# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_R-Zn-NMe0619
_database_code_depnum_ccdc_archive 'CCDC 2340521'
loop_
_audit_author_name
_audit_author_address
'Daiki Tauchi'
;Ibaraki University
Japan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 N2 O6 Zn, 2(C46 H36 N2 O4 Zn), 2(O)'
_chemical_formula_sum            'C69.50 H54 N3 O8 Zn1.50'
_chemical_formula_weight         1157.21

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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   35.6573(7)
_cell_length_b                   8.2326(2)
_cell_length_c                   18.9983(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.879(2)
_cell_angle_gamma                90
_cell_volume                     5576.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32779
_cell_measurement_theta_min      2.4480
_cell_measurement_theta_max      29.1260

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             2404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            52124
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12778
_reflns_number_gt                11485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0544P)²+1.9379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12778
_refine_ls_number_parameters     774
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66655(2) 0.52996(5) 0.32781(2) 0.02897(11) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.11789(9) 0.000000 0.03723(17) Uani 1 2 d S T P . .
N1 N 0.71557(8) 0.4145(4) 0.33770(15) 0.0366(7) Uani 1 1 d . . . . .
N2 N 0.61717(8) 0.4203(4) 0.31086(15) 0.0378(7) Uani 1 1 d . . . . .
N3 N 0.55072(8) -0.0001(5) 0.01092(15) 0.0455(9) Uani 1 1 d . . . . .
O1 O 0.66589(7) 0.6147(3) 0.42117(12) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.67609(7) 0.9122(3) 0.56062(16) 0.0423(7) Uani 1 1 d . . . . .
O3 O 0.66769(6) 0.6402(3) 0.23897(11) 0.0308(5) Uani 1 1 d . . . . .
O4 O 0.65836(7) 0.9637(3) 0.11371(17) 0.0434(7) Uani 1 1 d . . . . .
O5 O 0.49796(7) 0.1501(4) 0.10210(13) 0.0443(7) Uani 1 1 d . . . . .
O6 O 0.50780(7) 0.4272(4) 0.23938(18) 0.0508(8) Uani 1 1 d . . . . .
C1 C 0.68538(9) 0.5518(4) 0.47480(16) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.71839(8) 0.4528(4) 0.46526(17) 0.0270(7) Uani 1 1 d . . . . .
C3 C 0.73883(9) 0.3980(4) 0.52292(18) 0.0318(8) Uani 1 1 d . . . . .
H1 H 0.761166 0.337957 0.515387 0.038 Uiso 1 1 calc R U . . .
C4 C 0.72772(9) 0.4281(4) 0.59204(17) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.74760(11) 0.3632(5) 0.6513(2) 0.0427(9) Uani 1 1 d . . . . .
H2 H 0.769514 0.300041 0.644176 0.051 Uiso 1 1 calc R U . . .
C6 C 0.73575(12) 0.3900(5) 0.7177(2) 0.0481(10) Uani 1 1 d . . . . .
H3 H 0.748923 0.343841 0.756642 0.058 Uiso 1 1 calc R U . . .
C7 C 0.70386(11) 0.4866(5) 0.72869(19) 0.0415(9) Uani 1 1 d . . . . .
H4 H 0.695961 0.507068 0.775384 0.050 Uiso 1 1 calc R U . . .
C8 C 0.68397(10) 0.5517(5) 0.67320(18) 0.0338(9) Uani 1 1 d . . . . .
H5 H 0.662527 0.616660 0.682016 0.041 Uiso 1 1 calc R U . . .
C9 C 0.69498(8) 0.5235(5) 0.60269(15) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.67426(9) 0.5835(4) 0.54377(17) 0.0237(7) Uani 1 1 d . . . . .
C11 C 0.63928(8) 0.6790(4) 0.55526(16) 0.0248(7) Uani 1 1 d . . . . .
C12 C 0.60372(10) 0.6017(5) 0.55951(17) 0.0252(7) Uani 1 1 d . . . . .
C13 C 0.59961(10) 0.4295(5) 0.55232(19) 0.0337(8) Uani 1 1 d . . . . .
H6 H 0.621122 0.363920 0.544965 0.040 Uiso 1 1 calc R U . . .
C14 C 0.56492(11) 0.3580(5) 0.5559(2) 0.0415(10) Uani 1 1 d . . . . .
H7 H 0.562665 0.243579 0.551028 0.050 Uiso 1 1 calc R U . . .
C15 C 0.53280(11) 0.4523(6) 0.5668(2) 0.0448(11) Uani 1 1 d . . . . .
H8 H 0.508928 0.401428 0.569010 0.054 Uiso 1 1 calc R U . . .
C16 C 0.53560(11) 0.6162(6) 0.5742(2) 0.0414(10) Uani 1 1 d . . . . .
H9 H 0.513605 0.678731 0.581468 0.050 Uiso 1 1 calc R U . . .
C17 C 0.57085(9) 0.6948(5) 0.57127(17) 0.0289(8) Uani 1 1 d . . . . .
C18 C 0.57484(10) 0.8652(5) 0.58057(18) 0.0348(8) Uani 1 1 d . . . . .
H10 H 0.553259 0.929077 0.589635 0.042 Uiso 1 1 calc R U . . .
C19 C 0.60867(9) 0.9384(5) 0.57681(18) 0.0338(8) Uani 1 1 d . . . . .
H11 H 0.610578 1.052624 0.582990 0.041 Uiso 1 1 calc R U . . .
C20 C 0.64118(9) 0.8460(4) 0.56374(17) 0.0291(7) Uani 1 1 d . . . . .
C21 C 0.67864(15) 1.0868(5) 0.5583(3) 0.0597(15) Uani 1 1 d . . . . .
H12 H 0.664740 1.127463 0.517056 0.089 Uiso 1 1 calc R U . . .
H13 H 0.705018 1.119116 0.555218 0.089 Uiso 1 1 calc R U . . .
H14 H 0.667897 1.132662 0.601143 0.089 Uiso 1 1 calc R U . . .
C22 C 0.73236(9) 0.3995(4) 0.39750(19) 0.0345(8) Uani 1 1 d . . . . .
H15 H 0.756281 0.348702 0.397578 0.041 Uiso 1 1 calc R U . . .
C23 C 0.73528(14) 0.3557(8) 0.2756(2) 0.0692(16) Uani 1 1 d . . . . .
H16 H 0.758348 0.299926 0.290475 0.104 Uiso 1 1 calc R U . . .
H17 H 0.741575 0.447912 0.245354 0.104 Uiso 1 1 calc R U . . .
H18 H 0.719100 0.279991 0.249393 0.104 Uiso 1 1 calc R U . . .
C24 C 0.64970(9) 0.5891(4) 0.18174(17) 0.0239(7) Uani 1 1 d . . . . .
C25 C 0.61657(8) 0.4870(4) 0.18539(17) 0.0259(7) Uani 1 1 d . . . . .
C26 C 0.59766(8) 0.4427(4) 0.12416(17) 0.0290(7) Uani 1 1 d . . . . .
H37 H 0.575466 0.379486 0.127514 0.035 Uiso 1 1 calc R U . . .
C27 C 0.61018(8) 0.4881(4) 0.05726(17) 0.0298(7) Uani 1 1 d . . . . .
C28 C 0.59202(10) 0.4334(5) -0.00568(19) 0.0407(9) Uani 1 1 d . . . . .
H38 H 0.570628 0.365022 -0.002896 0.049 Uiso 1 1 calc R U . . .
C29 C 0.60512(10) 0.4783(6) -0.07000(19) 0.0484(11) Uani 1 1 d . . . . .
H39 H 0.593063 0.439755 -0.111700 0.058 Uiso 1 1 calc R U . . .
C30 C 0.63617(11) 0.5807(5) -0.07455(19) 0.0444(12) Uani 1 1 d . . . . .
H40 H 0.644558 0.614512 -0.119452 0.053 Uiso 1 1 calc R U . . .
C31 C 0.65472(9) 0.6331(5) -0.01507(17) 0.0345(8) Uani 1 1 d . . . . .
H41 H 0.676090 0.701052 -0.019329 0.041 Uiso 1 1 calc R U . . .
C32 C 0.64245(9) 0.5871(4) 0.05291(17) 0.0262(8) Uani 1 1 d . . . . .
C33 C 0.66210(8) 0.6350(4) 0.11558(16) 0.0217(6) Uani 1 1 d . . . . .
C34 C 0.69669(8) 0.7365(4) 0.10894(16) 0.0234(6) Uani 1 1 d . . . . .
C35 C 0.73258(9) 0.6632(4) 0.10062(16) 0.0235(7) Uani 1 1 d . . . . .
C36 C 0.73770(10) 0.4934(4) 0.09980(19) 0.0320(8) Uani 1 1 d . . . . .
H42 H 0.716543 0.424120 0.103974 0.038 Uiso 1 1 calc R U . . .
C37 C 0.77255(10) 0.4267(5) 0.0931(2) 0.0414(9) Uani 1 1 d . . . . .
H43 H 0.775273 0.311930 0.093093 0.050 Uiso 1 1 calc R U . . .
C38 C 0.80435(10) 0.5253(7) 0.0863(2) 0.0409(9) Uani 1 1 d . . . . .
H44 H 0.828485 0.477492 0.082608 0.049 Uiso 1 1 calc R U . . .
C39 C 0.80052(10) 0.6897(5) 0.0849(2) 0.0347(9) Uani 1 1 d . . . . .
H45 H 0.822050 0.755984 0.078982 0.042 Uiso 1 1 calc R U . . .
C40 C 0.76473(9) 0.7636(5) 0.09210(17) 0.0264(7) Uani 1 1 d . . . . .
