H9WB H -0.2715(13) 1.641(2) -0.1583(8) 0.148 Uiso 0.2 1 d D U P J 2
O10W O -0.1191(12) 1.4049(17) 0.0813(6) 0.081(5) Uiso 0.25 1 d D . P K 2
H6WA H -0.087(3) 1.353(2) 0.1228(6) 0.122 Uiso 0.25 1 d D U P L 2
H3W H -0.0407(14) 1.416(2) 0.0575(8) 0.122 Uiso 0.25 1 d D U P M 2
O11W O -0.3518(12) 1.5334(17) -0.0286(7) 0.089(7) Uiso 0.2 1 d D . P N 3
H5WC H -0.3668(17) 1.4839(19) 0.0116(8) 0.134 Uiso 0.2 1 d D U P O 3
H11W H -0.2592(11) 1.533(2) -0.0288(15) 0.134 Uiso 0.2 1 d D U P P 3
O12W O -0.2838(11) 1.387(2) 0.1264(7) 0.106(8) Uiso 0.25 1 d D . P Q 3
H4WC H -0.2040(11) 1.358(5) 0.1540(11) 0.160 Uiso 0.25 1 d D U P R 3
H4WD H -0.3606(11) 1.377(3) 0.1521(13) 0.160 Uiso 0.25 1 d D U P S 3
O13W O -0.0949(13) 1.4652(16) 0.0273(6) 0.097(6) Uiso 0.3 1 d D . P T 3
H3WC H -0.167(2) 1.508(3) -0.0047(7) 0.145 Uiso 0.3 1 d D U P U 3
H13W H -0.130(2) 1.419(2) 0.0630(7) 0.145 Uiso 0.3 1 d D U P V 3
O14W O -0.1938(12) 1.5695(18) -0.0538(7) 0.089(7) Uiso 0.2 1 d D . P T 4
H3WD H -0.1409(14) 1.524(4) -0.0151(7) 0.133 Uiso 0.2 1 d D U P W 4
H14W H -0.2792(11) 1.554(2) -0.0509(14) 0.133 Uiso 0.2 1 d D U P X 4
O15W O -0.2393(12) 1.427(2) 0.0663(7) 0.083(7) Uiso 0.2 1 d D . P N 4
H5WD H -0.3356(11) 1.437(4) 0.0670(12) 0.124 Uiso 0.2 1 d D U P Y 4
H15W H -0.2027(16) 1.392(8) 0.1094(6) 0.124 Uiso 0.2 1 d D U P Z 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 3.0651(11) 2_766 ?
Zn1 O1 2.027(3) . ?
Zn1 O4 1.978(3) 1_645 ?
Zn1 O7 2.005(3) . ?
Zn1 O7 2.154(3) 2_766 ?
Zn1 N1 2.111(5) . ?
Zn1 N1' 2.067(10) . ?
Zn1 N11 2.097(10) . ?
Zn2 O2 1.966(3) . ?
Zn2 O6 1.923(4) 2_666 ?
Zn2 O7 1.966(3) 2_766 ?
Zn2 N2 1.966(5) 1_664 ?
Zn2 N2' 2.154(17) 1_664 ?
Zn2 N21 2.174(11) 1_664 ?
O1 C7 1.264(5) . ?
O2 C7 1.268(6) . ?
O3 C9 1.259(6) . ?
O4 C9 1.252(6) . ?
O5 C8 1.223(7) . ?
O6 C8 1.276(5) . ?
O7 H7 0.847(10) . ?
C1 C2 1.388(7) . ?
C1 C6 1.395(5) . ?
C1 C7 1.473(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.384(6) . ?
C3 C4 1.392(5) . ?
C3 C8 1.512(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.380(7) . ?
C5 C6 1.399(6) . ?
C5 C9 1.516(5) . ?
C6 H6 0.9400 . ?
N1 C10 1.347(8) . ?
N1 C14 1.333(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.394(9) . ?
C11 H11 0.9400 . ?
C11 C12 1.387(10) . ?
C12 C13 1.394(11) . ?
C12 C15 1.477(12) . ?
C13 H13 0.9400 . ?
C13 C14 1.364(9) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C15 C16 1.274(14) . ?
C16 H16 0.9400 . ?
C16 C17 1.441(11) . ?
C17 C18 1.384(12) . ?
C17 C22 1.393(12) . ?
C18 H18 0.9400 . ?
C18 C19 1.347(11) . ?
C19 H19 0.9400 . ?
C19 C20 1.381(12) . ?
C20 C21 1.349(13) . ?
C20 C23 1.458(13) . ?
C21 H21 0.9400 . ?
C21 C22 1.391(11) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C23 C24 1.272(13) . ?
C24 H24 0.9400 . ?
C24 C25 1.475(11) . ?
C25 C26 1.397(10) . ?
C25 C28 1.377(10) . ?
C26 H26 0.9400 . ?
C26 C27 1.363(9) . ?
C27 H27 0.9400 . ?
C27 N2 1.361(8) . ?
C28 H28 0.9400 . ?
C28 C29 1.374(9) . ?
C29 H29 0.9400 . ?
C29 N2 1.340(7) . ?
N1' C10' 1.345(14) . ?
N1' C14' 1.326(15) . ?
C10' H10' 0.9400 . ?
C10' C11' 1.395(12) . ?
C11' H11' 0.9400 . ?
C11' C12' 1.395(14) . ?
C12' C13' 1.393(16) . ?
C12' C15' 1.495(9) . ?
C13' H13' 0.9400 . ?
C13' C14' 1.365(16) . ?
C14' H14' 0.9400 . ?
C15' H15' 0.9900 . ?
C15' C16' 1.553(9) . ?
C15' C24' 1.573(9) 2_657 ?
C16' H16' 0.9900 . ?
C16' C17' 1.496(9) . ?
C16' C23' 1.574(9) 2_657 ?
C17' C18' 1.394(10) . ?
C17' C22' 1.397(14) . ?
C18' H18' 0.9400 . ?
C18' C19' 1.358(8) . ?
C19' H19' 0.9400 . ?
C19' C20' 1.390(12) . ?
C20' C21' 1.354(16) . ?
C20' C23' 1.493(9) . ?
C21' H21' 0.9400 . ?
C21' C22' 1.382(15) . ?
C22' H22' 0.9400 . ?
C23' H23' 0.9900 . ?
C23' C24' 1.551(9) . ?
C24' H24' 0.9900 . ?
C24' C25' 1.493(9) . ?
C25' C26' 1.403(15) . ?
C25' C28' 1.383(15) . ?
C26' H26' 0.9400 . ?
C26' C27' 1.363(16) . ?
C27' H27' 0.9400 . ?
C27' N2' 1.364(16) . ?
C28' H28' 0.9400 . ?
C28' C29' 1.375(16) . ?
C29' H29' 0.9400 . ?
C29' N2' 1.351(15) . ?
N11 C101 1.348(15) . ?
N11 C141 1.330(15) . ?
C101 H101 0.9400 . ?
C101 C111 1.395(12) . ?
C111 H111 0.9400 . ?
C111 C121 1.388(15) . ?
C121 C131 1.394(16) . ?
C121 C151 1.489(9) . ?
C131 H131 0.9400 . ?
C131 C141 1.364(16) . ?
C141 H141 0.9400 . ?
C151 H151 0.9900 . ?
C151 C161 1.551(9) . ?
C151 C241 1.573(9) 2_657 ?
C161 H161 0.9900 . ?
C161 C171 1.496(8) . ?
C161 C231 1.576(9) 2_657 ?
C171 C181 1.394(15) . ?
C171 C221 1.399(15) . ?
C181 H181 0.9400 . ?
C181 C191 1.358(11) . ?
C191 H191 0.9400 . ?
C191 C201 1.388(14) . ?
C201 C211 1.357(17) . ?
C201 C231 1.493(9) . ?
C211 H211 0.9400 . ?
C211 C221 1.383(16) . ?
C221 H221 0.9400 . ?
C231 H231 0.9900 . ?
C231 C241 1.551(9) . ?
C241 H241 0.9900 . ?
C241 C251 1.493(8) . ?
C251 C261 1.399(15) . ?
C251 C281 1.373(13) . ?
C261 H261 0.9400 . ?
C261 C271 1.363(13) . ?
C271 H271 0.9400 . ?
C271 N21 1.359(14) . ?
C281 H281 0.9400 . ?
C281 C291 1.370(14) . ?
C291 H291 0.9400 . ?
C291 N21 1.346(15) . ?
O1W H1WA 0.851(10) . ?
O1W H1WB 0.850(9) . ?
O1W O7W 1.650(16) . ?
O2W H2WA 0.850(9) . ?
O2W H2WB 0.851(10) . ?
O2W H2WC 1.325(19) . ?
O2W O7W 1.718(15) . ?
O2W H2W 1.047(17) . ?
O2W O9W 1.229(18) 2_585 ?
O3W O3W 1.02(2) 2_585 ?
O3W H3WA 0.665(19) 2_585 ?
O3W H3WA 0.850(9) . ?
O3W H3WB 0.850(9) . ?
O3W H3W 1.353(18) . ?
O3W O13W 1.516(17) 2_585 ?
O3W O13W 0.836(16) . ?
O3W H3WC 1.02(3) . ?
O3W O14W 1.459(15) . ?
O3W H3WD 0.758(19) . ?
O4W H4WA 0.850(9) . ?
O4W H4WB 0.850(10) . ?
O4W O12W 1.087(17) . ?
O5W H5WA 0.851(10) . ?
O5W H5WB 0.851(10) . ?
O5W H5W 1.34(2) . ?
O5W O11W 0.871(18) . ?
O5W H5WC 0.18(2) . ?
O5W O15W 1.637(15) . ?
O5W H5WD 1.15(2) . ?
O6W H2WB 1.196(17) . ?
O6W H2WC 0.850(10) . ?
O6W H6W 0.849(10) . ?
O6W O10W 1.318(16) . ?
O6W H6WA 0.56(2) . ?
O7W H1WA 0.798(17) . ?
O7W H2W 0.850(10) . ?
O7W H7W 0.850(10) . ?
O8W H5WA 1.22(2) . ?
O8W H5W 0.851(10) . ?
O8W H8W 0.850(10) . ?
O9W H9WA 0.850(9) . ?
O9W H9WB 0.850(10) . ?
O10W H3WB 1.31(2) . ?
O10W H6W 0.546(16) . ?
O10W H6WA 0.850(9) . ?
O10W H3W 0.850(9) . ?
O11W H5WA 1.06(3) . ?
O11W H5WC 0.850(9) . ?
O11W H11W 0.849(9) . ?
O12W H4WA 0.57(3) . ?
O12W H4WB 1.324(18) . ?
O12W H4WC 0.850(9) . ?
O12W H4WD 0.850(10) . ?
O13W H3WB 0.59(3) . ?
O13W H6W 1.41(2) . ?
O13W H3WC 0.850(9) . ?
O13W H13W 0.849(10) . ?
O14W H3WD 0.850(10) . ?
O14W H14W 0.850(10) . ?
O15W H5WD 0.850(10) . ?
O15W H15W 0.850(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 104.08(10) . 2_766 ?
O1 Zn1 O7 89.13(13) . 2_766 ?
O1 Zn1 N1 86.27(17) . . ?
O1 Zn1 N1' 80.2(2) . . ?
O1 Zn1 N11 77.3(2) . . ?
O4 Zn1 Zn1 103.56(10) 1_645 2_766 ?
O4 Zn1 O1 137.90(16) 1_645 . ?
O4 Zn1 O7 109.15(14) 1_645 . ?
O4 Zn1 O7 91.62(12) 1_645 2_766 ?
O4 Zn1 N1 89.45(16) 1_645 . ?
O4 Zn1 N1' 85.0(3) 1_645 . ?
O4 Zn1 N11 94.1(3) 1_645 . ?
O7 Zn1 Zn1 44.45(9) . 2_766 ?
O7 Zn1 Zn1 40.67(9) 2_766 2_766 ?
O7 Zn1 O1 112.84(13) . . ?
O7 Zn1 O7 85.12(13) . 2_766 ?
O7 Zn1 N1 99.90(18) . . ?
O7 Zn1 N1' 115.0(3) . . ?
O7 Zn1 N11 106.0(4) . . ?
N1 Zn1 Zn1 144.26(16) . 2_766 ?
N1 Zn1 O7 174.21(18) . 2_766 ?
O2 Zn2 N2' 107.3(4) . 1_664 ?
O2 Zn2 N21 109.6(3) . 1_664 ?
O6 Zn2 O2 116.63(17) 2_666 . ?
O6 Zn2 O7 108.75(13) 2_666 2_766 ?
O6 Zn2 N2 108.7(2) 2_666 1_664 ?
O6 Zn2 N2' 101.9(5) 2_666 1_664 ?
O6 Zn2 N21 106.1(4) 2_666 1_664 ?
O7 Zn2 O2 107.85(14) 2_766 . ?
O7 Zn2 N2' 114.6(5) 2_766 1_664 ?
O7 Zn2 N21 107.5(2) 2_766 1_664 ?
N2 Zn2 O2 104.21(18) 1_664 . ?
N2 Zn2 O7 110.6(2) 1_664 2_766 ?
N2 Zn2 N2' 6.9(6) 1_664 1_664 ?
N2 Zn2 N21 5.5(3) 1_664 1_664 ?
C7 O1 Zn1 140.3(3) . . ?
C7 O2 Zn2 114.0(3) . . ?
C9 O4 Zn1 133.6(3) . 1_465 ?
C8 O6 Zn2 130.7(4) . 2_666 ?
Zn1 O7 Zn1 94.88(13) . 2_766 ?
Zn1 O7 H7 102.7(19) 2_766 . ?
Zn1 O7 H7 106(2) . . ?
Zn2 O7 Zn1 121.26(13) 2_766 . ?
Zn2 O7 Zn1 110.60(14) 2_766 2_766 ?
Zn2 O7 H7 118(2) 2_766 . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 119.3(4) . . ?
C6 C1 C7 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C8 121.7(4) . . ?
C4 C3 C8 119.2(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C9 119.1(4) . . ?
C6 C5 C9 121.3(4) . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 O2 122.7(4) . . ?
O1 C7 C1 117.7(4) . . ?
O2 C7 C1 119.6(4) . . ?
O5 C8 O6 124.0(5) . . ?
O5 C8 C3 118.8(4) . . ?
O6 C8 C3 117.1(4) . . ?
O3 C9 C5 118.5(4) . . ?
O4 C9 O3 126.3(4) . . ?
O4 C9 C5 115.2(4) . . ?
C10 N1 Zn1 118.3(5) . . ?
C14 N1 Zn1 123.9(4) . . ?
C14 N1 C10 116.7(6) . . ?
N1 C10 H10 119.3 . . ?
N1 C10 C11 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(7) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 115.7(6) . . ?
C11 C12 C15 125.1(7) . . ?
C13 C12 C15 119.1(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(7) . . ?
C14 C13 H13 120.2 . . ?
N1 C14 C13 124.9(7) . . ?
N1 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C12 C15 H15 117.1 . . ?
C16 C15 C12 125.8(9) . . ?
C16 C15 H15 117.1 . . ?
C15 C16 H16 115.3 . . ?
C15 C16 C17 129.4(10) . . ?
C17 C16 H16 115.3 . . ?
C18 C17 C16 117.4(8) . . ?
C18 C17 C22 116.6(8) . . ?
C22 C17 C16 125.9(9) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.8(9) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(10) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C23 117.5(9) . . ?
C21 C20 C19 118.4(8) . . ?
C21 C20 C23 124.0(9) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(9) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.9(10) . . ?
C21 C22 H22 120.0 . . ?
C20 C23 H23 114.3 . . ?
C24 C23 C20 131.3(11) . . ?
C24 C23 H23 114.3 . . ?
C23 C24 H24 117.3 . . ?
C23 C24 C25 125.5(10) . . ?
C25 C24 H24 117.3 . . ?
C26 C25 C24 124.5(7) . . ?
C28 C25 C24 118.4(7) . . ?
C28 C25 C26 117.1(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(7) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.2 . . ?
N2 C27 C26 121.5(6) . . ?
N2 C27 H27 119.2 . . ?
C25 C28 H28 120.1 . . ?
C29 C28 C25 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 118.5 . . ?
N2 C29 C28 123.1(6) . . ?
N2 C29 H29 118.5 . . ?
C27 N2 Zn2 118.9(4) . 1_446 ?
C29 N2 Zn2 123.2(5) . 1_446 ?
C29 N2 C27 117.6(6) . . ?
C10' N1' Zn1 120.6(6) . . ?
C14' N1' Zn1 119.2(10) . . ?
C14' N1' C10' 118.1(11) . . ?
N1' C10' H10' 119.3 . . ?
N1' C10' C11' 121.5(9) . . ?
C11' C10' H10' 119.3 . . ?
C10' C11' H11' 119.8 . . ?
C10' C11' C12' 120.3(12) . . ?
C12' C11' H11' 119.8 . . ?
C11' C12' C15' 124.1(12) . . ?
C13' C12' C11' 116.3(11) . . ?
C13' C12' C15' 111.6(14) . . ?
C12' C13' H13' 119.9 . . ?
C14' C13' C12' 120.2(14) . . ?
C14' C13' H13' 119.9 . . ?
N1' C14' C13' 123.7(15) . . ?
N1' C14' H14' 118.2 . . ?
C13' C14' H14' 118.2 . . ?
C12' C15' H15' 103.1 . . ?
C12' C15' C16' 126.5(12) . . ?
C16' C15' H15' 103.1 . . ?
C24' C15' H15' 103.1 2_657 . ?
C15' C16' H16' 105.8 . . ?
C17' C16' C15' 128.7(12) . . ?
C17' C16' H16' 105.8 . . ?
C23' C16' H16' 105.8 2_657 . ?
C18' C17' C16' 132.8(8) . . ?
C18' C17' C22' 114.3(8) . . ?
C22' C17' C16' 107.7(9) . . ?
C17' C18' H18' 118.3 . . ?
C19' C18' C17' 123.4(6) . . ?
C19' C18' H18' 118.3 . . ?
C18' C19' H19' 119.2 . . ?
C18' C19' C20' 121.6(9) . . ?
C20' C19' H19' 119.2 . . ?
C19' C20' C23' 108.1(8) . . ?
C21' C20' C19' 116.1(10) . . ?
C21' C20' C23' 118.5(10) . . ?
C20' C21' H21' 118.6 . . ?
C20' C21' C22' 122.9(13) . . ?
C22' C21' H21' 118.6 . . ?
C17' C22' H22' 119.1 . . ?
C21' C22' C17' 121.7(14) . . ?
C21' C22' H22' 119.1 . . ?
C16' C23' H23' 109.9 2_657 . ?
C20' C23' H23' 109.9 . . ?
C20' C23' C24' 114.0(10) . . ?
C24' C23' H23' 109.9 . . ?
C15' C24' H24' 106.5 2_657 . ?
C23' C24' H24' 106.5 . . ?
C25' C24' C23' 134.0(11) . . ?
C25' C24' H24' 106.5 . . ?
C26' C25' C24' 121.3(10) . . ?
C28' C25' C24' 122.6(11) . . ?
C28' C25' C26' 114.0(12) . . ?
C25' C26' H26' 120.1 . . ?
C27' C26' C25' 119.7(15) . . ?
C27' C26' H26' 120.1 . . ?
C26' C27' H27' 118.7 . . ?
C26' C27' N2' 122.6(15) . . ?
N2' C27' H27' 118.7 . . ?
C25' C28' H28' 119.8 . . ?
C29' C28' C25' 120.5(16) . . ?
C29' C28' H28' 119.8 . . ?
C28' C29' H29' 119.1 . . ?
N2' C29' C28' 121.8(15) . . ?
N2' C29' H29' 119.1 . . ?
C29' N2' C27' 114.5(15) . . ?
C101 N11 Zn1 126.8(8) . . ?
C141 N11 Zn1 114.4(10) . . ?
C141 N11 C101 117.2(11) . . ?
N11 C101 H101 119.1 . . ?
