# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
# 
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data_vhlk141201
_database_code_depnum_ccdc_archive 'CCDC 1403732'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H60 N16 O6 Zn, 2(C H4 O)'
_chemical_formula_sum            'C70 H68 N16 O8 Zn'
_chemical_formula_weight         1326.77

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                   14.4171(10)
_cell_length_b                   16.6908(12)
_cell_length_c                   17.8550(13)
_cell_angle_alpha                63.510(2)
_cell_angle_beta                 76.3030(10)
_cell_angle_gamma                74.9150(10)
_cell_volume                     3676.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.03

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83562
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         28.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17779
_reflns_number_gt                12938
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17779
_refine_ls_number_parameters     860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23763(14) 0.05390(14) 0.31374(13) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.17035(15) 0.02946(15) 0.28266(14) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.1016 0.0404 0.2952 0.038 Uiso 1 1 calc R U . . .
C3 C 0.22341(16) -0.01183(15) 0.23239(14) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.1989 -0.0348 0.2024 0.039 Uiso 1 1 calc R U . . .
C4 C 0.32398(15) -0.01481(14) 0.23260(13) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.40213(15) -0.05785(14) 0.19281(13) 0.0283(4) Uani 1 1 d . . . . .
C6 C 0.50026(15) -0.06689(13) 0.19741(13) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.57992(15) -0.11550(14) 0.15922(13) 0.0312(4) Uani 1 1 d . . . . .
H7 H 0.5752 -0.1459 0.1266 0.037 Uiso 1 1 calc R U . . .
C8 C 0.66229(16) -0.10974(15) 0.17836(14) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.7264 -0.1351 0.1616 0.039 Uiso 1 1 calc R U . . .
C9 C 0.63465(15) -0.05793(13) 0.22915(13) 0.0281(4) Uani 1 1 d . . . . .
C10 C 0.70020(14) -0.03743(14) 0.26213(13) 0.0287(4) Uani 1 1 d . . . . .
C11 C 0.67470(14) 0.00991(14) 0.31414(13) 0.0294(4) Uani 1 1 d . . . . .
C12 C 0.74266(16) 0.03661(16) 0.34233(14) 0.0343(5) Uani 1 1 d . . . . .
H12 H 0.8114 0.0225 0.3320 0.041 Uiso 1 1 calc R U . . .
C13 C 0.69005(15) 0.08575(16) 0.38644(14) 0.0342(5) Uani 1 1 d . . . . .
H13 H 0.7146 0.1125 0.4130 0.041 Uiso 1 1 calc R U . . .
C14 C 0.58955(14) 0.08937(14) 0.38501(13) 0.0281(4) Uani 1 1 d . . . . .
C15 C 0.51081(14) 0.13760(14) 0.42027(13) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.41261(15) 0.14116(15) 0.42026(13) 0.0294(4) Uani 1 1 d . . . . .
C17 C 0.33353(16) 0.18453(17) 0.46334(15) 0.0365(5) Uani 1 1 d . . . . .
H17 H 0.3387 0.2155 0.4953 0.044 Uiso 1 1 calc R U . . .
C18 C 0.25061(16) 0.17302(17) 0.44996(15) 0.0367(5) Uani 1 1 d . . . . .
H18 H 0.1865 0.1945 0.4706 0.044 Uiso 1 1 calc R U . . .
C19 C 0.27738(14) 0.12194(14) 0.39843(13) 0.0276(4) Uani 1 1 d . . . . .
C20 C 0.21178(14) 0.09764(14) 0.36915(13) 0.0266(4) Uani 1 1 d . . . . .
C21 C 0.10696(14) 0.11974(14) 0.40095(13) 0.0277(4) Uani 1 1 d . . . . .
C22 C 0.07625(16) 0.08468(16) 0.48805(14) 0.0352(5) Uani 1 1 d . . . . .
H22 H 0.1210 0.0431 0.5255 0.042 Uiso 1 1 calc R U . . .
C23 C -0.01778(16) 0.10945(17) 0.52046(15) 0.0392(5) Uani 1 1 d . . . . .
H23 H -0.0370 0.0855 0.5799 0.047 Uiso 1 1 calc R U . . .
C24 C -0.08489(15) 0.16934(16) 0.46682(16) 0.0360(5) Uani 1 1 d . . . . .
C25 C -0.05654(16) 0.20193(17) 0.38065(16) 0.0390(5) Uani 1 1 d . . . . .
H25 H -0.1023 0.2410 0.3433 0.047 Uiso 1 1 calc R U . . .
C26 C 0.03947(15) 0.17755(16) 0.34811(14) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.0585 0.2012 0.2887 0.041 Uiso 1 1 calc R U . . .
C27 C -0.18719(16) 0.19750(18) 0.50403(18) 0.0444(6) Uani 1 1 d . . . . .
H27A H -0.2307 0.2215 0.4605 0.053 Uiso 1 1 calc R U . . .
H27B H -0.2101 0.1436 0.5516 0.053 Uiso 1 1 calc R U . . .
C28 C -0.20356(18) 0.35763(18) 0.49172(17) 0.0427(6) Uani 1 1 d . . . . .
H28 H -0.2124 0.3918 0.4340 0.051 Uiso 1 1 calc R U . . .
C29 C -0.19959(17) 0.39009(18) 0.54894(18) 0.0437(6) Uani 1 1 d . . . . .
C30 C -0.2067(2) 0.4853(2) 0.5381(2) 0.0608(8) Uani 1 1 d . . . . .
H30A H -0.2744 0.5181 0.5331 0.073 Uiso 1 1 calc R U . . .