C41 C 0.75997(9) 0.9333(4) 0.09119(18) 0.0324(7) Uani 1 1 d . . . . .
H46 H 0.781188 1.001230 0.084951 0.039 Uiso 1 1 calc R U . . .
C42 C 0.72569(9) 1.0017(4) 0.09905(19) 0.0340(8) Uani 1 1 d . . . . .
H47 H 0.723125 1.116535 0.098772 0.041 Uiso 1 1 calc R U . . .
C43 C 0.69385(9) 0.9025(4) 0.10763(17) 0.0273(7) Uani 1 1 d . . . . .
C44 C 0.65419(12) 1.1349(6) 0.1155(4) 0.0684(16) Uani 1 1 d . . . . .
H48 H 0.668485 1.178946 0.155619 0.103 Uiso 1 1 calc R U . . .
H49 H 0.627609 1.162304 0.120392 0.103 Uiso 1 1 calc R U . . .
H50 H 0.663583 1.181706 0.071755 0.103 Uiso 1 1 calc R U . . .
C45 C 0.60159(9) 0.4182(4) 0.24973(18) 0.0341(8) Uani 1 1 d . . . . .
H51 H 0.577824 0.366579 0.245943 0.041 Uiso 1 1 calc R U . . .
C46 C 0.59634(14) 0.3480(7) 0.3690(2) 0.0661(15) Uani 1 1 d . . . . .
H52 H 0.589907 0.432793 0.402940 0.099 Uiso 1 1 calc R U . . .
H53 H 0.611896 0.265321 0.392337 0.099 Uiso 1 1 calc R U . . .
H54 H 0.573314 0.297673 0.350523 0.099 Uiso 1 1 calc R U . . .
C47 C 0.51762(10) 0.0818(4) 0.15270(19) 0.0302(8) Uani 1 1 d . . . . .
C48 C 0.55112(9) -0.0106(4) 0.13949(17) 0.0285(7) Uani 1 1 d . . . . .
C49 C 0.57180(9) -0.0758(4) 0.19479(18) 0.0324(7) Uani 1 1 d . . . . .
H19 H 0.594262 -0.132856 0.184883 0.039 Uiso 1 1 calc R U . . .
C50 C 0.56080(9) -0.0605(4) 0.26474(18) 0.0323(7) Uani 1 1 d . . . . .
C51 C 0.58148(11) -0.1322(5) 0.3213(2) 0.0431(9) Uani 1 1 d . . . . .
H20 H 0.603683 -0.191439 0.311716 0.052 Uiso 1 1 calc R U . . .
C52 C 0.56998(12) -0.1172(5) 0.3887(2) 0.0508(11) Uani 1 1 d . . . . .
H21 H 0.583670 -0.168132 0.425924 0.061 Uiso 1 1 calc R U . . .
C53 C 0.53756(11) -0.0256(6) 0.4033(2) 0.0466(10) Uani 1 1 d . . . . .
H22 H 0.530029 -0.012300 0.450739 0.056 Uiso 1 1 calc R U . . .
C54 C 0.51685(10) 0.0442(6) 0.35042(19) 0.0378(9) Uani 1 1 d . . . . .
H23 H 0.494906 0.103687 0.361600 0.045 Uiso 1 1 calc R U . . .
C55 C 0.52744(9) 0.0295(5) 0.27924(17) 0.0302(7) Uani 1 1 d . . . . .
C56 C 0.50633(10) 0.0981(4) 0.22284(18) 0.0285(7) Uani 1 1 d . . . . .
C57 C 0.47129(9) 0.1926(4) 0.23662(17) 0.0298(7) Uani 1 1 d . . . . .
C58 C 0.43572(10) 0.1137(5) 0.24020(17) 0.0278(7) Uani 1 1 d . . . . .
C59 C 0.43165(11) -0.0578(5) 0.2327(2) 0.0354(9) Uani 1 1 d . . . . .
H24 H 0.453312 -0.123411 0.226959 0.043 Uiso 1 1 calc R U . . .
C60 C 0.39714(11) -0.1291(5) 0.2337(2) 0.0415(10) Uani 1 1 d . . . . .
H25 H 0.395109 -0.243516 0.228233 0.050 Uiso 1 1 calc R U . . .
C61 C 0.36470(12) -0.0364(6) 0.2426(2) 0.0464(11) Uani 1 1 d . . . . .
H26 H 0.340800 -0.087447 0.242503 0.056 Uiso 1 1 calc R U . . .
C62 C 0.36751(11) 0.1285(6) 0.2514(2) 0.0396(10) Uani 1 1 d . . . . .
H27 H 0.345439 0.191043 0.257809 0.047 Uiso 1 1 calc R U . . .
C63 C 0.40282(9) 0.2067(5) 0.25102(18) 0.0309(8) Uani 1 1 d . . . . .
C64 C 0.40667(10) 0.3765(5) 0.26010(18) 0.0361(8) Uani 1 1 d . . . . .
H28 H 0.384974 0.440329 0.268218 0.043 Uiso 1 1 calc R U . . .
C65 C 0.44052(10) 0.4498(5) 0.25749(18) 0.0362(8) Uani 1 1 d . . . . .
H29 H 0.442387 0.563844 0.264246 0.043 Uiso 1 1 calc R U . . .
C66 C 0.47297(10) 0.3582(5) 0.24482(18) 0.0340(8) Uani 1 1 d . . . . .
C67 C 0.51162(18) 0.5959(7) 0.2455(5) 0.103(3) Uani 1 1 d . . . . .
H30 H 0.497704 0.649058 0.207076 0.154 Uiso 1 1 calc R U . . .
H31 H 0.538201 0.625237 0.243076 0.154 Uiso 1 1 calc R U . . .
H32 H 0.501617 0.631453 0.290757 0.154 Uiso 1 1 calc R U . . .
C68 C 0.56558(9) -0.0415(5) 0.06974(18) 0.0358(8) Uani 1 1 d . . . . .
H33 H 0.588660 -0.098832 0.067667 0.043 Uiso 1 1 calc R U . . .
C69 C 0.57146(14) -0.0426(8) -0.0527(2) 0.0777(18) Uani 1 1 d . . . . .
H34 H 0.593192 -0.109665 -0.039682 0.117 Uiso 1 1 calc R U . . .
H35 H 0.580014 0.056905 -0.075755 0.117 Uiso 1 1 calc R U . . .
H36 H 0.555017 -0.103347 -0.085005 0.117 Uiso 1 1 calc R U . . .
O7 O 0.66753(17) 0.0099(11) 0.3554(14) 0.236(13) Uani 0.678(17) 1 d . . P A 1
O8 O 0.6671(3) -0.0023(14) 0.2759(7) 0.060(4) Uani 0.322(17) 1 d . . P A 2
O9 O 0.500000 0.3814(6) 0.000000 0.0801(17) Uani 1 2 d S T P . .
C70 C 0.4998(3) 0.499(2) 0.0614(11) 0.146(9) Uani 0.5 1 d . . P . .
O11 O 0.4850(6) 0.695(3) 0.0983(12) 0.126(7) Uani 0.25 1 d . . P . .
O10 O 0.5123(4) 0.5577(18) 0.0958(8) 0.065(4) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.906(2) . ?
Zn1 O3 1.917(2) . ?
Zn1 N1 1.996(3) . ?
Zn1 N2 2.001(3) . ?
Zn2 O5 1.960(2) 2_655 ?
Zn2 O5 1.960(2) . ?
Zn2 N3 2.061(3) 2_655 ?
Zn2 N3 2.061(3) . ?
Zn2 O9 2.170(5) . ?
N1 C22 1.282(4) . ?
N1 C23 1.465(5) . ?
N2 C45 1.280(5) . ?
N2 C46 1.466(5) . ?
N3 C68 1.276(5) . ?
N3 C69 1.468(5) . ?
O1 C1 1.329(4) . ?
O2 C20 1.361(4) . ?
O2 C21 1.441(5) . ?
O3 C24 1.323(4) . ?
O4 C43 1.369(4) . ?
O4 C44 1.417(6) . ?
O5 C47 1.308(4) . ?
O6 C66 1.371(4) . ?
O6 C67 1.400(5) . ?
C1 C10 1.399(4) . ?
C1 C2 1.446(4) . ?
C2 C3 1.382(5) . ?
C2 C22 1.455(5) . ?
C3 C4 1.399(5) . ?
C4 C5 1.426(5) . ?
C4 C9 1.424(5) . ?
C5 C6 1.354(6) . ?
C6 C7 1.405(6) . ?
C7 C8 1.371(5) . ?
C8 C9 1.421(4) . ?
C9 C10 1.420(5) . ?
C10 C11 1.493(4) . ?
C11 C20 1.386(5) . ?
C11 C12 1.422(5) . ?
C12 C17 1.421(5) . ?
C12 C13 1.432(5) . ?
C13 C14 1.372(5) . ?
C14 C15 1.402(6) . ?
C15 C16 1.360(6) . ?
C16 C17 1.416(6) . ?
C17 C18 1.421(5) . ?
C18 C19 1.351(5) . ?
C19 C20 1.412(5) . ?
C24 C33 1.391(4) . ?
C24 C25 1.452(4) . ?
C25 C26 1.385(4) . ?
C25 C45 1.456(4) . ?
C26 C27 1.404(5) . ?
C27 C32 1.414(5) . ?
C27 C28 1.424(5) . ?
C28 C29 1.366(5) . ?
C29 C30 1.396(6) . ?
C30 C31 1.370(5) . ?
C31 C32 1.421(5) . ?
C32 C33 1.428(4) . ?
C33 C34 1.497(4) . ?
C34 C43 1.371(5) . ?