N11 C101 C111 121.8(12) . . ?
C111 C101 H101 119.1 . . ?
C101 C111 H111 119.8 . . ?
C121 C111 C101 120.5(13) . . ?
C121 C111 H111 119.8 . . ?
C111 C121 C131 116.4(11) . . ?
C111 C121 C151 121.4(11) . . ?
C131 C121 C151 119.6(12) . . ?
C121 C131 H131 120.1 . . ?
C141 C131 C121 119.9(14) . . ?
C141 C131 H131 120.1 . . ?
N11 C141 C131 124.3(15) . . ?
N11 C141 H141 117.9 . . ?
C131 C141 H141 117.9 . . ?
C121 C151 H151 109.8 . . ?
C121 C151 C161 126.0(11) . . ?
C161 C151 H151 109.8 . . ?
C241 C151 H151 109.8 2_657 . ?
C151 C161 H161 106.7 . . ?
C171 C161 C151 115.5(9) . . ?
C171 C161 H161 106.7 . . ?
C231 C161 H161 106.7 2_657 . ?
C181 C171 C161 117.5(8) . . ?
C181 C171 C221 114.0(10) . . ?
C221 C171 C161 122.8(12) . . ?
C171 C181 H181 118.5 . . ?
C191 C181 C171 123.1(10) . . ?
C191 C181 H181 118.5 . . ?
C181 C191 H191 118.9 . . ?
C181 C191 C201 122.2(14) . . ?
C201 C191 H191 118.9 . . ?
C191 C201 C231 122.7(10) . . ?
C211 C201 C191 116.0(12) . . ?
C211 C201 C231 107.2(11) . . ?
C201 C211 H211 118.8 . . ?
C201 C211 C221 122.4(14) . . ?
C221 C211 H211 118.8 . . ?
C171 C221 H221 118.8 . . ?
C211 C221 C171 122.4(15) . . ?
C211 C221 H221 118.8 . . ?
C161 C231 H231 109.8 2_657 . ?
C201 C231 H231 109.8 . . ?
C201 C231 C241 124.1(11) . . ?
C241 C231 H231 109.8 . . ?
C151 C241 H241 105.0 2_657 . ?
C231 C241 H241 105.0 . . ?
C251 C241 C231 122.8(8) . . ?
C251 C241 H241 105.0 . . ?
C261 C251 C241 118.7(8) . . ?
C281 C251 C241 118.2(11) . . ?
C281 C251 C261 116.1(9) . . ?
C251 C261 H261 120.1 . . ?
C271 C261 C251 119.8(10) . . ?
C271 C261 H261 120.1 . . ?
C261 C271 H271 118.2 . . ?
N21 C271 C261 123.6(14) . . ?
N21 C271 H271 118.2 . . ?
C251 C281 H281 119.0 . . ?
C291 C281 C251 121.9(13) . . ?
C291 C281 H281 119.0 . . ?
C281 C291 H291 118.9 . . ?
N21 C291 C281 122.1(12) . . ?
N21 C291 H291 118.9 . . ?
C291 N21 C271 116.5(11) . . ?
H1WA O1W H1WB 108.5(16) . . ?
O7W O1W H1WA 1(2) . . ?
O7W O1W H1WB 107.7(16) . . ?
H2WA O2W H2WB 108.5(16) . . ?
H2WA O2W H2WC 117(3) . . ?
H2WA O2W H2W 85(2) . . ?
H2WB O2W H2WC 10(3) . . ?
H2WB O2W H2W 145(2) . . ?
H2WC O2W H2W 145.0(18) . . ?
O7W O2W H2WA 63.9(17) . . ?
O7W O2W H2WB 156(2) . . ?
O7W O2W H2WC 161.6(14) . . ?
O7W O2W H2W 22.4(10) . . ?
O9W O2W H2WA 125(2) 2_585 . ?
O9W O2W H2WB 69.9(19) 2_585 . ?
O9W O2W H2WC 62.2(15) 2_585 . ?
O9W O2W O7W 133.9(13) 2_585 . ?
O9W O2W H2W 129(2) 2_585 . ?
O3W O3W H3WA 55.8(14) 2_585 2_585 ?
O3W O3W H3WA 40.3(13) 2_585 . ?
O3W O3W H3WB 68.3(17) 2_585 . ?
O3W O3W H3W 79.5(13) 2_585 . ?
O3W O3W O13W 31.4(10) 2_585 2_585 ?
O3W O3W H3WC 161(2) 2_585 . ?
O3W O3W O14W 153.2(17) 2_585 . ?
O3W O3W H3WD 174(4) 2_585 . ?
H3WA O3W H3WA 96(2) . 2_585 ?
H3WA O3W H3WB 108.6(15) . . ?
H3WA O3W H3W 119.8(14) . . ?
H3WA O3W H3WC 156.0(18) . . ?
H3WA O3W H3WD 140(2) . . ?
H3WB O3W H3WA 13(2) . 2_585 ?
H3WB O3W H3W 11.3(16) . . ?
H3WB O3W H3WC 94.0(19) . . ?
H3WB O3W H3WD 110(3) . . ?
O13W O3W H3WA 9.2(12) 2_585 . ?
O13W O3W H3WA 149.1(18) . . ?
O13W O3W H3WB 40.8(18) . . ?
O13W O3W H3WB 99.7(16) 2_585 . ?
O13W O3W O13W 140.4(12) . 2_585 ?
O13W O3W H3WC 165.2(12) 2_585 . ?
O13W O3W H3WC 53.4(12) . . ?
O14W O3W H3WA 113.6(15) . . ?
O14W O3W H3WB 136.5(19) . . ?
O14W O3W O13W 122.8(10) . 2_585 ?
O14W O3W H3WD 26.4(16) . . ?
H4WA O4W H4WB 108.6(17) . . ?
H4WA O4W H4WC 6(2) . . ?
H4WA O4W H4WD 68(2) . . ?
H4WB O4W H4WC 114.3(19) . . ?
H4WB O4W H4WD 41(2) . . ?
O12W O4W H4WA 31.1(19) . . ?
O12W O4W H4WB 85.3(17) . . ?
O12W O4W H4WC 36.1(7) . . ?
O12W O4W H4WD 47(3) . . ?
H4WC O4W H4WD 74(2) . . ?
H5WA O5W H5WB 108.2(17) . . ?
H5WA O5W H5W 7.4(19) . . ?
H5WA O5W H5WC 151(6) . . ?
H5WA O5W H5WD 153(2) . . ?
H5WB O5W H5W 115.7(19) . . ?
H5WB O5W H5WC 100(6) . . ?
H5WB O5W H5WD 45(2) . . ?
O11W O5W H5WA 76(3) . . ?
O11W O5W H5WB 170(4) . . ?
O11W O5W H5WC 77(6) . . ?
O15W O5W H5WA 177(2) . . ?
O15W O5W H5WB 74.1(19) . . ?
O15W O5W H5WD 29.5(8) . . ?
H2WB O6W H2WC 21(2) . . ?
H2WB O6W H6W 130(2) . . ?
H2WB O6W H6WA 170(4) . . ?
H2WC O6W H6W 108.6(17) . . ?
H2WC O6W H6WA 149(3) . . ?
H6W O6W H6WA 41(3) . . ?
O10W O6W H2WB 144.6(17) . . ?
O10W O6W H2WC 124(2) . . ?
O10W O6W H6W 15.2(14) . . ?
O10W O6W H6WA 25.7(19) . . ?
O1W O7W H1WA 1(3) . . ?
O1W O7W O2W 124.3(10) . . ?
O1W O7W H2W 132(2) . . ?
O1W O7W H7W 65.2(17) . . ?
H1WA O7W H2W 133(4) . . ?
H1WA O7W H7W 65(3) . . ?
O2W O7W H1WA 125(2) . . ?
O2W O7W H2W 28.1(14) . . ?
O2W O7W H7W 134.1(14) . . ?
H2W O7W H7W 108.4(15) . . ?
H5WA O8W H5W 19.7(19) . . ?
H5WA O8W H8W 128(2) . . ?
H5W O8W H8W 108.5(17) . . ?
O2W O9W H9WA 143(2) 2_585 . ?
O2W O9W H9WB 107.5(16) 2_585 . ?
H9WA O9W H9WB 108.5(16) . . ?
H3WB O10W H6W 83(3) . . ?
H3WB O10W H6WA 123.6(19) . . ?
H3WB O10W H3W 15.9(13) . . ?
O6W O10W H3WB 107.1(13) . . ?
O6W O10W H6W 24(2) . . ?
O6W O10W H6WA 16.6(17) . . ?
O6W O10W H3W 92.0(14) . . ?
H6W O10W H6WA 41(3) . . ?
H6W O10W H3W 68(3) . . ?
H6WA O10W H3W 108.6(15) . . ?
O5W O11W H5WA 51.4(14) . . ?
O5W O11W H5WC 11.9(13) . . ?
O5W O11W H11W 120.6(19) . . ?
H5WA O11W H5WC 63.2(16) . . ?
H5WA O11W H11W 171(3) . . ?
H5WC O11W H11W 108.7(15) . . ?
O4W O12W H4WA 50.7(14) . . ?
O4W O12W H4WB 39.8(7) . . ?
O4W O12W H4WC 95.1(15) . . ?
O4W O12W H4WD 22(2) . . ?
H4WA O12W H4WB 84(2) . . ?
H4WA O12W H4WC 44.7(15) . . ?
H4WA O12W H4WD 65(2) . . ?
H4WB O12W H4WC 126(2) . . ?
H4WB O12W H4WD 20(2) . . ?
H4WC O12W H4WD 108.6(16) . . ?
O3W O13W O3W 39.6(12) . 2_585 ?
O3W O13W H3WA 50.5(16) . 2_585 ?
O3W O13W H3WA 11.4(15) 2_585 2_585 ?
O3W O13W H3WB 70.9(18) . . ?
O3W O13W H3WB 31.4(15) 2_585 . ?
O3W O13W H6W 104.6(12) 2_585 . ?
O3W O13W H6W 143.7(18) . . ?
O3W O13W H3WC 113.7(18) 2_585 . ?
O3W O13W H3WC 74(2) . . ?
O3W O13W H13W 137.6(18) 2_585 . ?
O3W O13W H13W 175(3) . . ?
H3WB O13W H3WA 20(2) . 2_585 ?
H3WB O13W H6W 73.2(17) . . ?
H3WB O13W H3WC 145(2) . . ?
H3WB O13W H13W 106(2) . . ?
H6W O13W H3WA 93.4(19) . 2_585 ?
H6W O13W H3WC 142(2) . . ?
H6W O13W H13W 33.0(18) . . ?
H3WC O13W H13W 108.7(16) . . ?
O3W O14W H3WD 23.4(17) . . ?
O3W O14W H14W 131.7(19) . . ?
H3WD O14W H14W 108.5(16) . . ?
O5W O15W H5WD 41.7(17) . . ?
O5W O15W H15W 150.2(18) . . ?
H5WD O15W H15W 108.6(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
_geom_hbond_publ_flag
O7 H7 O3 0.847(10) 1.910(13) 2.711(4) 157(3) 2_676 yes
O1W H1WA O2W 0.851(10) 2.28(2) 2.979(14) 140(2) . yes
O3W H3WB O6W 0.850(9) 2.113(18) 2.935(18) 163(2) . yes
O4W H4WA O6W 0.850(9) 2.114(15) 2.953(15) 169(2) . yes
O6W H6W O3W 0.849(10) 2.14(2) 2.935(18) 156(3) . yes
O2W H2W O1W 1.047(17) 2.304(18) 2.979(14) 120.7(15) . yes
O7W H7W O3 0.850(10) 2.063(13) 2.723(11) 134.1(19) . yes
O11W H5WC O12W 0.850(9) 2.231(19) 2.972(18) 145.8(18) . yes
O13W H3WC O11W 0.850(9) 1.70(2) 2.448(16) 146(2) . yes

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 C7 O2 53.2(8) . . . . ?
Zn1 O1 C7 C1 -129.2(5) . . . . ?
Zn1 O4 C9 O3 -10.0(9) 1_465 . . . ?
Zn1 O4 C9 C5 170.7(3) 1_465 . . . ?
Zn1 N1 C10 C11 -167.5(5) . . . . ?
Zn1 N1 C14 C13 166.9(6) . . . . ?
Zn1 N1' C10' C11' 163.5(5) . . . . ?
Zn1 N1' C14' C13' -163.9(9) . . . . ?
Zn1 N11 C101 C111 164.8(5) . . . . ?
Zn1 N11 C141 C131 -166.5(9) . . . . ?
Zn2 O2 C7 O1 9.8(7) . . . . ?
Zn2 O2 C7 C1 -167.7(4) . . . . ?
Zn2 O6 C8 O5 93.9(8) 2_666 . . . ?
Zn2 O6 C8 C3 -88.5(6) 2_666 . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C8 179.0(5) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
C2 C1 C7 O1 -10.5(7) . . . . ?
C2 C1 C7 O2 167.1(5) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C8 O5 166.3(6) . . . . ?
C2 C3 C8 O6 -11.4(8) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C5 C9 178.5(5) . . . . ?
C4 C3 C8 O5 -14.6(8) . . . . ?
C4 C3 C8 O6 167.7(5) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C4 C5 C9 O3 -173.6(5) . . . . ?
C4 C5 C9 O4 5.7(7) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C6 C1 C7 O1 171.7(5) . . . . ?
C6 C1 C7 O2 -10.7(7) . . . . ?
C6 C5 C9 O3 5.3(7) . . . . ?
C6 C5 C9 O4 -175.4(5) . . . . ?
C7 C1 C2 C3 -178.3(5) . . . . ?
C7 C1 C6 C5 178.5(5) . . . . ?
C8 C3 C4 C5 -178.5(5) . . . . ?
C9 C5 C6 C1 -179.1(4) . . . . ?
N1 C10 C11 C12 -2.2(11) . . . . ?
C10 N1 C14 C13 -0.7(11) . . . . ?
C10 C11 C12 C13 3.1(11) . . . . ?
C10 C11 C12 C15 -178.2(7) . . . . ?
C11 C12 C13 C14 -2.9(11) . . . . ?
C11 C12 C15 C16 -1.1(14) . . . . ?
C12 C13 C14 N1 1.8(12) . . . . ?
C12 C15 C16 C17 177.8(9) . . . . ?
C13 C12 C15 C16 177.6(9) . . . . ?
C14 N1 C10 C11 0.9(10) . . . . ?
C15 C12 C13 C14 178.3(7) . . . . ?
C15 C16 C17 C18 178.7(10) . . . . ?
C15 C16 C17 C22 -5.3(17) . . . . ?
C16 C17 C18 C19 177.7(9) . . . . ?
C16 C17 C22 C21 -176.1(9) . . . . ?
C17 C18 C19 C20 -1.2(15) . . . . ?
C18 C17 C22 C21 -0.1(14) . . . . ?
C18 C19 C20 C21 -0.3(14) . . . . ?
C18 C19 C20 C23 177.5(9) . . . . ?
C19 C20 C21 C22 1.5(13) . . . . ?
C19 C20 C23 C24 -178.9(10) . . . . ?
C20 C21 C22 C17 -1.3(14) . . . . ?
C20 C23 C24 C25 -178.6(8) . . . . ?
C21 C20 C23 C24 -1.3(16) . . . . ?
C22 C17 C18 C19 1.4(14) . . . . ?
C23 C20 C21 C22 -176.0(9) . . . . ?
C23 C24 C25 C26 3.3(14) . . . . ?
C23 C24 C25 C28 -178.6(8) . . . . ?
C24 C25 C26 C27 176.5(7) . . . . ?
C24 C25 C28 C29 -173.1(7) . . . . ?
C25 C26 C27 N2 -3.6(12) . . . . ?
C25 C28 C29 N2 -3.7(11) . . . . ?
C26 C25 C28 C29 5.2(11) . . . . ?
C26 C27 N2 Zn2 -167.6(6) . . . 1_446 ?
C26 C27 N2 C29 5.3(10) . . . . ?
C28 C25 C26 C27 -1.7(11) . . . . ?
C28 C29 N2 Zn2 170.9(5) . . . 1_446 ?
C28 C29 N2 C27 -1.7(10) . . . . ?
N1' C10' C11' C12' -0.1(5) . . . . ?
C10' N1' C14' C13' -0.2(12) . . . . ?
C10' C11' C12' C13' 0.3(11) . . . . ?
C10' C11' C12' C15' -145.7(13) . . . . ?
C11' C12' C13' C14' -0.5(14) . . . . ?
C11' C12' C15' C16' -154.7(16) . . . . ?
C11' C12' C15' C24' 78(2) . . . 2_657 ?
C12' C13' C14' N1' 0.4(16) . . . . ?
C12' C15' C16' C17' 88(2) . . . . ?
C12' C15' C16' C23' -143(2) . . . 2_657 ?
C13' C12' C15' C16' 58(2) . . . . ?
C13' C12' C15' C24' -69.3(19) . . . 2_657 ?
C14' N1' C10' C11' 0.0(5) . . . . ?
C15' C12' C13' C14' 149.8(11) . . . . ?
C15' C16' C17' C18' 19.9(16) . . . . ?
C15' C16' C17' C22' 171.8(11) . . . . ?
C15' C24' C25' C26' -93.1(18) 2_657 . . . ?
C15' C24' C25' C28' 69.4(17) 2_657 . . . ?
C16' C17' C18' C19' 150.5(8) . . . . ?
C16' C17' C22' C21' -157.8(7) . . . . ?
C16' C23' C24' C15' 5.0(12) 2_657 . . 2_657 ?
C16' C23' C24' C25' -115.1(14) 2_657 . . . ?
C17' C18' C19' C20' -0.1(3) . . . . ?
C18' C17' C22' C21' -0.1(6) . . . . ?
C18' C19' C20' C21' 0.2(6) . . . . ?
C18' C19' C20' C23' -135.8(7) . . . . ?
C19' C20' C21' C22' -0.3(8) . . . . ?
C19' C20' C23' C16' 97.2(12) . . . 2_657 ?
C19' C20' C23' C24' -153.2(10) . . . . ?
C20' C21' C22' C17' 0.2(9) . . . . ?
C20' C23' C24' C15' -118.0(14) . . . 2_657 ?
C20' C23' C24' C25' 121.9(15) . . . . ?
C21' C20' C23' C16' -37.6(14) . . . 2_657 ?
C21' C20' C23' C24' 72.0(12) . . . . ?
C22' C17' C18' C19' 0.0(3) . . . . ?
C23' C16' C17' C18' -92.6(13) 2_657 . . . ?
C23' C16' C17' C22' 59.3(14) 2_657 . . . ?
C23' C20' C21' C22' 131.1(9) . . . . ?
C23' C24' C25' C26' 15(2) . . . . ?
C23' C24' C25' C28' 177.6(12) . . . . ?
C24' C15' C16' C17' -133.9(12) 2_657 . . . ?
C24' C15' C16' C23' -5.0(12) 2_657 . . 2_657 ?
C24' C25' C26' C27' 160.1(16) . . . . ?
C24' C25' C28' C29' 177.4(15) . . . . ?
C25' C26' C27' N2' 23(3) . . . . ?
C25' C28' C29' N2' 25(3) . . . . ?
C26' C25' C28' C29' -19(2) . . . . ?
C26' C27' N2' Zn2 -160.6(17) . . . 1_446 ?
C26' C27' N2' C29' -17(3) . . . . ?
C28' C25' C26' C27' -4(2) . . . . ?
C28' C29' N2' Zn2 139.1(19) . . . 1_446 ?
C28' C29' N2' C27' -7(3) . . . . ?
N11 C101 C111 C121 0.0(5) . . . . ?
C101 N11 C141 C131 0.2(12) . . . . ?
C101 C111 C121 C131 0.0(11) . . . . ?
C101 C111 C121 C151 -161.6(9) . . . . ?
C111 C121 C131 C141 0.1(14) . . . . ?
C111 C121 C151 C161 -12.3(15) . . . . ?
C111 C121 C151 C241 92.4(12) . . . 2_657 ?