H30B H -0.1874 0.4850 0.5879 0.073 Uiso 1 1 calc R U . . .
C31 C -0.1435(3) 0.6212(2) 0.4478(2) 0.0779(11) Uani 1 1 d . . . . .
H31A H -0.2100 0.6502 0.4632 0.093 Uiso 1 1 calc R U . . .
H31B H -0.1248 0.6548 0.3864 0.093 Uiso 1 1 calc R U . . .
C32 C -0.0767(3) 0.6306(2) 0.4936(2) 0.0606(8) Uani 1 1 d . . . . .
H32A H -0.0131 0.5912 0.4886 0.073 Uiso 1 1 calc R U . . .
H32B H -0.0663 0.6944 0.4680 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0535(2) -0.6141(2) 0.3740(2) 0.0572(7) Uani 1 1 d . . . . .
H33A H 0.9889 -0.5764 0.3795 0.069 Uiso 1 1 calc R U . . .
H33B H 1.0453 -0.6782 0.3969 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0966(3) -0.5835(2) 0.2834(2) 0.0624(8) Uani 1 1 d . . . . .
H34A H 1.1657 -0.6126 0.2783 0.075 Uiso 1 1 calc R U . . .
H34B H 1.0618 -0.6008 0.2528 0.075 Uiso 1 1 calc R U . . .
C35 C 1.1309(2) -0.4502(2) 0.1632(2) 0.0570(7) Uani 1 1 d . . . . .
H35A H 1.0951 -0.4582 0.1267 0.068 Uiso 1 1 calc R U . . .
H35B H 1.1993 -0.4803 0.1564 0.068 Uiso 1 1 calc R U . . .
C36 C 1.12529(18) -0.3520(2) 0.14002(18) 0.0474(6) Uani 1 1 d . . . . .
C37 C 1.12675(17) -0.31110(19) 0.19180(18) 0.0457(6) Uani 1 1 d . . . . .
H37 H 1.1320 -0.3395 0.2504 0.055 Uiso 1 1 calc R U . . .
C38 C 1.10958(16) -0.14739(18) 0.16434(18) 0.0442(6) Uani 1 1 d . . . . .
H38A H 1.1368 -0.0967 0.1157 0.053 Uiso 1 1 calc R U . . .
H38B H 1.1466 -0.1672 0.2117 0.053 Uiso 1 1 calc R U . . .
C39 C 1.00403(15) -0.11505(17) 0.19041(16) 0.0374(5) Uani 1 1 d . . . . .
C40 C 0.96281(16) -0.15427(17) 0.27344(16) 0.0421(6) Uani 1 1 d . . . . .
H40 H 1.0018 -0.1984 0.3149 0.050 Uiso 1 1 calc R U . . .
C41 C 0.86397(16) -0.12929(16) 0.29655(15) 0.0386(5) Uani 1 1 d . . . . .
H41 H 0.8360 -0.1570 0.3538 0.046 Uiso 1 1 calc R U . . .
C42 C 0.80597(15) -0.06476(15) 0.23729(14) 0.0302(4) Uani 1 1 d . . . . .
C43 C 0.84864(18) -0.02482(19) 0.15436(15) 0.0455(6) Uani 1 1 d . . . . .
H43 H 0.8101 0.0202 0.1129 0.055 Uiso 1 1 calc R U . . .
C44 C 0.94597(18) -0.0496(2) 0.13141(16) 0.0486(6) Uani 1 1 d . . . . .
H44 H 0.9739 -0.0214 0.0742 0.058 Uiso 1 1 calc R U . . .
C45 C 0.53094(14) 0.19170(14) 0.46045(13) 0.0266(4) Uani 1 1 d . . . . .
C46 C 0.56891(15) 0.15072(14) 0.53589(13) 0.0294(4) Uani 1 1 d . . . . .
H46 H 0.5892 0.0866 0.5606 0.035 Uiso 1 1 calc R U . . .
C47 C 0.57752(16) 0.20306(15) 0.57567(14) 0.0318(4) Uani 1 1 d . . . . .
H47 H 0.6027 0.1745 0.6279 0.038 Uiso 1 1 calc R U . . .
C48 C 0.54942(15) 0.29709(15) 0.53918(13) 0.0303(4) Uani 1 1 d . . . . .
C49 C 0.51619(19) 0.33788(15) 0.46208(15) 0.0400(5) Uani 1 1 d . . . . .
H49 H 0.5000 0.4023 0.4354 0.048 Uiso 1 1 calc R U . . .
C50 C 0.50618(19) 0.28554(16) 0.42321(15) 0.0416(6) Uani 1 1 d . . . . .
H50 H 0.4821 0.3144 0.3705 0.050 Uiso 1 1 calc R U . . .
C51 C 0.54976(17) 0.35384(16) 0.58477(15) 0.0367(5) Uani 1 1 d . . . . .
H51A H 0.5945 0.3204 0.6277 0.044 Uiso 1 1 calc R U . . .
H51B H 0.5727 0.4110 0.5442 0.044 Uiso 1 1 calc R U . . .
C52 C 0.38463(19) 0.32059(17) 0.66752(16) 0.0439(6) Uani 1 1 d . . . . .
H52 H 0.3910 0.2589 0.6769 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3063(2) 0.37282(19) 0.69329(17) 0.0489(6) Uani 1 1 d . . . . .
C54 C 0.2112(2) 0.3489(2) 0.74376(19) 0.0609(8) Uani 1 1 d . . . . .
H54A H 0.1604 0.4042 0.7301 0.073 Uiso 1 1 calc R U . . .