C34 C35 1.426(4) . ?
C35 C36 1.410(6) . ?
C35 C40 1.425(5) . ?
C36 C37 1.366(5) . ?
C37 C38 1.402(6) . ?
C38 C39 1.360(7) . ?
C39 C40 1.422(5) . ?
C40 C41 1.407(5) . ?
C41 C42 1.356(5) . ?
C42 C43 1.410(4) . ?
C47 C56 1.404(5) . ?
C47 C48 1.441(5) . ?
C48 C49 1.383(5) . ?
C48 C68 1.452(5) . ?
C49 C50 1.397(5) . ?
C50 C51 1.422(5) . ?
C50 C55 1.432(5) . ?
C51 C52 1.357(6) . ?
C52 C53 1.411(6) . ?
C53 C54 1.365(6) . ?
C54 C55 1.415(5) . ?
C55 C56 1.417(5) . ?
C56 C57 1.498(5) . ?
C57 C66 1.373(5) . ?
C57 C58 1.428(5) . ?
C58 C63 1.418(5) . ?
C58 C59 1.427(5) . ?
C59 C60 1.364(5) . ?
C60 C61 1.398(6) . ?
C61 C62 1.371(7) . ?
C62 C63 1.414(5) . ?
C63 C64 1.415(6) . ?
C64 C65 1.351(5) . ?
C65 C66 1.405(5) . ?
O9 C70 1.519(15) . ?
O9 C70 1.519(15) 2_655 ?
C70 O10 0.919(17) . ?
C70 O11 1.84(2) . ?
O11 O10 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 130.28(11) . . ?
O1 Zn1 N1 96.31(11) . . ?
O3 Zn1 N1 106.13(11) . . ?
O1 Zn1 N2 106.95(11) . . ?
O3 Zn1 N2 95.88(11) . . ?
N1 Zn1 N2 124.58(14) . . ?
O5 Zn2 O5 164.5(2) 2_655 . ?
O5 Zn2 N3 90.56(11) 2_655 2_655 ?
O5 Zn2 N3 96.75(12) . 2_655 ?
O5 Zn2 N3 96.75(12) 2_655 . ?
O5 Zn2 N3 90.57(11) . . ?
N3 Zn2 N3 123.7(2) 2_655 . ?
O5 Zn2 O9 82.23(10) 2_655 . ?
O5 Zn2 O9 82.23(10) . . ?
N3 Zn2 O9 118.13(11) 2_655 . ?
N3 Zn2 O9 118.13(11) . . ?
C22 N1 C23 117.3(3) . . ?
C22 N1 Zn1 121.7(2) . . ?
C23 N1 Zn1 120.8(3) . . ?
C45 N2 C46 117.4(3) . . ?
C45 N2 Zn1 121.4(2) . . ?
C46 N2 Zn1 121.1(3) . . ?
C68 N3 C69 116.7(3) . . ?
C68 N3 Zn2 124.5(2) . . ?
C69 N3 Zn2 118.8(3) . . ?
C1 O1 Zn1 123.8(2) . . ?
C20 O2 C21 117.3(3) . . ?
C24 O3 Zn1 123.8(2) . . ?
C43 O4 C44 117.7(3) . . ?
C47 O5 Zn2 129.9(2) . . ?
C66 O6 C67 119.4(4) . . ?
O1 C1 C10 119.5(3) . . ?
O1 C1 C2 122.7(3) . . ?
C10 C1 C2 117.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C22 114.8(3) . . ?
C1 C2 C22 124.8(3) . . ?
C2 C3 C4 122.2(3) . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 C9 118.4(3) . . ?
C5 C4 C9 119.5(3) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C7 119.7(3) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 120.9(4) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 C4 119.8(3) . . ?
C8 C9 C4 117.6(3) . . ?
C1 C10 C9 121.5(3) . . ?
C1 C10 C11 119.0(3) . . ?
C9 C10 C11 119.6(3) . . ?
C20 C11 C12 118.7(3) . . ?
C20 C11 C10 120.0(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C17 120.4(3) . . ?
C11 C12 C13 121.9(3) . . ?
C17 C12 C13 117.7(4) . . ?
C14 C13 C12 120.7(4) . . ?
C13 C14 C15 120.6(4) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C17 120.9(4) . . ?
C16 C17 C18 122.3(4) . . ?
C16 C17 C12 119.6(4) . . ?
C18 C17 C12 118.1(3) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 C20 120.4(3) . . ?
O2 C20 C11 115.8(3) . . ?
O2 C20 C19 123.1(3) . . ?
C11 C20 C19 121.1(3) . . ?
N1 C22 C2 126.4(3) . . ?
O3 C24 C33 120.0(3) . . ?
O3 C24 C25 122.0(3) . . ?
C33 C24 C25 118.0(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C45 115.0(3) . . ?
C24 C25 C45 125.0(3) . . ?
C25 C26 C27 122.2(3) . . ?
C26 C27 C32 118.5(3) . . ?
C26 C27 C28 121.9(3) . . ?
C32 C27 C28 119.6(3) . . ?
C29 C28 C27 120.5(4) . . ?
C28 C29 C30 120.1(3) . . ?
C31 C30 C29 120.8(4) . . ?
C30 C31 C32 121.0(4) . . ?
C27 C32 C31 118.0(3) . . ?
C27 C32 C33 120.0(3) . . ?
C31 C32 C33 122.0(3) . . ?
C24 C33 C32 121.3(3) . . ?
C24 C33 C34 120.1(3) . . ?
C32 C33 C34 118.6(3) . . ?
C43 C34 C35 119.1(3) . . ?
C43 C34 C33 119.9(3) . . ?
C35 C34 C33 121.0(3) . . ?
C36 C35 C40 118.0(3) . . ?
C36 C35 C34 122.5(3) . . ?
C40 C35 C34 119.5(3) . . ?
C37 C36 C35 121.2(3) . . ?
C36 C37 C38 120.9(4) . . ?
C39 C38 C37 119.8(4) . . ?
C38 C39 C40 120.9(3) . . ?
C41 C40 C35 118.7(3) . . ?
C41 C40 C39 122.1(3) . . ?
C35 C40 C39 119.2(3) . . ?
C42 C41 C40 121.3(3) . . ?
C41 C42 C43 120.1(3) . . ?
O4 C43 C34 115.7(3) . . ?
O4 C43 C42 122.9(3) . . ?
C34 C43 C42 121.4(3) . . ?
N2 C45 C25 126.7(3) . . ?
O5 C47 C56 119.9(3) . . ?
O5 C47 C48 122.3(3) . . ?
C56 C47 C48 117.8(3) . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 C68 115.6(3) . . ?
C47 C48 C68 123.9(3) . . ?
C48 C49 C50 122.3(3) . . ?
C49 C50 C51 122.1(3) . . ?
C49 C50 C55 118.4(3) . . ?
C51 C50 C55 119.5(3) . . ?
C52 C51 C50 121.0(4) . . ?
C51 C52 C53 119.6(4) . . ?
C54 C53 C52 121.0(4) . . ?
C53 C54 C55 121.2(4) . . ?
C54 C55 C56 122.8(3) . . ?
C54 C55 C50 117.6(3) . . ?
C56 C55 C50 119.6(3) . . ?
C47 C56 C55 121.5(3) . . ?
C47 C56 C57 117.8(3) . . ?
C55 C56 C57 120.6(3) . . ?
C66 C57 C58 118.9(3) . . ?
C66 C57 C56 120.0(3) . . ?
C58 C57 C56 121.1(3) . . ?
C63 C58 C57 119.9(4) . . ?
C63 C58 C59 117.7(4) . . ?
C57 C58 C59 122.3(4) . . ?
C60 C59 C58 121.0(4) . . ?
C59 C60 C61 121.0(4) . . ?
C62 C61 C60 119.7(4) . . ?
C61 C62 C63 120.9(4) . . ?
C64 C63 C58 118.1(3) . . ?
C64 C63 C62 122.3(4) . . ?
C58 C63 C62 119.6(4) . . ?
C65 C64 C63 121.5(3) . . ?
C64 C65 C66 120.3(4) . . ?
O6 C66 C57 116.1(3) . . ?
O6 C66 C65 122.7(3) . . ?
C57 C66 C65 121.2(3) . . ?
N3 C68 C48 127.2(3) . . ?
C70 O9 C70 100.5(17) . 2_655 ?
C70 O9 Zn2 129.8(9) . . ?
C70 O9 Zn2 129.7(9) 2_655 . ?
O10 C70 O9 150.8(16) . . ?
O10 C70 O11 53.8(13) . . ?
O9 C70 O11 149.1(15) . . ?
O10 O11 C70 29.8(8) . . ?
C70 O10 O11 96.4(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C10 -158.6(2) . . . . ?
Zn1 O1 C1 C2 22.5(5) . . . . ?
O1 C1 C2 C3 176.3(3) . . . . ?
C10 C1 C2 C3 -2.7(5) . . . . ?
O1 C1 C2 C22 -5.2(5) . . . . ?
C10 C1 C2 C22 175.8(3) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
C22 C2 C3 C4 -175.3(3) . . . . ?
C2 C3 C4 C5 176.1(3) . . . . ?
C2 C3 C4 C9 -2.4(5) . . . . ?
C3 C4 C5 C6 -178.1(4) . . . . ?
C9 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C10 177.4(4) . . . . ?
C7 C8 C9 C4 -1.2(5) . . . . ?
C3 C4 C9 C10 0.9(5) . . . . ?
C5 C4 C9 C10 -177.6(3) . . . . ?
C3 C4 C9 C8 179.5(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
O1 C1 C10 C9 -177.8(3) . . . . ?
C2 C1 C10 C9 1.2(5) . . . . ?