C121 C131 C141 N11 -0.3(16) . . . . ?
C121 C151 C161 C171 -113.1(14) . . . . ?
C121 C151 C161 C231 112.7(11) . . . 2_657 ?
C131 C121 C151 C161 -173.4(9) . . . . ?
C131 C121 C151 C241 -68.6(12) . . . 2_657 ?
C141 N11 C101 C111 -0.1(5) . . . . ?
C151 C121 C131 C141 162.1(11) . . . . ?
C151 C161 C171 C181 158.3(8) . . . . ?
C151 C161 C171 C221 -50.0(14) . . . . ?
C151 C241 C251 C261 -82.0(13) 2_657 . . . ?
C151 C241 C251 C281 67.4(12) 2_657 . . . ?
C161 C171 C181 C191 154.1(8) . . . . ?
C161 C171 C221 C211 -152.8(11) . . . . ?
C161 C231 C241 C151 1.3(10) 2_657 . . 2_657 ?
C161 C231 C241 C251 136.4(12) 2_657 . . . ?
C171 C181 C191 C201 -0.4(5) . . . . ?
C181 C171 C221 C211 -0.3(11) . . . . ?
C181 C191 C201 C211 1.1(11) . . . . ?
C181 C191 C201 C231 -133.7(12) . . . . ?
C191 C201 C211 C221 -1.4(15) . . . . ?
C191 C201 C231 C161 73.0(15) . . . 2_657 ?
C191 C201 C231 C241 -32.5(17) . . . . ?
C201 C211 C221 C171 1.0(16) . . . . ?
C201 C231 C241 C151 117.6(11) . . . 2_657 ?
C201 C231 C241 C251 -107.3(15) . . . . ?
C211 C201 C231 C161 -65.1(11) . . . 2_657 ?
C211 C201 C231 C241 -170.5(9) . . . . ?
C221 C171 C181 C191 0.0(5) . . . . ?
C231 C161 C171 C181 -89.1(12) 2_657 . . . ?
C231 C161 C171 C221 62.6(14) 2_657 . . . ?
C231 C201 C211 C221 139.9(11) . . . . ?
C231 C241 C251 C261 159.5(10) . . . . ?
C231 C241 C251 C281 -51.1(14) . . . . ?
C241 C151 C161 C171 132.9(11) 2_657 . . . ?
C241 C151 C161 C231 -1.3(10) 2_657 . . 2_657 ?
C241 C251 C261 C271 150.1(8) . . . . ?
C241 C251 C281 C291 -150.2(8) . . . . ?
C251 C261 C271 N21 0.0(6) . . . . ?
C251 C281 C291 N21 0.0(8) . . . . ?
C261 C251 C281 C291 0.0(6) . . . . ?
C261 C271 N21 Zn2 -167.0(5) . . . 1_446 ?
C261 C271 N21 C291 0.0(6) . . . . ?
C281 C251 C261 C271 0.0(4) . . . . ?
C281 C291 N21 Zn2 165.1(6) . . . 1_446 ?
C281 C291 N21 C271 0.0(7) . . . . ?
O9W O2W O7W O1W -29(2) 2_585 . . . ?
O13W O3W O13W O3W 0.001(6) 2_585 . . 2_585 ?

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

data_y
_database_code_depnum_ccdc_archive 'CCDC 2258570'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C29 H20.65 N2 O7 Zn2, 3.25(H2 O1), H0.6 O0.5, H0.5 O0.45, 0.25(O), 1.15(H), H0.4 O0.45'
_chemical_formula_sum            'C29 H29.80 N2 O11.90 Zn2'
_chemical_formula_weight         727.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3510(2)
_cell_length_b                   9.9976(2)
_cell_length_c                   18.0428(4)
_cell_angle_alpha                80.100(2)
_cell_angle_beta                 87.289(2)
_cell_angle_gamma                67.583(2)
_cell_volume                     1535.78(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8230
_cell_measurement_theta_min      2.4960
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.700
_diffrn_reflns_theta_max         75.302
_diffrn_reflns_theta_min         2.486
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5462
_reflns_number_total             6003
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+6.0308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB = O3W-H3WA = O3W-H3WB
 0.85 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB = H3WA-H3WB
 1.38 with sigma of 0.01
 O4W-H4WA = O4W-H4WB = O5W-H5WA = O5W-H5WB = O6W-H6WA = O6W-H6WB
 0.85 with sigma of 0.01
 H4WA-H4WB = H5WA-H5WB = H6WA-H6WB
 1.38 with sigma of 0.01
 O7W-H7WA = O7W-H7WB = O8W-H8WA = O8W-H8WB = O9W-H9WA = O9W-H9WB
 0.85 with sigma of 0.01
 H7WA-H7WB = H8WA-H8WB = H9WA-H9WB
 1.38 with sigma of 0.01
 O16W-H16W = O16W-H15W = O17W-H17A = O17W-H17B = O18W-H18A = O18W-H18B
 0.85 with sigma of 0.01
 H16W-H15W = H17A-H17B = H18A-H18B
 1.38 with sigma of 0.01
 O19W-H19A = O19W-H19B = O20W-H20A = O20W-H20B
 0.85 with sigma of 0.01
 H19A-H19B = H20A-H20B
 1.38 with sigma of 0.01
 C23'-C24'
 1.34 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
N1 \\sim N1': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C10 \\sim C10': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C11 \\sim C11': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C12 \\sim C12': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C13 \\sim C13': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C14 \\sim C14': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C15 \\sim C15': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C16 \\sim C16': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C17 \\sim C17': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C18 \\sim C18': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C19 \\sim C19': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C20 \\sim C20': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C21 \\sim C21': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C22 \\sim C22': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C23 \\sim C23': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C24 \\sim C24': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C25 \\sim C25': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C26 \\sim C26': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C27 \\sim C27': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C28 \\sim C28': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C29 \\sim C29': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N2 \\sim N2': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Same fragment restrains
{N1, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24,
C25, C26, C27, C28, C29, N2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1', C10', C11', C12', C13', C14', C15', C16', C17', C18', C19', C20', C21',
C22', C23', C24', C25', C26', C27', C28', C29', N2'}
5. Others
 Sof(N1')=Sof(C10')=Sof(H10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(C13')=
 Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15')=Sof(C16')=Sof(H16')=
 Sof(C17')=Sof(C18')=Sof(H18')=Sof(C19')=Sof(H19')=Sof(C20')=Sof(C21')=
 Sof(H21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(H24')=
 Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=Sof(H27')=Sof(C28')=Sof(H28')=
 Sof(C29')=Sof(H29')=Sof(N2')=1-FVAR(1)
 Sof(N1)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(N2)=FVAR(1)
 Fixed Sof: O1W(0.7) H1WA(0.7) H1WB(0.7) O2W(0.3) H2WA(0.3) H2WB(0.3)
 O3W(0.25) H3WA(0.25) H3WB(0.25) O4W(0.3) H4WA(0.3) H4WB(0.3) O5W(0.25)
 H5WA(0.25) H5WB(0.25) O6W(0.2) H6WA(0.2) H6WB(0.2) O7W(0.35) H7WA(0.35)
 H7WB(0.35) O8W(0.3) H8WA(0.3) H8WB(0.3) O9W(0.25) H9WA(0.25) H9WB(0.25)
 O10W(0.25) H(0.25) HA(0.25) O11W(0.2) HB(0.2) HC(0.2) O13W(0.2) HD(0.2)
 HE(0.2) O15W(0.25) HF(0.25) HG(0.25) O16W(0.2) H16W(0.2) H15W(0.2) O17W(0.2)
 H17A(0.2) H17B(0.2) O18W(0.3) H18A(0.3) H18B(0.3) O19W(0.2) H19A(0.2)
 H19B(0.2) O20W(0.2) H20A(0.2) H20B(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C10'(H10'), C11'(H11'), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C18'(H18'), C19'(H19'), C21'(H21'), C22'(H22'),
 C23'(H23'), C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29'(H29')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.90276(3) 0.41119(3) 0.53473(2) 0.01575(7) Uani 1 1 d . . . . .
Zn2 Zn 0.80254(3) 0.59340(3) 0.35656(2) 0.01713(7) Uani 1 1 d . . . . .
O1 O 0.68151(18) 0.54281(17) 0.50322(10) 0.0209(4) Uani 1 1 d . . . . .
O2 O 0.6431(2) 0.73347(18) 0.41085(10) 0.0231(4) Uani 1 1 d . . . . .
O3 O 0.2030(2) 1.21169(18) 0.43544(11) 0.0260(4) Uani 1 1 d . . . . .
O4 O 0.0426(2) 1.20559(18) 0.53091(10) 0.0243(4) Uani 1 1 d . . . . .
O5 O 0.0847(3) 0.7600(2) 0.69719(17) 0.0623(8) Uani 1 1 d . . . . .
O6 O 0.26388(19) 0.54459(18) 0.67970(11) 0.0240(4) Uani 1 1 d . . . . .
O7 O 1.02005(18) 0.51610(16) 0.57397(9) 0.0173(4) Uani 1 1 d D . . . .
H7 H 0.955(2) 0.5956(12) 0.5848(11) 0.026 Uiso 1 1 d D U . . .
C1 C 0.4632(3) 0.7589(3) 0.51007(13) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.4049(3) 0.6862(2) 0.56891(14) 0.0184(5) Uani 1 1 d . . . . .
H2 H 0.458910 0.584368 0.586152 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2678(3) 0.7622(2) 0.60254(14) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.1907(3) 0.9120(2) 0.57733(14) 0.0209(5) Uani 1 1 d . . . . .
H4 H 0.097292 0.964402 0.600443 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2485(3) 0.9857(2) 0.51881(14) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.3861(3) 0.9084(2) 0.48483(14) 0.0190(5) Uani 1 1 d . . . . .
H6 H 0.426555 0.957686 0.444778 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6080(3) 0.6729(2) 0.47257(14) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.1974(3) 0.6854(3) 0.66452(17) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.1601(3) 1.1469(2) 0.49207(14) 0.0198(5) Uani 1 1 d . . . . .
N1 N 0.7979(3) 0.3443(3) 0.63158(18) 0.0170(4) Uani 0.6723(15) 1 d D U P A 1
C10 C 0.7741(4) 0.2185(4) 0.6380(2) 0.0192(5) Uani 0.6723(15) 1 d D U P A 1
H10 H 0.820502 0.155338 0.602436 0.023 Uiso 0.6723(15) 1 calc R U P A 1
C11 C 0.6857(4) 0.1761(4) 0.6934(2) 0.0243(5) Uani 0.6723(15) 1 d D U P A 1
H11 H 0.669980 0.087341 0.694606 0.029 Uiso 0.6723(15) 1 calc R U P A 1
C12 C 0.6195(4) 0.2649(4) 0.7480(2) 0.0223(5) Uani 0.6723(15) 1 d D U P A 1
C13 C 0.6481(4) 0.3925(4) 0.7421(2) 0.0258(5) Uani 0.6723(15) 1 d D U P A 1
H13 H 0.605674 0.456361 0.777770 0.031 Uiso 0.6723(15) 1 calc R U P A 1
C14 C 0.7376(4) 0.4277(4) 0.6849(2) 0.0230(5) Uani 0.6723(15) 1 d D U P A 1
H14 H 0.757398 0.514589 0.683220 0.028 Uiso 0.6723(15) 1 calc R U P A 1
C15 C 0.5276(4) 0.2256(4) 0.8097(2) 0.0289(5) Uani 0.6723(15) 1 d D U P A 1
H15 H 0.486156 0.291915 0.844251 0.035 Uiso 0.6723(15) 1 calc R U P A 1
C16 C 0.4980(4) 0.1029(4) 0.8208(2) 0.0306(5) Uani 0.6723(15) 1 d D U P A 1
H16 H 0.538261 0.039643 0.784743 0.037 Uiso 0.6723(15) 1 calc R U P A 1
C17 C 0.4103(4) 0.0539(5) 0.8824(2) 0.0365(6) Uani 0.6723(15) 1 d D U P A 1
C18 C 0.3893(5) -0.0741(6) 0.8817(3) 0.0473(6) Uani 0.6723(15) 1 d D U P A 1
H18 H 0.432155 -0.128841 0.842414 0.057 Uiso 0.6723(15) 1 calc R U P A 1
C19 C 0.3078(5) -0.1247(6) 0.9367(3) 0.0490(6) Uani 0.6723(15) 1 d D U P A 1
H19 H 0.292890 -0.212462 0.933696 0.059 Uiso 0.6723(15) 1 calc R U P A 1
C20 C 0.2457(5) -0.0515(5) 0.9971(3) 0.0423(5) Uani 0.6723(15) 1 d D U P A 1
C21 C 0.2666(5) 0.0773(6) 0.9993(3) 0.0475(6) Uani 0.6723(15) 1 d D U P A 1
H21 H 0.226027 0.129993 1.039558 0.057 Uiso 0.6723(15) 1 calc R U P A 1
C22 C 0.3485(5) 0.1308(5) 0.9416(3) 0.0454(6) Uani 0.6723(15) 1 d D U P A 1
H22 H 0.361614 0.219939 0.943171 0.054 Uiso 0.6723(15) 1 calc R U P A 1
C23 C 0.1575(4) -0.1078(5) 1.0535(2) 0.0354(5) Uani 0.6723(15) 1 d D U P A 1
H23 H 0.148236 -0.195503 1.045241 0.042 Uiso 0.6723(15) 1 calc R U P A 1
C24 C 0.0863(4) -0.0571(4) 1.1160(2) 0.0300(5) Uani 0.6723(15) 1 d D U P A 1
H24 H 0.090235 0.031583 1.126072 0.036 Uiso 0.6723(15) 1 calc R U P A 1
C25 C 0.0038(4) -0.1287(4) 1.16900(19) 0.0190(5) Uani 0.6723(15) 1 d D U P A 1
C26 C 0.0013(4) -0.2622(4) 1.1586(2) 0.0242(5) Uani 0.6723(15) 1 d D U P A 1
H26 H 0.046916 -0.302983 1.115333 0.029 Uiso 0.6723(15) 1 calc R U P A 1
C27 C -0.0675(4) -0.3362(4) 1.2110(2) 0.0222(5) Uani 0.6723(15) 1 d D U P A 1
H27 H -0.070321 -0.425914 1.201787 0.027 Uiso 0.6723(15) 1 calc R U P A 1
C28 C -0.0723(4) -0.0718(4) 1.2319(2) 0.0211(5) Uani 0.6723(15) 1 d D U P A 1
H28 H -0.078549 0.021485 1.240248 0.025 Uiso 0.6723(15) 1 calc R U P A 1
C29 C -0.1387(4) -0.1516(4) 1.2821(2) 0.0228(5) Uani 0.6723(15) 1 d D U P A 1
H29 H -0.192236 -0.110159 1.323786 0.027 Uiso 0.6723(15) 1 calc R U P A 1
N2 N -0.1300(3) -0.2865(3) 1.27391(16) 0.0151(4) Uani 0.6723(15) 1 d D U P A 1
N1' N 0.8110(7) 0.3137(6) 0.6283(3) 0.0171(5) Uani 0.3277(15) 1 d D U P A 2
C10' C 0.7999(8) 0.1847(7) 0.6253(4) 0.0189(6) Uani 0.3277(15) 1 d D U P A 2
H10' H 0.846494 0.133879 0.585059 0.023 Uiso 0.3277(15) 1 calc R U P A 2
C11' C 0.7226(8) 0.1247(8) 0.6790(4) 0.0241(6) Uani 0.3277(15) 1 d D U P A 2
H11' H 0.722505 0.030264 0.677373 0.029 Uiso 0.3277(15) 1 calc R U P A 2
C12' C 0.6439(7) 0.2012(7) 0.7362(4) 0.0219(6) Uani 0.3277(15) 1 d D U P A 2
C13' C 0.6521(8) 0.3354(7) 0.7369(4) 0.0256(6) Uani 0.3277(15) 1 d D U P A 2
H13' H 0.604061 0.389767 0.775715 0.031 Uiso 0.3277(15) 1 calc R U P A 2
C14' C 0.7311(8) 0.3916(8) 0.6805(4) 0.0228(6) Uani 0.3277(15) 1 d D U P A 2
H14' H 0.728152 0.488052 0.679024 0.027 Uiso 0.3277(15) 1 calc R U P A 2
C15' C 0.5578(8) 0.1350(9) 0.7900(4) 0.0281(6) Uani 0.3277(15) 1 d D U P A 2
H15' H 0.552616 0.046428 0.780395 0.034 Uiso 0.3277(15) 1 calc R U P A 2
C16' C 0.4864(8) 0.1847(9) 0.8506(4) 0.0299(6) Uani 0.3277(15) 1 d D U P A 2
H16' H 0.490799 0.273294 0.860682 0.036 Uiso 0.3277(15) 1 calc R U P A 2
C17' C 0.4015(8) 0.1158(8) 0.9034(4) 0.0350(6) Uani 0.3277(15) 1 d D U P A 2
C18' C 0.3764(9) -0.0077(9) 0.8973(5) 0.0461(6) Uani 0.3277(15) 1 d D U P A 2
H18' H 0.416563 -0.057055 0.855900 0.055 Uiso 0.3277(15) 1 calc R U P A 2
C19' C 0.2925(10) -0.0617(11) 0.9514(5) 0.0480(6) Uani 0.3277(15) 1 d D U P A 2
H19' H 0.274324 -0.146953 0.946265 0.058 Uiso 0.3277(15) 1 calc R U P A 2
C20' C 0.2359(9) 0.0070(8) 1.0120(4) 0.0416(6) Uani 0.3277(15) 1 d D U P A 2
C21' C 0.2608(10) 0.1316(9) 1.0192(5) 0.0470(6) Uani 0.3277(15) 1 d D U P A 2
H21' H 0.221645 0.179915 1.061091 0.056 Uiso 0.3277(15) 1 calc R U P A 2
C22' C 0.3437(10) 0.1855(9) 0.9647(5) 0.0443(6) Uani 0.3277(15) 1 d D U P A 2
H22' H 0.361157 0.271327 0.969344 0.053 Uiso 0.3277(15) 1 calc R U P A 2
C23' C 0.15239(14) -0.02287(11) 1.0769(4) 0.0376(6) Uani 0.3277(15) 1 d D U P A
2
H23' H 0.138124 0.037182 1.114303 0.045 Uiso 0.3277(15) 1 calc R U P A 2
C24' C 0.09209(14) -0.12638(11) 1.0908(4) 0.0325(6) Uani 0.3277(15) 1 d D U P A
2
