# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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data_Zn3Py

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H39 N5 O3 Zn), 2(C4 H10 O), C4 H8 O'
_chemical_formula_sum            'C102 H106 N10 O9 Zn2'
_chemical_formula_weight         1746.70

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.904(4)
_cell_length_b                   14.159(3)
_cell_length_c                   21.949(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.879(3)
_cell_angle_gamma                90
_cell_volume                     4563.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12201
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rhombic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.926

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            37583
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             19583
_reflns_number_gt                14216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.891
_reflns_Friedel_fraction_full    0.932

_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       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
;
 Rigid bond restraints with DELU command were applied to the Uij values.
 Bond length and angle restrains by SAME command were applied to one ester moiety.
 Solvent molecules and part of the ester atoms were solved isotropically. 
 Contributions of disordered solvents on the reflection data were removed
 by the SQUEEZE command in the program PLATON (Spek, 2009). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.061(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19583
_refine_ls_number_parameters     999
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.303 0.056 0.128 234 24 ' '
2 0.309 0.155 0.530 32 3 ' '
3 0.757 0.333 0.019 8 0 ' '
4 0.696 0.556 0.871 234 24 ' '
5 0.691 0.655 0.470 32 3 ' '
6 0.245 0.830 0.980 7 0 ' '
_platon_squeeze_details          
;
 The asymmetric unit contains a highly disordered tetrahydrofuran molecule,
 and the contribution on the diffraction data was subtracted 
 by the SQUEEZE command in the program PLATON (Spek, 2009).
;

# start Validation Reply Form
_vrf_PLAT222_Zn3Py               
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE: One ester moiety showed especially large Uiso value.
 The ester moiety might disorder, though refinement with ester disorder was failed.
;
# end Validation Reply Form