O1 C1 C10 C11 3.8(5) . . . . ?
C2 C1 C10 C11 -177.2(3) . . . . ?
C8 C9 C10 C1 -179.0(3) . . . . ?
C4 C9 C10 C1 -0.4(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C4 C9 C10 C11 178.1(3) . . . . ?
C1 C10 C11 C20 -92.8(4) . . . . ?
C9 C10 C11 C20 88.7(4) . . . . ?
C1 C10 C11 C12 88.7(4) . . . . ?
C9 C10 C11 C12 -89.7(4) . . . . ?
C20 C11 C12 C17 0.8(5) . . . . ?
C10 C11 C12 C17 179.3(3) . . . . ?
C20 C11 C12 C13 -179.1(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C17 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 -178.4(4) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C11 C12 C17 C16 179.0(3) . . . . ?
C13 C12 C17 C16 -1.1(5) . . . . ?
C11 C12 C17 C18 -1.8(5) . . . . ?
C13 C12 C17 C18 178.1(3) . . . . ?
C16 C17 C18 C19 -179.3(3) . . . . ?
C12 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C21 O2 C20 C11 170.7(4) . . . . ?
C21 O2 C20 C19 -11.1(6) . . . . ?
C12 C11 C20 O2 178.6(3) . . . . ?
C10 C11 C20 O2 0.2(5) . . . . ?
C12 C11 C20 C19 0.4(5) . . . . ?
C10 C11 C20 C19 -178.0(3) . . . . ?
C18 C19 C20 O2 -178.8(3) . . . . ?
C18 C19 C20 C11 -0.7(5) . . . . ?
C23 N1 C22 C2 178.5(4) . . . . ?
Zn1 N1 C22 C2 3.6(5) . . . . ?
C3 C2 C22 N1 169.5(4) . . . . ?
C1 C2 C22 N1 -9.1(6) . . . . ?
Zn1 O3 C24 C33 -155.9(2) . . . . ?
Zn1 O3 C24 C25 25.0(4) . . . . ?
O3 C24 C25 C26 177.0(3) . . . . ?
C33 C24 C25 C26 -2.1(5) . . . . ?
O3 C24 C25 C45 -5.8(5) . . . . ?
C33 C24 C25 C45 175.1(3) . . . . ?
C24 C25 C26 C27 2.5(5) . . . . ?
C45 C25 C26 C27 -175.0(3) . . . . ?
C25 C26 C27 C32 -2.3(5) . . . . ?
C25 C26 C27 C28 175.8(3) . . . . ?
C26 C27 C28 C29 -179.3(4) . . . . ?
C32 C27 C28 C29 -1.3(6) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
C28 C29 C30 C31 2.3(6) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C26 C27 C32 C31 -179.6(3) . . . . ?
C28 C27 C32 C31 2.3(5) . . . . ?
C26 C27 C32 C33 1.7(5) . . . . ?
C28 C27 C32 C33 -176.4(3) . . . . ?
C30 C31 C32 C27 -1.1(5) . . . . ?
C30 C31 C32 C33 177.6(3) . . . . ?
O3 C24 C33 C32 -177.5(3) . . . . ?
C25 C24 C33 C32 1.6(5) . . . . ?
O3 C24 C33 C34 2.5(5) . . . . ?
C25 C24 C33 C34 -178.4(3) . . . . ?
C27 C32 C33 C24 -1.4(5) . . . . ?
C31 C32 C33 C24 179.9(3) . . . . ?
C27 C32 C33 C34 178.6(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C24 C33 C34 C43 -91.0(4) . . . . ?
C32 C33 C34 C43 89.0(4) . . . . ?
C24 C33 C34 C35 91.9(4) . . . . ?
C32 C33 C34 C35 -88.0(4) . . . . ?
C43 C34 C35 C36 -178.6(3) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C43 C34 C35 C40 0.8(5) . . . . ?
C33 C34 C35 C40 177.9(3) . . . . ?
C40 C35 C36 C37 1.9(5) . . . . ?
C34 C35 C36 C37 -178.7(3) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C37 C38 C39 C40 1.6(7) . . . . ?
C36 C35 C40 C41 178.6(3) . . . . ?
C34 C35 C40 C41 -0.9(5) . . . . ?
C36 C35 C40 C39 -1.5(5) . . . . ?
C34 C35 C40 C39 179.1(3) . . . . ?
C38 C39 C40 C41 179.7(4) . . . . ?
C38 C39 C40 C35 -0.2(6) . . . . ?
C35 C40 C41 C42 0.8(5) . . . . ?
C39 C40 C41 C42 -179.2(3) . . . . ?
C40 C41 C42 C43 -0.7(5) . . . . ?
C44 O4 C43 C34 177.5(4) . . . . ?
C44 O4 C43 C42 -3.8(6) . . . . ?
C35 C34 C43 O4 178.0(3) . . . . ?
C33 C34 C43 O4 0.9(5) . . . . ?
C35 C34 C43 C42 -0.7(5) . . . . ?
C33 C34 C43 C42 -177.8(3) . . . . ?
C41 C42 C43 O4 -178.0(3) . . . . ?
C41 C42 C43 C34 0.6(5) . . . . ?
C46 N2 C45 C25 178.0(4) . . . . ?
Zn1 N2 C45 C25 1.7(5) . . . . ?
C26 C25 C45 N2 168.6(4) . . . . ?
C24 C25 C45 N2 -8.7(6) . . . . ?
Zn2 O5 C47 C56 -166.9(3) . . . . ?
Zn2 O5 C47 C48 13.4(5) . . . . ?
O5 C47 C48 C49 177.6(3) . . . . ?
C56 C47 C48 C49 -2.1(5) . . . . ?
O5 C47 C48 C68 -2.1(5) . . . . ?
C56 C47 C48 C68 178.2(3) . . . . ?
C47 C48 C49 C50 2.3(5) . . . . ?
C68 C48 C49 C50 -178.0(3) . . . . ?
C48 C49 C50 C51 177.9(3) . . . . ?
C48 C49 C50 C55 -1.7(5) . . . . ?
C49 C50 C51 C52 -179.2(4) . . . . ?
C55 C50 C51 C52 0.3(6) . . . . ?
C50 C51 C52 C53 -1.7(6) . . . . ?
C51 C52 C53 C54 2.1(6) . . . . ?
C52 C53 C54 C55 -1.1(6) . . . . ?
C53 C54 C55 C56 179.0(4) . . . . ?
C53 C54 C55 C50 -0.3(6) . . . . ?
C49 C50 C55 C54 -179.7(3) . . . . ?
C51 C50 C55 C54 0.7(5) . . . . ?
C49 C50 C55 C56 0.9(5) . . . . ?
C51 C50 C55 C56 -178.6(3) . . . . ?
O5 C47 C56 C55 -178.3(4) . . . . ?
C48 C47 C56 C55 1.4(5) . . . . ?
O5 C47 C56 C57 0.9(5) . . . . ?
C48 C47 C56 C57 -179.4(3) . . . . ?
C54 C55 C56 C47 179.8(4) . . . . ?
C50 C55 C56 C47 -0.9(5) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C50 C55 C56 C57 179.9(3) . . . . ?
C47 C56 C57 C66 -86.7(4) . . . . ?
C55 C56 C57 C66 92.5(4) . . . . ?
C47 C56 C57 C58 92.2(4) . . . . ?
C55 C56 C57 C58 -88.6(4) . . . . ?
C66 C57 C58 C63 0.9(5) . . . . ?
C56 C57 C58 C63 -177.9(3) . . . . ?
C66 C57 C58 C59 -179.6(4) . . . . ?
C56 C57 C58 C59 1.6(5) . . . . ?
C63 C58 C59 C60 2.1(6) . . . . ?
C57 C58 C59 C60 -177.5(3) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C59 C60 C61 C62 -0.9(7) . . . . ?
C60 C61 C62 C63 0.5(7) . . . . ?
C57 C58 C63 C64 -1.9(5) . . . . ?
C59 C58 C63 C64 178.6(3) . . . . ?
C57 C58 C63 C62 177.2(3) . . . . ?
C59 C58 C63 C62 -2.3(5) . . . . ?
C61 C62 C63 C64 -179.9(4) . . . . ?
C61 C62 C63 C58 1.1(6) . . . . ?
C58 C63 C64 C65 1.1(5) . . . . ?
C62 C63 C64 C65 -178.0(3) . . . . ?
C63 C64 C65 C66 0.7(5) . . . . ?
C67 O6 C66 C57 178.6(6) . . . . ?
C67 O6 C66 C65 -1.0(7) . . . . ?
C58 C57 C66 O6 -178.7(3) . . . . ?
C56 C57 C66 O6 0.2(5) . . . . ?
C58 C57 C66 C65 0.8(5) . . . . ?
C56 C57 C66 C65 179.7(3) . . . . ?
C64 C65 C66 O6 177.8(3) . . . . ?
C64 C65 C66 C57 -1.7(6) . . . . ?
C69 N3 C68 C48 178.6(5) . . . . ?
Zn2 N3 C68 C48 -2.2(6) . . . . ?
C49 C48 C68 N3 176.9(4) . . . . ?
C47 C48 C68 N3 -3.4(6) . . . . ?
C70 O9 C70 O10 -96(5) 2_655 . . . ?
Zn2 O9 C70 O10 84(5) . . . . ?
C70 O9 C70 O11 34(2) 2_655 . . . ?
Zn2 O9 C70 O11 -146(2) . . . . ?
O9 C70 O11 O10 -152(4) . . . . ?