H24' H 0.104057 -0.181082 1.051199 0.039 Uiso 0.3277(15) 1 calc R U P A 2
C25' C 0.0127(8) -0.1696(7) 1.1547(4) 0.0190(6) Uani 0.3277(15) 1 d D U P A 2
C26' C -0.0116(8) -0.2966(7) 1.1516(4) 0.0242(6) Uani 0.3277(15) 1 d D U P A 2
H26' H 0.025769 -0.347240 1.110391 0.029 Uiso 0.3277(15) 1 calc R U P A 2
C27' C -0.0899(8) -0.3501(8) 1.2083(4) 0.0221(6) Uani 0.3277(15) 1 d D U P A 2
H27' H -0.099173 -0.441093 1.207144 0.027 Uiso 0.3277(15) 1 calc R U P A 2
C28' C -0.0445(8) -0.0989(7) 1.2151(4) 0.0210(6) Uani 0.3277(15) 1 d D U P A 2
H28' H -0.030641 -0.011003 1.218958 0.025 Uiso 0.3277(15) 1 calc R U P A 2
C29' C -0.1221(9) -0.1573(7) 1.2701(4) 0.0229(6) Uani 0.3277(15) 1 d D U P A 2
H29' H -0.154891 -0.111773 1.313319 0.027 Uiso 0.3277(15) 1 calc R U P A 2
N2' N -0.1533(6) -0.2767(6) 1.2648(3) 0.0150(5) Uani 0.3277(15) 1 d D U P A 2
O1W O 0.4079(4) 1.1718(4) 0.3163(2) 0.0526(10) Uani 0.7 1 d D . P B 1
H1WA H 0.3499(8) 1.1336(9) 0.3006(10) 0.079 Uiso 0.7 1 d D U P C 1
H1WB H 0.4647(9) 1.1868(13) 0.2794(6) 0.079 Uiso 0.7 1 d D U P D 1
O2W O 0.1486(9) 1.2762(6) 0.2033(4) 0.052(2) Uiso 0.3 1 d D . P E 1
H2WA H 0.1823(18) 1.2642(13) 0.2478(4) 0.078 Uiso 0.3 1 d D U P F 1
H2WB H 0.1501(18) 1.1946(8) 0.1948(6) 0.078 Uiso 0.3 1 d D U P G 1
O3W O -0.0424(8) 1.5072(11) -0.0031(5) 0.058(3) Uiso 0.25 1 d D . P H 1
H3WA H -0.0205(15) 1.453(2) 0.0400(5) 0.087 Uiso 0.25 1 d D U P I 1
H3WB H -0.1299(9) 1.512(2) -0.0175(6) 0.087 Uiso 0.25 1 d D U P J 1
O4W O -0.3536(6) 1.4204(7) 0.1701(4) 0.0444(18) Uiso 0.3 1 d D . P K 1
H4WA H -0.2584(7) 1.3965(17) 0.1603(14) 0.067 Uiso 0.3 1 d D U P L 1
H4WB H -0.3912(9) 1.3757(10) 0.1455(7) 0.067 Uiso 0.3 1 d D U P M 1
O5W O -0.3629(8) 1.4984(11) -0.0093(4) 0.056(3) Uiso 0.25 1 d D . P N 1
H5WA H -0.4443(12) 1.540(4) -0.0365(5) 0.084 Uiso 0.25 1 d D U P O 1
H5WB H -0.387(2) 1.470(3) 0.0349(4) 0.084 Uiso 0.25 1 d D U P P 1
O6W O 0.0056(9) 1.3404(12) 0.1239(5) 0.065(4) Uiso 0.2 1 d D . P Q 1
H6WA H -0.0043(16) 1.3860(17) 0.0787(5) 0.098 Uiso 0.2 1 d D U P R 1
H6WB H -0.0808(9) 1.3342(16) 0.1367(7) 0.098 Uiso 0.2 1 d D U P S 1
O7W O 0.2293(7) 1.2066(6) 0.2848(4) 0.061(2) Uiso 0.35 1 d D . P T 2
H7WA H 0.1690(11) 1.1729(8) 0.2678(7) 0.091 Uiso 0.35 1 d D U P U 2
H7WB H 0.175(2) 1.2857(8) 0.3005(7) 0.091 Uiso 0.35 1 d D U P V 2
O8W O -0.4768(7) 1.5818(9) -0.0875(4) 0.062(2) Uiso 0.3 1 d D . P W 2
H8WA H -0.4235(10) 1.546(4) -0.0470(5) 0.093 Uiso 0.3 1 d D U P X 2
H8WB H -0.5634(7) 1.5724(18) -0.0808(11) 0.093 Uiso 0.3 1 d D U P Y 2
O9W O 0.0112(7) 1.2803(7) 0.1778(6) 0.051(2) Uiso 0.25 1 d D . P Z 2
H9WA H 0.1066(7) 1.2645(12) 0.171(3) 0.077 Uiso 0.25 1 d D U P A 2
H9WB H -0.0024(10) 1.2016(8) 0.176(2) 0.077 Uiso 0.25 1 d D U P B 2
O10W O -0.1156(13) 1.4062(13) 0.0794(7) 0.064(3) Uiso 0.25 1 d . . P C 2
H H -0.54(2) 1.64(2) 0.151(12) 0.096 Uiso 0.25 1 d . U P D 2
HA H 0.86(2) 1.67(2) -0.213(12) 0.096 Uiso 0.25 1 d . U P E 2
O11W O -0.2931(15) 1.5406(14) -0.0296(8) 0.052(3) Uiso 0.2 1 d . . P F 2
HB H -0.71(3) 1.59(3) 0.294(14) 0.079 Uiso 0.2 1 d . U P G 2
HC H -0.20(3) 1.25(2) -0.006(14) 0.079 Uiso 0.2 1 d . U P H 2
O13W O -0.1623(17) 1.6479(17) -0.1124(9) 0.067(4) Uiso 0.2 1 d . . P I 2
HD H 0.02(3) 1.68(3) 0.070(16) 0.100 Uiso 0.2 1 d . U P J 2
HE H -0.48(3) 1.79(3) -0.087(16) 0.100 Uiso 0.2 1 d . U P K 2
O15W O -0.2736(14) 1.3925(13) 0.1215(7) 0.064(3) Uiso 0.25 1 d . . P L 3
HF H -0.71(2) 1.01(2) 0.289(12) 0.096 Uiso 0.25 1 d . U P M 3
HG H -0.69(2) 1.65(2) 0.105(12) 0.096 Uiso 0.25 1 d . U P N 3
O16W O -0.4538(9) 1.4606(11) 0.0346(4) 0.050(3) Uiso 0.2 1 d D . P O 3
H16W H -0.439(2) 1.505(2) -0.0079(4) 0.075 Uiso 0.2 1 d D U P P 3
H15W H -0.3789(12) 1.445(3) 0.0641(5) 0.075 Uiso 0.2 1 d D U P Q 3
O17W O 0.2762(10) 1.3394(8) 0.1780(4) 0.062(4) Uiso 0.2 1 d D . P R 3
H17A H 0.3157(11) 1.4041(8) 0.1731(8) 0.093 Uiso 0.2 1 d D U P S 3
H17B H 0.2645(16) 1.3224(11) 0.1346(4) 0.093 Uiso 0.2 1 d D U P T 3
O18W O -0.0985(7) 1.4753(9) 0.0190(4) 0.058(2) Uiso 0.3 1 d D . P U 3
H18A H -0.1921(8) 1.484(3) 0.0166(10) 0.086 Uiso 0.3 1 d D U P V 3
H18B H -0.0559(12) 1.416(2) 0.0583(6) 0.086 Uiso 0.3 1 d D U P W 3
O19W O -0.1797(7) 1.5625(10) -0.0416(6) 0.055(3) Uiso 0.2 1 d D . P X 4
H19A H -0.0828(7) 1.5400(17) -0.0367(16) 0.082 Uiso 0.2 1 d D U P Y 4
H19B H -0.2062(10) 1.5040(11) -0.0094(8) 0.082 Uiso 0.2 1 d D U P Z 4
O20W O -0.2111(8) 1.4293(14) 0.0635(5) 0.072(4) Uiso 0.2 1 d D . P A 4
H20A H -0.2996(7) 1.427(2) 0.0750(11) 0.108 Uiso 0.2 1 d D U P B 4
H20B H -0.1567(10) 1.405(3) 0.1037(5) 0.108 Uiso 0.2 1 d D U P C 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 3.0842(6) 2_766 ?
Zn1 O1 2.0280(15) . ?
Zn1 O4 1.9824(16) 1_645 ?
Zn1 O7 2.1615(16) 2_766 ?
Zn1 O7 2.0026(18) . ?
Zn1 N1 2.097(3) . ?
Zn1 N1' 2.114(6) . ?
Zn2 O2 1.9709(17) . ?
Zn2 O6 1.9285(19) 2_666 ?
Zn2 O7 1.9651(15) 2_766 ?
Zn2 N2 1.984(3) 1_664 ?
Zn2 N2' 2.050(6) 1_664 ?
O1 C7 1.256(3) . ?
O2 C7 1.265(3) . ?
O3 C9 1.248(3) . ?
O4 C9 1.272(3) . ?
O5 C8 1.228(3) . ?
O6 C8 1.288(3) . ?
O7 H7 0.845(9) . ?
C1 C2 1.391(3) . ?
C1 C6 1.392(3) . ?
C1 C7 1.502(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 C4 1.393(3) . ?
C3 C8 1.515(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.400(3) . ?
C5 C9 1.506(3) . ?
C6 H6 0.9500 . ?
N1 C10 1.344(5) . ?
N1 C14 1.343(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(5) . ?
C12 C13 1.386(6) . ?
C12 C15 1.466(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C13 HB 0.9(3) 2_576 ?
C14 H14 0.9500 . ?
C14 HB 0.5(3) 2_576 ?
C15 H15 0.9500 . ?
C15 C16 1.338(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.476(6) . ?
C17 C18 1.369(7) . ?
C17 C22 1.397(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 C21 1.381(8) . ?
C20 C23 1.454(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.414(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.356(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.461(5) . ?
C25 C26 1.389(5) . ?
C25 C28 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 N2 1.338(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 N2 1.353(5) . ?
N1' C10' 1.343(9) . ?
N1' C14' 1.339(9) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.374(9) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.400(9) . ?
C12' C13' 1.375(10) . ?
C12' C15' 1.463(9) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.395(10) . ?
C13' HB 1.2(3) 2_576 ?
C14' H14' 0.9500 . ?
C14' HB 0.5(3) 2_576 ?
C15' H15' 0.9500 . ?
C15' C16' 1.325(10) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.460(10) . ?
C17' C18' 1.364(12) . ?
C17' C22' 1.386(11) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.388(11) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.370(11) . ?
C20' C21' 1.380(12) . ?
C20' C23' 1.429(9) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.388(11) . ?
C22' H22' 0.9500 . ?
C23' H23' 0.9500 . ?
C23' C24' 1.3395(10) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.435(8) . ?
C25' C26' 1.383(9) . ?
C25' C28' 1.376(9) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.381(9) . ?
C27' H27' 0.9500 . ?
C27' N2' 1.341(9) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.382(9) . ?
C29' H29' 0.9500 . ?
C29' N2' 1.351(9) . ?
O1W H1WA 0.854(9) . ?
O1W H1WB 0.861(8) . ?
O2W H2WA 0.850(8) . ?
O2W H2WB 0.850(8) . ?
O3W O3W 0.760(14) 2_585 ?
O3W H3WA 0.852(9) . ?
O3W H3WB 0.851(9) . ?
O4W H4WA 0.849(8) . ?
O4W H4WB 0.850(9) . ?
O5W H5WA 0.847(8) . ?
O5W H5WB 0.849(9) . ?
O6W H6WA 0.853(8) . ?
O6W H6WB 0.852(8) . ?
O7W H7WA 0.849(8) . ?
O7W H7WB 0.848(8) . ?
O8W H8WA 0.849(8) . ?
O8W H8WB 0.850(9) . ?
O9W H9WA 0.851(9) . ?
O9W H9WB 0.851(9) . ?
O11W H8WA 1.25(2) . ?
O15W H15W 1.354(14) . ?
O16W O16W 1.474(14) 2_485 ?
O16W H16W 0.850(9) . ?
O16W H15W 0.849(9) . ?
O17W H17A 0.850(8) . ?
O17W H17B 0.849(8) . ?
O18W H18A 0.849(9) . ?
O18W H18B 0.847(9) . ?
O19W H19A 0.851(8) . ?
O19W H19B 0.850(9) . ?
O20W H19B 1.404(15) . ?
O20W H20A 0.852(9) . ?
O20W H20B 0.851(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 104.68(5) . 2_766 ?
O1 Zn1 O7 89.68(6) . 2_766 ?
O1 Zn1 N1 83.16(9) . . ?
O1 Zn1 N1' 87.24(16) . . ?
O4 Zn1 Zn1 103.12(6) 1_645 2_766 ?
O4 Zn1 O1 136.90(8) 1_645 . ?
O4 Zn1 O7 109.58(7) 1_645 . ?
O4 Zn1 O7 90.77(7) 1_645 2_766 ?
O4 Zn1 N1 91.26(9) 1_645 . ?
O4 Zn1 N1' 83.51(15) 1_645 . ?
O7 Zn1 Zn1 40.26(5) 2_766 2_766 ?
O7 Zn1 Zn1 44.23(5) . 2_766 ?
O7 Zn1 O1 113.35(7) . . ?
O7 Zn1 O7 84.49(7) . 2_766 ?
O7 Zn1 N1 102.64(10) . . ?
O7 Zn1 N1' 107.51(19) . . ?
N1 Zn1 Zn1 146.63(9) . 2_766 ?
N1 Zn1 O7 171.43(10) . 2_766 ?
O2 Zn2 N2 106.15(10) . 1_664 ?
O2 Zn2 N2' 104.04(16) . 1_664 ?
O6 Zn2 O2 114.34(8) 2_666 . ?
O6 Zn2 O7 108.71(7) 2_666 2_766 ?
O6 Zn2 N2 112.21(11) 2_666 1_664 ?
O6 Zn2 N2' 107.79(18) 2_666 1_664 ?
O7 Zn2 O2 107.49(7) 2_766 . ?
O7 Zn2 N2 107.64(9) 2_766 1_664 ?
O7 Zn2 N2' 114.58(17) 2_766 1_664 ?
N2 Zn2 N2' 7.0(2) 1_664 1_664 ?
C7 O1 Zn1 138.14(17) . . ?
C7 O2 Zn2 112.99(14) . . ?
C9 O4 Zn1 133.76(16) . 1_465 ?
C8 O6 Zn2 125.68(18) . 2_666 ?
Zn1 O7 Zn1 95.50(7) . 2_766 ?
Zn1 O7 H7 101.9(13) 2_766 . ?
Zn1 O7 H7 107.7(15) . . ?
Zn2 O7 Zn1 110.44(7) 2_766 2_766 ?
Zn2 O7 Zn1 120.17(8) 2_766 . ?
Zn2 O7 H7 117.4(15) 2_766 . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 C7 119.1(2) . . ?
C6 C1 C7 120.4(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C8 121.6(2) . . ?
C4 C3 C8 119.0(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C9 119.3(2) . . ?
C6 C5 C9 121.1(2) . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 124.7(2) . . ?
O1 C7 C1 117.1(2) . . ?
O2 C7 C1 118.11(19) . . ?
O5 C8 O6 124.9(3) . . ?
O5 C8 C3 118.7(2) . . ?
O6 C8 C3 116.4(2) . . ?
O3 C9 O4 125.3(2) . . ?
O3 C9 C5 120.1(2) . . ?
O4 C9 C5 114.6(2) . . ?
C10 N1 Zn1 119.2(2) . . ?
C14 N1 Zn1 123.6(3) . . ?
C14 N1 C10 116.9(3) . . ?
N1 C10 H10 118.2 . . ?
N1 C10 C11 123.5(3) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C15 122.7(4) . . ?
C13 C12 C11 116.5(3) . . ?
C13 C12 C15 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 HB 121(10) . 2_576 ?
H13 C13 HB 119.0 . 2_576 ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 HB 3(10) . 2_576 ?
N1 C14 C13 122.8(4) . . ?
N1 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 HB 6(10) . 2_576 ?
H14 C14 HB 117.0 . 2_576 ?
C12 C15 H15 117.7 . . ?
C16 C15 C12 124.7(4) . . ?
C16 C15 H15 117.7 . . ?
C15 C16 H16 116.1 . . ?
C15 C16 C17 127.9(4) . . ?
C17 C16 H16 116.1 . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 C22 118.2(4) . . ?
C22 C17 C16 123.5(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.1(6) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C23 120.3(5) . . ?
C21 C20 C19 117.7(4) . . ?
C21 C20 C23 122.0(5) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.7(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C20 C23 H23 114.4 . . ?
C24 C23 C20 131.2(5) . . ?
C24 C23 H23 114.4 . . ?
C23 C24 H24 117.5 . . ?
C23 C24 C25 125.0(4) . . ?
C25 C24 H24 117.5 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 C28 116.7(3) . . ?
C28 C25 C24 123.8(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 118.7 . . ?
N2 C27 C26 122.7(4) . . ?
N2 C27 H27 118.7 . . ?
C25 C28 H28 120.0 . . ?
C29 C28 C25 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 118.8 . . ?
N2 C29 C28 122.4(3) . . ?
N2 C29 H29 118.8 . . ?
C27 N2 Zn2 122.7(3) . 1_446 ?
C27 N2 C29 117.5(3) . . ?
C29 N2 Zn2 119.7(2) . 1_446 ?
C10' N1' Zn1 118.2(5) . . ?
C14' N1' Zn1 121.2(5) . . ?
C14' N1' C10' 118.6(6) . . ?
N1' C10' H10' 119.3 . . ?
N1' C10' C11' 121.5(7) . . ?
C11' C10' H10' 119.3 . . ?
C10' C11' H11' 119.6 . . ?
C10' C11' C12' 120.7(7) . . ?
C12' C11' H11' 119.6 . . ?
C11' C12' C15' 118.4(7) . . ?
C13' C12' C11' 116.9(6) . . ?
C13' C12' C15' 124.6(7) . . ?
C12' C13' H13' 120.1 . . ?
C12' C13' C14' 119.8(7) . . ?
C14' C13' H13' 120.1 . . ?
N1' C14' C13' 122.0(7) . . ?
N1' C14' H14' 119.0 . . ?
C13' C14' H14' 119.0 . . ?
C12' C15' H15' 116.4 . . ?
C16' C15' C12' 127.2(8) . . ?
C16' C15' H15' 116.4 . . ?
C15' C16' H16' 117.0 . . ?
C15' C16' C17' 125.9(8) . . ?
C17' C16' H16' 117.0 . . ?
C18' C17' C16' 126.1(8) . . ?
C18' C17' C22' 119.1(7) . . ?
C22' C17' C16' 114.8(8) . . ?
C17' C18' H18' 119.8 . . ?
C17' C18' C19' 120.4(9) . . ?
C19' C18' H18' 119.8 . . ?
C18' C19' H19' 119.8 . . ?
C20' C19' C18' 120.4(10) . . ?
C20' C19' H19' 119.8 . . ?
C19' C20' C21' 119.9(8) . . ?
C19' C20' C23' 134.0(8) . . ?
C21' C20' C23' 106.1(7) . . ?
C20' C21' H21' 120.4 . . ?
C20' C21' C22' 119.3(9) . . ?
C22' C21' H21' 120.4 . . ?
C17' C22' C21' 120.8(9) . . ?
C17' C22' H22' 119.6 . . ?
C21' C22' H22' 119.6 . . ?
C20' C23' H23' 116.5 . . ?
C24' C23' C20' 127.0(7) . . ?
C24' C23' H23' 116.5 . . ?
C23' C24' H24' 114.2 . . ?
C23' C24' C25' 131.6(7) . . ?
C25' C24' H24' 114.2 . . ?
C26' C25' C24' 113.5(6) . . ?
C28' C25' C24' 128.4(6) . . ?
C28' C25' C26' 118.0(6) . . ?
C25' C26' H26' 119.9 . . ?
C27' C26' C25' 120.3(7) . . ?
C27' C26' H26' 119.9 . . ?
C26' C27' H27' 119.2 . . ?
N2' C27' C26' 121.6(7) . . ?
N2' C27' H27' 119.2 . . ?
C25' C28' H28' 120.4 . . ?
C25' C28' C29' 119.2(7) . . ?
C29' C28' H28' 120.4 . . ?
C28' C29' H29' 118.7 . . ?
N2' C29' C28' 122.6(7) . . ?
N2' C29' H29' 118.7 . . ?
C27' N2' C29' 117.8(6) . . ?
H1WA O1W H1WB 107.3(12) . . ?
H2WA O2W H2WB 108.6(11) . . ?
O3W O3W H3WA 76.3(17) 2_585 . ?
O3W O3W H3WB 168(2) 2_585 . ?
H3WA O3W H3WB 108.1(14) . . ?
H4WA O4W H4WB 108.6(14) . . ?
H5WA O5W H5WB 109.1(14) . . ?
H6WA O6W H6WB 107.9(12) . . ?
H7WA O7W H7WB 108.9(13) . . ?
H8WA O8W H8WB 108.8(14) . . ?
H9WA O9W H9WB 108.3(14) . . ?
O16W O16W H16W 43.7(15) 2_485 . ?
O16W O16W H15W 150(2) 2_485 . ?
H16W O16W H15W 108.7(15) . . ?