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 0.22180(5) 0.32095(5) 0.28706(3) 0.0312(2) Uani 1 1 d . U . . .
N1 N 0.3195(4) 0.3261(5) 0.3613(3) 0.0337(13) Uani 1 1 d . U . . .
C1 C 0.3691(5) 0.2541(6) 0.3972(4) 0.0348(16) Uani 1 1 d . U . . .
C2 C 0.4380(5) 0.2960(6) 0.4436(3) 0.0368(17) Uani 1 1 d . U . . .
C3 C 0.4277(5) 0.3938(6) 0.4352(4) 0.0369(16) Uani 1 1 d . U . . .
C4 C 0.4572(5) 0.4848(6) 0.4593(4) 0.0417(18) Uani 1 1 d . U . . .
C5 C 0.4006(6) 0.5606(5) 0.4202(4) 0.0409(18) Uani 1 1 d . U . . .
H1 H 0.3671 0.6001 0.4459 0.049 Uiso 1 1 calc R U . . .
H2 H 0.4397 0.6017 0.3993 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3351(5) 0.5035(6) 0.3732(4) 0.0386(18) Uani 1 1 d . U . . .
C7 C 0.3553(5) 0.4080(6) 0.3857(4) 0.0331(16) Uani 1 1 d . U . . .
C8 C 0.5032(6) 0.2426(7) 0.4901(4) 0.053(2) Uani 1 1 d . U . . .
H3 H 0.4943 0.2603 0.5318 0.063 Uiso 1 1 calc R U . . .
H4 H 0.5657 0.2577 0.4851 0.063 Uiso 1 1 calc R U . . .
H5 H 0.4926 0.1747 0.4840 0.063 Uiso 1 1 calc R U . . .
O1 O 0.5153(4) 0.5043(5) 0.5064(3) 0.0500(15) Uani 1 1 d . U . . .
C9 C 0.2629(6) 0.5357(6) 0.3306(4) 0.0380(17) Uani 1 1 d . U . . .
C10 C 0.2395(6) 0.6397(6) 0.3115(4) 0.0439(19) Uani 1 1 d . U . . .
H6 H 0.2370 0.6780 0.3494 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1444(6) 0.6297(6) 0.2749(4) 0.0425(17) Uani 1 1 d . U . . .
H7 H 0.1404 0.6666 0.2357 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1370(5) 0.5251(6) 0.2591(4) 0.0389(17) Uani 1 1 d . U . . .
N2 N 0.2039(5) 0.4753(5) 0.2938(3) 0.0350(14) Uani 1 1 d . U . . .
C13 C 0.3091(6) 0.6823(6) 0.2771(4) 0.058(2) Uani 1 1 d D U . . .
H8 H 0.2901 0.7474 0.2644 0.069 Uiso 1 1 calc R U . . .
H9 H 0.3683 0.6862 0.3053 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3209(9) 0.6282(8) 0.2219(5) 0.081(3) Uani 1 1 d D U . . .
H10 H 0.2600 0.6127 0.1982 0.097 Uiso 1 1 calc R U . . .
H11 H 0.3516 0.5678 0.2354 0.097 Uiso 1 1 calc R U . . .
C15 C 0.3768(12) 0.6794(11) 0.1779(9) 0.127(7) Uani 1 1 d D U . . .
O2 O 0.3253(7) 0.7508(7) 0.1469(5) 0.122(4) Uani 1 1 d D U . . .
C16 C 0.3692(14) 0.8101(14) 0.1050(8) 0.159(8) Uani 1 1 d D U . . .
H12 H 0.3873 0.7705 0.0726 0.191 Uiso 1 1 calc R U . . .
H13 H 0.4232 0.8407 0.1286 0.191 Uiso 1 1 calc R U . . .
H14 H 0.3262 0.8584 0.0861 0.191 Uiso 1 1 calc R U . . .
O3 O 0.4492(7) 0.6566(8) 0.1664(5) 0.117(3) Uani 1 1 d D U . . .
C17 C 0.0691(6) 0.6631(7) 0.3091(5) 0.065(3) Uani 1 1 d . U . . .
H15 H 0.0728 0.6279 0.3479 0.078 Uiso 1 1 calc R U . . .
H16 H 0.0097 0.6521 0.2832 0.078 Uiso 1 1 calc R U . . .
H17 H 0.0767 0.7307 0.3182 0.078 Uiso 1 1 calc R U . . .
C18 C 0.0683(5) 0.4851(6) 0.2148(4) 0.0389(17) Uani 1 1 d . U . . .
H18 H 0.0274 0.5285 0.1916 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0524(5) 0.3920(6) 0.2007(3) 0.0324(15) Uani 1 1 d . U . . .
C20 C -0.0193(5) 0.3568(6) 0.1527(3) 0.0373(17) Uani 1 1 d . U . . .
C21 C -0.0102(5) 0.2594(7) 0.1521(3) 0.0375(17) Uani 1 1 d . U . . .
C22 C 0.0653(5) 0.2348(6) 0.2015(4) 0.0346(16) Uani 1 1 d . U . . .
N3 N 0.1025(4) 0.3161(5) 0.2298(3) 0.0351(12) Uani 1 1 d . U . . .
C23 C -0.0841(6) 0.4158(7) 0.1083(4) 0.048(2) Uani 1 1 d . U . . .
H19 H -0.1469 0.3976 0.1106 0.058 Uiso 1 1 calc R U . . .
H20 H -0.0726 0.4054 0.0661 0.058 Uiso 1 1 calc R U . . .
H21 H -0.0750 0.4826 0.1191 0.058 Uiso 1 1 calc R U . . .
C24 C -0.0627(5) 0.1946(7) 0.1119(3) 0.0413(18) Uani 1 1 d . U . . .
C25 C -0.1064(6) 0.1409(7) 0.0750(4) 0.047(2) Uani 1 1 d . U . . .
C26 C -0.1566(6) 0.0842(7) 0.0287(4) 0.046(2) Uani 1 1 d . U . . .
C27 C -0.1230(7) 0.0008(8) 0.0077(4) 0.060(3) Uani 1 1 d . U . . .
H22 H -0.0656 -0.0224 0.0276 0.072 Uiso 1 1 calc R U . . .
C28 C -0.1707(6) -0.0492(7) -0.0413(4) 0.053(2) Uani 1 1 d . U . . .
H23 H -0.1422 -0.1008 -0.0579 0.063 Uiso 1 1 calc R U . . .
C29 C -0.2580(5) -0.0260(6) -0.0665(3) 0.0396(17) Uani 1 1 d . U . . .
C30 C -0.2954(6) 0.0566(7) -0.0444(4) 0.045(2) Uani 1 1 d . U . . .
H24 H -0.3555 0.0757 -0.0617 0.054 Uiso 1 1 calc R U . . .
C31 C -0.2452(5) 0.1094(7) 0.0021(4) 0.046(2) Uani 1 1 d . U . . .
H25 H -0.2717 0.1643 0.0165 0.055 Uiso 1 1 calc R U . . .
C32 C -0.3111(5) -0.0776(6) -0.1199(4) 0.0387(17) Uani 1 1 d . U . . .
C33 C -0.2653(5) -0.1131(5) -0.1640(3) 0.0340(15) Uani 1 1 d . U . . .
H26 H -0.2008 -0.1079 -0.1567 0.041 Uiso 1 1 calc R U . . .
N4 N -0.3051(4) -0.1549(4) -0.2171(3) 0.0341(14) Uani 1 1 d . U . . .
C34 C -0.3982(6) -0.1623(7) -0.2266(4) 0.047(2) Uani 1 1 d . U . . .
H27 H -0.4279 -0.1926 -0.2632 0.056 Uiso 1 1 calc R U . . .
C35 C -0.4499(6) -0.1281(7) -0.1863(4) 0.052(2) Uani 1 1 d . U . . .
H28 H -0.5145 -0.1329 -0.1946 0.063 Uiso 1 1 calc R U . . .
C36 C -0.4046(6) -0.0853(7) -0.1316(4) 0.052(2) Uani 1 1 d . U . . .
H29 H -0.4391 -0.0614 -0.1023 0.062 Uiso 1 1 calc R U . . .
C37 C 0.0937(5) 0.1433(6) 0.2165(4) 0.0387(18) Uani 1 1 d . U . . .
H30 H 0.0599 0.0943 0.1936 0.046 Uiso 1 1 calc R U . . .
C38 C 0.1679(5) 0.1148(5) 0.2624(4) 0.0329(16) Uani 1 1 d . U . . .
C39 C 0.1927(6) 0.0170(6) 0.2779(4) 0.0398(18) Uani 1 1 d . U . . .
C40 C 0.2652(5) 0.0233(6) 0.3251(4) 0.0383(17) Uani 1 1 d . U . . .
C41 C 0.2841(5) 0.1225(6) 0.3383(4) 0.0363(17) Uani 1 1 d . U . . .
N5 N 0.2226(4) 0.1768(6) 0.2983(3) 0.0355(14) Uani 1 1 d . U . . .
C42 C 0.1453(6) -0.0679(6) 0.2467(4) 0.051(2) Uani 1 1 d . U . . .
H31 H 0.1198 -0.1056 0.2771 0.062 Uiso 1 1 calc R U . . .
H32 H 0.1890 -0.1062 0.2288 0.062 Uiso 1 1 calc R U . . .
H33 H 0.0961 -0.0475 0.2139 0.062 Uiso 1 1 calc R U . . .
C43 C 0.3174(7) -0.0590(6) 0.3612(4) 0.053(2) Uani 1 1 d . U . . .
H34 H 0.3232 -0.1115 0.3323 0.063 Uiso 1 1 calc R U . . .
H35 H 0.3795 -0.0377 0.3794 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2690(8) -0.0943(10) 0.4125(7) 0.096(4) Uani 1 1 d . U . . .
H36 H 0.2090 -0.1193 0.3943 0.115 Uiso 1 1 calc R U . . .
H37 H 0.2615 -0.0419 0.4404 0.115 Uiso 1 1 calc R U . . .
H38 H 0.3053 -0.1443 0.4357 0.115 Uiso 1 1 calc R U . . .
C45 C 0.3494(6) 0.1589(6) 0.3847(4) 0.0371(17) Uani 1 1 d . U . . .
H39 H 0.3846 0.1143 0.4109 0.045 Uiso 1 1 calc R U . . .
Zn2 Zn 0.76894(6) 0.18678(6) 0.21747(4) 0.0350(2) Uani 1 1 d . U . . .
N6 N 0.6777(4) 0.1701(5) 0.1393(3) 0.0367(15) Uani 1 1 d . U . . .
C46 C 0.6232(5) 0.2359(6) 0.1050(4) 0.0318(15) Uani 1 1 d . U . . .
C47 C 0.5590(5) 0.1898(6) 0.0585(3) 0.0343(15) Uani 1 1 d . U . . .
C48 C 0.5754(5) 0.0944(6) 0.0686(4) 0.0385(17) Uani 1 1 d . U . . .
C49 C 0.5506(6) -0.0009(6) 0.0440(4) 0.0430(19) Uani 1 1 d . U . . .
C50 C 0.6155(7) -0.0706(6) 0.0838(4) 0.054(2) Uani 1 1 d . U . . .
H40 H 0.6521 -0.1061 0.0579 0.065 Uiso 1 1 calc R U . . .
H41 H 0.5807 -0.1161 0.1049 0.065 Uiso 1 1 calc R U . . .
C51 C 0.6777(5) -0.0085(6) 0.1317(3) 0.0348(16) Uani 1 1 d . U . . .
C52 C 0.6478(5) 0.0859(6) 0.1178(4) 0.0331(16) Uani 1 1 d . U . . .
C53 C 0.4871(6) 0.2375(7) 0.0104(4) 0.048(2) Uani 1 1 d . U . . .
H42 H 0.4263 0.2170 0.0163 0.057 Uiso 1 1 calc R U . . .
H43 H 0.4968 0.2198 -0.0311 0.057 Uiso 1 1 calc R U . . .
H44 H 0.4920 0.3062 0.0153 0.057 Uiso 1 1 calc R U . . .
O4 O 0.4931(5) -0.0238(5) 0.0009(3) 0.0586(17) Uani 1 1 d . U . . .
C54 C 0.7476(6) -0.0323(7) 0.1759(4) 0.0441(19) Uani 1 1 d . U . . .
C55 C 0.7851(8) -0.1283(7) 0.1915(4) 0.059(3) Uani 1 1 d . U . . .
H45 H 0.7317 -0.1678 0.1973 0.071 Uiso 1 1 calc R U . . .
C56 C 0.8412(8) -0.1145(7) 0.2576(4) 0.067(3) Uani 1 1 d . U . . .
H46 H 0.8996 -0.1507 0.2635 0.081 Uiso 1 1 calc R U . . .
C57 C 0.8570(6) -0.0103(7) 0.2576(4) 0.047(2) Uani 1 1 d . U . . .
N7 N 0.7968(5) 0.0354(6) 0.2144(3) 0.0422(15) Uani 1 1 d . U . . .
C58 C 0.8319(10) -0.1825(12) 0.1465(7) 0.111(5) Uiso 1 1 d D . . . .
H47 H 0.8457 -0.2478 0.1613 0.133 Uiso 1 1 calc R U . . .
H48 H 0.7928 -0.1852 0.1052 0.133 Uiso 1 1 calc R U . . .
C59 C 0.9066(10) -0.1363(12) 0.1438(7) 0.110(5) Uiso 1 1 d D . . . .
H49 H 0.9355 -0.1143 0.1854 0.132 Uiso 1 1 calc R U . . .
H50 H 0.8944 -0.0810 0.1160 0.132 Uiso 1 1 calc R U . . .
C60 C 0.9741(15) -0.2158(19) 0.1155(10) 0.203(14) Uani 1 1 d D U . . .
O5 O 1.0333(8) -0.1580(10) 0.0916(5) 0.139(5) Uani 1 1 d D U . . .
C61 C 1.1075(16) -0.219(3) 0.0717(11) 0.29(2) Uani 1 1 d D U . . .
H51 H 1.1003 -0.2847 0.0847 0.432 Uiso 1 1 calc R U . . .
H52 H 1.1675 -0.1958 0.0911 0.432 Uiso 1 1 calc R U . . .
H53 H 1.1024 -0.2169 0.0267 0.432 Uiso 1 1 calc R U . . .
O6 O 0.9997(14) -0.2939(14) 0.1226(10) 0.221(8) Uiso 1 1 d D . . . .
C62 C 0.7831(10) -0.1381(7) 0.3093(5) 0.089(4) Uani 1 1 d . U . . .
H54 H 0.7237 -0.1068 0.2995 0.107 Uiso 1 1 calc R U . . .
H55 H 0.8152 -0.1156 0.3494 0.107 Uiso 1 1 calc R U . . .
H56 H 0.7742 -0.2066 0.3111 0.107 Uiso 1 1 calc R U . . .
C63 C 0.9234(6) 0.0375(8) 0.3011(4) 0.049(2) Uani 1 1 d . U . . .
H57 H 0.9634 -0.0021 0.3283 0.059 Uiso 1 1 calc R U . . .
C64 C 0.9379(5) 0.1331(7) 0.3094(3) 0.0428(18) Uani 1 1 d . U . . .
C65 C 1.0082(5) 0.1732(7) 0.3563(3) 0.0456(19) Uani 1 1 d . U . . .
C66 C 0.9965(6) 0.2682(8) 0.3512(4) 0.049(2) Uani 1 1 d . U . . .
C67 C 0.9187(5) 0.2894(7) 0.3026(4) 0.0404(18) Uani 1 1 d . U . . .
N8 N 0.8870(4) 0.2026(6) 0.2785(3) 0.0397(16) Uani 1 1 d . U . . .
C68 C 1.0772(6) 0.1202(8) 0.3998(4) 0.055(2) Uani 1 1 d . U . . .
H58 H 1.0708 0.1354 0.4424 0.066 Uiso 1 1 calc R U . . .
H59 H 1.1383 0.1379 0.3930 0.066 Uiso 1 1 calc R U . . .
H60 H 1.0681 0.0522 0.3927 0.066 Uiso 1 1 calc R U . . .
C69 C 1.0528(5) 0.3403(8) 0.3868(3) 0.051(2) Uani 1 1 d . U . . .
C70 C 1.1019(6) 0.3871(8) 0.4206(4) 0.055(2) Uani 1 1 d . U . . .
C71 C 1.1633(5) 0.4417(8) 0.4661(4) 0.047(2) Uani 1 1 d . U . . .
C72 C 1.1413(7) 0.5327(8) 0.4835(4) 0.060(2) Uani 1 1 d . U . . .
H61 H 1.0889 0.5642 0.4622 0.072 Uiso 1 1 calc R U . . .
C73 C 1.1977(6) 0.5765(8) 0.5328(4) 0.051(2) Uani 1 1 d . U . . .
H62 H 1.1825 0.6377 0.5456 0.061 Uiso 1 1 calc R U . . .
C74 C 1.2762(6) 0.5321(7) 0.5638(3) 0.045(2) Uani 1 1 d . U . . .
C75 C 1.2974(5) 0.4451(8) 0.5451(4) 0.051(2) Uani 1 1 d . U . . .
H63 H 1.3514 0.4155 0.5657 0.061 Uiso 1 1 calc R U . . .
C76 C 1.2433(6) 0.3973(8) 0.4972(3) 0.049(2) Uani 1 1 d . U . . .
H64 H 1.2597 0.3360 0.4854 0.059 Uiso 1 1 calc R U . . .
C77 C 1.3295(5) 0.5787(7) 0.6193(4) 0.0409(18) Uani 1 1 d . U . . .
C78 C 1.2819(6) 0.6237(7) 0.6624(3) 0.0439(19) Uani 1 1 d . U . . .
H65 H 1.2176 0.6287 0.6517 0.053 Uiso 1 1 calc R U . . .
N9 N 1.3215(4) 0.6590(5) 0.7164(3) 0.0417(16) Uani 1 1 d . U . . .
C79 C 1.4128(6) 0.6535(8) 0.7305(4) 0.057(3) Uani 1 1 d . U . . .
H66 H 1.4425 0.6762 0.7695 0.068 Uiso 1 1 calc R U . . .
C80 C 1.4645(7) 0.6160(10) 0.6902(5) 0.079(4) Uani 1 1 d . U . . .
H67 H 1.5291 0.6171 0.7005 0.094 Uiso 1 1 calc R U . . .
C81 C 1.4227(6) 0.5766(9) 0.6346(4) 0.065(3) Uani 1 1 d . U . . .
H68 H 1.4582 0.5485 0.6074 0.078 Uiso 1 1 calc R U . . .
C82 C 0.8815(5) 0.3752(6) 0.2852(4) 0.0393(18) Uani 1 1 d . U . . .
H69 H 0.9101 0.4275 0.3077 0.047 Uiso 1 1 calc R U . . .
C83 C 0.8074(6) 0.3975(6) 0.2392(4) 0.0400(17) Uani 1 1 d . U . . .
C84 C 0.7759(5) 0.4896(6) 0.2182(3) 0.0349(18) Uani 1 1 d . U . . .
C85 C 0.7069(5) 0.4793(6) 0.1694(4) 0.0410(17) Uani 1 1 d . U . . .
C86 C 0.6952(5) 0.3791(6) 0.1596(3) 0.0348(16) Uani 1 1 d . U . . .
N10 N 0.7592(4) 0.3313(6) 0.2030(3) 0.0352(13) Uani 1 1 d . U . . .
C87 C 0.8153(7) 0.5805(7) 0.2488(5) 0.059(2) Uani 1 1 d . U . . .
H70 H 0.7677 0.6148 0.2654 0.070 Uiso 1 1 calc R U . . .
H71 H 0.8383 0.6200 0.2182 0.070 Uiso 1 1 calc R U . . .
H72 H 0.8653 0.5653 0.2826 0.070 Uiso 1 1 calc R U . . .
C88 C 0.6582(6) 0.5547(6) 0.1292(4) 0.046(2) Uani 1 1 d . U . . .
H73 H 0.6530 0.6118 0.1544 0.055 Uiso 1 1 calc R U . . .
H74 H 0.5958 0.5329 0.1121 0.055 Uiso 1 1 calc R U . . .
C89 C 0.7073(7) 0.5802(9) 0.0762(5) 0.076(3) Uani 1 1 d . U . . .
H75 H 0.7149 0.5234 0.0521 0.091 Uiso 1 1 calc R U . . .
H76 H 0.7673 0.6067 0.0929 0.091 Uiso 1 1 calc R U . . .
H77 H 0.6714 0.6270 0.0495 0.091 Uiso 1 1 calc R U . . .
C90 C 0.6344(5) 0.3349(6) 0.1139(3) 0.0339(16) Uani 1 1 d . U . . .
H78 H 0.5964 0.3746 0.0855 0.041 Uiso 1 1 calc R U . . .
C91 C 1.0837(12) 0.8139(15) 0.4891(8) 0.138(6) Uiso 1 1 d D . . . .
H79 H 1.1028 0.8800 0.4881 0.207 Uiso 1 1 calc R U . . .
H80 H 1.1302 0.7732 0.4763 0.207 Uiso 1 1 calc R U . . .
H81 H 1.0758 0.7972 0.5312 0.207 Uiso 1 1 calc R U . . .
C92 C 0.9953(10) 0.8006(11) 0.4457(7) 0.102(4) Uiso 1 1 d D . . . .
H82 H 0.9460 0.8384 0.4588 0.122 Uiso 1 1 calc R U . . .
H83 H 1.0009 0.8179 0.4028 0.122 Uiso 1 1 calc R U . . .
O7 O 0.9791(9) 0.6993(10) 0.4513(6) 0.143(4) Uiso 1 1 d D . . . .
C93 C 0.8937(11) 0.6804(13) 0.4199(8) 0.121(5) Uiso 1 1 d D . . . .
H84 H 0.8887 0.6997 0.3761 0.145 Uiso 1 1 calc R U . . .
H85 H 0.8477 0.7157 0.4385 0.145 Uiso 1 1 calc R U . . .
C94 C 0.8757(18) 0.562(2) 0.4247(12) 0.213(11) Uiso 1 1 d D . . . .
H86 H 0.8146 0.5462 0.4025 0.319 Uiso 1 1 calc R U . . .
H87 H 0.8808 0.5434 0.4682 0.319 Uiso 1 1 calc R U . . .
H88 H 0.9213 0.5275 0.4060 0.319 Uiso 1 1 calc R U . . .
C95 C 0.6796(13) 0.3741(16) 0.3979(9) 0.157(8) Uiso 1 1 d D . . . .
H89 H 0.6808 0.3049 0.3988 0.236 Uiso 1 1 calc R U . . .
H90 H 0.6576 0.3979 0.4346 0.236 Uiso 1 1 calc R U . . .
H91 H 0.7413 0.3980 0.3976 0.236 Uiso 1 1 calc R U . . .
C96 C 0.6172(12) 0.4070(12) 0.3406(8) 0.122(6) Uiso 1 1 d D . . . .
H92 H 0.5530 0.3879 0.3391 0.147 Uiso 1 1 calc R U . . .
H93 H 0.6386 0.3899 0.3018 0.147 Uiso 1 1 calc R U . . .
O8 O 0.6367(13) 0.5145(13) 0.3606(9) 0.208(7) Uiso 1 1 d D . . . .
C97 C 0.5782(19) 0.544(2) 0.3074(13) 0.213(12) Uiso 1 1 d D . . . .
H94 H 0.5163 0.5181 0.3066 0.256 Uiso 1 1 calc R U . . .
H95 H 0.6008 0.5222 0.2699 0.256 Uiso 1 1 calc R U . . .
C98 C 0.577(3) 0.667(3) 0.311(2) 0.37(2) Uiso 1 1 d D . . . .
H96 H 0.5347 0.6919 0.2750 0.549 Uiso 1 1 calc R U . . .
H97 H 0.6382 0.6916 0.3098 0.549 Uiso 1 1 calc R U . . .
H98 H 0.5570 0.6874 0.3489 0.549 Uiso 1 1 calc R U . . .