O9 C70 O10 O11 151(5) . . . . ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_S-Zn-NMe_0619
_database_code_depnum_ccdc_archive 'CCDC 2340522'
loop_
_audit_author_name
_audit_author_address
'Daiki Tauchi'
;Ibaraki University
Japan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 N2 O6 Zn, 2(C46 H36 N2 O4 Zn), 2(O)'
_chemical_formula_sum            'C69.50 H54 N3 O8 Zn1.50'
_chemical_formula_weight         1157.21

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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   35.7404(7)
_cell_length_b                   8.2238(2)
_cell_length_c                   18.9816(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.815(2)
_cell_angle_gamma                90
_cell_volume                     5578.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32137
_cell_measurement_theta_min      2.4650
_cell_measurement_theta_max      27.8160

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             2404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            51292
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12822
_reflns_number_gt                11645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0543P)²+1.7956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12822
_refine_ls_number_parameters     774
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33324(2) 0.47170(5) 0.67254(2) 0.02894(11) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.87752(8) 1.000000 0.03503(15) Uani 1 2 d S T P . .
N1 N 0.28437(8) 0.5872(4) 0.66276(15) 0.0361(7) Uani 1 1 d . . . . .
N2 N 0.38250(8) 0.5812(4) 0.68981(15) 0.0369(7) Uani 1 1 d . . . . .
N3 N 0.44903(8) 0.9940(5) 0.98940(15) 0.0440(8) Uani 1 1 d . . . . .
O1 O 0.33382(7) 0.3867(3) 0.57928(11) 0.0316(5) Uani 1 1 d . . . . .
O2 O 0.32377(7) 0.0897(3) 0.43937(16) 0.0419(7) Uani 1 1 d . . . . .
O3 O 0.33208(6) 0.3593(3) 0.76096(11) 0.0313(5) Uani 1 1 d . . . . .
O4 O 0.34154(7) 0.0343(3) 0.88600(17) 0.0431(7) Uani 1 1 d . . . . .
O5 O 0.50217(7) 0.8499(4) 0.89717(13) 0.0476(7) Uani 1 1 d . . . . .
O6 O 0.49216(7) 0.5735(4) 0.75910(18) 0.0504(8) Uani 1 1 d . . . . .
C1 C 0.31446(9) 0.4495(4) 0.52565(16) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.28158(8) 0.5489(4) 0.53510(16) 0.0261(6) Uani 1 1 d . . . . .
C3 C 0.26128(9) 0.6036(4) 0.47731(18) 0.0305(7) Uani 1 1 d . . . . .
H1 H 0.238962 0.663518 0.484824 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27241(9) 0.5739(4) 0.40825(17) 0.0296(7) Uani 1 1 d . . . . .
C5 C 0.25272(10) 0.6387(5) 0.3490(2) 0.0419(9) Uani 1 1 d . . . . .
H2 H 0.230909 0.702377 0.356109 0.050 Uiso 1 1 calc R U . . .
C6 C 0.26463(12) 0.6109(5) 0.2826(2) 0.0484(10) Uani 1 1 d . . . . .
H3 H 0.251446 0.656365 0.243452 0.058 Uiso 1 1 calc R U . . .
C7 C 0.29636(11) 0.5153(5) 0.27178(18) 0.0421(9) Uani 1 1 d . . . . .
H4 H 0.304459 0.495861 0.225079 0.051 Uiso 1 1 calc R U . . .
C8 C 0.31605(10) 0.4489(5) 0.32732(17) 0.0329(8) Uani 1 1 d . . . . .
H5 H 0.337280 0.382858 0.318447 0.039 Uiso 1 1 calc R U . . .
C9 C 0.30513(8) 0.4775(5) 0.39777(15) 0.0267(6) Uani 1 1 d . . . . .
C10 C 0.32569(9) 0.4179(4) 0.45657(17) 0.0241(7) Uani 1 1 d . . . . .
C11 C 0.36071(8) 0.3225(4) 0.44512(15) 0.0252(6) Uani 1 1 d . . . . .
C12 C 0.39598(10) 0.4000(4) 0.44106(17) 0.0258(7) Uani 1 1 d . . . . .
C13 C 0.40026(10) 0.5717(5) 0.44840(19) 0.0329(8) Uani 1 1 d . . . . .
H6 H 0.378774 0.637264 0.455734 0.039 Uiso 1 1 calc R U . . .
C14 C 0.43460(10) 0.6438(5) 0.4451(2) 0.0419(9) Uani 1 1 d . . . . .
H7 H 0.436730 0.758413 0.449855 0.050 Uiso 1 1 calc R U . . .
C15 C 0.46690(11) 0.5492(6) 0.4347(2) 0.0467(11) Uani 1 1 d . . . . .
H8 H 0.490741 0.599943 0.432992 0.056 Uiso 1 1 calc R U . . .
C16 C 0.46401(11) 0.3858(6) 0.4272(2) 0.0411(10) Uani 1 1 d . . . . .
H9 H 0.485967 0.323091 0.420204 0.049 Uiso 1 1 calc R U . . .
C17 C 0.42882(9) 0.3070(5) 0.42948(17) 0.0300(8) Uani 1 1 d . . . . .
C18 C 0.42486(10) 0.1364(5) 0.42001(18) 0.0344(8) Uani 1 1 d . . . . .
H10 H 0.446398 0.072474 0.410958 0.041 Uiso 1 1 calc R U . . .
C19 C 0.39110(9) 0.0634(4) 0.42362(17) 0.0334(7) Uani 1 1 d . . . . .
H11 H 0.389160 -0.050972 0.417388 0.040 Uiso 1 1 calc R U . . .
C20 C 0.35870(9) 0.1560(4) 0.43658(17) 0.0293(7) Uani 1 1 d . . . . .
C21 C 0.32136(14) -0.0849(5) 0.4412(3) 0.0570(14) Uani 1 1 d . . . . .
H12 H 0.335700 -0.126176 0.481760 0.086 Uiso 1 1 calc R U . . .
H13 H 0.331633 -0.129864 0.397705 0.086 Uiso 1 1 calc R U . . .
H14 H 0.295115 -0.117602 0.445234 0.086 Uiso 1 1 calc R U . . .
C22 C 0.26753(9) 0.6018(4) 0.60304(18) 0.0329(7) Uani 1 1 d . . . . .
H15 H 0.243596 0.652058 0.603066 0.039 Uiso 1 1 calc R U . . .
C23 C 0.26475(14) 0.6471(7) 0.7251(2) 0.0680(15) Uani 1 1 d . . . . .
H16 H 0.241038 0.697455 0.710442 0.102 Uiso 1 1 calc R U . . .
H17 H 0.280373 0.727783 0.749587 0.102 Uiso 1 1 calc R U . . .
H18 H 0.259739 0.556038 0.756927 0.102 Uiso 1 1 calc R U . . .
C24 C 0.35000(9) 0.4097(4) 0.81820(17) 0.0237(7) Uani 1 1 d . . . . .
C25 C 0.38300(8) 0.5125(4) 0.81510(16) 0.0255(7) Uani 1 1 d . . . . .
C26 C 0.40198(8) 0.5552(4) 0.87632(17) 0.0285(7) Uani 1 1 d . . . . .
H37 H 0.424190 0.618005 0.873067 0.034 Uiso 1 1 calc R U . . .
C27 C 0.38945(8) 0.5086(4) 0.94326(16) 0.0283(7) Uani 1 1 d . . . . .
C28 C 0.40755(9) 0.5614(5) 1.00616(18) 0.0384(8) Uani 1 1 d . . . . .
H38 H 0.428950 0.629477 1.003519 0.046 Uiso 1 1 calc R U . . .
C29 C 0.39459(10) 0.5155(6) 1.07044(19) 0.0460(10) Uani 1 1 d . . . . .
H39 H 0.406707 0.552736 1.112279 0.055 Uiso 1 1 calc R U . . .
C30 C 0.36355(10) 0.4138(5) 1.07453(19) 0.0409(10) Uani 1 1 d . . . . .
H40 H 0.355123 0.379587 1.119392 0.049 Uiso 1 1 calc R U . . .
C31 C 0.34488(9) 0.3621(5) 1.01485(17) 0.0325(7) Uani 1 1 d . . . . .
H41 H 0.323557 0.293973 1.018956 0.039 Uiso 1 1 calc R U . . .
C32 C 0.35716(9) 0.4095(4) 0.94717(16) 0.0250(7) Uani 1 1 d . . . . .
C33 C 0.33768(8) 0.3622(4) 0.88451(15) 0.0228(6) Uani 1 1 d . . . . .
C34 C 0.30308(8) 0.2604(4) 0.89077(15) 0.0237(6) Uani 1 1 d . . . . .
C35 C 0.26738(8) 0.3335(4) 0.89923(15) 0.0234(7) Uani 1 1 d . . . . .
C36 C 0.26202(9) 0.5038(4) 0.90020(18) 0.0322(8) Uani 1 1 d . . . . .
H42 H 0.283057 0.573668 0.896180 0.039 Uiso 1 1 calc R U . . .
C37 C 0.22745(10) 0.5694(5) 0.9068(2) 0.0408(9) Uani 1 1 d . . . . .
H43 H 0.224663 0.684271 0.906623 0.049 Uiso 1 1 calc R U . . .
C38 C 0.19562(10) 0.4704(6) 0.9137(2) 0.0412(9) Uani 1 1 d . . . . .
H44 H 0.171542 0.518136 0.917795 0.049 Uiso 1 1 calc R U . . .
C39 C 0.19954(10) 0.3064(5) 0.91465(19) 0.0347(8) Uani 1 1 d . . . . .
H45 H 0.178068 0.239747 0.920074 0.042 Uiso 1 1 calc R U . . .