H17A O17W H17B 108.6(13) . . ?
H18A O18W H18B 109.1(14) . . ?
H19A O19W H19B 108.5(14) . . ?
H19B O20W H20A 113.7(14) . . ?
H19B O20W H20B 135.7(18) . . ?
H20A O20W H20B 108.2(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O2W 0.854(9) 2.463(14) 2.988(8) 120.5(9) . yes
O2W H2WA O1W 0.850(8) 2.279(13) 2.988(8) 141.1(14) . yes
O4W H4WA O6W 0.849(8) 2.399(12) 3.246(9) 176(2) . yes
O5W H5WB O4W 0.849(9) 2.415(11) 3.194(10) 153(2) . yes
O6W H6WA O3W 0.853(8) 1.697(12) 2.539(11) 168.5(18) . yes
O6W H6WB O4W 0.852(8) 2.444(9) 3.246(9) 157.2(16) . yes
O7W H7WA O9W 0.849(8) 2.095(13) 2.677(11) 125.3(10) . yes
O8W H8WA O11W 0.849(8) 1.25(2) 1.922(15) 131(2) . yes
O9W H9WA O7W 0.851(9) 2.27(5) 2.677(11) 109(5) . yes
O16W H15W O15W 0.849(9) 1.354(14) 2.183(14) 164(3) . yes
O18W H18A O15W 0.849(9) 2.19(2) 2.647(15) 113.5(14) . yes
O19W H19B O20W 0.850(9) 1.404(15) 2.198(13) 153.8(19) . yes

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 C7 O2 52.4(4) . . . . ?
Zn1 O1 C7 C1 -131.3(2) . . . . ?
Zn1 O4 C9 O3 -11.8(4) 1_465 . . . ?
Zn1 O4 C9 C5 169.01(18) 1_465 . . . ?
Zn1 N1 C10 C11 -169.8(3) . . . . ?
Zn1 N1 C14 C13 169.6(3) . . . . ?
Zn1 N1' C10' C11' -171.0(5) . . . . ?
Zn1 N1' C14' C13' 171.2(6) . . . . ?
Zn2 O2 C7 O1 10.9(3) . . . . ?
Zn2 O2 C7 C1 -165.38(18) . . . . ?
Zn2 O6 C8 O5 82.7(4) 2_666 . . . ?
Zn2 O6 C8 C3 -98.6(3) 2_666 . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C8 177.4(2) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C1 C7 O1 -9.7(4) . . . . ?
C2 C1 C7 O2 166.8(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C8 O5 172.9(3) . . . . ?
C2 C3 C8 O6 -5.8(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C9 178.8(2) . . . . ?
C4 C3 C8 O5 -8.9(4) . . . . ?
C4 C3 C8 O6 172.3(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C9 O3 -173.7(3) . . . . ?
C4 C5 C9 O4 5.5(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C7 O1 172.1(2) . . . . ?
C6 C1 C7 O2 -11.3(4) . . . . ?
C6 C5 C9 O3 5.1(4) . . . . ?
C6 C5 C9 O4 -175.7(2) . . . . ?
C7 C1 C2 C3 -177.5(2) . . . . ?
C7 C1 C6 C5 177.9(2) . . . . ?
C8 C3 C4 C5 -177.7(2) . . . . ?
C9 C5 C6 C1 -178.8(2) . . . . ?
N1 C10 C11 C12 -1.8(5) . . . . ?
C10 N1 C14 C13 -3.3(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C15 -178.4(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C12 C15 C16 0.3(6) . . . . ?
C12 C13 C14 N1 1.7(6) . . . . ?
C12 C15 C16 C17 178.3(4) . . . . ?
C13 C12 C15 C16 -178.1(4) . . . . ?
C14 N1 C10 C11 3.4(5) . . . . ?
C15 C12 C13 C14 178.5(3) . . . . ?
C15 C16 C17 C18 177.9(4) . . . . ?
C15 C16 C17 C22 -2.6(7) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C16 C17 C22 C21 -179.5(4) . . . . ?
C17 C18 C19 C20 -1.8(7) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
C18 C19 C20 C21 1.2(7) . . . . ?
C18 C19 C20 C23 179.0(4) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C19 C20 C23 C24 -179.6(4) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C20 C23 C24 C25 -178.5(4) . . . . ?
C21 C20 C23 C24 -1.9(7) . . . . ?
C22 C17 C18 C19 1.1(7) . . . . ?
C23 C20 C21 C22 -177.7(4) . . . . ?
C23 C24 C25 C26 3.1(5) . . . . ?
C23 C24 C25 C28 -178.2(4) . . . . ?
C24 C25 C26 C27 175.7(3) . . . . ?
C24 C25 C28 C29 -175.6(3) . . . . ?
C25 C26 C27 N2 -1.8(5) . . . . ?
C25 C28 C29 N2 1.6(6) . . . . ?
C26 C25 C28 C29 3.2(5) . . . . ?
C26 C27 N2 Zn2 -169.8(3) . . . 1_446 ?
C26 C27 N2 C29 6.6(5) . . . . ?
C28 C25 C26 C27 -3.1(5) . . . . ?
C28 C29 N2 Zn2 170.0(3) . . . 1_446 ?
C28 C29 N2 C27 -6.5(5) . . . . ?
N1' C10' C11' C12' 4.3(11) . . . . ?
C10' N1' C14' C13' 7.7(11) . . . . ?
C10' C11' C12' C13' -1.9(10) . . . . ?
C10' C11' C12' C15' 177.4(7) . . . . ?
C11' C12' C13' C14' 2.5(10) . . . . ?
C11' C12' C15' C16' 174.6(7) . . . . ?
C12' C13' C14' N1' -5.6(11) . . . . ?
C12' C15' C16' C17' -179.9(7) . . . . ?
C13' C12' C15' C16' -6.2(12) . . . . ?
C14' N1' C10' C11' -7.0(10) . . . . ?
C15' C12' C13' C14' -176.7(7) . . . . ?
C15' C16' C17' C18' -2.8(13) . . . . ?
C15' C16' C17' C22' 176.8(8) . . . . ?
C16' C17' C18' C19' -179.6(7) . . . . ?
C16' C17' C22' C21' -180.0(7) . . . . ?
C17' C18' C19' C20' -1.0(13) . . . . ?
C18' C17' C22' C21' -0.3(12) . . . . ?
C18' C19' C20' C21' 0.6(12) . . . . ?
C18' C19' C20' C23' -177.4(8) . . . . ?
C19' C20' C21' C22' -0.1(12) . . . . ?
C19' C20' C23' C24' -7.8(12) . . . . ?
C20' C21' C22' C17' 0.0(12) . . . . ?
C20' C23' C24' C25' 177.0(5) . . . . ?
C21' C20' C23' C24' 174.0(5) . . . . ?
C22' C17' C18' C19' 0.8(12) . . . . ?
C23' C20' C21' C22' 178.4(7) . . . . ?
C23' C24' C25' C26' -171.0(4) . . . . ?
C23' C24' C25' C28' 11.4(10) . . . . ?
C24' C25' C26' C27' -178.5(6) . . . . ?
C24' C25' C28' C29' 178.0(6) . . . . ?
C25' C26' C27' N2' 4.5(11) . . . . ?
C25' C28' C29' N2' -4.3(11) . . . . ?
C26' C25' C28' C29' 0.4(10) . . . . ?
C26' C27' N2' Zn2 -161.0(6) . . . 1_446 ?
C26' C27' N2' C29' -8.0(10) . . . . ?
C28' C25' C26' C27' -0.5(10) . . . . ?
C28' C29' N2' Zn2 158.2(5) . . . 1_446 ?
C28' C29' N2' C27' 8.0(10) . . . . ?

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

data_363
_database_code_depnum_ccdc_archive 'CCDC 2258572'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H20 N2 O7 Zn2, H7.7 O3.85'
_chemical_formula_sum            'C29 H27.70 N2 O10.85 Zn2'
_chemical_formula_weight         708.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7170(10)
_cell_length_b                   9.9589(12)
_cell_length_c                   19.6815(14)
_cell_angle_alpha                78.835(9)
_cell_angle_beta                 84.141(9)
_cell_angle_gamma                69.710(11)
_cell_volume                     1571.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4330
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.40236
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10747
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.026
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_temperature      233.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4344
_reflns_number_total             6160
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.3068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB = O3W-H3WA = O3W-H3WB
 0.85 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB = H3WA-H3WB
 1.38 with sigma of 0.01
 O4W-H4WA = O4W-H4WB = O5W-H5WA = O5W-H5WB = O6W-H6W = O6W-H2WC
 0.85 with sigma of 0.01
 H4WA-H4WB = H5WA-H5WB = H6W-H2WC
 1.38 with sigma of 0.01
 O7W-H2W = O7W-H1W = O8W-H8WA = O8W-H8WB = O9W-H8WC = O9W-H8WD
 0.85 with sigma of 0.01
 H2W-H1W = H8WA-H8WB = H8WC-H8WD
 1.38 with sigma of 0.01
 O10W-H6WA = O10W-H10W = O11W-H11W = O11W-H5W = O12W-H4WC = O12W-H4WD
 0.85 with sigma of 0.01
 H6WA-H10W = H11W-H5W = H4WC-H4WD
 1.38 with sigma of 0.01
 O13W-H13W = O13W-H3W = O14W-H3WC = O14W-H14W = O15W-H15A = O15W-H15B
 0.85 with sigma of 0.01
 H13W-H3W = H3WC-H14W = H15A-H15B
 1.38 with sigma of 0.01
 O16W-H16A = O16W-H16B
 0.85 with sigma of 0.01
 H16A-H16B
 1.38 with sigma of 0.01
 C12'-C15' = C16'-C17' = C20'-C23' = C24'-C25'
 1.49 with sigma of 0.01
 C121-C151 = C161-C171 = C201-C231 = C241-C251
 1.49 with sigma of 0.01
 C18-C19
 1.38 with sigma of 0.01
 C15'-C16' = C151-C161 = C23'-C24' = C231-C241
 1.55 with sigma of 0.01
 C15'-C24'_$1 = C16'-C23'_$1
 1.57 with sigma of 0.01
 C151-C241_$1 = C161-C231_$1
 1.57 with sigma of 0.01
 C24'-C26' \\sim C24'-C28'
 with sigma of 0.01
3. Restrained planarity
 C171, C181, C191, C201, C211, C221
 with sigma of 0.01
 N1, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24,
  C25, C26, C27, C28, C29, N2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim N1' \\sim N11: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C10 \\sim C10' \\sim C101: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C11 \\sim C11' \\sim C111: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C12 \\sim C12' \\sim C121: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C13 \\sim C13' \\sim C131: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C14 \\sim C14' \\sim C141: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C15 \\sim C15' \\sim C151 \\sim C16 \\sim C16' \\sim C161 \\sim C23 \\sim C23'
\\sim C231 \\sim C24 \\sim C24' \\sim C241: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C17 \\sim C17' \\sim C171: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C18 \\sim C18' \\sim C181: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C19 \\sim C19' \\sim C191: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C20 \\sim C20' \\sim C201: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C21 \\sim C21' \\sim C211: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C22 \\sim C22' \\sim C221: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C23 \\sim C23' \\sim C231: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C24 \\sim C24' \\sim C241: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C25 \\sim C25' \\sim C251: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C26 \\sim C26' \\sim C261: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C27 \\sim C27' \\sim C271: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C28 \\sim C28' \\sim C281: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C29 \\sim C29' \\sim C291: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N2 \\sim N2' \\sim N21: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
5. Same fragment restrains
{N1, C10, C11, C12, C13, C14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1', C10', C11', C12', C13', C14'}
{C17, C18, C19, C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C171, C181, C191, C201, C211, C221}
{C25, C26, C27, C28, C29, N2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C251, C261, C271, C281, C291, N21}
{C17, C18, C19, C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C17', C18', C19', C20', C21', C22'}
{C25, C26, C27, C28, C29, N2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C25', C26', C27', C28', C29', N2'}
{N1, C10, C11, C12, C13, C14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11, C101, C111, C121, C131, C141}
6. Others
 1*[Sof(N1)+Sof(C10)+Sof(H10)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(C13)+Sof(H13)+
 Sof(C14)+Sof(H14)+Sof(C15)+Sof(H15)+Sof(C16)+Sof(H16)+Sof(C17)+Sof(C18)+
 Sof(H18)+Sof(C19)+Sof(H19)+Sof(C20)+Sof(C21)+Sof(H21)+Sof(C22)+Sof(H22)+
 Sof(C23)+Sof(H23)+Sof(C24)+Sof(H24)+Sof(C25)+Sof(C26)+Sof(H26)+Sof(C27)+
 Sof(H27)+Sof(C28)+Sof(H28)+Sof(C29)+Sof(H29)+Sof(N2)]+1*[Sof(N1')+Sof(C10')+
 Sof(H10')+Sof(C11')+Sof(H11')+Sof(C12')+Sof(C13')+Sof(H13')+Sof(C14')+
 Sof(H14')+Sof(C15')+Sof(H15')+Sof(C16')+Sof(H16')+Sof(C17')+Sof(C18')+
 Sof(H18')+Sof(C19')+Sof(H19')+Sof(C20')+Sof(C21')+Sof(H21')+Sof(C22')+
 Sof(H22')+Sof(C23')+Sof(H23')+Sof(C24')+Sof(H24')+Sof(C25')+Sof(C26')+
 Sof(H26')+Sof(C27')+Sof(H27')+Sof(C28')+Sof(H28')+Sof(C29')+Sof(H29')+
 Sof(N2')]+1*[Sof(N11)+Sof(C101)+Sof(H101)+Sof(C111)+Sof(H111)+Sof(C121)+
 Sof(C131)+Sof(H131)+Sof(C141)+Sof(H141)+Sof(C151)+Sof(H151)+Sof(C161)+
 Sof(H161)+Sof(C171)+Sof(C181)+Sof(H181)+Sof(C191)+Sof(H191)+Sof(C201)+
 Sof(C211)+Sof(H211)+Sof(C221)+Sof(H221)+Sof(C231)+Sof(H231)+Sof(C241)+
 Sof(H241)+Sof(C251)+Sof(C261)+Sof(H261)+Sof(C271)+Sof(H271)+Sof(C281)+
 Sof(H281)+Sof(C291)+Sof(H291)+Sof(N21)]=1 with esd of 0.0001
 Sof(N1)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(N2)=FVAR(1)
 Sof(N1')=Sof(C10')=Sof(H10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(C13')=
 Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15')=Sof(C16')=Sof(H16')=
 Sof(C17')=Sof(C18')=Sof(H18')=Sof(C19')=Sof(H19')=Sof(C20')=Sof(C21')=
 Sof(H21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(H24')=
 Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=Sof(H27')=Sof(C28')=Sof(H28')=
 Sof(C29')=Sof(H29')=Sof(N2')=FVAR(2)
 Sof(N11)=Sof(C101)=Sof(H101)=Sof(C111)=Sof(H111)=Sof(C121)=Sof(C131)=
 Sof(H131)=Sof(C141)=Sof(H141)=Sof(C151)=Sof(H151)=Sof(C161)=Sof(H161)=
 Sof(C171)=Sof(C181)=Sof(H181)=Sof(C191)=Sof(H191)=Sof(C201)=Sof(C211)=
 Sof(H211)=Sof(C221)=Sof(H221)=Sof(C231)=Sof(H231)=Sof(C241)=Sof(H241)=
 Sof(C251)=Sof(C261)=Sof(H261)=Sof(C271)=Sof(H271)=Sof(C281)=Sof(H281)=
 Sof(C291)=Sof(H291)=Sof(N21)=FVAR(3)
 Fixed Sof: O1W(0.3) H1WA(0.3) H1WB(0.3) O2W(0.3) H2WA(0.3) H2WB(0.3)
 O3W(0.25) H3WA(0.25) H3WB(0.25) O4W(0.2) H4WA(0.2) H4WB(0.2) O5W(0.25)
 H5WA(0.25) H5WB(0.25) O6W(0.25) H6W(0.25) H2WC(0.25) O7W(0.3) H2W(0.3)
 H1W(0.3) O8W(0.3) H8WA(0.3) H8WB(0.3) O9W(0.2) H8WC(0.2) H8WD(0.2) O10W(0.25)
 H6WA(0.25) H10W(0.25) O11W(0.2) H11W(0.2) H5W(0.2) O12W(0.2) H4WC(0.2)
 H4WD(0.2) O13W(0.25) H13W(0.25) H3W(0.25) O14W(0.2) H3WC(0.2) H14W(0.2)
 O15W(0.2) H15A(0.2) H15B(0.2) O16W(0.2) H16A(0.2) H16B(0.2)
7.a Ternary CH refined with riding coordinates:
 C15'(H15'), C16'(H16'), C23'(H23'), C24'(H24'), C151(H151), C161(H161),
 C231(H231), C241(H241)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C10'(H10'), C11'(H11'), C13'(H13'), C14'(H14'),
 C18'(H18'), C19'(H19'), C21'(H21'), C22'(H22'), C26'(H26'), C27'(H27'),
 C28'(H28'), C29'(H29'), C101(H101), C111(H111), C131(H131), C141(H141),
 C181(H181), C191(H191), C211(H211), C221(H221), C261(H261), C271(H271),
 C281(H281), C291(H291)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.89041(7) 0.41088(6) 0.53250(3) 0.04046(17) Uani 1 1 d . . . . .
Zn2 Zn 0.81379(8) 0.58223(6) 0.36442(3) 0.04298(17) Uani 1 1 d . . . . .
O1 O 0.6662(4) 0.5440(4) 0.5020(2) 0.0510(10) Uani 1 1 d . . . . .
O2 O 0.6365(5) 0.7220(4) 0.4118(2) 0.0545(10) Uani 1 1 d . . . . .
O3 O 0.1979(5) 1.2079(4) 0.4389(2) 0.0567(10) Uani 1 1 d . . . . .
O4 O 0.0342(5) 1.2082(3) 0.5331(2) 0.0552(10) Uani 1 1 d . . . . .
O5 O 0.0824(8) 0.7764(5) 0.7049(3) 0.1007(18) Uani 1 1 d . . . . .
O6 O 0.2255(5) 0.5618(4) 0.6788(2) 0.0553(10) Uani 1 1 d . . . . .
O7 O 1.0141(4) 0.5190(3) 0.56870(19) 0.0422(8) Uani 1 1 d D . . . .
H7 H 0.958(5) 0.6007(15) 0.5801(15) 0.063 Uiso 1 1 d D U . . .
C1 C 0.4499(5) 0.7604(5) 0.5088(3) 0.0416(11) Uani 1 1 d . . . . .
C2 C 0.3858(6) 0.6931(5) 0.5679(3) 0.0425(11) Uani 1 1 d . . . . .
H2 H 0.436233 0.593402 0.584052 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2505(6) 0.7706(5) 0.6024(3) 0.0440(11) Uani 1 1 d . . . . .
C4 C 0.1759(6) 0.9194(5) 0.5792(3) 0.0456(11) Uani 1 1 d . . . . .
H4 H 0.083952 0.973145 0.603596 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2377(6) 0.9877(5) 0.5201(3) 0.0416(11) Uani 1 1 d . . . . .
C6 C 0.3750(5) 0.9075(5) 0.4841(3) 0.0426(11) Uani 1 1 d . . . . .
H6 H 0.416336 0.952579 0.443544 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5973(6) 0.6692(5) 0.4720(3) 0.0426(11) Uani 1 1 d . . . . .
C8 C 0.1794(7) 0.6979(6) 0.6674(3) 0.0529(13) Uani 1 1 d . . . . .
C9 C 0.1525(6) 1.1471(5) 0.4945(3) 0.0444(11) Uani 1 1 d . . . . .