_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 N1 1.991(6) . ?
Zn1 N3 1.994(6) . ?
Zn1 N5 2.056(8) . ?
Zn1 N4 2.162(6) 2 ?
Zn1 N2 2.210(7) . ?
N1 C7 1.348(10) . ?
N1 C1 1.417(10) . ?
C1 C45 1.397(12) . ?
C1 C2 1.444(10) . ?
C2 C3 1.403(12) . ?
C2 C8 1.490(11) . ?
C3 C7 1.407(11) . ?
C3 C4 1.433(11) . ?
C4 O1 1.261(9) . ?
C4 C5 1.534(11) . ?
C5 C6 1.524(11) . ?
C5 H1 0.9900 . ?
C5 H2 0.9900 . ?
C6 C9 1.376(11) . ?
C6 C7 1.404(12) . ?
C8 H3 0.9800 . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C9 N2 1.382(10) . ?
C9 C10 1.555(12) . ?
C10 C13 1.509(12) . ?
C10 C11 1.510(11) . ?
C10 H6 1.0000 . ?
C11 C12 1.521(11) . ?
C11 C17 1.528(12) . ?
C11 H7 1.0000 . ?
C12 N2 1.346(10) . ?
C12 C18 1.406(11) . ?
C13 C14 1.469(13) . ?
C13 H8 0.9900 . ?
C13 H9 0.9900 . ?
C14 C15 1.558(15) . ?
C14 H10 0.9900 . ?
C14 H11 0.9900 . ?
C15 O3 1.194(14) . ?
C15 O2 1.377(16) . ?
O2 C16 1.477(14) . ?
C16 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C17 H15 0.9800 . ?
C17 H16 0.9800 . ?
C17 H17 0.9800 . ?
C18 C19 1.365(11) . ?
C18 H18 0.9500 . ?
C19 N3 1.399(10) . ?
C19 C20 1.455(10) . ?
C20 C21 1.386(12) . ?
C20 C23 1.502(11) . ?
C21 C24 1.413(11) . ?
C21 C22 1.465(11) . ?
C22 N3 1.378(10) . ?
C22 C37 1.385(11) . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C23 H21 0.9800 . ?
C24 C25 1.216(12) . ?
C25 C26 1.406(11) . ?
C26 C27 1.393(13) . ?
C26 C31 1.395(12) . ?
C27 C28 1.378(12) . ?
C27 H22 0.9500 . ?
C28 C29 1.363(12) . ?
C28 H23 0.9500 . ?
C29 C30 1.417(12) . ?
C29 C32 1.488(11) . ?
C30 C31 1.378(11) . ?
C30 H24 0.9500 . ?
C31 H25 0.9500 . ?
C32 C33 1.374(11) . ?
C32 C36 1.378(11) . ?
C33 N4 1.349(9) . ?
C33 H26 0.9500 . ?
N4 C34 1.371(9) . ?
N4 Zn1 2.162(6) 2_545 ?
C34 C35 1.359(12) . ?
C34 H27 0.9500 . ?
C35 C36 1.409(12) . ?
C35 H28 0.9500 . ?
C36 H29 0.9500 . ?
C37 C38 1.420(11) . ?
C37 H30 0.9500 . ?
C38 N5 1.354(10) . ?
C38 C39 1.459(11) . ?
C39 C40 1.366(11) . ?
C39 C42 1.499(11) . ?
C40 C41 1.452(11) . ?
C40 C43 1.542(12) . ?
C41 C45 1.382(11) . ?
C41 N5 1.387(10) . ?
C42 H31 0.9800 . ?
C42 H32 0.9800 . ?
C42 H33 0.9800 . ?
C43 C44 1.522(16) . ?
C43 H34 0.9900 . ?
C43 H35 0.9900 . ?
C44 H36 0.9800 . ?
C44 H37 0.9800 . ?
C44 H38 0.9800 . ?
C45 H39 0.9500 . ?
Zn2 N6 2.012(6) . ?
Zn2 N8 2.032(6) . ?
Zn2 N10 2.072(8) . ?
Zn2 N9 2.179(6) 2_746 ?
Zn2 N7 2.186(8) . ?
N6 C52 1.330(10) . ?
N6 C46 1.372(10) . ?
C46 C90 1.421(11) . ?
C46 C47 1.432(10) . ?
C47 C48 1.384(12) . ?
C47 C53 1.527(10) . ?
C48 C52 1.395(11) . ?
C48 C49 1.477(11) . ?
C49 O4 1.207(10) . ?
C49 C50 1.543(12) . ?
C50 C51 1.551(11) . ?
C50 H40 0.9900 . ?
C50 H41 0.9900 . ?
C51 C54 1.340(11) . ?
C51 C52 1.425(12) . ?
C53 H42 0.9800 . ?
C53 H43 0.9800 . ?
C53 H44 0.9800 . ?
C54 N7 1.400(11) . ?
C54 C55 1.487(13) . ?
C55 C58 1.513(16) . ?
C55 C56 1.557(12) . ?
C55 H45 1.0000 . ?
C56 C57 1.494(15) . ?
C56 C62 1.577(17) . ?
C56 H46 1.0000 . ?
C57 N7 1.352(11) . ?
C57 C63 1.423(13) . ?
C58 C59 1.302(16) . ?
C58 H47 0.9900 . ?
C58 H48 0.9900 . ?
C59 C60 1.70(2) . ?
C59 H49 0.9900 . ?
C59 H50 0.9900 . ?
C60 O6 1.17(2) . ?
C60 O5 1.37(2) . ?
O5 C61 1.528(19) . ?
C61 H51 0.9800 . ?
C61 H52 0.9800 . ?
C61 H53 0.9800 . ?
C62 H54 0.9800 . ?
C62 H55 0.9800 . ?
C62 H56 0.9800 . ?
C63 C64 1.378(14) . ?
C63 H57 0.9500 . ?
C64 N8 1.352(11) . ?
C64 C65 1.453(11) . ?
C65 C66 1.359(15) . ?
C65 C68 1.482(11) . ?
C66 C69 1.460(13) . ?
C66 C67 1.467(11) . ?
C67 C82 1.362(12) . ?
C67 N8 1.388(11) . ?
C68 H58 0.9800 . ?
C68 H59 0.9800 . ?
C68 H60 0.9800 . ?
C69 C70 1.156(12) . ?
C70 C71 1.456(12) . ?
C71 C72 1.399(15) . ?
C71 C76 1.415(13) . ?
C72 C73 1.397(13) . ?
C72 H61 0.9500 . ?
C73 C74 1.397(12) . ?
C73 H62 0.9500 . ?
C74 C75 1.353(14) . ?
C74 C77 1.490(11) . ?
C75 C76 1.387(11) . ?
C75 H63 0.9500 . ?
C76 H64 0.9500 . ?
C77 C81 1.372(11) . ?
C77 C78 1.425(11) . ?
C78 N9 1.329(10) . ?
C78 H65 0.9500 . ?
N9 C79 1.346(10) . ?
N9 Zn2 2.179(6) 2_756 ?
C79 C80 1.375(13) . ?
C79 H66 0.9500 . ?
C80 C81 1.390(12) . ?
C80 H67 0.9500 . ?
C81 H68 0.9500 . ?
C82 C83 1.400(11) . ?
C82 H69 0.9500 . ?
C83 N10 1.352(11) . ?
C83 C84 1.434(12) . ?
C84 C85 1.360(10) . ?
C84 C87 1.522(12) . ?
C85 C86 1.441(11) . ?
C85 C88 1.492(12) . ?
C86 C90 1.381(10) . ?
C86 N10 1.402(10) . ?
C87 H70 0.9800 . ?
C87 H71 0.9800 . ?
C87 H72 0.9800 . ?
C88 C89 1.520(14) . ?
C88 H73 0.9900 . ?
C88 H74 0.9900 . ?
C89 H75 0.9800 . ?
C89 H76 0.9800 . ?
C89 H77 0.9800 . ?
C90 H78 0.9500 . ?
C91 C92 1.498(17) . ?
C91 H79 0.9800 . ?
C91 H80 0.9800 . ?
C91 H81 0.9800 . ?
C92 O7 1.463(16) . ?
C92 H82 0.9900 . ?
C92 H83 0.9900 . ?
O7 C93 1.366(16) . ?
C93 C94 1.71(3) . ?
C93 H84 0.9900 . ?
C93 H85 0.9900 . ?
C94 H86 0.9800 . ?
C94 H87 0.9800 . ?
C94 H88 0.9800 . ?
C95 C96 1.504(19) . ?
C95 H89 0.9800 . ?
C95 H90 0.9800 . ?
C95 H91 0.9800 . ?
C96 O8 1.596(19) . ?
C96 H92 0.9900 . ?
C96 H93 0.9900 . ?
O8 C97 1.40(2) . ?
C97 C98 1.75(3) . ?
C97 H94 0.9900 . ?
C97 H95 0.9900 . ?
C98 H96 0.9800 . ?
C98 H97 0.9800 . ?
C98 H98 0.9800 . ?