C40 C 0.23528(9) 0.2327(4) 0.90762(17) 0.0274(7) Uani 1 1 d . . . . .
C41 C 0.24010(9) 0.0630(4) 0.90859(17) 0.0320(7) Uani 1 1 d . . . . .
H46 H 0.218978 -0.005231 0.915060 0.038 Uiso 1 1 calc R U . . .
C42 C 0.27433(9) -0.0051(4) 0.90047(18) 0.0342(7) Uani 1 1 d . . . . .
H47 H 0.276920 -0.120103 0.900586 0.041 Uiso 1 1 calc R U . . .
C43 C 0.30611(9) 0.0943(4) 0.89184(17) 0.0282(7) Uani 1 1 d . . . . .
C44 C 0.34599(12) -0.1370(6) 0.8836(3) 0.0660(15) Uani 1 1 d . . . . .
H48 H 0.331373 -0.181131 0.843938 0.099 Uiso 1 1 calc R U . . .
H49 H 0.337194 -0.184797 0.927674 0.099 Uiso 1 1 calc R U . . .
H50 H 0.372489 -0.163466 0.877559 0.099 Uiso 1 1 calc R U . . .
C45 C 0.39789(9) 0.5823(4) 0.75095(18) 0.0331(7) Uani 1 1 d . . . . .
H51 H 0.421576 0.634221 0.754927 0.040 Uiso 1 1 calc R U . . .
C46 C 0.40330(14) 0.6547(7) 0.6320(2) 0.0640(14) Uani 1 1 d . . . . .
H52 H 0.409568 0.570767 0.597516 0.096 Uiso 1 1 calc R U . . .
H53 H 0.426360 0.703944 0.650686 0.096 Uiso 1 1 calc R U . . .
H54 H 0.387881 0.738641 0.609233 0.096 Uiso 1 1 calc R U . . .
C47 C 0.48254(10) 0.9181(4) 0.84732(19) 0.0317(8) Uani 1 1 d . . . . .
C48 C 0.44891(9) 1.0097(4) 0.86049(17) 0.0300(7) Uani 1 1 d . . . . .
C49 C 0.42822(9) 1.0756(4) 0.80578(18) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.405858 1.132866 0.816005 0.039 Uiso 1 1 calc R U . . .
C50 C 0.43916(9) 1.0606(4) 0.73550(18) 0.0331(7) Uani 1 1 d . . . . .
C51 C 0.41847(11) 1.1333(5) 0.6794(2) 0.0420(9) Uani 1 1 d . . . . .
H20 H 0.396386 1.192716 0.689397 0.050 Uiso 1 1 calc R U . . .
C52 C 0.42973(12) 1.1191(5) 0.6115(2) 0.0503(10) Uani 1 1 d . . . . .
H21 H 0.415878 1.169717 0.574502 0.060 Uiso 1 1 calc R U . . .
C53 C 0.46222(11) 1.0285(5) 0.5967(2) 0.0455(10) Uani 1 1 d . . . . .
H22 H 0.469811 1.016674 0.549208 0.055 Uiso 1 1 calc R U . . .
C54 C 0.48288(10) 0.9578(6) 0.64911(18) 0.0376(8) Uani 1 1 d . . . . .
H23 H 0.504677 0.897865 0.637578 0.045 Uiso 1 1 calc R U . . .
C55 C 0.47241(9) 0.9721(5) 0.72083(16) 0.0305(6) Uani 1 1 d . . . . .
C56 C 0.49355(10) 0.9031(4) 0.77679(19) 0.0297(7) Uani 1 1 d . . . . .
C57 C 0.52860(9) 0.8088(4) 0.76258(17) 0.0306(7) Uani 1 1 d . . . . .
C58 C 0.56410(10) 0.8865(5) 0.75910(17) 0.0289(7) Uani 1 1 d . . . . .
C59 C 0.56822(10) 1.0585(5) 0.76684(19) 0.0342(8) Uani 1 1 d . . . . .
H24 H 0.546639 1.124364 0.772607 0.041 Uiso 1 1 calc R U . . .
C60 C 0.60255(11) 1.1292(5) 0.7661(2) 0.0411(9) Uani 1 1 d . . . . .
H25 H 0.604607 1.243630 0.771597 0.049 Uiso 1 1 calc R U . . .
C61 C 0.63510(11) 1.0359(6) 0.7572(2) 0.0453(11) Uani 1 1 d . . . . .
H26 H 0.658949 1.086949 0.757425 0.054 Uiso 1 1 calc R U . . .
C62 C 0.63228(11) 0.8723(6) 0.7483(2) 0.0397(9) Uani 1 1 d . . . . .
H27 H 0.654306 0.809521 0.742013 0.048 Uiso 1 1 calc R U . . .
C63 C 0.59698(9) 0.7941(5) 0.74821(17) 0.0304(8) Uani 1 1 d . . . . .
C64 C 0.59327(10) 0.6243(5) 0.73888(18) 0.0355(8) Uani 1 1 d . . . . .
H28 H 0.614931 0.560512 0.730693 0.043 Uiso 1 1 calc R U . . .
C65 C 0.55947(9) 0.5512(5) 0.74139(17) 0.0361(8) Uani 1 1 d . . . . .
H29 H 0.557612 0.436987 0.734731 0.043 Uiso 1 1 calc R U . . .
C66 C 0.52697(9) 0.6431(4) 0.75380(18) 0.0344(8) Uani 1 1 d . . . . .
C67 C 0.48792(18) 0.4068(7) 0.7500(5) 0.112(3) Uani 1 1 d . . . . .
H30 H 0.503730 0.349179 0.784452 0.169 Uiso 1 1 calc R U . . .
H31 H 0.495368 0.376681 0.702263 0.169 Uiso 1 1 calc R U . . .
H32 H 0.461685 0.376919 0.756917 0.169 Uiso 1 1 calc R U . . .
C68 C 0.43430(9) 1.0378(5) 0.93080(18) 0.0367(8) Uani 1 1 d . . . . .
H33 H 0.411270 1.095063 0.933227 0.044 Uiso 1 1 calc R U . . .
C69 C 0.42802(14) 1.0338(8) 1.0527(2) 0.0768(18) Uani 1 1 d . . . . .
H34 H 0.404767 1.089528 1.039266 0.115 Uiso 1 1 calc R U . . .
H35 H 0.443142 1.104884 1.083234 0.115 Uiso 1 1 calc R U . . .
H36 H 0.422082 0.933471 1.078123 0.115 Uiso 1 1 calc R U . . .
O7 O 0.33229(16) 0.9889(10) 0.6465(13) 0.226(12) Uani 0.681(16) 1 d . . P A 1
O8 O 0.3319(3) 1.0053(14) 0.7248(7) 0.060(4) Uani 0.319(16) 1 d . . P A 2
O9 O 0.500000 0.6187(6) 1.000000 0.0715(14) Uani 1 2 d S T P . .
C70 C 0.4999(3) 0.5002(19) 0.9305(9) 0.109(6) Uani 0.5 1 d . . P . .
O11 O 0.5145(4) 0.3095(19) 0.9015(9) 0.087(5) Uani 0.25 1 d . . P . .
O10 O 0.4870(3) 0.4363(12) 0.9027(6) 0.039(3) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.904(2) . ?
Zn1 O3 1.917(2) . ?
Zn1 N1 1.994(3) . ?
Zn1 N2 2.001(3) . ?
Zn2 O5 1.968(2) 2_657 ?
Zn2 O5 1.968(2) . ?
Zn2 N3 2.065(3) 2_657 ?
Zn2 N3 2.065(3) . ?
Zn2 O9 2.128(5) . ?
N1 C22 1.282(4) . ?
N1 C23 1.470(5) . ?
N2 C45 1.277(4) . ?
N2 C46 1.464(4) . ?
N3 C68 1.276(5) . ?
N3 C69 1.463(5) . ?
O1 C1 1.327(4) . ?
O2 C20 1.364(4) . ?
O2 C21 1.439(5) . ?
O3 C24 1.320(4) . ?
O4 C43 1.365(4) . ?
O4 C44 1.418(6) . ?
O5 C47 1.297(4) . ?
O6 C66 1.374(4) . ?
O6 C67 1.390(5) . ?
C1 C10 1.401(4) . ?
C1 C2 1.444(4) . ?
C2 C3 1.382(4) . ?
C2 C22 1.457(4) . ?
C3 C4 1.397(5) . ?
C4 C5 1.421(5) . ?
C4 C9 1.429(5) . ?
C5 C6 1.357(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.373(5) . ?
C8 C9 1.418(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.496(4) . ?
C11 C20 1.381(5) . ?
C11 C12 1.416(5) . ?
C12 C17 1.421(5) . ?
C12 C13 1.427(5) . ?
C13 C14 1.365(5) . ?
C14 C15 1.408(6) . ?
C15 C16 1.355(6) . ?
C16 C17 1.416(5) . ?
C17 C18 1.421(5) . ?
C18 C19 1.351(5) . ?
C19 C20 1.410(4) . ?
C24 C33 1.395(4) . ?
C24 C25 1.453(4) . ?
C25 C26 1.382(4) . ?
C25 C45 1.454(4) . ?
C26 C27 1.406(4) . ?
C27 C32 1.416(4) . ?
C27 C28 1.418(4) . ?
C28 C29 1.365(5) . ?
C29 C30 1.392(6) . ?
C30 C31 1.374(5) . ?
C31 C32 1.418(5) . ?
C32 C33 1.424(4) . ?
C33 C34 1.499(4) . ?
C34 C43 1.370(5) . ?
C34 C35 1.422(4) . ?
C35 C36 1.414(6) . ?
C35 C40 1.426(4) . ?
C36 C37 1.355(5) . ?