H54B H 0.1924 0.3050 0.7294 0.073 Uiso 1 1 calc R U . . .
C55 C 0.1307(2) 0.2860(3) -0.1196(2) 0.0752(10) Uani 1 1 d . . . . .
H55A H 0.1073 0.2473 -0.1374 0.090 Uiso 1 1 calc R U . . .
H55B H 0.0806 0.3412 -0.1262 0.090 Uiso 1 1 calc R U . . .
C56 C 0.1477(3) 0.2349(3) -0.0288(2) 0.0936(13) Uani 1 1 d . . . . .
H56A H 0.0889 0.2106 0.0067 0.112 Uiso 1 1 calc R U . . .
H56B H 0.2021 0.1831 -0.0233 0.112 Uiso 1 1 calc R U . . .
C57 C 0.1940(6) 0.2476(4) 0.0837(3) 0.157(3) Uani 1 1 d . . . . .
H57A H 0.2399 0.1899 0.0907 0.188 Uiso 1 1 calc R U . . .
H57B H 0.1348 0.2333 0.1249 0.188 Uiso 1 1 calc R U . . .
C58 C 0.2401(3) 0.3102(3) 0.0988(3) 0.1015(16) Uani 1 1 d . . . . .
H58A H 0.3011 0.3221 0.0595 0.122 Uiso 1 1 calc R U . . .
H58B H 0.1955 0.3690 0.0891 0.122 Uiso 1 1 calc R U . . .
C59 C 0.3378(2) 0.3006(2) 0.1836(2) 0.0639(9) Uani 1 1 d . . . . .
H59A H 0.3419 0.2823 0.2438 0.077 Uiso 1 1 calc R U . . .
H59B H 0.3266 0.3679 0.1557 0.077 Uiso 1 1 calc R U . . .
C60 C 0.43208(17) 0.26393(16) 0.14331(15) 0.0408(5) Uani 1 1 d . . . . .
C61 C 0.48693(18) 0.30454(17) 0.06790(16) 0.0423(6) Uani 1 1 d . . . . .
H61 H 0.4722 0.3645 0.0260 0.051 Uiso 1 1 calc R U . . .
C62 C 0.64844(16) 0.24433(15) -0.00109(14) 0.0331(5) Uani 1 1 d . . . . .
H62A H 0.7092 0.2167 0.0245 0.040 Uiso 1 1 calc R U . . .
H62B H 0.6523 0.3085 -0.0400 0.040 Uiso 1 1 calc R U . . .
C63 C 0.63950(14) 0.19371(14) -0.05085(13) 0.0277(4) Uani 1 1 d . . . . .
C64 C 0.64441(18) 0.23629(15) -0.13649(14) 0.0370(5) Uani 1 1 d . . . . .
H64 H 0.6541 0.2976 -0.1650 0.044 Uiso 1 1 calc R U . . .
C65 C 0.63531(19) 0.19075(16) -0.18265(14) 0.0389(5) Uani 1 1 d . . . . .
H65 H 0.6406 0.2211 -0.2425 0.047 Uiso 1 1 calc R U . . .
C66 C 0.61870(14) 0.10242(14) -0.14321(13) 0.0265(4) Uani 1 1 d . . . . .
C67 C 0.6184(2) 0.05905(16) -0.05757(15) 0.0474(6) Uani 1 1 d . . . . .
H67 H 0.6107 -0.0029 -0.0292 0.057 Uiso 1 1 calc R U . . .
C68 C 0.6289(2) 0.10359(16) -0.01150(15) 0.0470(6) Uani 1 1 d . . . . .
H68 H 0.6289 0.0718 0.0478 0.056 Uiso 1 1 calc R U . . .
C69 C 1.3574(4) -0.5039(3) 0.2575(3) 0.1180(17) Uani 1 1 d . . . . .
H69A H 1.4055 -0.4866 0.2755 0.177 Uiso 1 1 calc R U . . .
H69B H 1.3650 -0.5704 0.2820 0.177 Uiso 1 1 calc R U . . .
H69C H 1.2921 -0.4782 0.2769 0.177 Uiso 1 1 calc R U . . .
C70 C 1.1003(5) -0.1857(5) -0.1582(3) 0.148(2) Uani 1 1 d . . . . .
H70A H 1.0584 -0.1469 -0.1309 0.221 Uiso 1 1 calc R U . . .
H70B H 1.0714 -0.1787 -0.2057 0.221 Uiso 1 1 calc R U . . .
H70C H 1.1643 -0.1679 -0.1790 0.221 Uiso 1 1 calc R U . . .
N1 N 0.33042(12) 0.02707(12) 0.28176(11) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.53559(12) -0.03333(11) 0.24027(11) 0.0269(4) Uani 1 1 d . . . . .
N3 N 0.58191(12) 0.04263(12) 0.34140(11) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.37699(12) 0.10373(12) 0.38123(11) 0.0268(4) Uani 1 1 d . . . . .
N5 N -0.19237(13) 0.26787(14) 0.53465(13) 0.0366(4) Uani 1 1 d . . . . .
N6 N -0.18191(18) 0.24333(17) 0.61474(15) 0.0535(6) Uani 1 1 d . . . . .
N7 N -0.18560(18) 0.31835(17) 0.62297(15) 0.0525(6) Uani 1 1 d . . . . .
N8 N 1.11655(16) -0.28699(17) 0.06192(15) 0.0510(6) Uani 1 1 d . . . . .
N9 N 1.11253(15) -0.20635(17) 0.06165(15) 0.0494(5) Uani 1 1 d . . . . .