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 Zn1 N3 164.7(3) . . ?
N1 Zn1 N5 87.1(3) . . ?
N3 Zn1 N5 91.6(3) . . ?
N1 Zn1 N4 98.4(2) . 2 ?
N3 Zn1 N4 96.7(2) . 2 ?
N5 Zn1 N4 104.4(3) . 2 ?
N1 Zn1 N2 89.3(3) . . ?
N3 Zn1 N2 88.4(3) . . ?
N5 Zn1 N2 166.5(2) . . ?
N4 Zn1 N2 89.0(3) 2 . ?
C7 N1 C1 105.3(6) . . ?
C7 N1 Zn1 122.8(5) . . ?
C1 N1 Zn1 131.9(6) . . ?
C45 C1 N1 120.8(7) . . ?
C45 C1 C2 129.5(7) . . ?
N1 C1 C2 109.7(7) . . ?
C3 C2 C1 105.3(7) . . ?
C3 C2 C8 129.5(7) . . ?
C1 C2 C8 125.2(7) . . ?
C2 C3 C7 107.1(7) . . ?
C2 C3 C4 145.0(7) . . ?
C7 C3 C4 107.7(7) . . ?
O1 C4 C3 128.7(8) . . ?
O1 C4 C5 122.7(8) . . ?
C3 C4 C5 108.5(6) . . ?
C6 C5 C4 103.6(6) . . ?
C6 C5 H1 111.0 . . ?
C4 C5 H1 111.0 . . ?
C6 C5 H2 111.0 . . ?
C4 C5 H2 111.0 . . ?
H1 C5 H2 109.0 . . ?
C9 C6 C7 124.7(8) . . ?
C9 C6 C5 128.3(8) . . ?
C7 C6 C5 106.7(7) . . ?
N1 C7 C6 133.9(7) . . ?
N1 C7 C3 112.6(7) . . ?
C6 C7 C3 113.5(7) . . ?
C2 C8 H3 109.5 . . ?
C2 C8 H4 109.5 . . ?
H3 C8 H4 109.5 . . ?
C2 C8 H5 109.5 . . ?
H3 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C6 C9 N2 122.5(8) . . ?
C6 C9 C10 127.6(8) . . ?
N2 C9 C10 109.7(7) . . ?
C13 C10 C11 115.7(8) . . ?
C13 C10 C9 111.9(7) . . ?
C11 C10 C9 101.6(6) . . ?
C13 C10 H6 109.1 . . ?
C11 C10 H6 109.1 . . ?
C9 C10 H6 109.1 . . ?
C10 C11 C12 103.7(6) . . ?
C10 C11 C17 114.3(7) . . ?
C12 C11 C17 112.5(7) . . ?
C10 C11 H7 108.7 . . ?
C12 C11 H7 108.7 . . ?
C17 C11 H7 108.7 . . ?
N2 C12 C18 124.2(8) . . ?
N2 C12 C11 111.3(7) . . ?
C18 C12 C11 124.5(7) . . ?
C12 N2 C9 110.0(7) . . ?
C12 N2 Zn1 124.5(5) . . ?
C9 N2 Zn1 125.4(5) . . ?
C14 C13 C10 113.2(8) . . ?
C14 C13 H8 108.9 . . ?
C10 C13 H8 108.9 . . ?
C14 C13 H9 108.9 . . ?
C10 C13 H9 108.9 . . ?
H8 C13 H9 107.7 . . ?
C13 C14 C15 114.9(11) . . ?
C13 C14 H10 108.6 . . ?
C15 C14 H10 108.6 . . ?
C13 C14 H11 108.6 . . ?
C15 C14 H11 108.6 . . ?
H10 C14 H11 107.5 . . ?
O3 C15 O2 122.8(12) . . ?
O3 C15 C14 127.1(12) . . ?
O2 C15 C14 109.6(11) . . ?
C15 O2 C16 117.1(12) . . ?
O2 C16 H12 109.5 . . ?
O2 C16 H13 109.5 . . ?
H12 C16 H13 109.5 . . ?
O2 C16 H14 109.5 . . ?
H12 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C11 C17 H15 109.5 . . ?
C11 C17 H16 109.5 . . ?
H15 C17 H16 109.5 . . ?
C11 C17 H17 109.5 . . ?
H15 C17 H17 109.5 . . ?
H16 C17 H17 109.5 . . ?
C19 C18 C12 128.6(7) . . ?
C19 C18 H18 115.7 . . ?
C12 C18 H18 115.7 . . ?
C18 C19 N3 125.5(7) . . ?
C18 C19 C20 124.9(7) . . ?
N3 C19 C20 109.6(7) . . ?
C21 C20 C19 106.6(7) . . ?
C21 C20 C23 126.9(8) . . ?
C19 C20 C23 126.2(8) . . ?
C20 C21 C24 127.4(8) . . ?
C20 C21 C22 107.1(7) . . ?
C24 C21 C22 125.5(8) . . ?
N3 C22 C37 126.3(7) . . ?
N3 C22 C21 109.5(7) . . ?
C37 C22 C21 124.2(7) . . ?
C22 N3 C19 107.1(6) . . ?
C22 N3 Zn1 124.0(6) . . ?
C19 N3 Zn1 127.6(5) . . ?
C20 C23 H19 109.5 . . ?
C20 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C20 C23 H21 109.5 . . ?
H19 C23 H21 109.5 . . ?
H20 C23 H21 109.5 . . ?
C25 C24 C21 176.8(9) . . ?
C24 C25 C26 175.5(10) . . ?
C27 C26 C31 116.6(8) . . ?
C27 C26 C25 123.1(9) . . ?
C31 C26 C25 120.3(9) . . ?
C28 C27 C26 121.8(9) . . ?
C28 C27 H22 119.1 . . ?
C26 C27 H22 119.1 . . ?
C29 C28 C27 121.5(9) . . ?
C29 C28 H23 119.3 . . ?
C27 C28 H23 119.3 . . ?
C28 C29 C30 117.6(8) . . ?
C28 C29 C32 122.9(8) . . ?
C30 C29 C32 119.2(8) . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H24 119.8 . . ?
C29 C30 H24 119.8 . . ?
C30 C31 C26 121.7(8) . . ?
C30 C31 H25 119.2 . . ?
C26 C31 H25 119.2 . . ?
C33 C32 C36 116.7(7) . . ?
C33 C32 C29 118.3(7) . . ?
C36 C32 C29 124.7(7) . . ?
N4 C33 C32 124.8(7) . . ?
N4 C33 H26 117.6 . . ?
C32 C33 H26 117.6 . . ?
C33 N4 C34 116.7(6) . . ?
C33 N4 Zn1 117.4(5) . 2_545 ?
C34 N4 Zn1 124.7(5) . 2_545 ?
C35 C34 N4 123.0(8) . . ?
C35 C34 H27 118.5 . . ?
N4 C34 H27 118.5 . . ?
C34 C35 C36 117.8(8) . . ?
C34 C35 H28 121.1 . . ?
C36 C35 H28 121.1 . . ?
C32 C36 C35 120.9(8) . . ?
C32 C36 H29 119.5 . . ?
C35 C36 H29 119.5 . . ?
C22 C37 C38 127.1(8) . . ?
C22 C37 H30 116.5 . . ?
C38 C37 H30 116.5 . . ?
N5 C38 C37 123.1(7) . . ?
N5 C38 C39 112.1(7) . . ?
C37 C38 C39 124.8(7) . . ?
C40 C39 C38 104.5(7) . . ?
C40 C39 C42 130.4(8) . . ?
C38 C39 C42 125.1(8) . . ?
C39 C40 C41 108.3(7) . . ?
C39 C40 C43 127.2(7) . . ?
C41 C40 C43 124.5(7) . . ?
C45 C41 N5 124.4(8) . . ?
C45 C41 C40 126.5(8) . . ?
N5 C41 C40 109.0(7) . . ?
C38 N5 C41 106.0(8) . . ?
C38 N5 Zn1 125.6(5) . . ?
C41 N5 Zn1 128.0(5) . . ?
C39 C42 H31 109.5 . . ?
C39 C42 H32 109.5 . . ?
H31 C42 H32 109.5 . . ?
C39 C42 H33 109.5 . . ?
H31 C42 H33 109.5 . . ?
H32 C42 H33 109.5 . . ?
C44 C43 C40 111.4(8) . . ?
C44 C43 H34 109.3 . . ?
C40 C43 H34 109.3 . . ?
C44 C43 H35 109.3 . . ?
C40 C43 H35 109.3 . . ?
H34 C43 H35 108.0 . . ?
C43 C44 H36 109.5 . . ?
C43 C44 H37 109.5 . . ?
H36 C44 H37 109.5 . . ?
C43 C44 H38 109.5 . . ?
H36 C44 H38 109.5 . . ?
H37 C44 H38 109.5 . . ?
C41 C45 C1 127.1(8) . . ?
C41 C45 H39 116.5 . . ?
C1 C45 H39 116.5 . . ?
N6 Zn2 N8 163.1(2) . . ?
N6 Zn2 N10 88.1(3) . . ?
N8 Zn2 N10 91.2(3) . . ?
N6 Zn2 N9 98.2(2) . 2_746 ?
N8 Zn2 N9 98.4(2) . 2_746 ?
N10 Zn2 N9 104.2(3) . 2_746 ?
N6 Zn2 N7 87.9(3) . . ?
N8 Zn2 N7 88.9(3) . . ?
N10 Zn2 N7 166.5(2) . . ?
N9 Zn2 N7 89.2(3) 2_746 . ?
C52 N6 C46 106.5(6) . . ?
C52 N6 Zn2 123.0(6) . . ?
C46 N6 Zn2 129.6(6) . . ?
N6 C46 C90 123.4(7) . . ?
N6 C46 C47 110.0(7) . . ?
C90 C46 C47 126.5(7) . . ?
C48 C47 C46 104.6(6) . . ?
C48 C47 C53 128.8(7) . . ?
C46 C47 C53 126.6(8) . . ?
C47 C48 C52 107.5(7) . . ?
C47 C48 C49 143.8(7) . . ?
C52 C48 C49 108.5(7) . . ?
O4 C49 C48 129.2(8) . . ?
O4 C49 C50 124.3(8) . . ?
C48 C49 C50 106.5(7) . . ?
C49 C50 C51 105.3(7) . . ?
C49 C50 H40 110.7 . . ?
C51 C50 H40 110.7 . . ?
C49 C50 H41 110.7 . . ?
C51 C50 H41 110.7 . . ?
H40 C50 H41 108.8 . . ?
C54 C51 C52 124.5(8) . . ?
C54 C51 C50 130.5(8) . . ?
C52 C51 C50 105.0(7) . . ?
N6 C52 C48 111.4(8) . . ?
N6 C52 C51 133.7(7) . . ?
C48 C52 C51 114.7(7) . . ?
C47 C53 H42 109.5 . . ?
C47 C53 H43 109.5 . . ?
H42 C53 H43 109.5 . . ?
C47 C53 H44 109.5 . . ?
H42 C53 H44 109.5 . . ?
H43 C53 H44 109.5 . . ?
C51 C54 N7 121.8(9) . . ?
C51 C54 C55 127.7(9) . . ?
N7 C54 C55 110.5(7) . . ?
C54 C55 C58 120.7(10) . . ?
C54 C55 C56 102.8(7) . . ?
C58 C55 C56 116.0(9) . . ?
C54 C55 H45 105.3 . . ?
C58 C55 H45 105.3 . . ?
C56 C55 H45 105.3 . . ?
C57 C56 C55 100.5(8) . . ?
C57 C56 C62 108.4(8) . . ?
C55 C56 C62 111.8(10) . . ?
C57 C56 H46 111.9 . . ?
C55 C56 H46 111.9 . . ?
C62 C56 H46 111.9 . . ?
N7 C57 C63 123.0(9) . . ?
N7 C57 C56 112.8(8) . . ?
C63 C57 C56 124.1(8) . . ?
C57 N7 C54 108.1(8) . . ?
C57 N7 Zn2 123.7(6) . . ?
C54 N7 Zn2 127.4(6) . . ?
C59 C58 C55 105.5(14) . . ?
C59 C58 H47 110.6 . . ?
C55 C58 H47 110.6 . . ?
C59 C58 H48 110.6 . . ?
C55 C58 H48 110.6 . . ?
H47 C58 H48 108.8 . . ?
C58 C59 C60 104.4(15) . . ?
C58 C59 H49 110.9 . . ?
C60 C59 H49 110.9 . . ?
C58 C59 H50 110.9 . . ?
C60 C59 H50 110.9 . . ?
H49 C59 H50 108.9 . . ?
O6 C60 O5 113.4(18) . . ?
O6 C60 C59 141(2) . . ?
O5 C60 C59 101.8(16) . . ?
C60 O5 C61 108.3(18) . . ?
O5 C61 H51 109.5 . . ?
O5 C61 H52 109.5 . . ?
H51 C61 H52 109.5 . . ?
O5 C61 H53 109.5 . . ?
H51 C61 H53 109.5 . . ?
H52 C61 H53 109.5 . . ?
C56 C62 H54 109.5 . . ?
C56 C62 H55 109.5 . . ?
H54 C62 H55 109.5 . . ?
C56 C62 H56 109.5 . . ?
H54 C62 H56 109.5 . . ?
H55 C62 H56 109.5 . . ?
C64 C63 C57 129.1(9) . . ?
C64 C63 H57 115.5 . . ?
C57 C63 H57 115.5 . . ?
N8 C64 C63 126.0(8) . . ?
N8 C64 C65 110.2(8) . . ?
C63 C64 C65 123.7(8) . . ?
C66 C65 C64 105.2(8) . . ?
C66 C65 C68 128.2(9) . . ?
C64 C65 C68 126.5(10) . . ?
C65 C66 C69 126.5(8) . . ?
C65 C66 C67 109.6(8) . . ?
C69 C66 C67 123.8(9) . . ?
C82 C67 N8 126.0(7) . . ?
C82 C67 C66 128.2(8) . . ?
N8 C67 C66 105.7(8) . . ?
C64 N8 C67 109.2(7) . . ?
C64 N8 Zn2 126.7(6) . . ?
C67 N8 Zn2 123.3(6) . . ?
C65 C68 H58 109.5 . . ?
C65 C68 H59 109.5 . . ?
H58 C68 H59 109.5 . . ?
C65 C68 H60 109.5 . . ?
H58 C68 H60 109.5 . . ?
H59 C68 H60 109.5 . . ?
C70 C69 C66 170.3(11) . . ?
C69 C70 C71 176.5(11) . . ?
C72 C71 C76 119.7(8) . . ?
C72 C71 C70 121.9(9) . . ?
C76 C71 C70 118.2(10) . . ?
C73 C72 C71 118.8(10) . . ?
C73 C72 H61 120.6 . . ?
C71 C72 H61 120.6 . . ?
C72 C73 C74 121.4(10) . . ?
C72 C73 H62 119.3 . . ?
C74 C73 H62 119.3 . . ?
C75 C74 C73 118.8(8) . . ?
C75 C74 C77 122.1(8) . . ?
C73 C74 C77 118.9(9) . . ?
C74 C75 C76 122.6(9) . . ?
C74 C75 H63 118.7 . . ?
C76 C75 H63 118.7 . . ?
C75 C76 C71 118.8(10) . . ?
C75 C76 H64 120.6 . . ?
C71 C76 H64 120.6 . . ?
C81 C77 C78 116.5(8) . . ?
C81 C77 C74 124.4(8) . . ?
C78 C77 C74 118.9(7) . . ?
N9 C78 C77 124.4(7) . . ?
N9 C78 H65 117.8 . . ?
C77 C78 H65 117.8 . . ?
C78 N9 C79 117.4(7) . . ?
C78 N9 Zn2 115.6(5) . 2_756 ?
C79 N9 Zn2 125.0(5) . 2_756 ?
N9 C79 C80 122.1(8) . . ?
N9 C79 H66 119.0 . . ?
C80 C79 H66 119.0 . . ?
C79 C80 C81 120.3(9) . . ?
C79 C80 H67 119.9 . . ?
C81 C80 H67 119.9 . . ?
C77 C81 C80 119.2(9) . . ?
C77 C81 H68 120.4 . . ?
C80 C81 H68 120.4 . . ?
C67 C82 C83 129.5(8) . . ?
C67 C82 H69 115.2 . . ?
C83 C82 H69 115.2 . . ?
N10 C83 C82 122.7(8) . . ?
N10 C83 C84 109.3(7) . . ?
C82 C83 C84 127.7(8) . . ?
C85 C84 C83 108.5(7) . . ?
C85 C84 C87 128.3(8) . . ?
C83 C84 C87 123.2(7) . . ?
C84 C85 C86 106.2(8) . . ?
C84 C85 C88 128.0(8) . . ?
C86 C85 C88 125.6(7) . . ?
C90 C86 N10 124.1(8) . . ?
C90 C86 C85 127.0(8) . . ?
N10 C86 C85 108.9(7) . . ?
C83 N10 C86 107.2(8) . . ?
C83 N10 Zn2 125.4(6) . . ?
C86 N10 Zn2 127.0(6) . . ?
C84 C87 H70 109.5 . . ?
C84 C87 H71 109.5 . . ?
H70 C87 H71 109.5 . . ?
C84 C87 H72 109.5 . . ?
H70 C87 H72 109.5 . . ?
H71 C87 H72 109.5 . . ?
C85 C88 C89 111.9(8) . . ?
C85 C88 H73 109.2 . . ?
C89 C88 H73 109.2 . . ?
C85 C88 H74 109.2 . . ?
C89 C88 H74 109.2 . . ?
H73 C88 H74 107.9 . . ?
C88 C89 H75 109.5 . . ?
C88 C89 H76 109.5 . . ?
H75 C89 H76 109.5 . . ?
C88 C89 H77 109.5 . . ?
H75 C89 H77 109.5 . . ?
H76 C89 H77 109.5 . . ?
C86 C90 C46 126.4(8) . . ?
C86 C90 H78 116.8 . . ?
C46 C90 H78 116.8 . . ?
C92 C91 H79 109.5 . . ?
C92 C91 H80 109.5 . . ?
H79 C91 H80 109.5 . . ?
C92 C91 H81 109.5 . . ?
H79 C91 H81 109.5 . . ?
H80 C91 H81 109.5 . . ?
O7 C92 C91 102.1(13) . . ?
O7 C92 H82 111.4 . . ?
C91 C92 H82 111.4 . . ?
O7 C92 H83 111.4 . . ?
C91 C92 H83 111.4 . . ?
H82 C92 H83 109.2 . . ?
C93 O7 C92 107.6(13) . . ?
O7 C93 C94 107.8(16) . . ?
O7 C93 H84 110.2 . . ?
C94 C93 H84 110.2 . . ?
O7 C93 H85 110.2 . . ?
C94 C93 H85 110.2 . . ?
H84 C93 H85 108.5 . . ?
C93 C94 H86 109.5 . . ?
C93 C94 H87 109.5 . . ?
H86 C94 H87 109.5 . . ?
C93 C94 H88 109.5 . . ?
H86 C94 H88 109.5 . . ?
H87 C94 H88 109.5 . . ?
C96 C95 H89 109.5 . . ?
C96 C95 H90 109.5 . . ?