C37 C38 1.407(6) . ?
C38 C39 1.356(6) . ?
C39 C40 1.422(5) . ?
C40 C41 1.406(5) . ?
C41 C42 1.356(5) . ?
C42 C43 1.411(4) . ?
C47 C56 1.406(5) . ?
C47 C48 1.444(5) . ?
C48 C49 1.377(5) . ?
C48 C68 1.458(5) . ?
C49 C50 1.401(5) . ?
C50 C51 1.420(5) . ?
C50 C55 1.424(5) . ?
C51 C52 1.360(6) . ?
C52 C53 1.411(6) . ?
C53 C54 1.361(5) . ?
C54 C55 1.422(5) . ?
C55 C56 1.414(5) . ?
C56 C57 1.501(5) . ?
C57 C66 1.374(5) . ?
C57 C58 1.423(5) . ?
C58 C63 1.417(5) . ?
C58 C59 1.429(5) . ?
C59 C60 1.358(5) . ?
C60 C61 1.405(6) . ?
C61 C62 1.360(7) . ?
C62 C63 1.416(5) . ?
C63 C64 1.413(5) . ?
C64 C65 1.351(5) . ?
C65 C66 1.408(5) . ?
O9 C70 1.640(16) 2_657 ?
O9 C70 1.640(16) . ?
C70 O10 0.873(15) . ?
C70 O11 1.74(2) . ?
O11 O10 1.434(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 129.63(11) . . ?
O1 Zn1 N1 96.28(11) . . ?
O3 Zn1 N1 106.34(11) . . ?
O1 Zn1 N2 107.24(11) . . ?
O3 Zn1 N2 95.94(11) . . ?
N1 Zn1 N2 124.64(14) . . ?
O5 Zn2 O5 166.7(2) 2_657 . ?
O5 Zn2 N3 90.24(11) 2_657 2_657 ?
O5 Zn2 N3 95.92(12) . 2_657 ?
O5 Zn2 N3 95.92(12) 2_657 . ?
O5 Zn2 N3 90.24(11) . . ?
N3 Zn2 N3 124.7(2) 2_657 . ?
O5 Zn2 O9 83.36(10) 2_657 . ?
O5 Zn2 O9 83.36(10) . . ?
N3 Zn2 O9 117.64(11) 2_657 . ?
N3 Zn2 O9 117.64(11) . . ?
C22 N1 C23 117.2(3) . . ?
C22 N1 Zn1 121.8(2) . . ?
C23 N1 Zn1 120.8(3) . . ?
C45 N2 C46 117.4(3) . . ?
C45 N2 Zn1 121.3(2) . . ?
C46 N2 Zn1 121.2(3) . . ?
C68 N3 C69 116.3(3) . . ?
C68 N3 Zn2 124.6(2) . . ?
C69 N3 Zn2 119.1(3) . . ?
C1 O1 Zn1 123.9(2) . . ?
C20 O2 C21 117.1(3) . . ?
C24 O3 Zn1 123.6(2) . . ?
C43 O4 C44 117.8(3) . . ?
C47 O5 Zn2 130.2(2) . . ?
C66 O6 C67 119.9(4) . . ?
O1 C1 C10 119.5(3) . . ?
O1 C1 C2 122.8(3) . . ?
C10 C1 C2 117.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C22 114.9(3) . . ?
C1 C2 C22 124.8(3) . . ?
C2 C3 C4 122.3(3) . . ?
C3 C4 C5 122.2(3) . . ?
C3 C4 C9 118.2(3) . . ?
C5 C4 C9 119.7(3) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 119.8(3) . . ?
C8 C7 C6 121.3(3) . . ?
C7 C8 C9 120.9(4) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 C4 119.9(3) . . ?
C8 C9 C4 117.4(3) . . ?
C1 C10 C9 121.4(3) . . ?
C1 C10 C11 119.0(3) . . ?
C9 C10 C11 119.6(3) . . ?
C20 C11 C12 119.0(3) . . ?
C20 C11 C10 119.7(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C17 120.3(3) . . ?
C11 C12 C13 122.3(3) . . ?
C17 C12 C13 117.4(3) . . ?
C14 C13 C12 121.3(4) . . ?
C13 C14 C15 120.4(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 121.1(4) . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 C18 122.3(4) . . ?
C12 C17 C18 118.1(3) . . ?
C19 C18 C17 121.3(3) . . ?
C18 C19 C20 120.3(3) . . ?
O2 C20 C11 116.0(3) . . ?
O2 C20 C19 123.0(3) . . ?
C11 C20 C19 121.0(3) . . ?
N1 C22 C2 126.2(3) . . ?
O3 C24 C33 119.9(3) . . ?
O3 C24 C25 122.3(3) . . ?
C33 C24 C25 117.8(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 C45 115.0(3) . . ?
C24 C25 C45 124.8(3) . . ?
C25 C26 C27 122.1(3) . . ?
C26 C27 C32 118.3(3) . . ?
C26 C27 C28 122.0(3) . . ?
C32 C27 C28 119.6(3) . . ?
C29 C28 C27 120.8(3) . . ?
C28 C29 C30 119.8(3) . . ?
C31 C30 C29 121.2(3) . . ?
C30 C31 C32 120.6(3) . . ?
C27 C32 C31 118.0(3) . . ?
C27 C32 C33 120.2(3) . . ?
C31 C32 C33 121.8(3) . . ?
C24 C33 C32 121.3(3) . . ?
C24 C33 C34 119.9(3) . . ?
C32 C33 C34 118.7(3) . . ?
C43 C34 C35 119.4(3) . . ?
C43 C34 C33 119.5(3) . . ?
C35 C34 C33 121.0(3) . . ?
C36 C35 C34 122.8(3) . . ?
C36 C35 C40 117.7(3) . . ?
C34 C35 C40 119.5(3) . . ?
C37 C36 C35 121.3(3) . . ?
C36 C37 C38 121.2(4) . . ?
C39 C38 C37 119.6(4) . . ?
C38 C39 C40 121.0(3) . . ?
C41 C40 C39 122.1(3) . . ?
C41 C40 C35 118.7(3) . . ?
C39 C40 C35 119.2(3) . . ?
C42 C41 C40 121.3(3) . . ?
C41 C42 C43 120.2(3) . . ?
O4 C43 C34 115.7(3) . . ?
O4 C43 C42 123.3(3) . . ?
C34 C43 C42 121.1(3) . . ?
N2 C45 C25 126.9(3) . . ?
O5 C47 C56 120.1(3) . . ?
O5 C47 C48 122.8(3) . . ?
C56 C47 C48 117.1(3) . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 C68 115.6(3) . . ?
C47 C48 C68 123.4(3) . . ?
C48 C49 C50 122.0(3) . . ?
C49 C50 C51 121.9(3) . . ?
C49 C50 C55 118.4(3) . . ?
C51 C50 C55 119.7(3) . . ?
C52 C51 C50 121.1(4) . . ?
C51 C52 C53 119.3(4) . . ?
C54 C53 C52 121.3(4) . . ?
C53 C54 C55 121.1(4) . . ?
C56 C55 C54 122.7(3) . . ?
C56 C55 C50 119.8(3) . . ?
C54 C55 C50 117.5(3) . . ?
C47 C56 C55 121.8(3) . . ?
C47 C56 C57 117.5(3) . . ?
C55 C56 C57 120.7(3) . . ?
C66 C57 C58 118.5(3) . . ?
C66 C57 C56 120.0(3) . . ?
C58 C57 C56 121.5(3) . . ?
C63 C58 C57 120.5(4) . . ?
C63 C58 C59 117.5(4) . . ?
C57 C58 C59 122.1(3) . . ?
C60 C59 C58 120.9(4) . . ?
C59 C60 C61 121.2(4) . . ?
C62 C61 C60 119.7(4) . . ?
C61 C62 C63 120.9(4) . . ?
C64 C63 C62 122.0(4) . . ?
C64 C63 C58 118.1(3) . . ?
C62 C63 C58 119.8(4) . . ?
C65 C64 C63 121.2(3) . . ?
C64 C65 C66 120.5(4) . . ?
O6 C66 C57 116.2(3) . . ?
O6 C66 C65 122.6(3) . . ?
C57 C66 C65 121.2(3) . . ?
N3 C68 C48 127.2(3) . . ?
C70 O9 C70 107.1(13) 2_657 . ?
C70 O9 Zn2 126.5(6) 2_657 . ?
C70 O9 Zn2 126.5(6) . . ?
O10 C70 O9 147.1(15) . . ?
O10 C70 O11 55.0(12) . . ?
O9 C70 O11 142.3(12) . . ?
O10 O11 C70 29.9(6) . . ?
C70 O10 O11 95.2(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C10 158.2(2) . . . . ?
Zn1 O1 C1 C2 -22.5(4) . . . . ?
O1 C1 C2 C3 -176.4(3) . . . . ?
C10 C1 C2 C3 2.9(5) . . . . ?
O1 C1 C2 C22 4.9(5) . . . . ?
C10 C1 C2 C22 -175.9(3) . . . . ?
C1 C2 C3 C4 -3.6(5) . . . . ?
C22 C2 C3 C4 175.3(3) . . . . ?
C2 C3 C4 C5 -176.1(3) . . . . ?
C2 C3 C4 C9 2.7(5) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C9 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 C10 -176.9(3) . . . . ?
C7 C8 C9 C4 1.7(5) . . . . ?
C3 C4 C9 C10 -1.3(5) . . . . ?
C5 C4 C9 C10 177.6(3) . . . . ?
C3 C4 C9 C8 -179.9(3) . . . . ?
C5 C4 C9 C8 -1.1(5) . . . . ?
O1 C1 C10 C9 177.8(3) . . . . ?