N10 N 1.11922(13) -0.22286(15) 0.14108(14) 0.0407(5) Uani 1 1 d . . . . .
N11 N 0.45121(15) 0.37472(13) 0.62599(12) 0.0382(4) Uani 1 1 d . . . . .
N12 N 0.4171(2) 0.45739(15) 0.62491(16) 0.0592(7) Uani 1 1 d . . . . .
N13 N 0.3274(2) 0.45600(17) 0.66636(17) 0.0644(7) Uani 1 1 d . . . . .
N14 N 0.48061(12) 0.17835(12) 0.18302(11) 0.0292(4) Uani 1 1 d . . . . .
N15 N 0.56293(13) 0.16597(12) 0.13613(11) 0.0323(4) Uani 1 1 d . . . . .
N16 N 0.56607(13) 0.24170(12) 0.06565(11) 0.0294(4) Uani 1 1 d . . . . .
O1 O -0.14475(17) 0.52942(13) 0.46455(14) 0.0627(5) Uani 1 1 d . . . . .
O2 O -0.11573(14) 0.60574(14) 0.58002(14) 0.0559(5) Uani 1 1 d . . . . .
O3 O 1.08844(15) -0.48765(14) 0.24848(14) 0.0602(5) Uani 1 1 d . . . . .
O4 O 0.21879(14) 0.31086(15) -0.17046(13) 0.0600(5) Uani 1 1 d . . . . .
O5 O 0.1695(2) 0.2935(2) -0.00204(16) 0.0934(8) Uani 1 1 d . . . . .
O6 O 0.2584(2) 0.2697(2) 0.1784(2) 0.1044(10) Uani 1 1 d . . . . .
O7 O 1.3716(2) -0.4700(2) 0.1677(2) 0.1113(10) Uani 1 1 d . . . . .
H7A H 1.4297 -0.4865 0.1506 0.167 Uiso 1 1 calc R U . . .
O8 O 1.1103(4) -0.2788(3) -0.0983(2) 0.1584(19) Uani 1 1 d . . . . .
H8A H 1.1170 -0.2822 -0.0514 0.238 Uiso 1 1 calc R U . . .
Zn1 Zn 0.45766(2) 0.05574(2) 0.29325(2) 0.02656(9) Uani 1 1 d . . . . .


_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
C1 N1 1.368(2) . ?
C1 C20 1.407(3) . ?
C1 C2 1.441(3) . ?
C2 C3 1.348(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(3) . ?
C3 H3 0.9500 . ?
C4 N1 1.374(2) . ?
C4 C5 1.395(3) . ?
C5 C6 1.401(3) . ?
C5 C66 1.503(3) 2_655 ?
C6 N2 1.369(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.348(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.441(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.371(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.401(3) . ?
C10 C42 1.493(3) . ?
C11 N3 1.369(3) . ?
C11 C12 1.440(3) . ?
C12 C13 1.356(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.440(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.362(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.402(3) . ?
C15 C45 1.492(3) . ?
C16 N4 1.366(3) . ?
C16 C17 1.438(3) . ?
C17 C18 1.349(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.443(3) . ?
C18 H18 0.9500 . ?
C19 N4 1.377(2) . ?
C19 C20 1.398(3) . ?
C20 C21 1.494(3) . ?
C21 C26 1.379(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 C27 1.514(3) . ?
C25 C26 1.399(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N5 1.480(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N5 1.329(3) . ?
C28 C29 1.370(3) . ?
C28 H28 0.9500 . ?
C29 N7 1.346(4) . ?
C29 C30 1.492(4) . ?
C30 O1 1.410(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O1 1.429(4) . ?
C31 C32 1.478(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O2 1.418(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O2 1.419(3) 2_656 ?
C33 C34 1.489(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O3 1.418(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O3 1.411(4) . ?
C35 C36 1.485(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N8 1.342(4) . ?
C36 C37 1.379(3) . ?
C37 N10 1.332(3) . ?
C37 H37 0.9500 . ?
C38 N10 1.458(3) . ?
C38 C39 1.512(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.378(3) . ?
C39 C44 1.385(4) . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C43 C44 1.373(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 C50 1.384(3) . ?
C46 C47 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(3) . ?
C48 C51 1.501(3) . ?
C49 C50 1.385(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N11 1.469(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N11 1.343(3) . ?
C52 C53 1.358(4) . ?
C52 H52 0.9500 . ?
C53 N13 1.344(4) . ?
C53 C54 1.494(4) . ?
C54 O4 1.392(4) 1_556 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O4 1.415(4) . ?
C55 C56 1.504(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O5 1.390(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O5 1.457(6) . ?
C57 C58 1.518(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O6 1.331(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O6 1.410(4) . ?
C59 C60 1.496(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N14 1.358(3) . ?
C60 C61 1.363(3) . ?
C61 N16 1.340(3) . ?
C61 H61 0.9500 . ?
C62 N16 1.464(3) . ?
C62 C63 1.517(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.362(3) . ?
C63 C68 1.380(3) . ?
C64 C65 1.391(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.369(3) . ?
C66 C5 1.503(3) 2_655 ?
C67 C68 1.384(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 O7 1.425(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O8 1.433(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N1 Zn1 2.0877(17) . ?
N2 Zn1 2.0613(16) . ?
N3 Zn1 2.0865(17) . ?
N4 Zn1 2.0577(16) . ?
N5 N6 1.335(3) . ?
N6 N7 1.311(3) . ?
N8 N9 1.330(3) . ?
N9 N10 1.341(3) . ?
N11 N12 1.332(3) . ?
N12 N13 1.329(3) . ?
N14 N15 1.307(2) . ?