H89 C95 H90 109.5 . . ?
C96 C95 H91 109.5 . . ?
H89 C95 H91 109.5 . . ?
H90 C95 H91 109.5 . . ?
C95 C96 O8 90.5(14) . . ?
C95 C96 H92 113.6 . . ?
O8 C96 H92 113.6 . . ?
C95 C96 H93 113.6 . . ?
O8 C96 H93 113.6 . . ?
H92 C96 H93 110.8 . . ?
C97 O8 C96 89.8(16) . . ?
O8 C97 C98 106(2) . . ?
O8 C97 H94 110.6 . . ?
C98 C97 H94 110.6 . . ?
O8 C97 H95 110.6 . . ?
C98 C97 H95 110.6 . . ?
H94 C97 H95 108.7 . . ?
C97 C98 H96 109.5 . . ?
C97 C98 H97 109.5 . . ?
H96 C98 H97 109.5 . . ?
C97 C98 H98 109.5 . . ?
H96 C98 H98 109.5 . . ?
H97 C98 H98 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C45 179.7(8) . . . . ?
Zn1 N1 C1 C45 -3.5(11) . . . . ?
C7 N1 C1 C2 -1.3(8) . . . . ?
Zn1 N1 C1 C2 175.5(5) . . . . ?
C45 C1 C2 C3 179.6(9) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?
C45 C1 C2 C8 -1.2(14) . . . . ?
N1 C1 C2 C8 179.8(8) . . . . ?
C1 C2 C3 C7 0.1(9) . . . . ?
C8 C2 C3 C7 -178.9(8) . . . . ?
C1 C2 C3 C4 173.9(12) . . . . ?
C8 C2 C3 C4 -5(2) . . . . ?
C2 C3 C4 O1 0(2) . . . . ?
C7 C3 C4 O1 174.0(8) . . . . ?
C2 C3 C4 C5 -175.7(12) . . . . ?
C7 C3 C4 C5 -2.0(9) . . . . ?
O1 C4 C5 C6 -174.8(8) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C4 C5 C6 C9 172.9(9) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
C1 N1 C7 C6 -177.3(10) . . . . ?
Zn1 N1 C7 C6 5.5(13) . . . . ?
C1 N1 C7 C3 1.4(8) . . . . ?
Zn1 N1 C7 C3 -175.8(5) . . . . ?
C9 C6 C7 N1 4.2(16) . . . . ?
C5 C6 C7 N1 177.9(9) . . . . ?
C9 C6 C7 C3 -174.5(8) . . . . ?
C5 C6 C7 C3 -0.8(10) . . . . ?
C2 C3 C7 N1 -1.0(10) . . . . ?
C4 C3 C7 N1 -177.3(7) . . . . ?
C2 C3 C7 C6 178.0(8) . . . . ?
C4 C3 C7 C6 1.7(10) . . . . ?
C7 C6 C9 N2 -2.3(14) . . . . ?
C5 C6 C9 N2 -174.6(8) . . . . ?
C7 C6 C9 C10 -176.0(8) . . . . ?
C5 C6 C9 C10 11.7(15) . . . . ?
C6 C9 C10 C13 67.7(12) . . . . ?
N2 C9 C10 C13 -106.7(8) . . . . ?
C6 C9 C10 C11 -168.3(8) . . . . ?
N2 C9 C10 C11 17.3(9) . . . . ?
C13 C10 C11 C12 103.3(8) . . . . ?
C9 C10 C11 C12 -18.1(8) . . . . ?
C13 C10 C11 C17 -133.9(8) . . . . ?
C9 C10 C11 C17 104.7(8) . . . . ?
C10 C11 C12 N2 15.0(9) . . . . ?
C17 C11 C12 N2 -109.0(8) . . . . ?
C10 C11 C12 C18 -166.1(8) . . . . ?
C17 C11 C12 C18 69.9(11) . . . . ?
C18 C12 N2 C9 177.1(8) . . . . ?
C11 C12 N2 C9 -4.0(10) . . . . ?
C18 C12 N2 Zn1 1.5(12) . . . . ?
C11 C12 N2 Zn1 -179.6(5) . . . . ?
C6 C9 N2 C12 176.6(8) . . . . ?
C10 C9 N2 C12 -8.7(10) . . . . ?
C6 C9 N2 Zn1 -7.9(12) . . . . ?
C10 C9 N2 Zn1 166.9(5) . . . . ?
C11 C10 C13 C14 -59.2(11) . . . . ?
C9 C10 C13 C14 56.5(11) . . . . ?
C10 C13 C14 C15 168.3(10) . . . . ?
C13 C14 C15 O3 115(2) . . . . ?
C13 C14 C15 O2 -72.8(18) . . . . ?
O3 C15 O2 C16 -10(3) . . . . ?
C14 C15 O2 C16 177.3(14) . . . . ?
N2 C12 C18 C19 3.9(14) . . . . ?
C11 C12 C18 C19 -174.9(8) . . . . ?
C12 C18 C19 N3 1.5(14) . . . . ?
C12 C18 C19 C20 -178.3(8) . . . . ?
C18 C19 C20 C21 178.2(8) . . . . ?
N3 C19 C20 C21 -1.6(9) . . . . ?
C18 C19 C20 C23 3.9(13) . . . . ?
N3 C19 C20 C23 -175.9(7) . . . . ?
C19 C20 C21 C24 -177.8(7) . . . . ?
C23 C20 C21 C24 -3.6(15) . . . . ?
C19 C20 C21 C22 2.1(9) . . . . ?
C23 C20 C21 C22 176.3(7) . . . . ?
C20 C21 C22 N3 -1.9(9) . . . . ?
C24 C21 C22 N3 178.0(7) . . . . ?
C20 C21 C22 C37 178.3(8) . . . . ?
C24 C21 C22 C37 -1.8(13) . . . . ?
C37 C22 N3 C19 -179.3(8) . . . . ?
C21 C22 N3 C19 0.9(8) . . . . ?
C37 C22 N3 Zn1 13.2(11) . . . . ?
C21 C22 N3 Zn1 -166.6(5) . . . . ?
C18 C19 N3 C22 -179.4(8) . . . . ?
C20 C19 N3 C22 0.4(8) . . . . ?
C18 C19 N3 Zn1 -12.4(11) . . . . ?
C20 C19 N3 Zn1 167.4(5) . . . . ?
C31 C26 C27 C28 6.8(15) . . . . ?
C25 C26 C27 C28 -174.5(10) . . . . ?
C26 C27 C28 C29 -8.5(16) . . . . ?
C27 C28 C29 C30 5.7(14) . . . . ?
C27 C28 C29 C32 179.2(9) . . . . ?
C28 C29 C30 C31 -1.7(13) . . . . ?
C32 C29 C30 C31 -175.5(8) . . . . ?
C29 C30 C31 C26 0.4(13) . . . . ?
C27 C26 C31 C30 -2.8(14) . . . . ?
C25 C26 C31 C30 178.4(8) . . . . ?
C28 C29 C32 C33 -33.7(12) . . . . ?
C30 C29 C32 C33 139.6(8) . . . . ?
C28 C29 C32 C36 152.5(10) . . . . ?
C30 C29 C32 C36 -34.2(13) . . . . ?
C36 C32 C33 N4 -0.4(13) . . . . ?
C29 C32 C33 N4 -174.7(7) . . . . ?
C32 C33 N4 C34 -0.4(12) . . . . ?
C32 C33 N4 Zn1 167.8(6) . . . 2_545 ?
C33 N4 C34 C35 1.4(13) . . . . ?
Zn1 N4 C34 C35 -165.8(8) 2_545 . . . ?
N4 C34 C35 C36 -1.5(15) . . . . ?
C33 C32 C36 C35 0.3(14) . . . . ?
C29 C32 C36 C35 174.2(9) . . . . ?
C34 C35 C36 C32 0.6(15) . . . . ?
N3 C22 C37 C38 -1.9(14) . . . . ?
C21 C22 C37 C38 177.9(7) . . . . ?
C22 C37 C38 N5 -0.6(13) . . . . ?
C22 C37 C38 C39 177.5(8) . . . . ?
N5 C38 C39 C40 0.1(9) . . . . ?
C37 C38 C39 C40 -178.1(7) . . . . ?
N5 C38 C39 C42 179.9(8) . . . . ?
C37 C38 C39 C42 1.7(13) . . . . ?
C38 C39 C40 C41 0.1(9) . . . . ?
C42 C39 C40 C41 -179.6(8) . . . . ?
C38 C39 C40 C43 177.9(8) . . . . ?
C42 C39 C40 C43 -1.9(15) . . . . ?
C39 C40 C41 C45 176.8(8) . . . . ?
C43 C40 C41 C45 -1.0(14) . . . . ?
C39 C40 C41 N5 -0.4(9) . . . . ?
C43 C40 C41 N5 -178.2(8) . . . . ?
C37 C38 N5 C41 177.9(7) . . . . ?
C39 C38 N5 C41 -0.4(9) . . . . ?
C37 C38 N5 Zn1 -8.5(10) . . . . ?
C39 C38 N5 Zn1 173.2(5) . . . . ?
C45 C41 N5 C38 -176.8(8) . . . . ?
C40 C41 N5 C38 0.4(9) . . . . ?
C45 C41 N5 Zn1 9.8(12) . . . . ?
C40 C41 N5 Zn1 -172.9(5) . . . . ?
C39 C40 C43 C44 -82.7(11) . . . . ?
C41 C40 C43 C44 94.8(11) . . . . ?
N5 C41 C45 C1 -4.3(14) . . . . ?
C40 C41 C45 C1 178.9(8) . . . . ?
N1 C1 C45 C41 0.9(13) . . . . ?
C2 C1 C45 C41 -178.0(8) . . . . ?
C52 N6 C46 C90 -179.4(7) . . . . ?
Zn2 N6 C46 C90 12.1(11) . . . . ?
C52 N6 C46 C47 -2.4(8) . . . . ?
Zn2 N6 C46 C47 -171.0(5) . . . . ?
N6 C46 C47 C48 2.5(8) . . . . ?
C90 C46 C47 C48 179.3(7) . . . . ?
N6 C46 C47 C53 -179.2(7) . . . . ?
C90 C46 C47 C53 -2.4(12) . . . . ?
C46 C47 C48 C52 -1.5(8) . . . . ?
C53 C47 C48 C52 -179.8(8) . . . . ?
C46 C47 C48 C49 -174.2(11) . . . . ?
C53 C47 C48 C49 7.6(18) . . . . ?
C47 C48 C49 O4 -6(2) . . . . ?
C52 C48 C49 O4 -178.3(9) . . . . ?
C47 C48 C49 C50 173.0(12) . . . . ?
C52 C48 C49 C50 0.4(9) . . . . ?
O4 C49 C50 C51 178.7(8) . . . . ?
C48 C49 C50 C51 -0.2(10) . . . . ?
C49 C50 C51 C54 -177.7(8) . . . . ?
C49 C50 C51 C52 -0.1(9) . . . . ?
C46 N6 C52 C48 1.5(9) . . . . ?
Zn2 N6 C52 C48 170.9(5) . . . . ?
C46 N6 C52 C51 176.5(9) . . . . ?
Zn2 N6 C52 C51 -14.0(13) . . . . ?
C47 C48 C52 N6 0.1(9) . . . . ?
C49 C48 C52 N6 175.5(7) . . . . ?
C47 C48 C52 C51 -176.0(7) . . . . ?
C49 C48 C52 C51 -0.6(10) . . . . ?
C54 C51 C52 N6 3.2(14) . . . . ?
C50 C51 C52 N6 -174.5(9) . . . . ?
C54 C51 C52 C48 178.2(7) . . . . ?
C50 C51 C52 C48 0.4(9) . . . . ?
C52 C51 C54 N7 1.8(13) . . . . ?
C50 C51 C54 N7 179.0(8) . . . . ?
C52 C51 C54 C55 -177.4(9) . . . . ?
C50 C51 C54 C55 -0.2(15) . . . . ?
C51 C54 C55 C58 66.5(15) . . . . ?
N7 C54 C55 C58 -112.8(11) . . . . ?
C51 C54 C55 C56 -162.3(9) . . . . ?
N7 C54 C55 C56 18.4(11) . . . . ?
C54 C55 C56 C57 -21.9(11) . . . . ?
C58 C55 C56 C57 112.0(11) . . . . ?
C54 C55 C56 C62 92.9(10) . . . . ?
C58 C55 C56 C62 -133.2(11) . . . . ?
C55 C56 C57 N7 20.6(11) . . . . ?
C62 C56 C57 N7 -96.7(10) . . . . ?
C55 C56 C57 C63 -164.0(8) . . . . ?
C62 C56 C57 C63 78.7(12) . . . . ?
C63 C57 N7 C54 174.5(8) . . . . ?
C56 C57 N7 C54 -10.1(11) . . . . ?
C63 C57 N7 Zn2 -15.1(12) . . . . ?
C56 C57 N7 Zn2 160.3(7) . . . . ?
C51 C54 N7 C57 174.6(8) . . . . ?
C55 C54 N7 C57 -6.1(10) . . . . ?
C51 C54 N7 Zn2 4.6(12) . . . . ?
C55 C54 N7 Zn2 -176.0(6) . . . . ?
C54 C55 C58 C59 67.7(16) . . . . ?
C56 C55 C58 C59 -57.5(17) . . . . ?
C55 C58 C59 C60 160.2(11) . . . . ?
C58 C59 C60 O6 -48(4) . . . . ?
C58 C59 C60 O5 157.8(16) . . . . ?
O6 C60 O5 C61 10(3) . . . . ?
C59 C60 O5 C61 172.4(14) . . . . ?
N7 C57 C63 C64 2.0(15) . . . . ?
C56 C57 C63 C64 -172.9(10) . . . . ?
C57 C63 C64 N8 3.6(15) . . . . ?
C57 C63 C64 C65 179.4(8) . . . . ?
N8 C64 C65 C66 -0.4(9) . . . . ?
C63 C64 C65 C66 -176.8(8) . . . . ?
N8 C64 C65 C68 179.7(7) . . . . ?
C63 C64 C65 C68 3.3(13) . . . . ?
C64 C65 C66 C69 -177.4(8) . . . . ?
C68 C65 C66 C69 2.4(15) . . . . ?
C64 C65 C66 C67 1.1(9) . . . . ?
C68 C65 C66 C67 -179.0(7) . . . . ?
C65 C66 C67 C82 176.2(9) . . . . ?
C69 C66 C67 C82 -5.2(14) . . . . ?
C65 C66 C67 N8 -1.5(9) . . . . ?
C69 C66 C67 N8 177.1(7) . . . . ?
C63 C64 N8 C67 175.7(8) . . . . ?
C65 C64 N8 C67 -0.6(9) . . . . ?
C63 C64 N8 Zn2 6.2(12) . . . . ?
C65 C64 N8 Zn2 -170.2(5) . . . . ?
C82 C67 N8 C64 -176.5(8) . . . . ?
C66 C67 N8 C64 1.2(8) . . . . ?
C82 C67 N8 Zn2 -6.5(12) . . . . ?
C66 C67 N8 Zn2 171.2(5) . . . . ?
C76 C71 C72 C73 -2.1(13) . . . . ?
C70 C71 C72 C73 172.1(8) . . . . ?
C71 C72 C73 C74 1.5(14) . . . . ?
C72 C73 C74 C75 0.2(13) . . . . ?
C72 C73 C74 C77 -174.9(8) . . . . ?
C73 C74 C75 C76 -1.3(13) . . . . ?
C77 C74 C75 C76 173.7(8) . . . . ?
C74 C75 C76 C71 0.6(13) . . . . ?
C72 C71 C76 C75 1.1(13) . . . . ?
C70 C71 C76 C75 -173.3(8) . . . . ?
C75 C74 C77 C81 41.2(14) . . . . ?
C73 C74 C77 C81 -143.8(10) . . . . ?
C75 C74 C77 C78 -134.5(9) . . . . ?
C73 C74 C77 C78 40.5(12) . . . . ?
C81 C77 C78 N9 -3.1(15) . . . . ?
C74 C77 C78 N9 172.9(9) . . . . ?
C77 C78 N9 C79 1.5(14) . . . . ?
C77 C78 N9 Zn2 -163.4(7) . . . 2_756 ?
C78 N9 C79 C80 2.3(16) . . . . ?
Zn2 N9 C79 C80 165.5(9) 2_756 . . . ?
N9 C79 C80 C81 -4(2) . . . . ?
C78 C77 C81 C80 1.0(17) . . . . ?
C74 C77 C81 C80 -174.7(11) . . . . ?
C79 C80 C81 C77 2(2) . . . . ?
N8 C67 C82 C83 -2.6(15) . . . . ?
C66 C67 C82 C83 -179.9(8) . . . . ?
C67 C82 C83 N10 -0.1(14) . . . . ?
C67 C82 C83 C84 -173.2(8) . . . . ?
N10 C83 C84 C85 1.0(9) . . . . ?
C82 C83 C84 C85 174.9(8) . . . . ?
N10 C83 C84 C87 179.8(7) . . . . ?
C82 C83 C84 C87 -6.3(13) . . . . ?
C83 C84 C85 C86 -0.2(9) . . . . ?
C87 C84 C85 C86 -178.9(8) . . . . ?
C83 C84 C85 C88 -174.5(8) . . . . ?
C87 C84 C85 C88 6.8(14) . . . . ?
C84 C85 C86 C90 -178.1(7) . . . . ?
C88 C85 C86 C90 -3.7(14) . . . . ?
C84 C85 C86 N10 -0.6(9) . . . . ?
C88 C85 C86 N10 173.8(7) . . . . ?
C82 C83 N10 C86 -175.6(7) . . . . ?
C84 C83 N10 C86 -1.4(8) . . . . ?
C82 C83 N10 Zn2 11.4(10) . . . . ?
C84 C83 N10 Zn2 -174.4(5) . . . . ?
C90 C86 N10 C83 178.8(7) . . . . ?
C85 C86 N10 C83 1.3(8) . . . . ?
C90 C86 N10 Zn2 -8.3(10) . . . . ?
C85 C86 N10 Zn2 174.1(5) . . . . ?
C84 C85 C88 C89 86.0(11) . . . . ?
C86 C85 C88 C89 -87.2(11) . . . . ?
N10 C86 C90 C46 3.4(12) . . . . ?
C85 C86 C90 C46 -179.5(8) . . . . ?
N6 C46 C90 C86 -5.0(12) . . . . ?
C47 C46 C90 C86 178.5(7) . . . . ?
C91 C92 O7 C93 172.1(13) . . . . ?
C92 O7 C93 C94 178.4(14) . . . . ?
C95 C96 O8 C97 -179.7(18) . . . . ?
C96 O8 C97 C98 179(2) . . . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 995011'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Zn4Py