N1 N 0.7631(4) 0.3521(7) 0.6235(3) 0.054(2) Uani 0.55629(13) 1 d D U P A 1
C10 C 0.73735(9) 0.2246(7) 0.63493(7) 0.050(2) Uani 0.55629(13) 1 d D U P A 1
H10 H 0.776111 0.164127 0.601271 0.060 Uiso 0.55629(13) 1 calc R U P A 1
C11 C 0.65696(8) 0.1776(7) 0.69348(6) 0.056(2) Uani 0.55629(13) 1 d D U P A 1
H11 H 0.642298 0.086838 0.699544 0.067 Uiso 0.55629(13) 1 calc R U P A 1
C12 C 0.5974(10) 0.2664(10) 0.7438(5) 0.061(3) Uani 0.55629(13) 1 d D U P A 1
C13 C 0.6265(11) 0.3961(10) 0.7310(5) 0.066(3) Uani 0.55629(13) 1 d D U P A 1
H13 H 0.590391 0.459542 0.763417 0.079 Uiso 0.55629(13) 1 calc R U P A 1
C14 C 0.7068(10) 0.4329(10) 0.6718(5) 0.056(3) Uani 0.55629(13) 1 d D U P A 1
H14 H 0.723514 0.522998 0.664815 0.067 Uiso 0.55629(13) 1 calc R U P A 1
C15 C 0.5065(12) 0.2331(15) 0.8085(6) 0.074(3) Uani 0.55629(13) 1 d . U P A 1
H15 H 0.473393 0.300874 0.838982 0.089 Uiso 0.55629(13) 1 calc R U P A 1
C16 C 0.4694(12) 0.1132(15) 0.8258(6) 0.071(3) Uani 0.55629(13) 1 d . U P A 1
H16 H 0.497797 0.050886 0.792865 0.086 Uiso 0.55629(13) 1 calc R U P A 1
C17 C 0.3912(11) 0.0669(12) 0.8887(5) 0.088(4) Uani 0.55629(13) 1 d D U P A 1
C18 C 0.3745(11) -0.0697(12) 0.8926(5) 0.105(5) Uani 0.55629(13) 1 d D U P A 1
H18 H 0.414608 -0.123512 0.856400 0.126 Uiso 0.55629(13) 1 calc R U P A 1
C19 C 0.2978(11) -0.1222(13) 0.9506(5) 0.095(4) Uani 0.55629(13) 1 d D U P A 1
H19 H 0.286305 -0.213569 0.953625 0.114 Uiso 0.55629(13) 1 calc R U P A 1
C20 C 0.2400(11) -0.0503(11) 1.0021(5) 0.073(3) Uani 0.55629(13) 1 d D U P A 1
C21 C 0.2549(11) 0.0763(13) 0.9980(6) 0.085(4) Uani 0.55629(13) 1 d D U P A 1
H21 H 0.211736 0.127410 1.034968 0.101 Uiso 0.55629(13) 1 calc R U P A 1
C22 C 0.3321(12) 0.1412(14) 0.9415(5) 0.093(4) Uani 0.55629(13) 1 d D U P A 1
H22 H 0.342018 0.232562 0.940638 0.112 Uiso 0.55629(13) 1 calc R U P A 1
C23 C 0.1519(12) -0.0973(17) 1.0595(7) 0.079(3) Uani 0.55629(13) 1 d . U P A 1
H23 H 0.136751 -0.182918 1.053090 0.095 Uiso 0.55629(13) 1 calc R U P A 1
C24 C 0.0875(12) -0.0662(15) 1.1151(7) 0.072(3) Uani 0.55629(13) 1 d . U P A 1
H24 H 0.089810 0.022798 1.123554 0.086 Uiso 0.55629(13) 1 calc R U P A 1
C25 C 0.0086(10) -0.1402(9) 1.1703(4) 0.052(2) Uani 0.55629(13) 1 d D U P A 1
C26 C -0.0010(11) -0.2782(10) 1.1662(5) 0.062(3) Uani 0.55629(13) 1 d D U P A 1
H26 H 0.042952 -0.321593 1.127003 0.074 Uiso 0.55629(13) 1 calc R U P A 1
C27 C -0.0739(10) -0.3469(9) 1.2190(4) 0.050(2) Uani 0.55629(13) 1 d D U P A 1
H27 H -0.077346 -0.438285 1.214899 0.060 Uiso 0.55629(13) 1 calc R U P A 1
C28 C -0.0647(10) -0.0817(8) 1.2295(4) 0.050(2) Uani 0.55629(13) 1 d D U P A 1
H28 H -0.064600 0.009819 1.235190 0.060 Uiso 0.55629(13) 1 calc R U P A 1
C29 C -0.1359(9) -0.1596(8) 1.2785(4) 0.046(2) Uani 0.55629(13) 1 d D U P A 1
H29 H -0.186450 -0.117336 1.317352 0.055 Uiso 0.55629(13) 1 calc R U P A 1
N2 N -0.1404(8) -0.2940(7) 1.2760(4) 0.0413(19) Uani 0.55629(13) 1 d D U P A 1
N1' N 0.7825(16) 0.3206(12) 0.6211(6) 0.031(3) Uiso 0.25016(13) 1 d D U P A 2
C10' C 0.7810(17) 0.1820(12) 0.6288(7) 0.029(3) Uiso 0.25016(13) 1 d D U P A 2
H10' H 0.816330 0.129737 0.591887 0.035 Uiso 0.25016(13) 1 calc R U P A 2
C11' C 0.727(2) 0.1185(16) 0.6915(7) 0.051(4) Uiso 0.25016(13) 1 d D U P A 2
H11' H 0.727940 0.022381 0.696653 0.061 Uiso 0.25016(13) 1 calc R U P A 2
C12' C 0.671(3) 0.1934(13) 0.7471(5) 0.056(4) Uiso 0.25016(13) 1 d D U P A 2
C13' C 0.646(3) 0.3397(15) 0.7298(8) 0.056(5) Uiso 0.25016(13) 1 d D U P A 2
H13' H 0.585460 0.401795 0.760657 0.067 Uiso 0.25016(13) 1 calc R U P A 2
C14' C 0.706(2) 0.3960(17) 0.6693(7) 0.051(5) Uiso 0.25016(13) 1 d D U P A 2
H14' H 0.691017 0.495761 0.661301 0.061 Uiso 0.25016(13) 1 calc R U P A 2
C15' C 0.6859(12) 0.1082(16) 0.8192(4) 0.061(4) Uiso 0.25016(13) 1 d D U P A 2
H15' H 0.671395 0.014208 0.818391 0.073 Uiso 0.25016(13) 1 calc R U P A 2
C16' C 0.5768(10) 0.1778(15) 0.8790(5) 0.060(4) Uiso 0.25016(13) 1 d D U P A 2
H16' H 0.536321 0.284985 0.866092 0.071 Uiso 0.25016(13) 1 calc R U P A 2
C17' C 0.4449(14) 0.1263(15) 0.9173(8) 0.094(7) Uiso 0.25016(13) 1 d D U P A 2
C18' C 0.368(2) 0.0332(18) 0.8996(9) 0.101(7) Uiso 0.25016(13) 1 d D U P A 2
H18' H 0.368665 0.021633 0.853321 0.121 Uiso 0.25016(13) 1 calc R U P A 2
C19' C 0.294(3) -0.040(2) 0.9516(8) 0.088(6) Uiso 0.25016(13) 1 d D U P A 2
H19' H 0.270890 -0.118628 0.941326 0.106 Uiso 0.25016(13) 1 calc R U P A 2
C20' C 0.252(2) -0.0084(13) 1.0146(6) 0.062(5) Uiso 0.25016(13) 1 d D U P A 2
C21' C 0.277(2) 0.1133(16) 1.0209(10) 0.071(6) Uiso 0.25016(13) 1 d D U P A 2
H21' H 0.221493 0.160067 1.057866 0.085 Uiso 0.25016(13) 1 calc R U P A 2
C22' C 0.379(2) 0.1776(19) 0.9771(9) 0.079(6) Uiso 0.25016(13) 1 d D U P A 2
H22' H 0.401993 0.255641 0.988772 0.095 Uiso 0.25016(13) 1 calc R U P A 2
C23' C 0.2677(12) -0.1271(15) 1.0758(4) 0.070(4) Uiso 0.25016(13) 1 d D U P A 2
H23' H 0.249899 -0.211479 1.062658 0.084 Uiso 0.25016(13) 1 calc R U P A 2
C24' C 0.1571(10) -0.0791(11) 1.1395(4) 0.065(4) Uiso 0.25016(13) 1 d D U P A 2
H24' H 0.101521 0.027301 1.128771 0.079 Uiso 0.25016(13) 1 calc R U P A 2
C25' C 0.0432(14) -0.1431(12) 1.1844(7) 0.046(4) Uiso 0.25016(13) 1 d D U P A 2
C26' C 0.0452(16) -0.2840(10) 1.1794(8) 0.049(4) Uiso 0.25016(13) 1 d D U P A 2
H26' H 0.101291 -0.330478 1.142380 0.058 Uiso 0.25016(13) 1 calc R U P A 2
C27' C -0.037(2) -0.3494(16) 1.2299(7) 0.048(4) Uiso 0.25016(13) 1 d D U P A 2
H27' H -0.042258 -0.439421 1.224595 0.058 Uiso 0.25016(13) 1 calc R U P A 2
C28' C -0.0367(17) -0.0851(16) 1.2429(6) 0.055(5) Uiso 0.25016(13) 1 d D U P A
2
H28' H -0.044955 0.009559 1.247171 0.066 Uiso 0.25016(13) 1 calc R U P A 2
C29' C -0.1019(14) -0.1648(10) 1.2931(6) 0.014(2) Uiso 0.25016(13) 1 d D U P A
2
H29' H -0.143346 -0.128502 1.334395 0.016 Uiso 0.25016(13) 1 calc R U P A 2
N2' N -0.1100(17) -0.2954(11) 1.2863(6) 0.028(3) Uiso 0.25016(13) 1 d D U P A 2
N11 N 0.804(2) 0.3399(14) 0.6339(9) 0.045(4) Uiso 0.19355(13) 1 d D U P A 3
C101 C 0.7760(18) 0.2114(13) 0.6502(7) 0.023(3) Uiso 0.19355(13) 1 d D U P A 3
H101 H 0.817840 0.142862 0.620326 0.028 Uiso 0.19355(13) 1 calc R U P A 3
C111 C 0.687(3) 0.1786(17) 0.7098(8) 0.048(5) Uiso 0.19355(13) 1 d D U P A 3
H111 H 0.659429 0.093384 0.717904 0.058 Uiso 0.19355(13) 1 calc R U P A 3
C121 C 0.638(3) 0.2746(15) 0.7579(5) 0.054(6) Uiso 0.19355(13) 1 d D U P A 3
C131 C 0.630(3) 0.4140(16) 0.7290(10) 0.058(6) Uiso 0.19355(13) 1 d D U P A 3
H131 H 0.563647 0.492023 0.750624 0.070 Uiso 0.19355(13) 1 calc R U P A 3
C141 C 0.716(3) 0.4399(18) 0.6699(9) 0.053(6) Uiso 0.19355(13) 1 d D U P A 3
H141 H 0.711872 0.536081 0.653492 0.064 Uiso 0.19355(13) 1 calc R U P A 3
C151 C 0.6217(13) 0.2184(12) 0.8334(5) 0.061(5) Uiso 0.19355(13) 1 d D U P A 3
H151 H 0.536389 0.296890 0.853612 0.073 Uiso 0.19355(13) 1 calc R U P A 3
C161 C 0.5894(9) 0.0749(12) 0.8647(7) 0.064(5) Uiso 0.19355(13) 1 d D U P A 3
H161 H 0.598008 0.013084 0.829681 0.077 Uiso 0.19355(13) 1 calc R U P A 3
C171 C 0.4238(4) 0.1181(16) 0.9008(3) 0.101(8) Uiso 0.19355(13) 1 d D U P A 3
C181 C 0.4051(3) -0.0198(17) 0.91424(19) 0.109(8) Uiso 0.19355(13) 1 d D U P A
3
H181 H 0.454381 -0.086016 0.883743 0.131 Uiso 0.19355(13) 1 calc R U P A 3
C191 C 0.3156(4) -0.0582(19) 0.9715(2) 0.094(7) Uiso 0.19355(13) 1 d D U P A 3
H191 H 0.307735 -0.151550 0.977440 0.113 Uiso 0.19355(13) 1 calc R U P A 3
C201 C 0.2394(9) 0.0212(15) 1.0189(4) 0.059(6) Uiso 0.19355(13) 1 d D U P A 3
C211 C 0.2567(10) 0.1518(16) 1.0064(5) 0.061(6) Uiso 0.19355(13) 1 d D U P A 3
H211 H 0.205852 0.215095 1.038078 0.074 Uiso 0.19355(13) 1 calc R U P A 3
C221 C 0.3452(9) 0.2016(19) 0.9497(5) 0.080(7) Uiso 0.19355(13) 1 d D U P A 3
H221 H 0.350622 0.295570 0.945031 0.096 Uiso 0.19355(13) 1 calc R U P A 3
C231 C 0.2477(14) -0.0311(12) 1.0955(5) 0.072(5) Uiso 0.19355(13) 1 d D U P A 3
H231 H 0.163469 0.044516 1.117960 0.086 Uiso 0.19355(13) 1 calc R U P A 3
C241 C 0.2198(10) -0.1771(12) 1.1247(7) 0.063(5) Uiso 0.19355(13) 1 d D U P A 3
H241 H 0.243893 -0.236323 1.087399 0.075 Uiso 0.19355(13) 1 calc R U P A 3
C251 C 0.0833(14) -0.2047(14) 1.1705(7) 0.047(5) Uiso 0.19355(13) 1 d D U P A 3
C261 C 0.050(2) -0.3374(16) 1.1756(9) 0.053(5) Uiso 0.19355(13) 1 d D U P A 3
H261 H 0.092863 -0.398283 1.142371 0.063 Uiso 0.19355(13) 1 calc R U P A 3
C271 C -0.047(3) -0.3727(18) 1.2300(8) 0.053(6) Uiso 0.19355(13) 1 d D U P A 3
H271 H -0.074271 -0.456293 1.231077 0.064 Uiso 0.19355(13) 1 calc R U P A 3
C281 C -0.010(2) -0.1141(16) 1.2163(8) 0.037(4) Uiso 0.19355(13) 1 d D U P A 3
H281 H -0.025962 -0.014067 1.206279 0.045 Uiso 0.19355(13) 1 calc R U P A 3
C291 C -0.077(2) -0.1694(15) 1.2750(8) 0.040(5) Uiso 0.19355(13) 1 d D U P A 3
H291 H -0.106547 -0.117636 1.312189 0.048 Uiso 0.19355(13) 1 calc R U P A 3
N21 N -0.105(2) -0.2985(14) 1.2818(8) 0.034(4) Uiso 0.19355(13) 1 d D U P A 3
O1W O 0.4107(11) 1.1620(17) 0.3181(7) 0.091(5) Uiso 0.3 1 d D . P . .
H1WA H 0.3074(10) 1.190(4) 0.3149(17) 0.137 Uiso 0.3 1 d D U P . .
H1WB H 0.4504(15) 1.205(2) 0.2830(9) 0.137 Uiso 0.3 1 d D U P . .
O2W O 0.1715(15) 1.2658(14) 0.2116(7) 0.104(7) Uiso 0.3 1 d D . P J .
H2WA H 0.2535(16) 1.190(2) 0.2228(10) 0.157 Uiso 0.3 1 d D U P . .
H2WB H 0.1197(15) 1.250(3) 0.1813(7) 0.157 Uiso 0.3 1 d D U P . .
O3W O -0.0608(15) 1.528(2) -0.0107(7) 0.127(11) Uiso 0.25 1 d D . P . .
H3WA H 0.0145(18) 1.542(3) -0.0391(7) 0.191 Uiso 0.25 1 d D U P . .
H3WB H -0.017(3) 1.472(2) 0.0256(6) 0.191 Uiso 0.25 1 d D U P . .
O4W O -0.3458(18) 1.3641(11) 0.1651(7) 0.107(10) Uiso 0.2 1 d D . P . .
H4WA H -0.3040(17) 1.4021(11) 0.1901(9) 0.160 Uiso 0.2 1 d D U P . .
H4WB H -0.3603(19) 1.2888(10) 0.1895(13) 0.160 Uiso 0.2 1 d D U P . .
O5W O -0.4644(13) 1.444(3) 0.0621(7) 0.154(14) Uiso 0.25 1 d D . P . .
H5WA H -0.5214(14) 1.479(6) 0.0263(7) 0.230 Uiso 0.25 1 d D U P . .
H5WB H -0.3698(11) 1.450(3) 0.0521(14) 0.230 Uiso 0.25 1 d D U P . .
O6W O 0.0590(16) 1.3136(14) 0.1567(7) 0.096(7) Uiso 0.25 1 d D . P . .
H6W H -0.0139(19) 1.337(3) 0.1269(7) 0.145 Uiso 0.25 1 d D U P . .
H2WC H 0.060(4) 1.2344(14) 0.1824(8) 0.145 Uiso 0.25 1 d D U P . .
O7W O 0.2726(15) 1.1941(13) 0.3035(6) 0.089(5) Uiso 0.3 1 d D . P B 2
H2W H 0.1970(16) 1.267(2) 0.2836(8) 0.133 Uiso 0.3 1 d D U P C 2
H1W H 0.3144(16) 1.222(2) 0.3328(6) 0.133 Uiso 0.3 1 d D U P D 2
O8W O -0.3504(12) 1.572(2) -0.1127(6) 0.125(9) Uiso 0.3 1 d D . P E 2
H8WA H -0.3061(15) 1.563(4) -0.0748(6) 0.188 Uiso 0.3 1 d D U P F 2
H8WB H -0.4504(11) 1.580(4) -0.1039(12) 0.188 Uiso 0.3 1 d D U P G 2
O9W O -0.2274(17) 1.646(2) -0.1188(6) 0.156(19) Uiso 0.2 1 d D . P E 2
H8WC H -0.3022(18) 1.661(5) -0.1468(6) 0.235 Uiso 0.2 1 d D U P H 2
H8WD H -0.251(3) 1.600(3) -0.0803(5) 0.235 Uiso 0.2 1 d D U P I 2
O10W O -0.0607(13) 1.387(2) 0.0899(8) 0.131(11) Uiso 0.25 1 d D . P J 2
H6WA H -0.0001(14) 1.340(5) 0.1237(8) 0.197 Uiso 0.25 1 d D U P K 2
H10W H -0.1536(11) 1.376(3) 0.0983(15) 0.197 Uiso 0.25 1 d D U P L 2
O11W O -0.3407(17) 1.527(2) -0.0259(6) 0.107(10) Uiso 0.2 1 d D . P M 3
H11W H -0.404(2) 1.550(5) -0.0593(5) 0.161 Uiso 0.2 1 d D U P N 3
H5W H -0.382(3) 1.484(2) 0.0090(6) 0.161 Uiso 0.2 1 d D U P O 3
O12W O -0.310(3) 1.4005(14) 0.1363(5) 0.138(16) Uiso 0.2 1 d D . P P 3
H4WC H -0.321(3) 1.3209(13) 0.1569(8) 0.207 Uiso 0.2 1 d D U P Q 3
H4WD H -0.296(6) 1.398(3) 0.0932(5) 0.207 Uiso 0.2 1 d D U P R 3
O13W O -0.1272(13) 1.457(3) 0.0218(7) 0.157(15) Uiso 0.25 1 d D . P S 3
H13W H -0.2200(11) 1.453(3) 0.0382(15) 0.236 Uiso 0.25 1 d D U P T 3
H3W H -0.0616(13) 1.429(6) 0.0548(8) 0.236 Uiso 0.25 1 d D U P U 3
O14W O -0.1941(15) 1.5663(18) -0.0450(7) 0.101(9) Uiso 0.2 1 d D . P S 4
H3WC H -0.172(2) 1.502(2) -0.0085(6) 0.151 Uiso 0.2 1 d D U P V 4
H14W H -0.2839(13) 1.570(3) -0.0599(8) 0.151 Uiso 0.2 1 d D U P W 4
O15W O -0.2073(13) 1.407(3) 0.0865(8) 0.111(11) Uiso 0.2 1 d D . P X 4
H15A H -0.1190(11) 1.415(4) 0.0664(16) 0.167 Uiso 0.2 1 d D U P Y 4
H15B H -0.2844(12) 1.449(7) 0.0585(10) 0.167 Uiso 0.2 1 d D U P Z 4
O16W O 0.5509(17) 1.241(2) 0.2319(6) 0.093(8) Uiso 0.2 1 d D . P A 4
H16A H 0.623(3) 1.174(2) 0.2568(7) 0.139 Uiso 0.2 1 d D U P B 4
H16B H 0.596(3) 1.265(3) 0.1933(6) 0.139 Uiso 0.2 1 d D U P C 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 3.0679(13) 2_766 ?