N14 Zn1 2.1499(18) . ?
N15 N16 1.329(3) . ?
O2 C33 1.419(3) 2_656 ?
O4 C54 1.392(4) 1_554 ?
O7 H7A 0.8400 . ?
O8 H8A 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C20 125.33(18) . . ?
N1 C1 C2 109.46(17) . . ?
C20 C1 C2 125.20(18) . . ?
C3 C2 C1 107.04(18) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.43(18) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 125.69(18) . . ?
N1 C4 C3 109.16(17) . . ?
C5 C4 C3 125.06(19) . . ?
C4 C5 C6 125.71(18) . . ?
C4 C5 C66 118.41(18) . 2_655 ?
C6 C5 C66 115.83(17) . 2_655 ?
N2 C6 C5 125.73(18) . . ?
N2 C6 C7 109.31(17) . . ?
C5 C6 C7 124.94(19) . . ?
C8 C7 C6 107.33(18) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.08(18) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 126.15(18) . . ?
N2 C9 C8 109.42(18) . . ?
C10 C9 C8 124.43(19) . . ?
C11 C10 C9 125.34(18) . . ?
C11 C10 C42 116.93(18) . . ?
C9 C10 C42 117.68(18) . . ?
N3 C11 C10 125.34(19) . . ?
N3 C11 C12 109.73(18) . . ?
C10 C11 C12 124.81(19) . . ?
C13 C12 C11 107.08(19) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 106.46(19) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C15 124.82(18) . . ?
N3 C14 C13 110.30(17) . . ?
C15 C14 C13 124.82(19) . . ?
C16 C15 C14 125.64(18) . . ?
C16 C15 C45 115.70(17) . . ?
C14 C15 C45 118.66(17) . . ?
N4 C16 C15 126.09(18) . . ?
N4 C16 C17 109.62(18) . . ?
C15 C16 C17 124.28(18) . . ?
C18 C17 C16 107.27(18) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.22(18) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 126.07(17) . . ?
N4 C19 C18 109.02(17) . . ?
C20 C19 C18 124.89(18) . . ?
C19 C20 C1 124.91(18) . . ?
C19 C20 C21 116.20(17) . . ?
C1 C20 C21 118.88(17) . . ?
C26 C21 C22 118.09(19) . . ?
C26 C21 C20 122.71(19) . . ?
C22 C21 C20 119.10(19) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 C27 121.4(2) . . ?
C23 C24 C27 119.5(2) . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.1(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N5 C27 C24 111.62(17) . . ?
N5 C27 H27A 109.3 . . ?
C24 C27 H27A 109.3 . . ?
N5 C27 H27B 109.3 . . ?
C24 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N5 C28 C29 104.9(2) . . ?
N5 C28 H28 127.6 . . ?
C29 C28 H28 127.6 . . ?
N7 C29 C28 107.8(2) . . ?
N7 C29 C30 122.0(2) . . ?
C28 C29 C30 130.1(3) . . ?
O1 C30 C29 108.8(2) . . ?
O1 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
O1 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O1 C31 C32 114.4(3) . . ?
O1 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
O1 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O2 C32 C31 110.3(3) . . ?
O2 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
O2 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O2 C33 C34 109.2(2) 2_656 . ?
O2 C33 H33A 109.8 2_656 . ?
C34 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 2_656 . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O3 C34 C33 107.9(2) . . ?
O3 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O3 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O3 C35 C36 106.5(2) . . ?
O3 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O3 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
N8 C36 C37 108.2(2) . . ?
N8 C36 C35 123.8(2) . . ?
C37 C36 C35 127.9(3) . . ?
N10 C37 C36 104.4(2) . . ?
N10 C37 H37 127.8 . . ?
C36 C37 H37 127.8 . . ?
N10 C38 C39 110.24(18) . . ?
N10 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
N10 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C44 118.9(2) . . ?
C40 C39 C38 119.9(2) . . ?
C44 C39 C38 121.2(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 118.4(2) . . ?
C41 C42 C10 120.98(19) . . ?
C43 C42 C10 120.6(2) . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C39 121.0(2) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 119.12(19) . . ?
C46 C45 C15 121.99(18) . . ?
C50 C45 C15 118.81(19) . . ?
C45 C46 C47 120.24(19) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.30(19) . . ?
C49 C48 C51 119.7(2) . . ?
C47 C48 C51 120.91(19) . . ?
C48 C49 C50 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.7(2) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
N11 C51 C48 109.54(18) . . ?
N11 C51 H51A 109.8 . . ?
C48 C51 H51A 109.8 . . ?
N11 C51 H51B 109.8 . . ?
C48 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
N11 C52 C53 105.4(2) . . ?
N11 C52 H52 127.3 . . ?
C53 C52 H52 127.3 . . ?
N13 C53 C52 108.1(2) . . ?
N13 C53 C54 122.1(3) . . ?
C52 C53 C54 129.8(3) . . ?
O4 C54 C53 109.6(2) 1_556 . ?
O4 C54 H54A 109.8 1_556 . ?
C53 C54 H54A 109.8 . . ?
O4 C54 H54B 109.8 1_556 . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
O4 C55 C56 108.9(3) . . ?
O4 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
O4 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O5 C56 C55 109.1(3) . . ?
O5 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O5 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O5 C57 C58 108.3(4) . . ?
O5 C57 H57A 110.0 . . ?
C58 C57 H57A 110.0 . . ?
O5 C57 H57B 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
O6 C58 C57 108.1(4) . . ?
O6 C58 H58A 110.1 . . ?
C57 C58 H58A 110.1 . . ?