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H39 N5 O3 Zn'
_chemical_formula_sum            'C45 H39 N5 O3 Zn'
_chemical_formula_weight         763.18

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.372(7)
_cell_length_b                   22.684(14)
_cell_length_c                   18.375(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.440(10)
_cell_angle_gamma                90
_cell_volume                     4187(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7761
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      25.30

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.987

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            29029
_diffrn_reflns_av_unetI/netI     0.2225
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         25.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             14538
_reflns_number_gt                6814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.925

_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       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
;
 Because only micro-crystals were obtained, and the crystals contained 
 disordered solvents, quality of reflection data was low.
 Rigid bond restraints with DELU command were applied to the Uij values.
 Part of an ester moiety were solved isotropically.
 Contributions of disordered solvents on the reflection data were removed
 by the SQUEEZE command in the program PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²+0.5412P] 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 1593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.10(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         14538
_refine_ls_number_parameters     968
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.2990
_refine_ls_wR_factor_gt          0.2384
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.049 0.056 0.299 319 55 ' '
2 -0.015 0.556 0.701 318 55 ' '
_platon_squeeze_details          
;
 The asymmetric unit contains highly disordered solvent molecules
 which could not identified. Their contribution on the diffraction
 data  was subtracted by the SQUEEZE command in the program PLATON (Spek, 2009).
;

# start Validation Reply Form
_vrf_PLAT213_Zn4Py               
;
PROBLEM: Atom N5 has ADP max/min Ratio ..... 5.5 prolat
RESPONSE: Quality of reflection data is low.
;
# end Validation Reply Form