Zn1 O1 2.018(3) . ?
Zn1 O4 1.971(3) 1_645 ?
Zn1 O7 2.022(4) . ?
Zn1 O7 2.162(3) 2_766 ?
Zn1 N1 2.102(5) . ?
Zn1 N1' 2.092(12) . ?
Zn1 N11 2.136(16) . ?
Zn2 O2 1.978(4) . ?
Zn2 O6 1.942(4) 2_666 ?
Zn2 O7 1.960(4) 2_766 ?
Zn2 N2 2.018(7) 1_664 ?
Zn2 N2' 1.979(11) 1_664 ?
O1 C7 1.238(6) . ?
O2 C7 1.265(7) . ?
O3 C9 1.241(7) . ?
O4 C9 1.263(6) . ?
O5 C8 1.229(8) . ?
O6 C8 1.254(7) . ?
O7 H7 0.851(10) . ?
C1 C2 1.392(7) . ?
C1 C6 1.391(6) . ?
C1 C7 1.502(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.363(7) . ?
C3 C4 1.399(6) . ?
C3 C8 1.528(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.387(7) . ?
C5 C6 1.398(6) . ?
C5 C9 1.508(6) . ?
C6 H6 0.9400 . ?
N1 C10 1.338(9) . ?
N1 C14 1.312(10) . ?
C10 H10 0.9400 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.395(11) . ?
C12 C13 1.372(13) . ?
C12 C15 1.475(15) . ?
C13 H13 0.9400 . ?
C13 C14 1.351(11) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C15 C16 1.32(2) . ?
C16 H16 0.9400 . ?
C16 C17 1.426(15) . ?
C17 C18 1.404(16) . ?
C17 C22 1.349(15) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(8) . ?
C19 H19 0.9400 . ?
C19 C20 1.311(14) . ?
C20 C21 1.299(15) . ?
C20 C23 1.397(17) . ?
C21 H21 0.9400 . ?
C21 C22 1.406(14) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C23 C24 1.22(2) . ?
C24 H24 0.9400 . ?
C24 C25 1.444(15) . ?
C25 C26 1.423(12) . ?
C25 C28 1.399(11) . ?
C26 H26 0.9400 . ?
C26 C27 1.358(11) . ?
C27 H27 0.9400 . ?
C27 N2 1.325(10) . ?
C28 H28 0.9400 . ?
C28 C29 1.356(11) . ?
C29 H29 0.9400 . ?
C29 N2 1.363(10) . ?
N1' C10' 1.363(14) . ?
N1' C14' 1.308(15) . ?
C10' H10' 0.9400 . ?
C10' C11' 1.390(14) . ?
C11' H11' 0.9400 . ?
C11' C12' 1.395(15) . ?
C12' C13' 1.373(16) . ?
C12' C15' 1.498(9) . ?
C13' H13' 0.9400 . ?
C13' C14' 1.349(16) . ?
C14' H14' 0.9400 . ?
C15' H15' 0.9900 . ?
C15' C16' 1.551(9) . ?
C15' C24' 1.575(9) 2_657 ?
C16' H16' 0.9900 . ?
C16' C17' 1.496(9) . ?
C16' C23' 1.574(9) 2_657 ?
C17' C18' 1.423(19) . ?
C17' C22' 1.365(17) . ?
C18' H18' 0.9400 . ?
C18' C19' 1.376(16) . ?
C19' H19' 0.9400 . ?
C19' C20' 1.320(16) . ?
C20' C21' 1.333(18) . ?
C20' C23' 1.497(9) . ?
C21' H21' 0.9400 . ?
C21' C22' 1.403(17) . ?
C22' H22' 0.9400 . ?
C23' H23' 0.9900 . ?
C23' C24' 1.547(9) . ?
C24' H24' 0.9900 . ?
C24' C25' 1.489(9) . ?
C25' C26' 1.419(14) . ?
C25' C28' 1.399(14) . ?
C26' H26' 0.9400 . ?
C26' C27' 1.360(15) . ?
C27' H27' 0.9400 . ?
C27' N2' 1.333(14) . ?
C28' H28' 0.9400 . ?
C28' C29' 1.352(13) . ?
C29' H29' 0.9400 . ?
C29' N2' 1.360(13) . ?
N11 C101 1.359(15) . ?
N11 C141 1.311(16) . ?
C101 H101 0.9400 . ?
C101 C111 1.389(15) . ?
C111 H111 0.9400 . ?
C111 C121 1.406(16) . ?
C121 C131 1.374(16) . ?
C121 C151 1.493(9) . ?
C131 H131 0.9400 . ?
C131 C141 1.349(16) . ?
C141 H141 0.9400 . ?
C151 H151 0.9900 . ?
C151 C161 1.550(9) . ?
C151 C241 1.571(9) 2_657 ?
C161 H161 0.9900 . ?
C161 C171 1.501(8) . ?
C161 C231 1.577(9) 2_657 ?
C171 C181 1.410(18) . ?
C171 C221 1.365(15) . ?
C181 H181 0.9400 . ?
C181 C191 1.373(9) . ?
C191 H191 0.9400 . ?
C191 C201 1.316(14) . ?
C201 C211 1.334(17) . ?
C201 C231 1.498(9) . ?
C211 H211 0.9400 . ?
C211 C221 1.401(14) . ?
C221 H221 0.9400 . ?
C231 H231 0.9900 . ?
C231 C241 1.548(9) . ?
C241 H241 0.9900 . ?
C241 C251 1.489(9) . ?
C251 C261 1.433(16) . ?
C251 C281 1.395(16) . ?
C261 H261 0.9400 . ?
C261 C271 1.359(16) . ?
C271 H271 0.9400 . ?
C271 N21 1.330(15) . ?
C281 H281 0.9400 . ?
C281 C291 1.351(16) . ?
C291 H291 0.9400 . ?
C291 N21 1.365(15) . ?
O1W H1WA 0.850(9) . ?
O1W H1WB 0.850(10) . ?
O1W O7W 1.184(15) . ?
O1W H1W 0.905(19) . ?
O2W H2WA 0.850(9) . ?
O2W H2WB 0.850(10) . ?
O2W O6W 1.432(17) . ?
O3W H3WA 0.850(10) . ?
O3W H3WB 0.850(10) . ?
O3W O13W 1.13(3) . ?
O3W O13W 1.69(2) 2_585 ?
O3W O14W 1.305(18) . ?
O3W H3WC 1.08(3) . ?
O4W H4WA 0.849(10) . ?
O4W H4WB 0.850(10) . ?
O4W O12W 0.71(2) . ?
O4W H4WC 0.46(2) . ?
O4W H4WD 1.45(2) . ?
O5W H5WA 0.851(10) . ?
O5W H5WB 0.851(10) . ?
O5W O11W 1.818(18) 2_485 ?
O5W H5W 1.29(2) . ?
O6W H2WB 0.783(19) . ?
O6W H6W 0.850(10) . ?
O6W H2WC 0.850(10) . ?
O6W O9W 1.72(2) 2_585 ?
O6W O10W 1.653(18) . ?
O6W H6WA 0.814(18) . ?
O7W H1WA 0.38(3) . ?
O7W H2W 0.850(9) . ?
O7W H1W 0.850(10) . ?
O8W H8WA 0.850(9) . ?
O8W H8WB 0.850(9) . ?
O8W O9W 1.48(3) . ?
O8W H8WC 1.17(4) . ?
O8W H8WD 1.26(3) . ?
O9W H8WA 1.38(3) . ?
O9W H8WC 0.851(10) . ?
O9W H8WD 0.850(10) . ?
O10W H3WB 1.47(2) . ?
O10W H6W 0.853(18) . ?
O10W H6WA 0.850(10) . ?
O10W H10W 0.850(10) . ?
O11W H11W 0.850(10) . ?
O11W H5W 0.850(10) . ?
O12W H4WA 1.07(2) . ?
O12W H4WC 0.850(10) . ?
O12W H4WD 0.850(9) . ?
O13W H3WB 1.04(3) . ?
O13W H13W 0.850(10) . ?
O13W H3W 0.850(10) . ?
O14W H3WC 0.850(10) . ?
O14W H14W 0.850(10) . ?
O15W H15A 0.850(10) . ?
O15W H15B 0.850(10) . ?
O16W H1WB 1.344(18) . ?
O16W H16A 0.850(10) . ?
O16W H16B 0.850(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 102.45(11) . 2_766 ?
O1 Zn1 O7 111.47(15) . . ?
O1 Zn1 O7 87.92(14) . 2_766 ?
O1 Zn1 N1 84.02(15) . . ?
O1 Zn1 N1' 89.5(4) . . ?
O1 Zn1 N11 93.9(5) . . ?
O4 Zn1 Zn1 103.65(12) 1_645 2_766 ?
O4 Zn1 O1 139.61(19) 1_645 . ?
O4 Zn1 O7 108.79(16) 1_645 . ?
O4 Zn1 O7 91.93(14) 1_645 2_766 ?
O4 Zn1 N1 91.9(2) 1_645 . ?
O4 Zn1 N1' 83.6(3) 1_645 . ?
O4 Zn1 N11 87.3(4) 1_645 . ?
O7 Zn1 Zn1 44.65(10) . 2_766 ?
O7 Zn1 Zn1 41.08(10) 2_766 2_766 ?
O7 Zn1 O7 85.73(16) . 2_766 ?
O7 Zn1 N1 100.5(2) . . ?
O7 Zn1 N1' 104.6(4) . . ?
O7 Zn1 N11 92.8(5) . . ?
N1 Zn1 Zn1 144.7(2) . 2_766 ?
N1 Zn1 O7 171.20(14) . 2_766 ?
O2 Zn2 N2 103.4(2) . 1_664 ?
O2 Zn2 N2' 104.6(3) . 1_664 ?
O6 Zn2 O2 122.16(19) 2_666 . ?
O6 Zn2 O7 108.24(15) 2_666 2_766 ?
O6 Zn2 N2 96.8(2) 2_666 1_664 ?
O6 Zn2 N2' 103.8(4) 2_666 1_664 ?
O7 Zn2 O2 106.82(16) 2_766 . ?
O7 Zn2 N2 120.2(2) 2_766 1_664 ?
O7 Zn2 N2' 111.0(4) 2_766 1_664 ?
C7 O1 Zn1 140.2(4) . . ?
C7 O2 Zn2 114.1(3) . . ?
C9 O4 Zn1 133.9(3) . 1_465 ?
C8 O6 Zn2 134.1(4) . 2_666 ?
Zn1 O7 Zn1 94.27(16) . 2_766 ?
Zn1 O7 H7 100.4(19) 2_766 . ?
Zn1 O7 H7 117(3) . . ?
Zn2 O7 Zn1 121.05(15) 2_766 . ?
Zn2 O7 Zn1 112.64(16) 2_766 2_766 ?
Zn2 O7 H7 109(3) 2_766 . ?
C2 C1 C7 118.3(4) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 121.6(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 C8 120.9(4) . . ?
C4 C3 C8 119.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 C9 119.3(4) . . ?
C6 C5 C9 120.9(4) . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 124.8(4) . . ?
O1 C7 C1 116.8(5) . . ?
O2 C7 C1 118.3(4) . . ?
O5 C8 O6 124.6(6) . . ?
O5 C8 C3 118.0(5) . . ?
O6 C8 C3 117.4(5) . . ?
O3 C9 O4 125.0(4) . . ?
O3 C9 C5 120.4(4) . . ?
O4 C9 C5 114.7(4) . . ?
C10 N1 Zn1 119.8(4) . . ?
C14 N1 Zn1 124.0(6) . . ?
C14 N1 C10 116.2(6) . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C11 123.3(5) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C15 125.8(10) . . ?
C13 C12 C11 116.3(8) . . ?
C13 C12 C15 117.9(10) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(9) . . ?
C14 C13 H13 119.9 . . ?
N1 C14 C13 124.8(9) . . ?
N1 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C12 C15 H15 118.4 . . ?
C16 C15 C12 123.2(13) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 116.2 . . ?
C15 C16 C17 127.6(13) . . ?
C17 C16 H16 116.2 . . ?
C18 C17 C16 113.8(11) . . ?
C22 C17 C16 126.8(12) . . ?
C22 C17 C18 119.4(10) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(11) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.8(12) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C23 123.7(12) . . ?
C21 C20 C19 118.8(10) . . ?
C21 C20 C23 117.3(12) . . ?
C20 C21 H21 118.1 . . ?
C20 C21 C22 123.7(12) . . ?
C22 C21 H21 118.1 . . ?
C17 C22 C21 117.2(12) . . ?
C17 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C20 C23 H23 108.9 . . ?
C24 C23 C20 142.2(17) . . ?
C24 C23 H23 108.9 . . ?
C23 C24 H24 113.9 . . ?
C23 C24 C25 132.2(15) . . ?
C25 C24 H24 113.9 . . ?
C26 C25 C24 120.7(9) . . ?
C28 C25 C24 123.1(9) . . ?
C28 C25 C26 116.1(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 117.8 . . ?
N2 C27 C26 124.5(8) . . ?
N2 C27 H27 117.8 . . ?
C25 C28 H28 120.6 . . ?
C29 C28 C25 118.7(8) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 117.3 . . ?
C28 C29 N2 125.4(8) . . ?
N2 C29 H29 117.3 . . ?
C27 N2 Zn2 123.3(6) . 1_446 ?
C27 N2 C29 115.3(7) . . ?
C29 N2 Zn2 119.1(6) . 1_446 ?
C10' N1' Zn1 120.9(9) . . ?
C14' N1' Zn1 122.0(10) . . ?
C14' N1' C10' 117.0(12) . . ?
N1' C10' H10' 120.2 . . ?
N1' C10' C11' 119.7(12) . . ?
C11' C10' H10' 120.2 . . ?
C10' C11' H11' 119.1 . . ?
C10' C11' C12' 121.8(13) . . ?
C12' C11' H11' 119.1 . . ?
C11' C12' C15' 118.6(11) . . ?
C13' C12' C11' 113.7(11) . . ?
C13' C12' C15' 125.7(13) . . ?
C12' C13' H13' 119.3 . . ?
C14' C13' C12' 121.3(14) . . ?
C14' C13' H13' 119.3 . . ?
N1' C14' C13' 124.1(15) . . ?
N1' C14' H14' 117.9 . . ?
C13' C14' H14' 117.9 . . ?
C12' C15' H15' 108.9 . . ?
C12' C15' C16' 119.6(11) . . ?
C16' C15' H15' 108.9 . . ?
C24' C15' H15' 108.9 2_657 . ?
C15' C16' H16' 110.2 . . ?
C17' C16' C15' 123.8(12) . . ?
C17' C16' H16' 110.2 . . ?
C23' C16' H16' 110.2 2_657 . ?
C18' C17' C16' 129.6(14) . . ?
C22' C17' C16' 118.0(13) . . ?
C22' C17' C18' 112.4(12) . . ?
C17' C18' H18' 120.7 . . ?
C19' C18' C17' 118.7(16) . . ?
C19' C18' H18' 120.7 . . ?
C18' C19' H19' 117.0 . . ?
C20' C19' C18' 126.0(18) . . ?
C20' C19' H19' 117.0 . . ?
C19' C20' C21' 111.4(14) . . ?
C19' C20' C23' 120.5(12) . . ?
C21' C20' C23' 120.2(14) . . ?
C20' C21' H21' 117.2 . . ?
C20' C21' C22' 125.5(16) . . ?
C22' C21' H21' 117.2 . . ?
C17' C22' C21' 119.7(16) . . ?
C17' C22' H22' 120.1 . . ?
C21' C22' H22' 120.1 . . ?
C16' C23' H23' 110.8 2_657 . ?
C20' C23' H23' 110.8 . . ?
C20' C23' C24' 114.4(10) . . ?
C24' C23' H23' 110.8 . . ?
C15' C24' H24' 107.9 2_657 . ?
C23' C24' H24' 107.9 . . ?
C25' C24' C23' 131.4(10) . . ?
C25' C24' H24' 107.9 . . ?
C26' C25' C24' 119.8(9) . . ?
C28' C25' C24' 121.0(10) . . ?
C28' C25' C26' 117.3(11) . . ?
C25' C26' H26' 121.2 . . ?
C27' C26' C25' 117.7(12) . . ?
C27' C26' H26' 121.2 . . ?
C26' C27' H27' 117.5 . . ?
N2' C27' C26' 124.9(14) . . ?
N2' C27' H27' 117.5 . . ?
C25' C28' H28' 119.9 . . ?
C29' C28' C25' 120.2(12) . . ?
C29' C28' H28' 119.9 . . ?
C28' C29' H29' 118.8 . . ?
C28' C29' N2' 122.5(11) . . ?
N2' C29' H29' 118.8 . . ?
C27' N2' C29' 117.0(12) . . ?
C101 N11 Zn1 121.4(12) . . ?
C141 N11 Zn1 117.6(10) . . ?
C141 N11 C101 115.1(14) . . ?
N11 C101 H101 119.1 . . ?
N11 C101 C111 121.7(14) . . ?
C111 C101 H101 119.1 . . ?
C101 C111 H111 120.4 . . ?
C101 C111 C121 119.1(15) . . ?
C121 C111 H111 120.4 . . ?
C111 C121 C151 120.3(12) . . ?
C131 C121 C111 113.1(11) . . ?
C131 C121 C151 126.1(13) . . ?
C121 C131 H131 119.7 . . ?
C141 C131 C121 120.6(15) . . ?
C141 C131 H131 119.7 . . ?
N11 C141 C131 124.4(16) . . ?
N11 C141 H141 117.8 . . ?
C131 C141 H141 117.8 . . ?
C121 C151 H151 106.9 . . ?
C121 C151 C161 125.7(12) . . ?
C161 C151 H151 106.9 . . ?
C241 C151 H151 106.9 2_657 . ?
C151 C161 H161 112.9 . . ?
C171 C161 C151 106.1(9) . . ?
C171 C161 H161 112.9 . . ?
C231 C161 H161 112.9 2_657 . ?
C181 C171 C161 97.5(8) . . ?
C221 C171 C161 137.7(11) . . ?
C221 C171 C181 112.8(9) . . ?
C171 C181 H181 119.7 . . ?
C191 C181 C171 120.5(11) . . ?
C191 C181 H181 119.7 . . ?
C181 C191 H191 116.4 . . ?
C201 C191 C181 127.3(16) . . ?
C201 C191 H191 116.4 . . ?
C191 C201 C211 112.4(11) . . ?
C191 C201 C231 125.0(10) . . ?
C211 C201 C231 107.6(10) . . ?
C201 C211 H211 117.6 . . ?
C201 C211 C221 124.8(12) . . ?
C221 C211 H211 117.6 . . ?
C171 C221 C211 122.2(15) . . ?
C171 C221 H221 118.9 . . ?
C211 C221 H221 118.9 . . ?
C161 C231 H231 107.2 2_657 . ?
C201 C231 H231 107.2 . . ?
C201 C231 C241 118.2(11) . . ?
C241 C231 H231 107.2 . . ?
C151 C241 H241 109.1 2_657 . ?
C231 C241 H241 109.1 . . ?
C251 C241 C231 129.0(10) . . ?
C251 C241 H241 109.1 . . ?
C261 C251 C241 121.1(12) . . ?
C281 C251 C241 124.1(13) . . ?
C281 C251 C261 114.5(11) . . ?
C251 C261 H261 120.9 . . ?