O6 C58 H58B 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
O6 C59 C60 112.8(3) . . ?
O6 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
O6 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
N14 C60 C61 107.5(2) . . ?
N14 C60 C59 121.9(2) . . ?
C61 C60 C59 130.5(2) . . ?
N16 C61 C60 105.1(2) . . ?
N16 C61 H61 127.4 . . ?
C60 C61 H61 127.4 . . ?
N16 C62 C63 111.80(17) . . ?
N16 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
N16 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C68 118.43(19) . . ?
C64 C63 C62 120.11(19) . . ?
C68 C63 C62 121.44(19) . . ?
C63 C64 C65 120.6(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 121.3(2) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 C65 117.48(19) . . ?
C67 C66 C5 121.87(19) . 2_655 ?
C65 C66 C5 120.60(19) . 2_655 ?
C66 C67 C68 121.3(2) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C63 C68 C67 120.7(2) . . ?
C63 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
O7 C69 H69A 109.5 . . ?
O7 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O7 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O8 C70 H70A 109.5 . . ?
O8 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O8 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C1 N1 C4 106.87(16) . . ?
C1 N1 Zn1 127.28(13) . . ?
C4 N1 Zn1 125.54(13) . . ?
C6 N2 C9 106.86(16) . . ?
C6 N2 Zn1 126.33(13) . . ?
C9 N2 Zn1 126.02(13) . . ?
C14 N3 C11 106.42(16) . . ?
C14 N3 Zn1 125.00(13) . . ?
C11 N3 Zn1 125.79(13) . . ?
C16 N4 C19 106.87(16) . . ?
C16 N4 Zn1 124.75(13) . . ?
C19 N4 Zn1 127.09(13) . . ?
C28 N5 N6 111.3(2) . . ?
C28 N5 C27 128.7(2) . . ?
N6 N5 C27 120.0(2) . . ?
N7 N6 N5 106.7(2) . . ?
N6 N7 C29 109.3(2) . . ?
N9 N8 C36 109.4(2) . . ?
N8 N9 N10 105.9(2) . . ?
C37 N10 N9 112.0(2) . . ?
C37 N10 C38 127.7(2) . . ?
N9 N10 C38 120.0(2) . . ?
N12 N11 C52 110.8(2) . . ?
N12 N11 C51 120.1(2) . . ?
C52 N11 C51 129.1(2) . . ?
N13 N12 N11 106.5(2) . . ?
N12 N13 C53 109.2(2) . . ?
N15 N14 C60 109.13(18) . . ?
N15 N14 Zn1 111.52(13) . . ?
C60 N14 Zn1 139.11(15) . . ?
N14 N15 N16 107.26(16) . . ?
N15 N16 C61 110.87(18) . . ?
N15 N16 C62 118.78(17) . . ?
C61 N16 C62 130.3(2) . . ?
C30 O1 C31 114.4(3) . . ?
C32 O2 C33 111.9(2) . 2_656 ?
C35 O3 C34 113.7(2) . . ?
C54 O4 C55 111.9(2) 1_554 . ?
C56 O5 C57 112.6(4) . . ?
C58 O6 C59 109.0(3) . . ?
C69 O7 H7A 109.5 . . ?
C70 O8 H8A 109.5 . . ?
N4 Zn1 N2 160.59(7) . . ?
N4 Zn1 N3 88.46(7) . . ?
N2 Zn1 N3 88.44(7) . . ?
N4 Zn1 N1 87.92(6) . . ?
N2 Zn1 N1 88.56(7) . . ?
N3 Zn1 N1 160.27(7) . . ?
N4 Zn1 N14 102.96(7) . . ?
N2 Zn1 N14 96.41(6) . . ?
N3 Zn1 N14 95.15(7) . . ?
N1 Zn1 N14 104.57(7) . . ?

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
N1 C1 C2 C3 0.0(3) . . . . ?
C20 C1 C2 C3 -179.3(2) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C2 C3 C4 N1 -1.5(3) . . . . ?
C2 C3 C4 C5 175.3(2) . . . . ?
N1 C4 C5 C6 1.1(3) . . . . ?
C3 C4 C5 C6 -175.2(2) . . . . ?
N1 C4 C5 C66 178.37(19) . . . 2_655 ?
C3 C4 C5 C66 2.1(3) . . . 2_655 ?
C4 C5 C6 N2 -1.4(3) . . . . ?
C66 C5 C6 N2 -178.77(19) 2_655 . . . ?
C4 C5 C6 C7 176.8(2) . . . . ?
C66 C5 C6 C7 -0.5(3) 2_655 . . . ?
N2 C6 C7 C8 -0.8(2) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C8 C9 N2 0.2(2) . . . . ?
C7 C8 C9 C10 179.7(2) . . . . ?
N2 C9 C10 C11 1.8(3) . . . . ?
C8 C9 C10 C11 -177.5(2) . . . . ?
N2 C9 C10 C42 -175.59(19) . . . . ?
C8 C9 C10 C42 5.1(3) . . . . ?
C9 C10 C11 N3 0.7(3) . . . . ?
C42 C10 C11 N3 178.08(19) . . . . ?
C9 C10 C11 C12 -175.0(2) . . . . ?
C42 C10 C11 C12 2.4(3) . . . . ?
N3 C11 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 176.1(2) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 N3 0.5(3) . . . . ?
C12 C13 C14 C15 -176.9(2) . . . . ?
N3 C14 C15 C16 3.7(4) . . . . ?
C13 C14 C15 C16 -179.3(2) . . . . ?
N3 C14 C15 C45 -175.20(19) . . . . ?