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 0.57963(19) 0.75774(8) 0.21471(12) 0.0417(6) Uani 1 1 d . U . . .
Zn2 Zn 0.8914(2) 0.47610(9) 0.27825(14) 0.0518(7) Uani 1 1 d . U . . .
O1 O 0.2362(12) 0.9400(6) 0.3637(8) 0.057(4) Uani 1 1 d . U . . .
O2 O 0.9633(16) 0.7476(10) 0.6837(11) 0.123(7) Uani 1 1 d . U . . .
O3 O 0.7472(14) 0.7496(8) 0.6456(7) 0.087(5) Uani 1 1 d . U . . .
O4 O 1.2795(16) 0.3017(8) 0.1494(11) 0.099(6) Uani 1 1 d . U . . .
O5 O 0.5454(17) 0.2051(9) 0.1802(14) 0.136(8) Uani 1 1 d . U . . .
O6 O 0.3965(19) 0.2018(8) 0.0570(11) 0.099(5) Uani 1 1 d . U . . .
N1 N 0.7267(14) 0.7011(6) 0.2140(10) 0.046(4) Uani 1 1 d . U . . .
N2 N 0.4496(13) 0.7101(6) 0.1338(9) 0.044(4) Uani 1 1 d . U . . .
N3 N 0.4180(14) 0.7990(7) 0.2333(9) 0.046(4) Uani 1 1 d . U . . .
N4 N 0.6983(13) 0.7920(6) 0.3218(7) 0.031(3) Uani 1 1 d . U . . .
N5 N 1.3480(14) 0.3243(6) -0.1519(9) 0.041(4) Uani 1 1 d . U . . .
N6 N 0.7311(13) 0.5299(6) 0.2701(9) 0.040(3) Uani 1 1 d . U . . .
N7 N 1.0082(15) 0.5317(7) 0.3596(10) 0.057(4) Uani 1 1 d . U . . .
N8 N 1.0621(15) 0.4405(7) 0.2650(10) 0.055(4) Uani 1 1 d . U . . .
N9 N 0.7880(15) 0.4326(7) 0.1754(10) 0.052(4) Uani 1 1 d . U . . .
N10 N 0.1656(14) 0.9117(7) 0.6510(10) 0.052(4) Uani 1 1 d . U . . .
C1 C 0.8601(17) 0.7043(7) 0.2589(12) 0.049(5) Uani 1 1 d . U . . .
C2 C 0.9425(17) 0.6644(8) 0.2260(12) 0.049(5) Uani 1 1 d . U . . .
C3 C 0.8592(18) 0.6352(8) 0.1698(11) 0.045(4) Uani 1 1 d . U . . .
C4 C 0.7240(17) 0.6573(7) 0.1615(9) 0.033(3) Uani 1 1 d . U . . .
C5 C 0.6085(19) 0.6401(8) 0.1109(12) 0.055(5) Uani 1 1 d . U . . .
H5 H 0.6180 0.6057 0.0832 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4832(17) 0.6629(7) 0.0930(11) 0.042(4) Uani 1 1 d . U . . .
C7 C 0.3630(19) 0.6411(9) 0.0370(11) 0.053(5) Uani 1 1 d . U . . .
C8 C 0.2609(18) 0.6741(9) 0.0410(12) 0.056(5) Uani 1 1 d . U . . .
C9 C 0.3108(18) 0.7163(8) 0.1052(12) 0.049(4) Uani 1 1 d . U . . .
C10 C 0.2397(16) 0.7553(10) 0.1294(9) 0.044(4) Uani 1 1 d . U . . .
H10 H 0.1466 0.7549 0.1071 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2868(17) 0.7988(8) 0.1858(10) 0.039(4) Uani 1 1 d . U . . .
C12 C 0.2091(18) 0.8406(8) 0.2211(14) 0.062(6) Uani 1 1 d . U . . .
C13 C 0.2983(17) 0.8646(8) 0.2856(13) 0.056(5) Uani 1 1 d . U . . .
C14 C 0.4275(19) 0.8372(9) 0.2907(13) 0.053(5) Uani 1 1 d . U . . .
C15 C 0.5243(17) 0.8574(9) 0.3539(11) 0.045(4) Uani 1 1 d . U . . .
C16 C 0.6532(17) 0.8322(8) 0.3671(12) 0.050(4) Uani 1 1 d . U . . .
C17 C 0.7684(15) 0.8454(7) 0.4402(10) 0.043(4) Uani 1 1 d . U . . .
H17 H 0.7687 0.8878 0.4548 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8877(16) 0.8311(8) 0.4087(11) 0.042(4) Uani 1 1 d . U . . .
H18 H 0.9579 0.8112 0.4485 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8271(16) 0.7849(7) 0.3437(11) 0.039(4) Uani 1 1 d . U . . .
C20 C 0.9026(17) 0.7435(8) 0.3169(9) 0.037(4) Uani 1 1 d . U . . .
H20 H 0.9946 0.7421 0.3418 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0887(17) 0.6542(9) 0.2608(14) 0.067(6) Uani 1 1 d . U . . .
H21A H 1.1390 0.6607 0.2228 0.081 Uiso 1 1 calc R U . . .
H21B H 1.1024 0.6136 0.2794 0.081 Uiso 1 1 calc R U . . .
H21C H 1.1197 0.6817 0.3026 0.081 Uiso 1 1 calc R U . . .
C22 C 0.9044(18) 0.5902(7) 0.1287(11) 0.045(4) Uani 1 1 d . U . . .
C23 C 0.9431(18) 0.5558(9) 0.0893(11) 0.051(5) Uani 1 1 d . U . . .
C24 C 0.3649(19) 0.5881(8) -0.0086(10) 0.050(5) Uani 1 1 d . U . . .
H24A H 0.3349 0.5983 -0.0620 0.060 Uiso 1 1 calc R U . . .
H24B H 0.3054 0.5583 0.0037 0.060 Uiso 1 1 calc R U . . .
H24C H 0.4558 0.5724 0.0019 0.060 Uiso 1 1 calc R U . . .
C25 C 0.112(2) 0.6669(12) 0.0019(14) 0.083(7) Uani 1 1 d . U . . .
H25A H 0.0799 0.6294 0.0183 0.099 Uiso 1 1 calc R U . . .
H25B H 0.0618 0.6994 0.0181 0.099 Uiso 1 1 calc R U . . .
C26 C 0.083(3) 0.6672(13) -0.0821(15) 0.112(10) Uani 1 1 d . U . . .
H26A H 0.1384 0.6375 -0.0986 0.134 Uiso 1 1 calc R U . . .
H26B H 0.1036 0.7062 -0.0994 0.134 Uiso 1 1 calc R U . . .
H26C H -0.0110 0.6582 -0.1034 0.134 Uiso 1 1 calc R U . . .
C27 C 0.0549(17) 0.8538(8) 0.1910(11) 0.051(5) Uani 1 1 d . U . . .
H27A H 0.0416 0.8961 0.1808 0.061 Uiso 1 1 calc R U . . .
H27B H 0.0083 0.8419 0.2289 0.061 Uiso 1 1 calc R U . . .
H27C H 0.0196 0.8315 0.1446 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3175(17) 0.9036(8) 0.3450(12) 0.044(4) Uani 1 1 d . U . . .
C29 C 0.4604(15) 0.8989(9) 0.3942(12) 0.055(5) Uani 1 1 d . U . . .
H29A H 0.5055 0.9377 0.3993 0.066 Uiso 1 1 calc R U . . .
H29B H 0.4611 0.8838 0.4449 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7480(17) 0.8048(8) 0.5043(11) 0.053(4) Uani 1 1 d . U . . .
H30A H 0.6604 0.8131 0.5144 0.063 Uiso 1 1 calc R U . . .
H30B H 0.7490 0.7631 0.4888 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8555(18) 0.8150(9) 0.5740(12) 0.063(5) Uani 1 1 d . U . . .
H31A H 0.8428 0.8542 0.5946 0.076 Uiso 1 1 calc R U . . .
H31B H 0.9426 0.8151 0.5610 0.076 Uiso 1 1 calc R U . . .
C32 C 0.858(3) 0.7660(12) 0.6373(13) 0.082(7) Uani 1 1 d . U . . .
C33 C 0.748(3) 0.7040(16) 0.7041(19) 0.157(14) Uiso 1 1 d . . . . .
H33A H 0.7175 0.6664 0.6799 0.188 Uiso 1 1 calc R U . . .
H33B H 0.6893 0.7163 0.7355 0.188 Uiso 1 1 calc R U . . .
H33C H 0.8392 0.6995 0.7356 0.188 Uiso 1 1 calc R U . . .
C34 C 0.9468(16) 0.8835(7) 0.3792(11) 0.046(5) Uani 1 1 d . U . . .
H34A H 0.9702 0.9135 0.4186 0.055 Uiso 1 1 calc R U . . .
H34B H 0.8818 0.8997 0.3357 0.055 Uiso 1 1 calc R U . . .
H34C H 1.0270 0.8714 0.3640 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0077(19) 0.5163(8) 0.0447(11) 0.046(4) Uani 1 1 d . U . . .
C36 C 1.1185(17) 0.4804(8) 0.0885(10) 0.042(4) Uani 1 1 d . U . . .
H36 H 1.1425 0.4801 0.1419 0.051 Uiso 1 1 calc R U . . .
C37 C 1.1843(17) 0.4477(7) 0.0472(10) 0.038(4) Uani 1 1 d . U . . .
H37 H 1.2594 0.4259 0.0740 0.045 Uiso 1 1 calc R U . . .
C38 C 1.1514(16) 0.4433(7) -0.0305(10) 0.035(4) Uani 1 1 d . U . . .
C39 C 1.0482(15) 0.4783(8) -0.0689(9) 0.034(4) Uani 1 1 d . U . . .
H39 H 1.0249 0.4780 -0.1222 0.041 Uiso 1 1 calc R U . . .
C40 C 0.9764(18) 0.5145(7) -0.0302(10) 0.043(4) Uani 1 1 d . U . . .
H40 H 0.9049 0.5378 -0.0580 0.052 Uiso 1 1 calc R U . . .
C41 C 1.2227(17) 0.4046(8) -0.0680(10) 0.039(4) Uani 1 1 d . U . . .
C42 C 1.2572(17) 0.3465(8) -0.0420(10) 0.041(4) Uani 1 1 d . U . . .
H42 H 1.2418 0.3328 0.0040 0.050 Uiso 1 1 calc R U . . .
C43 C 1.3160(17) 0.3091(7) -0.0878(11) 0.042(4) Uani 1 1 d . U . . .
H43 H 1.3344 0.2697 -0.0711 0.050 Uiso 1 1 calc R U . . .
C44 C 1.3192(17) 0.3799(7) -0.1766(10) 0.039(4) Uani 1 1 d . U . . .
H44 H 1.3392 0.3931 -0.2216 0.046 Uiso 1 1 calc R U . . .
C45 C 1.2577(17) 0.4188(7) -0.1334(10) 0.040(4) Uani 1 1 d . U . . .
H45 H 1.2394 0.4578 -0.1517 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6096(17) 0.5210(8) 0.2219(10) 0.041(4) Uani 1 1 d . U . . .
C47 C 0.5126(17) 0.5638(7) 0.2438(11) 0.041(4) Uani 1 1 d . U . . .
C48 C 0.5845(18) 0.5949(7) 0.3042(10) 0.041(4) Uani 1 1 d . U . . .
C49 C 0.7232(18) 0.5730(8) 0.3220(13) 0.056(5) Uani 1 1 d . U . . .
C50 C 0.8293(18) 0.5947(10) 0.3780(13) 0.060(5) Uani 1 1 d . U . . .
H50 H 0.8096 0.6267 0.4068 0.072 Uiso 1 1 calc R U . . .
C51 C 0.957(2) 0.5756(9) 0.3960(14) 0.069(6) Uani 1 1 d . U . . .
C52 C 1.068(2) 0.6004(10) 0.4555(15) 0.083(7) Uani 1 1 d . U . . .
C53 C 1.184(2) 0.5686(12) 0.4506(17) 0.097(8) Uani 1 1 d . U . . .
C54 C 1.141(2) 0.5259(10) 0.3933(14) 0.067(5) Uani 1 1 d . U . . .
C55 C 1.228(2) 0.4823(12) 0.3646(16) 0.077(6) Uani 1 1 d . U . . .
H55 H 1.3181 0.4802 0.3927 0.093 Uiso 1 1 calc R U . . .
C56 C 1.195(2) 0.4466(11) 0.3051(14) 0.069(5) Uani 1 1 d . U . . .
C57 C 1.280(2) 0.4083(11) 0.2830(14) 0.070(5) Uani 1 1 d . U . . .
C58 C 1.195(2) 0.3736(10) 0.2232(12) 0.059(4) Uani 1 1 d . U . . .
C59 C 1.065(2) 0.3964(8) 0.2183(14) 0.055(4) Uani 1 1 d . U . . .
C60 C 0.964(2) 0.3719(9) 0.1619(12) 0.054(4) Uani 1 1 d . U . . .
C61 C 0.836(2) 0.3880(8) 0.1352(13) 0.057(4) Uani 1 1 d . U . . .
C62 C 0.724(2) 0.3594(9) 0.0767(16) 0.083(6) Uani 1 1 d . U . . .
H62 H 0.7474 0.3473 0.0292 0.099 Uiso 1 1 calc R U . . .
C63 C 0.619(2) 0.4094(9) 0.0680(14) 0.072(5) Uani 1 1 d . U . . .
H63 H 0.5281 0.3922 0.0634 0.086 Uiso 1 1 calc R U . . .
C64 C 0.6591(17) 0.4433(7) 0.1364(12) 0.049(4) Uani 1 1 d . U . . .
C65 C 0.5769(18) 0.4832(8) 0.1616(10) 0.041(4) Uani 1 1 d . U . . .
H65 H 0.4867 0.4844 0.1333 0.050 Uiso 1 1 calc R U . . .
C66 C 0.3668(16) 0.5683(9) 0.2075(13) 0.068(6) Uani 1 1 d . U . . .
H66A H 0.3462 0.6082 0.1873 0.081 Uiso 1 1 calc R U . . .
H66B H 0.3162 0.5603 0.2449 0.081 Uiso 1 1 calc R U . . .
H66C H 0.3426 0.5396 0.1666 0.081 Uiso 1 1 calc R U . . .
C67 C 0.533(2) 0.6370(9) 0.3458(13) 0.061(6) Uani 1 1 d . U . . .
C68 C 0.4875(19) 0.6705(8) 0.3851(13) 0.058(5) Uani 1 1 d . U . . .
C69 C 1.047(2) 0.6544(9) 0.5074(14) 0.084(7) Uani 1 1 d . U . . .
H69A H 1.0877 0.6900 0.4925 0.101 Uiso 1 1 calc R U . . .
H69B H 1.0899 0.6453 0.5601 0.101 Uiso 1 1 calc R U . . .
H69C H 0.9520 0.6609 0.5016 0.101 Uiso 1 1 calc R U . . .
C70 C 1.322(2) 0.5724(12) 0.5029(16) 0.102(9) Uani 1 1 d . U . . .
H70A H 1.3885 0.5563 0.4776 0.122 Uiso 1 1 calc R U . . .
H70B H 1.3451 0.6141 0.5159 0.122 Uiso 1 1 calc R U . . .
C71 C 1.326(2) 0.5387(11) 0.5712(16) 0.110(10) Uani 1 1 d . U . . .
H71A H 1.2908 0.4990 0.5576 0.132 Uiso 1 1 calc R U . . .
H71B H 1.2710 0.5586 0.6002 0.132 Uiso 1 1 calc R U . . .
H71C H 1.4178 0.5360 0.6015 0.132 Uiso 1 1 calc R U . . .
C72 C 1.4263(19) 0.4020(9) 0.3144(12) 0.068(6) Uani 1 1 d . U . . .
H72A H 1.4724 0.4105 0.2751 0.082 Uiso 1 1 calc R U . . .
H72B H 1.4466 0.3616 0.3326 0.082 Uiso 1 1 calc R U . . .
H72C H 1.4562 0.4297 0.3561 0.082 Uiso 1 1 calc R U . . .
C73 C 0.668(3) 0.3034(9) 0.1244(14) 0.087(7) Uani 1 1 d . U . . .
H73A H 0.7428 0.2783 0.1511 0.105 Uiso 1 1 calc R U . . .
H73B H 0.6230 0.3198 0.1617 0.105 Uiso 1 1 calc R U . . .
C74 C 0.576(3) 0.2700(11) 0.0692(15) 0.115(10) Uani 1 1 d . U . . .
H74A H 0.6266 0.2499 0.0371 0.138 Uiso 1 1 calc R U . . .
H74B H 0.5136 0.2977 0.0367 0.138 Uiso 1 1 calc R U . . .
C75 C 0.493(4) 0.2222(11) 0.100(2) 0.105(8) Uani 1 1 d . U . . .
C76 C 0.318(3) 0.1638(12) 0.0799(17) 0.111(10) Uani 1 1 d . U . . .
H76A H 0.2786 0.1827 0.1174 0.133 Uiso 1 1 calc R U . . .
H76B H 0.3695 0.1293 0.1023 0.133 Uiso 1 1 calc R U . . .
H76C H 0.2462 0.1513 0.0369 0.133 Uiso 1 1 calc R U . . .
C77 C 0.622(2) 0.4441(10) -0.0046(13) 0.084(7) Uani 1 1 d . U . . .
H77A H 0.7129 0.4582 -0.0010 0.101 Uiso 1 1 calc R U . . .
H77B H 0.5614 0.4778 -0.0103 0.101 Uiso 1 1 calc R U . . .
H77C H 0.5944 0.4181 -0.0483 0.101 Uiso 1 1 calc R U . . .
C78 C 0.4387(18) 0.7076(8) 0.4329(13) 0.051(4) Uani 1 1 d . U . . .
C79 C 0.3277(18) 0.7441(8) 0.3977(13) 0.057(5) Uani 1 1 d . U . . .
H79 H 0.2899 0.7407 0.3451 0.069 Uiso 1 1 calc R U . . .
C80 C 0.2717(19) 0.7867(9) 0.4418(12) 0.055(5) Uani 1 1 d . U . . .
H80 H 0.2046 0.8139 0.4183 0.066 Uiso 1 1 calc R U . . .
C81 C 0.3199(18) 0.7854(8) 0.5174(13) 0.048(4) Uani 1 1 d . U . . .
C82 C 0.4254(17) 0.7470(7) 0.5512(11) 0.049(4) Uani 1 1 d . U . . .
H82 H 0.4595 0.7473 0.6042 0.059 Uiso 1 1 calc R U . . .
C83 C 0.4790(18) 0.7092(8) 0.5085(13) 0.053(5) Uani 1 1 d . U . . .
H83 H 0.5475 0.6831 0.5332 0.064 Uiso 1 1 calc R U . . .
C84 C 0.2662(16) 0.8308(8) 0.5652(12) 0.042(4) Uani 1 1 d . U . . .
C85 C 0.2287(17) 0.8885(8) 0.5418(12) 0.048(4) Uani 1 1 d . U . . .
H85 H 0.2363 0.9008 0.4936 0.058 Uiso 1 1 calc R U . . .
C86 C 0.1824(17) 0.9269(9) 0.5844(12) 0.050(5) Uani 1 1 d . U . . .
H86 H 0.1612 0.9659 0.5666 0.059 Uiso 1 1 calc R U . . .
C87 C 0.1925(15) 0.8538(9) 0.6730(11) 0.044(4) Uani 1 1 d . U . . .
H87 H 0.1735 0.8423 0.7189 0.053 Uiso 1 1 calc R U . . .
C88 C 0.2422(15) 0.8125(9) 0.6362(11) 0.042(4) Uani 1 1 d . U . . .
H88 H 0.2608 0.7737 0.6553 0.051 Uiso 1 1 calc R U . . .
C89 C 1.187(2) 0.3277(11) 0.1653(16) 0.080(6) Uani 1 1 d . U . . .
C90 C 1.037(2) 0.3248(9) 0.1237(15) 0.075(6) Uani 1 1 d . U . . .
H90A H 1.0015 0.2849 0.1282 0.090 Uiso 1 1 calc R U . . .
H90B H 1.0251 0.3340 0.0697 0.090 Uiso 1 1 calc R U . . .