C2 C1 C10 C9 -1.5(5) . . . . ?
O1 C1 C10 C11 -3.8(5) . . . . ?
C2 C1 C10 C11 176.9(3) . . . . ?
C8 C9 C10 C1 179.3(3) . . . . ?
C4 C9 C10 C1 0.8(5) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C4 C9 C10 C11 -177.6(3) . . . . ?
C1 C10 C11 C20 92.9(4) . . . . ?
C9 C10 C11 C20 -88.6(4) . . . . ?
C1 C10 C11 C12 -88.7(4) . . . . ?
C9 C10 C11 C12 89.8(4) . . . . ?
C20 C11 C12 C17 -1.0(4) . . . . ?
C10 C11 C12 C17 -179.4(3) . . . . ?
C20 C11 C12 C13 179.2(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 179.2(3) . . . . ?
C17 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C12 -1.0(6) . . . . ?
C15 C16 C17 C18 178.4(4) . . . . ?
C11 C12 C17 C16 -178.5(3) . . . . ?
C13 C12 C17 C16 1.3(5) . . . . ?
C11 C12 C17 C18 2.0(5) . . . . ?
C13 C12 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 178.9(3) . . . . ?
C12 C17 C18 C19 -1.7(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C21 O2 C20 C11 -171.0(4) . . . . ?
C21 O2 C20 C19 10.9(5) . . . . ?
C12 C11 C20 O2 -178.4(3) . . . . ?
C10 C11 C20 O2 0.0(4) . . . . ?
C12 C11 C20 C19 -0.3(5) . . . . ?
C10 C11 C20 C19 178.1(3) . . . . ?
C18 C19 C20 O2 178.6(3) . . . . ?
C18 C19 C20 C11 0.7(5) . . . . ?
C23 N1 C22 C2 -179.1(4) . . . . ?
Zn1 N1 C22 C2 -4.1(5) . . . . ?
C3 C2 C22 N1 -169.1(4) . . . . ?
C1 C2 C22 N1 9.7(6) . . . . ?
Zn1 O3 C24 C33 156.1(2) . . . . ?
Zn1 O3 C24 C25 -25.0(4) . . . . ?
O3 C24 C25 C26 -176.6(3) . . . . ?
C33 C24 C25 C26 2.4(4) . . . . ?
O3 C24 C25 C45 5.7(5) . . . . ?
C33 C24 C25 C45 -175.3(3) . . . . ?
C24 C25 C26 C27 -3.1(5) . . . . ?
C45 C25 C26 C27 174.9(3) . . . . ?
C25 C26 C27 C32 2.5(5) . . . . ?
C25 C26 C27 C28 -175.8(3) . . . . ?
C26 C27 C28 C29 179.4(3) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 C31 -1.9(6) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C26 C27 C32 C31 179.5(3) . . . . ?
C28 C27 C32 C31 -2.1(5) . . . . ?
C26 C27 C32 C33 -1.4(4) . . . . ?
C28 C27 C32 C33 177.0(3) . . . . ?
C30 C31 C32 C27 1.2(5) . . . . ?
C30 C31 C32 C33 -177.9(3) . . . . ?
O3 C24 C33 C32 177.7(3) . . . . ?
C25 C24 C33 C32 -1.4(5) . . . . ?
O3 C24 C33 C34 -2.8(5) . . . . ?
C25 C24 C33 C34 178.1(3) . . . . ?
C27 C32 C33 C24 0.9(5) . . . . ?
C31 C32 C33 C24 179.9(3) . . . . ?
C27 C32 C33 C34 -178.6(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C24 C33 C34 C43 91.6(4) . . . . ?
C32 C33 C34 C43 -88.9(4) . . . . ?
C24 C33 C34 C35 -91.7(4) . . . . ?
C32 C33 C34 C35 87.8(4) . . . . ?
C43 C34 C35 C36 178.7(3) . . . . ?
C33 C34 C35 C36 1.9(5) . . . . ?
C43 C34 C35 C40 -0.9(4) . . . . ?
C33 C34 C35 C40 -177.7(3) . . . . ?
C34 C35 C36 C37 178.5(3) . . . . ?
C40 C35 C36 C37 -1.9(5) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C38 C39 C40 C41 179.8(4) . . . . ?
C38 C39 C40 C35 -0.2(6) . . . . ?
C36 C35 C40 C41 -178.4(3) . . . . ?
C34 C35 C40 C41 1.2(5) . . . . ?
C36 C35 C40 C39 1.6(5) . . . . ?
C34 C35 C40 C39 -178.8(3) . . . . ?
C39 C40 C41 C42 178.7(3) . . . . ?
C35 C40 C41 C42 -1.2(5) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C44 O4 C43 C34 -177.2(4) . . . . ?
C44 O4 C43 C42 4.5(6) . . . . ?
C35 C34 C43 O4 -177.7(3) . . . . ?
C33 C34 C43 O4 -0.8(4) . . . . ?
C35 C34 C43 C42 0.7(5) . . . . ?
C33 C34 C43 C42 177.5(3) . . . . ?
C41 C42 C43 O4 177.5(3) . . . . ?
C41 C42 C43 C34 -0.7(5) . . . . ?
C46 N2 C45 C25 -178.0(4) . . . . ?
Zn1 N2 C45 C25 -1.6(5) . . . . ?
C26 C25 C45 N2 -169.0(4) . . . . ?
C24 C25 C45 N2 8.8(6) . . . . ?
Zn2 O5 C47 C56 168.0(3) . . . . ?
Zn2 O5 C47 C48 -12.6(6) . . . . ?
O5 C47 C48 C49 -177.8(3) . . . . ?
C56 C47 C48 C49 1.6(5) . . . . ?
O5 C47 C48 C68 1.5(5) . . . . ?
C56 C47 C48 C68 -179.1(3) . . . . ?
C47 C48 C49 C50 -1.6(5) . . . . ?
C68 C48 C49 C50 179.0(3) . . . . ?
C48 C49 C50 C51 -177.8(3) . . . . ?
C48 C49 C50 C55 1.0(5) . . . . ?
C49 C50 C51 C52 179.2(4) . . . . ?
C55 C50 C51 C52 0.4(6) . . . . ?
C50 C51 C52 C53 1.0(6) . . . . ?
C51 C52 C53 C54 -1.3(6) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C53 C54 C55 C56 -178.7(4) . . . . ?
C53 C54 C55 C50 1.1(6) . . . . ?
C49 C50 C55 C56 -0.4(5) . . . . ?
C51 C50 C55 C56 178.5(3) . . . . ?
C49 C50 C55 C54 179.7(3) . . . . ?
C51 C50 C55 C54 -1.4(5) . . . . ?
O5 C47 C56 C55 178.4(4) . . . . ?
C48 C47 C56 C55 -1.0(5) . . . . ?
O5 C47 C56 C57 -0.9(5) . . . . ?
C48 C47 C56 C57 179.7(3) . . . . ?
C54 C55 C56 C47 -179.7(4) . . . . ?
C50 C55 C56 C47 0.5(5) . . . . ?
C54 C55 C56 C57 -0.4(5) . . . . ?
C50 C55 C56 C57 179.8(3) . . . . ?
C47 C56 C57 C66 87.0(4) . . . . ?
C55 C56 C57 C66 -92.3(4) . . . . ?
C47 C56 C57 C58 -91.9(4) . . . . ?
C55 C56 C57 C58 88.8(4) . . . . ?
C66 C57 C58 C63 -1.2(5) . . . . ?
C56 C57 C58 C63 177.7(3) . . . . ?
C66 C57 C58 C59 179.2(4) . . . . ?
C56 C57 C58 C59 -1.9(5) . . . . ?
C63 C58 C59 C60 -2.1(6) . . . . ?
C57 C58 C59 C60 177.4(3) . . . . ?
C58 C59 C60 C61 0.4(6) . . . . ?
C59 C60 C61 C62 0.9(7) . . . . ?
C60 C61 C62 C63 -0.4(7) . . . . ?
C61 C62 C63 C64 179.8(4) . . . . ?
C61 C62 C63 C58 -1.4(6) . . . . ?
C57 C58 C63 C64 1.9(5) . . . . ?
C59 C58 C63 C64 -178.6(3) . . . . ?
C57 C58 C63 C62 -176.9(3) . . . . ?
C59 C58 C63 C62 2.6(5) . . . . ?
C62 C63 C64 C65 177.7(3) . . . . ?
C58 C63 C64 C65 -1.1(5) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C67 O6 C66 C57 179.2(6) . . . . ?
C67 O6 C66 C65 -1.9(7) . . . . ?
C58 C57 C66 O6 178.7(3) . . . . ?
C56 C57 C66 O6 -0.2(5) . . . . ?
C58 C57 C66 C65 -0.2(5) . . . . ?
C56 C57 C66 C65 -179.1(3) . . . . ?
C64 C65 C66 O6 -177.8(3) . . . . ?
C64 C65 C66 C57 1.0(5) . . . . ?
C69 N3 C68 C48 -178.4(4) . . . . ?
Zn2 N3 C68 C48 2.9(6) . . . . ?
C49 C48 C68 N3 -177.5(4) . . . . ?
C47 C48 C68 N3 3.1(6) . . . . ?
C70 O9 C70 O10 76(3) 2_657 . . . ?
Zn2 O9 C70 O10 -104(3) . . . . ?
C70 O9 C70 O11 -29.3(15) 2_657 . . . ?
Zn2 O9 C70 O11 150.7(15) . . . . ?
O9 C70 O11 O10 140(3) . . . . ?
O9 C70 O10 O11 -134(3) . . . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol'
_exptl_crystal_preparation       Luminescent