C13 C14 C15 C45 1.8(3) . . . . ?
C14 C15 C16 N4 -4.8(4) . . . . ?
C45 C15 C16 N4 174.2(2) . . . . ?
C14 C15 C16 C17 174.3(2) . . . . ?
C45 C15 C16 C17 -6.8(3) . . . . ?
N4 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C18 -179.2(2) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 N4 -0.2(3) . . . . ?
C17 C18 C19 C20 -178.6(2) . . . . ?
N4 C19 C20 C1 -3.1(4) . . . . ?
C18 C19 C20 C1 174.9(2) . . . . ?
N4 C19 C20 C21 176.19(19) . . . . ?
C18 C19 C20 C21 -5.8(3) . . . . ?
N1 C1 C20 C19 1.4(3) . . . . ?
C2 C1 C20 C19 -179.4(2) . . . . ?
N1 C1 C20 C21 -177.86(19) . . . . ?
C2 C1 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C26 118.9(2) . . . . ?
C1 C20 C21 C26 -61.7(3) . . . . ?
C19 C20 C21 C22 -57.5(3) . . . . ?
C1 C20 C21 C22 121.9(2) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
C20 C21 C22 C23 174.4(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C22 C23 C24 C27 -178.4(2) . . . . ?
C23 C24 C25 C26 -2.4(3) . . . . ?
C27 C24 C25 C26 177.5(2) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
C20 C21 C26 C25 -175.2(2) . . . . ?
C24 C25 C26 C21 1.0(3) . . . . ?
C25 C24 C27 N5 -101.4(3) . . . . ?
C23 C24 C27 N5 78.5(3) . . . . ?
N5 C28 C29 N7 0.4(3) . . . . ?
N5 C28 C29 C30 179.3(2) . . . . ?
N7 C29 C30 O1 131.1(3) . . . . ?
C28 C29 C30 O1 -47.7(4) . . . . ?
O1 C31 C32 O2 -74.3(4) . . . . ?
O2 C33 C34 O3 -71.6(3) 2_656 . . . ?
O3 C35 C36 N8 -149.2(3) . . . . ?
O3 C35 C36 C37 30.0(4) . . . . ?
N8 C36 C37 N10 -0.3(3) . . . . ?
C35 C36 C37 N10 -179.6(2) . . . . ?
N10 C38 C39 C40 88.6(3) . . . . ?
N10 C38 C39 C44 -88.0(3) . . . . ?
C44 C39 C40 C41 1.3(4) . . . . ?
C38 C39 C40 C41 -175.4(2) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C40 C41 C42 C10 -179.5(2) . . . . ?
C11 C10 C42 C41 67.4(3) . . . . ?
C9 C10 C42 C41 -115.0(2) . . . . ?
C11 C10 C42 C43 -111.5(3) . . . . ?
C9 C10 C42 C43 66.1(3) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C10 C42 C43 C44 179.8(2) . . . . ?
C42 C43 C44 C39 0.0(4) . . . . ?
C40 C39 C44 C43 -1.0(4) . . . . ?
C38 C39 C44 C43 175.6(2) . . . . ?
C16 C15 C45 C46 110.8(2) . . . . ?
C14 C15 C45 C46 -70.2(3) . . . . ?
C16 C15 C45 C50 -65.9(3) . . . . ?
C14 C15 C45 C50 113.2(2) . . . . ?
C50 C45 C46 C47 3.1(3) . . . . ?
C15 C45 C46 C47 -173.50(19) . . . . ?
C45 C46 C47 C48 -1.0(3) . . . . ?
C46 C47 C48 C49 -2.2(3) . . . . ?
C46 C47 C48 C51 174.47(19) . . . . ?
C47 C48 C49 C50 3.2(4) . . . . ?
C51 C48 C49 C50 -173.5(2) . . . . ?
C46 C45 C50 C49 -2.1(4) . . . . ?
C15 C45 C50 C49 174.6(2) . . . . ?
C48 C49 C50 C45 -1.1(4) . . . . ?
C49 C48 C51 N11 78.4(3) . . . . ?
C47 C48 C51 N11 -98.3(2) . . . . ?
N11 C52 C53 N13 0.5(3) . . . . ?
N11 C52 C53 C54 -178.6(3) . . . . ?
N13 C53 C54 O4 -93.1(3) . . . 1_556 ?
C52 C53 C54 O4 85.8(4) . . . 1_556 ?
O4 C55 C56 O5 66.4(4) . . . . ?
O5 C57 C58 O6 177.3(4) . . . . ?
O6 C59 C60 N14 -79.1(3) . . . . ?
O6 C59 C60 C61 104.0(4) . . . . ?
N14 C60 C61 N16 -0.1(3) . . . . ?
C59 C60 C61 N16 177.1(3) . . . . ?
N16 C62 C63 C64 125.5(2) . . . . ?
N16 C62 C63 C68 -56.3(3) . . . . ?
C68 C63 C64 C65 2.4(4) . . . . ?
C62 C63 C64 C65 -179.3(2) . . . . ?
C63 C64 C65 C66 1.7(4) . . . . ?
C64 C65 C66 C67 -4.5(4) . . . . ?
C64 C65 C66 C5 173.1(2) . . . 2_655 ?
C65 C66 C67 C68 3.5(4) . . . . ?
C5 C66 C67 C68 -174.1(2) 2_655 . . . ?
C64 C63 C68 C67 -3.4(4) . . . . ?
C62 C63 C68 C67 178.3(2) . . . . ?
C66 C67 C68 C63 0.4(4) . . . . ?
C20 C1 N1 C4 178.4(2) . . . . ?