C271 C261 C251 118.1(14) . . ?
C271 C261 H261 120.9 . . ?
C261 C271 H271 117.4 . . ?
N21 C271 C261 125.3(16) . . ?
N21 C271 H271 117.4 . . ?
C251 C281 H281 119.9 . . ?
C291 C281 C251 120.3(13) . . ?
C291 C281 H281 119.9 . . ?
C281 C291 H291 119.1 . . ?
C281 C291 N21 121.8(14) . . ?
N21 C291 H291 119.1 . . ?
C271 N21 C291 115.9(14) . . ?
H1WA O1W H1WB 108.5(16) . . ?
H1WA O1W H1W 36(3) . . ?
H1WB O1W H1W 111(2) . . ?
O7W O1W H1WA 11(3) . . ?
O7W O1W H1WB 102.2(15) . . ?
O7W O1W H1W 45.6(8) . . ?
H2WA O2W H2WB 108.6(16) . . ?
H2WA O2W H2WC 110.8(19) . . ?
H2WA O2W H2W 75.6(17) . . ?
H2WB O2W H2WC 18.9(14) . . ?
H2WB O2W H2W 151(2) . . ?
O6W O2W H2WA 133.9(18) . . ?
O6W O2W H2WB 27.5(17) . . ?
O6W O2W H2WC 35.6(6) . . ?
O6W O2W H2W 147.0(12) . . ?
H2WC O2W H2W 132.1(16) . . ?
O3W O3W H3WA 68.2(15) 2_585 . ?
O3W O3W H3WB 50.9(16) 2_585 2_585 ?
O3W O3W H3WB 40.4(17) 2_585 . ?
O3W O3W O13W 98(2) 2_585 . ?
O3W O3W O13W 41.6(15) 2_585 2_585 ?
O3W O3W H3W 66.4(13) 2_585 . ?
O3W O3W O14W 165(3) 2_585 . ?
O3W O3W H3WC 135(3) 2_585 . ?
H3WA O3W H3WB 108.6(16) . . ?
H3WA O3W H3WB 17.4(16) . 2_585 ?
H3WA O3W H3W 133.8(17) . . ?
H3WA O3W H3WC 141(3) . . ?
H3WB O3W H3WB 91.3(19) . 2_585 ?
H3WB O3W H3W 27(2) . . ?
H3WB O3W H3WC 100(2) . . ?
O13W O3W H3WA 32.9(14) 2_585 . ?
O13W O3W H3WA 153(3) . . ?
O13W O3W H3WB 61(2) . . ?
O13W O3W H3WB 80.2(19) 2_585 . ?
O13W O3W O13W 140.0(11) . 2_585 ?
O13W O3W H3W 35.4(11) . . ?
O13W O3W H3W 106.7(11) 2_585 . ?
O14W O3W H3WA 107.8(17) . . ?
O14W O3W H3WB 140(3) . . ?
O14W O3W O13W 139.1(12) . 2_585 ?
O14W O3W H3WC 40.4(8) . . ?
H4WA O4W H4WB 108.6(16) . . ?
H4WA O4W H4WC 127(4) . . ?
H4WA O4W H4WD 110(2) . . ?
H4WB O4W H4WC 63(3) . . ?
H4WB O4W H4WD 133(2) . . ?
O12W O4W H4WA 86(2) . . ?
O12W O4W H4WB 153(3) . . ?
O12W O4W H4WC 90(3) . . ?
O12W O4W H4WD 24.2(17) . . ?
H4WC O4W H4WD 72(2) . . ?
H5WA O5W H5WB 108.4(17) . . ?
H5WA O5W H5W 67.7(19) . . ?
H5WB O5W H5W 41(2) . . ?
O11W O5W H5WA 35(2) 2_485 . ?
O11W O5W H5WB 143(2) 2_485 . ?
O11W O5W H5W 102.7(14) 2_485 . ?
O2W O6W H2WB 30.1(15) . . ?
O2W O6W H6W 174(2) . . ?
O2W O6W H2WC 66(2) . . ?
O2W O6W O9W 76.5(10) . 2_585 ?
O2W O6W O10W 172.1(14) . . ?
O2W O6W H6WA 176(2) . . ?
H2WB O6W H6W 146(3) . . ?
H2WB O6W H2WC 43(3) . . ?
H2WB O6W H6WA 149(4) . . ?
H6W O6W H2WC 108.6(17) . . ?
H6W O6W H6WA 9(2) . . ?
H2WC O6W H6WA 116(4) . . ?
O9W O6W H2WB 86.8(18) 2_585 . ?
O9W O6W H6W 109.7(18) 2_585 . ?
O9W O6W H2WC 126(2) 2_585 . ?
O9W O6W H6WA 100(2) 2_585 . ?
O10W O6W H2WB 156(2) . . ?
O10W O6W H6W 13.9(18) . . ?
O10W O6W H2WC 122(2) . . ?
O10W O6W H6WA 7(4) . . ?
O1W O7W H1WA 24(5) . . ?
O1W O7W H2W 140(2) . . ?
O1W O7W H1W 49.5(15) . . ?
H1WA O7W H2W 133(6) . . ?
H1WA O7W H1W 27(6) . . ?
H2W O7W H1W 108.6(16) . . ?
H8WA O8W H8WB 108.5(15) . . ?
H8WA O8W H8WC 100(3) . . ?
H8WA O8W H8WD 31(2) . . ?
H8WB O8W H8WC 126(3) . . ?
H8WB O8W H8WD 132(2) . . ?
O9W O8W H8WA 66(2) . . ?
O9W O8W H8WB 146(3) . . ?
O9W O8W H8WC 35.1(8) . . ?
O9W O8W H8WD 35.1(8) . . ?
H8WC O8W H8WD 69.0(15) . . ?
O6W O9W H8WA 154.5(14) 2_585 . ?
O6W O9W H8WC 114.1(18) 2_585 . ?
O6W O9W H8WD 136(2) 2_585 . ?
O8W O9W H8WA 34.4(7) . . ?
O8W O9W H8WC 53(2) . . ?
O8W O9W H8WD 58.1(18) . . ?
H8WA O9W H8WC 86(2) . . ?
H8WA O9W H8WD 23.7(18) . . ?
H8WC O9W H8WD 108.4(17) . . ?
H3WB O10W H6W 137(2) . . ?
H3WB O10W H6WA 128(2) . . ?
H3WB O10W H10W 124(2) . . ?
O6W O10W H3WB 124.1(14) . . ?
O6W O10W H6W 13.8(17) . . ?
O6W O10W H6WA 7(4) . . ?
O6W O10W H10W 112(2) . . ?
H6W O10W H6WA 9(2) . . ?
H6W O10W H10W 99(2) . . ?
H6WA O10W H10W 108.5(17) . . ?
O5W O11W H11W 27.2(14) 2_485 . ?
O5W O11W H5W 82.2(16) 2_485 . ?
H11W O11W H5W 108.6(17) . . ?
O4W O12W H4WA 52.4(13) . . ?
O4W O12W H4WC 32.9(16) . . ?
O4W O12W H4WD 136(3) . . ?
H4WA O12W H4WC 75.6(17) . . ?
H4WA O12W H4WD 169(4) . . ?
H4WC O12W H4WD 108.6(16) . . ?
O3W O13W O3W 40.0(11) . 2_585 ?
O3W O13W H3WB 45.9(11) . . ?
O3W O13W H3WB 12.4(11) 2_585 . ?
O3W O13W H13W 145(3) . . ?
O3W O13W H13W 165(3) 2_585 . ?
O3W O13W H3W 94(3) . . ?
O3W O13W H3W 58(2) 2_585 . ?
H3WB O13W H13W 152(3) . . ?
H3WB O13W H3W 49(2) . . ?
H13W O13W H3W 108.5(16) . . ?
O3W O14W H3WC 55.6(19) . . ?
O3W O14W H14W 164(2) . . ?
H3WC O14W H14W 108.6(16) . . ?
H15A O15W H15B 108.5(17) . . ?
H1WB O16W H16A 81.7(19) . . ?
H1WB O16W H16B 166(3) . . ?
H16A O16W H16B 108.6(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
_geom_hbond_publ_flag
O7 H7 O3 0.851(10) 1.912(19) 2.693(4) 152(3) 2_676 yes
O1W H1WA O2W 0.850(9) 2.32(3) 2.893(17) 125(3) . yes
O7W H1WA O3 0.38(3) 2.54(3) 2.696(13) 110(4) . yes
O2W H2WA O1W 0.850(9) 2.35(2) 2.893(17) 122(2) . yes
O3W H3WB O6W 0.850(10) 2.761(16) 3.596(17) 168(2) . yes
O4W H4WA O6W 0.849(10) 3.01(2) 3.38(2) 108.2(16) . yes
O6W H6WA O3W 0.814(18) 2.91(3) 3.596(17) 144(4) . yes
O11W H5W O12W 0.850(10) 2.551(18) 3.199(15) 134(2) . yes
O13W H13W O11W 0.850(10) 1.62(3) 2.008(17) 105(2) . yes

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 C7 O2 57.2(9) . . . . ?
Zn1 O1 C7 C1 -126.9(5) . . . . ?
Zn1 O4 C9 O3 -7.2(10) 1_465 . . . ?
Zn1 O4 C9 C5 174.1(4) 1_465 . . . ?
Zn1 N1 C10 C11 179.21(10) . . . . ?
Zn1 N1 C14 C13 -179.2(6) . . . . ?
Zn1 N1' C10' C11' 172.1(12) . . . . ?
Zn1 N1' C14' C13' -174.4(17) . . . . ?
Zn1 N11 C101 C111 -165.4(14) . . . . ?
Zn1 N11 C141 C131 168(2) . . . . ?
Zn2 O2 C7 O1 3.7(8) . . . . ?
Zn2 O2 C7 C1 -172.3(4) . . . . ?
Zn2 O6 C8 O5 109.7(8) 2_666 . . . ?
Zn2 O6 C8 C3 -70.9(7) 2_666 . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C1 C2 C3 C8 -179.8(5) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
C2 C1 C7 O1 -9.8(8) . . . . ?
C2 C1 C7 O2 166.4(5) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C2 C3 C8 O5 163.9(7) . . . . ?
C2 C3 C8 O6 -15.5(9) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C5 C9 178.1(5) . . . . ?
C4 C3 C8 O5 -15.1(9) . . . . ?
C4 C3 C8 O6 165.4(6) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C4 C5 C9 O3 -174.5(6) . . . . ?
C4 C5 C9 O4 4.3(8) . . . . ?
C6 C1 C2 C3 -0.7(8) . . . . ?
C6 C1 C7 O1 172.1(5) . . . . ?
C6 C1 C7 O2 -11.6(8) . . . . ?
C6 C5 C9 O3 3.9(8) . . . . ?
C6 C5 C9 O4 -177.3(5) . . . . ?
C7 C1 C2 C3 -178.8(5) . . . . ?
C7 C1 C6 C5 179.7(5) . . . . ?
C8 C3 C4 C5 -179.6(5) . . . . ?
C9 C5 C6 C1 -179.5(5) . . . . ?
N1 C10 C11 C12 0.5(4) . . . . ?
C10 N1 C14 C13 0.0(10) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C15 178.9(6) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C11 C12 C15 C16 -0.8(14) . . . . ?
C12 C13 C14 N1 -0.5(13) . . . . ?
C12 C15 C16 C17 175.9(9) . . . . ?
C13 C12 C15 C16 179.0(9) . . . . ?
C14 N1 C10 C11 -0.1(4) . . . . ?
C15 C12 C13 C14 -178.9(8) . . . . ?
C15 C16 C17 C18 -177.6(9) . . . . ?
C15 C16 C17 C22 3.8(17) . . . . ?
C16 C17 C18 C19 -178.8(8) . . . . ?
C16 C17 C22 C21 178.1(9) . . . . ?
C17 C18 C19 C20 0.1(14) . . . . ?
C18 C17 C22 C21 -0.4(14) . . . . ?
C18 C19 C20 C21 0.3(14) . . . . ?
C18 C19 C20 C23 175.5(9) . . . . ?
C19 C20 C21 C22 -0.8(15) . . . . ?
C19 C20 C23 C24 176.5(13) . . . . ?
C20 C21 C22 C17 0.9(14) . . . . ?
C20 C23 C24 C25 -175.1(11) . . . . ?
C21 C20 C23 C24 -8(2) . . . . ?
C22 C17 C18 C19 -0.1(14) . . . . ?
C23 C20 C21 C22 -176.3(9) . . . . ?
C23 C24 C25 C26 1.6(16) . . . . ?
C23 C24 C25 C28 -177.1(10) . . . . ?
C24 C25 C26 C27 179.2(8) . . . . ?
C24 C25 C28 C29 179.9(8) . . . . ?
C25 C26 C27 N2 0.6(13) . . . . ?
C25 C28 C29 N2 1.3(12) . . . . ?
C26 C25 C28 C29 1.1(11) . . . . ?
C26 C27 N2 Zn2 -161.1(7) . . . 1_446 ?
C26 C27 N2 C29 1.7(12) . . . . ?
C28 C25 C26 C27 -2.0(12) . . . . ?
C28 C29 N2 Zn2 160.9(6) . . . 1_446 ?
C28 C29 N2 C27 -2.7(11) . . . . ?
N1' C10' C11' C12' 1(3) . . . . ?
C10' N1' C14' C13' 10(3) . . . . ?
C10' C11' C12' C13' 12(3) . . . . ?
C10' C11' C12' C15' -153.1(17) . . . . ?
C11' C12' C13' C14' -15(3) . . . . ?
C11' C12' C15' C16' -159.4(17) . . . . ?
C11' C12' C15' C24' 92(2) . . . 2_657 ?
C12' C13' C14' N1' 4(4) . . . . ?
C12' C15' C16' C17' 113.2(17) . . . . ?
C12' C15' C16' C23' -131.9(15) . . . 2_657 ?
C13' C12' C15' C16' 38(3) . . . . ?
C13' C12' C15' C24' -71(2) . . . 2_657 ?
C14' N1' C10' C11' -12(2) . . . . ?
C15' C12' C13' C14' 149(2) . . . . ?
C15' C16' C17' C18' -15(2) . . . . ?
C15' C16' C17' C22' 167.7(13) . . . . ?
C15' C24' C25' C26' -95.7(14) 2_657 . . . ?
C15' C24' C25' C28' 68.3(14) 2_657 . . . ?
C16' C17' C18' C19' 157.4(16) . . . . ?
C16' C17' C22' C21' -168.6(15) . . . . ?
C16' C23' C24' C15' 7.9(10) 2_657 . . 2_657 ?
C16' C23' C24' C25' -107.5(13) 2_657 . . . ?
C17' C18' C19' C20' 17(3) . . . . ?
C18' C17' C22' C21' 14(2) . . . . ?
C18' C19' C20' C21' 6(3) . . . . ?
C18' C19' C20' C23' -143(2) . . . . ?
C19' C20' C21' C22' -19(3) . . . . ?
C19' C20' C23' C16' 98(2) . . . 2_657 ?
C19' C20' C23' C24' -157.5(18) . . . . ?
C20' C21' C22' C17' 9(3) . . . . ?
C20' C23' C24' C15' -113.7(13) . . . 2_657 ?
C20' C23' C24' C25' 130.8(15) . . . . ?
C21' C20' C23' C16' -48(2) . . . 2_657 ?
C21' C20' C23' C24' 56(2) . . . . ?
C22' C17' C18' C19' -25(2) . . . . ?
C23' C16' C17' C18' -119.4(16) 2_657 . . . ?
C23' C16' C17' C22' 63.6(17) 2_657 . . . ?
C23' C20' C21' C22' 130.3(19) . . . . ?
C23' C24' C25' C26' 11.5(19) . . . . ?
C23' C24' C25' C28' 175.5(11) . . . . ?
C24' C15' C16' C17' -122.8(11) 2_657 . . . ?
C24' C15' C16' C23' -7.9(10) 2_657 . . 2_657 ?
C24' C25' C26' C27' 167.6(14) . . . . ?
C24' C25' C28' C29' -161.6(12) . . . . ?
C25' C26' C27' N2' -5(3) . . . . ?
C25' C28' C29' N2' -8(2) . . . . ?
C26' C25' C28' C29' 3(2) . . . . ?
C26' C27' N2' Zn2 -167.7(13) . . . 1_446 ?
C26' C27' N2' C29' 0(3) . . . . ?
C28' C25' C26' C27' 3(2) . . . . ?
C28' C29' N2' Zn2 173.9(11) . . . 1_446 ?
C28' C29' N2' C27' 6(2) . . . . ?
N11 C101 C111 C121 -6(3) . . . . ?
C101 N11 C141 C131 15(4) . . . . ?
C101 C111 C121 C131 23(3) . . . . ?
C101 C111 C121 C151 -148.8(19) . . . . ?
C111 C121 C131 C141 -23(4) . . . . ?
C111 C121 C151 C161 -24(3) . . . . ?
C111 C121 C151 C241 91(2) . . . 2_657 ?
C121 C131 C141 N11 4(4) . . . . ?
C121 C151 C161 C171 -114.9(15) . . . . ?
C121 C151 C161 C231 122.7(15) . . . 2_657 ?
C131 C121 C151 C161 164(2) . . . . ?
C131 C121 C151 C241 -81(3) . . . 2_657 ?
C141 N11 C101 C111 -13(3) . . . . ?
C151 C121 C131 C141 149(2) . . . . ?
C151 C161 C171 C181 170.2(8) . . . . ?
C151 C161 C171 C221 -53.4(17) . . . . ?
C151 C241 C251 C261 -95.8(17) 2_657 . . . ?
C151 C241 C251 C281 77.4(16) 2_657 . . . ?
C161 C171 C181 C191 149.8(6) . . . . ?
C161 C171 C221 C211 -132.1(14) . . . . ?
C161 C231 C241 C151 2.1(9) 2_657 . . 2_657 ?
C161 C231 C241 C251 116.6(14) 2_657 . . . ?
C171 C181 C191 C201 0.0(3) . . . . ?
C181 C171 C221 C211 0.1(6) . . . . ?
C181 C191 C201 C211 0.0(6) . . . . ?
C181 C191 C201 C231 -133.5(10) . . . . ?
C191 C201 C211 C221 0.0(8) . . . . ?
C191 C201 C231 C161 66.3(17) . . . 2_657 ?
C191 C201 C231 C241 -48.5(15) . . . . ?
C201 C211 C221 C171 -0.1(9) . . . . ?
C201 C231 C241 C151 131.9(10) . . . 2_657 ?
C201 C231 C241 C251 -113.7(15) . . . . ?
C211 C201 C231 C161 -69.0(12) . . . 2_657 ?
C211 C201 C231 C241 176.2(8) . . . . ?
C221 C171 C181 C191 0.0(3) . . . . ?
C231 C161 C171 C181 -94.0(10) 2_657 . . . ?
C231 C161 C171 C221 42(2) 2_657 . . . ?
C231 C201 C211 C221 141.4(8) . . . . ?
C231 C241 C251 C261 160.9(14) . . . . ?
C231 C241 C251 C281 -26(2) . . . . ?
C241 C151 C161 C171 120.3(10) 2_657 . . . ?
C241 C151 C161 C231 -2.1(9) 2_657 . . 2_657 ?
C241 C251 C261 C271 163.6(16) . . . . ?
C241 C251 C281 C291 -150.8(17) . . . . ?
C251 C261 C271 N21 -4(3) . . . . ?
C251 C281 C291 N21 -22(3) . . . . ?
C261 C251 C281 C291 23(3) . . . . ?
C261 C271 N21 Zn2 -163.8(17) . . . 1_446 ?
C261 C271 N21 C291 7(3) . . . . ?
C281 C251 C261 C271 -10(2) . . . . ?
C281 C291 N21 Zn2 174.6(15) . . . 1_446 ?
C281 C291 N21 C271 6(3) . . . . ?
O13W O3W O13W O3W -0.001(6) 2_585 . . 2_585 ?

_olex2_submission_special_instructions 'No special instructions were received'