C2 C1 N1 C4 -0.9(2) . . . . ?
C20 C1 N1 Zn1 -7.8(3) . . . . ?
C2 C1 N1 Zn1 172.87(14) . . . . ?
C5 C4 N1 C1 -175.3(2) . . . . ?
C3 C4 N1 C1 1.5(2) . . . . ?
C5 C4 N1 Zn1 10.7(3) . . . . ?
C3 C4 N1 Zn1 -172.49(14) . . . . ?
C5 C6 N2 C9 179.42(19) . . . . ?
C7 C6 N2 C9 1.0(2) . . . . ?
C5 C6 N2 Zn1 -10.4(3) . . . . ?
C7 C6 N2 Zn1 171.17(14) . . . . ?
C10 C9 N2 C6 179.8(2) . . . . ?
C8 C9 N2 C6 -0.7(2) . . . . ?
C10 C9 N2 Zn1 9.6(3) . . . . ?
C8 C9 N2 Zn1 -170.99(14) . . . . ?
C15 C14 N3 C11 176.8(2) . . . . ?
C13 C14 N3 C11 -0.6(2) . . . . ?
C15 C14 N3 Zn1 14.8(3) . . . . ?
C13 C14 N3 Zn1 -162.52(15) . . . . ?
C10 C11 N3 C14 -175.8(2) . . . . ?
C12 C11 N3 C14 0.5(2) . . . . ?
C10 C11 N3 Zn1 -14.0(3) . . . . ?
C12 C11 N3 Zn1 162.22(15) . . . . ?
C15 C16 N4 C19 179.0(2) . . . . ?
C17 C16 N4 C19 -0.1(2) . . . . ?
C15 C16 N4 Zn1 -13.2(3) . . . . ?
C17 C16 N4 Zn1 167.71(15) . . . . ?
C20 C19 N4 C16 178.5(2) . . . . ?
C18 C19 N4 C16 0.2(2) . . . . ?
C20 C19 N4 Zn1 11.0(3) . . . . ?
C18 C19 N4 Zn1 -167.23(15) . . . . ?
C29 C28 N5 N6 0.1(3) . . . . ?
C29 C28 N5 C27 -177.6(2) . . . . ?
C24 C27 N5 C28 86.1(3) . . . . ?
C24 C27 N5 N6 -91.5(3) . . . . ?
C28 N5 N6 N7 -0.6(3) . . . . ?
C27 N5 N6 N7 177.39(19) . . . . ?
N5 N6 N7 C29 0.8(3) . . . . ?
C28 C29 N7 N6 -0.8(3) . . . . ?
C30 C29 N7 N6 -179.8(2) . . . . ?
C37 C36 N8 N9 0.1(3) . . . . ?
C35 C36 N8 N9 179.4(2) . . . . ?
C36 N8 N9 N10 0.2(3) . . . . ?
C36 C37 N10 N9 0.4(3) . . . . ?
C36 C37 N10 C38 174.8(2) . . . . ?
N8 N9 N10 C37 -0.4(2) . . . . ?
N8 N9 N10 C38 -175.26(19) . . . . ?
C39 C38 N10 C37 -86.8(3) . . . . ?
C39 C38 N10 N9 87.2(3) . . . . ?
C53 C52 N11 N12 -0.3(3) . . . . ?
C53 C52 N11 C51 179.9(2) . . . . ?
C48 C51 N11 N12 -139.1(2) . . . . ?
C48 C51 N11 C52 40.7(3) . . . . ?
C52 N11 N12 N13 0.0(3) . . . . ?
C51 N11 N12 N13 179.8(2) . . . . ?
N11 N12 N13 C53 0.3(3) . . . . ?
C52 C53 N13 N12 -0.5(3) . . . . ?
C54 C53 N13 N12 178.6(3) . . . . ?
C61 C60 N14 N15 1.3(3) . . . . ?
C59 C60 N14 N15 -176.2(3) . . . . ?
C61 C60 N14 Zn1 -172.15(17) . . . . ?
C59 C60 N14 Zn1 10.3(4) . . . . ?
C60 N14 N15 N16 -2.0(2) . . . . ?
Zn1 N14 N15 N16 173.43(12) . . . . ?
N14 N15 N16 C61 2.0(2) . . . . ?
N14 N15 N16 C62 -176.09(17) . . . . ?
C60 C61 N16 N15 -1.1(3) . . . . ?
C60 C61 N16 C62 176.7(2) . . . . ?
C63 C62 N16 N15 77.1(2) . . . . ?
C63 C62 N16 C61 -100.5(3) . . . . ?
C29 C30 O1 C31 -178.9(2) . . . . ?
C32 C31 O1 C30 83.9(4) . . . . ?
C31 C32 O2 C33 -179.9(2) . . . 2_656 ?
C36 C35 O3 C34 -174.0(2) . . . . ?
C33 C34 O3 C35 177.3(2) . . . . ?
C56 C55 O4 C54 172.8(3) . . . 1_554 ?
C55 C56 O5 C57 -175.8(4) . . . . ?
C58 C57 O5 C56 166.2(4) . . . . ?
C57 C58 O6 C59 152.3(4) . . . . ?
C60 C59 O6 C58 -71.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A N8 0.84 1.99 2.824(4) 173.5 .

_refine_diff_density_max         0.996
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.067

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 0.500 0.000 563.6 131.5
_platon_squeeze_details          
;
 The residual electron density was assigned to four molecules of the
 methanol solvent [132/2 = 66 e per asymmetric unit; four molecules
 of CH3OH would give 72e].
;

_shelxl_version_number           2013-4