_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 N1 1.997(14) . ?
Zn1 N3 2.023(14) . ?
Zn1 N2 2.049(14) . ?
Zn1 N5 2.146(13) 2_755 ?
Zn1 N4 2.187(13) . ?
Zn2 N8 2.016(15) . ?
Zn2 N6 2.037(14) . ?
Zn2 N7 2.095(18) . ?
Zn2 N10 2.136(17) 2_646 ?
Zn2 N9 2.164(17) . ?
O1 C28 1.29(2) . ?
O2 C32 1.27(3) . ?
O3 C32 1.26(3) . ?
O3 C33 1.49(3) . ?
O4 C89 1.22(2) . ?
O5 C75 1.50(4) . ?
O6 C75 1.20(3) . ?
O6 C76 1.33(3) . ?
N1 C4 1.38(2) . ?
N1 C1 1.42(2) . ?
N2 C6 1.40(2) . ?
N2 C9 1.41(2) . ?
N3 C14 1.35(2) . ?
N3 C11 1.42(2) . ?
N4 C19 1.31(2) . ?
N4 C16 1.39(2) . ?
N5 C43 1.35(2) . ?
N5 C44 1.35(2) . ?
N5 Zn1 2.146(13) 2_745 ?
N6 C46 1.36(2) . ?
N6 C49 1.38(2) . ?
N7 C54 1.37(2) . ?
N7 C51 1.38(3) . ?
N8 C59 1.32(3) . ?
N8 C56 1.40(3) . ?
N9 C64 1.37(2) . ?
N9 C61 1.41(2) . ?
N10 C86 1.32(2) . ?
N10 C87 1.38(2) . ?
N10 Zn2 2.136(17) 2_656 ?
C1 C20 1.37(2) . ?
C1 C2 1.47(2) . ?
C2 C3 1.34(2) . ?
C2 C21 1.51(2) . ?
C3 C22 1.42(2) . ?
C3 C4 1.46(2) . ?
C4 C5 1.38(2) . ?
C5 C6 1.36(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.49(3) . ?
C7 C8 1.31(3) . ?
C7 C24 1.47(2) . ?
C8 C9 1.51(3) . ?
C8 C25 1.54(3) . ?
C9 C10 1.30(3) . ?
C10 C11 1.43(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.49(3) . ?
C12 C13 1.42(3) . ?
C12 C27 1.58(2) . ?
C13 C28 1.38(3) . ?
C13 C14 1.46(2) . ?
C14 C15 1.41(3) . ?
C15 C16 1.42(2) . ?
C15 C29 1.46(3) . ?
C16 C17 1.59(3) . ?
C17 C18 1.52(2) . ?
C17 C30 1.55(2) . ?
C17 H17 1.0000 . ?
C18 C34 1.50(2) . ?
C18 C19 1.59(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.20(2) . ?
C23 C35 1.48(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.50(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.54(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.49(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.60(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.33(2) . ?
C35 C36 1.47(3) . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.38(2) . ?
C38 C41 1.43(2) . ?
C39 C40 1.41(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C45 1.38(2) . ?
C41 C42 1.42(2) . ?
C42 C43 1.43(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.44(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C65 1.38(2) . ?
C46 C47 1.52(2) . ?
C47 C48 1.37(2) . ?
C47 C66 1.50(2) . ?
C48 C67 1.41(2) . ?
C48 C49 1.48(2) . ?
C49 C50 1.39(3) . ?
C50 C51 1.35(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.49(3) . ?
C52 C53 1.42(3) . ?
C52 C69 1.60(3) . ?
C53 C54 1.42(3) . ?
C53 C70 1.52(3) . ?
C54 C55 1.52(3) . ?
C55 C56 1.33(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.37(3) . ?
C57 C58 1.46(3) . ?
C57 C72 1.49(3) . ?
C58 C59 1.43(3) . ?
C58 C89 1.48(3) . ?
C59 C60 1.40(3) . ?
C60 C61 1.34(3) . ?
C60 C90 1.58(3) . ?
C61 C62 1.52(3) . ?
C62 C63 1.56(3) . ?
C62 C73 1.73(3) . ?
C62 H62 1.0000 . ?
C63 C64 1.44(3) . ?
C63 C77 1.56(3) . ?
C63 H63 1.0000 . ?
C64 C65 1.40(2) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.22(3) . ?
C68 C78 1.40(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.46(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.42(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.58(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C83 1.35(3) . ?
C78 C79 1.43(3) . ?
C79 C80 1.47(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.36(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.42(2) . ?
C81 C84 1.54(3) . ?
C82 C83 1.37(2) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.40(2) . ?
C84 C88 1.45(3) . ?
C85 C86 1.34(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.33(2) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.55(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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 Zn1 N3 165.0(7) . . ?
N1 Zn1 N2 91.3(6) . . ?
N3 Zn1 N2 86.7(6) . . ?
N1 Zn1 N5 94.5(6) . 2_755 ?
N3 Zn1 N5 100.4(6) . 2_755 ?
N2 Zn1 N5 103.6(6) . 2_755 ?
N1 Zn1 N4 88.6(6) . . ?
N3 Zn1 N4 89.3(6) . . ?
N2 Zn1 N4 164.0(6) . . ?
N5 Zn1 N4 92.3(6) 2_755 . ?
N8 Zn2 N6 163.0(6) . . ?
N8 Zn2 N7 87.6(7) . . ?
N6 Zn2 N7 90.5(6) . . ?
N8 Zn2 N10 100.6(6) . 2_646 ?
N6 Zn2 N10 96.3(6) . 2_646 ?
N7 Zn2 N10 100.2(7) . 2_646 ?
N8 Zn2 N9 88.3(7) . . ?
N6 Zn2 N9 89.5(6) . . ?
N7 Zn2 N9 165.9(6) . . ?
N10 Zn2 N9 93.9(6) 2_646 . ?
C32 O3 C33 117(2) . . ?
C75 O6 C76 122(3) . . ?
C4 N1 C1 106.7(14) . . ?
C4 N1 Zn1 125.8(12) . . ?
C1 N1 Zn1 126.7(11) . . ?
C6 N2 C9 104.1(14) . . ?
C6 N2 Zn1 125.8(12) . . ?
C9 N2 Zn1 130.1(12) . . ?
C14 N3 C11 110.8(15) . . ?
C14 N3 Zn1 121.8(12) . . ?
C11 N3 Zn1 127.0(12) . . ?
C19 N4 C16 111.5(14) . . ?
C19 N4 Zn1 122.4(11) . . ?
C16 N4 Zn1 125.0(11) . . ?
C43 N5 C44 116.8(14) . . ?
C43 N5 Zn1 119.1(11) . 2_745 ?
C44 N5 Zn1 123.7(13) . 2_745 ?
C46 N6 C49 110.4(15) . . ?
C46 N6 Zn2 124.5(12) . . ?
C49 N6 Zn2 124.0(13) . . ?
C54 N7 C51 108.5(19) . . ?
C54 N7 Zn2 127.1(15) . . ?
C51 N7 Zn2 123.7(13) . . ?
C59 N8 C56 103.8(18) . . ?
C59 N8 Zn2 123.0(14) . . ?
C56 N8 Zn2 132.5(16) . . ?
C64 N9 C61 106.1(17) . . ?
C64 N9 Zn2 125.5(12) . . ?
C61 N9 Zn2 128.4(13) . . ?
C86 N10 C87 117.1(18) . . ?
C86 N10 Zn2 120.2(14) . 2_656 ?
C87 N10 Zn2 122.6(14) . 2_656 ?
C20 C1 N1 123.9(16) . . ?
C20 C1 C2 127.5(17) . . ?
N1 C1 C2 108.1(16) . . ?
C3 C2 C1 106.8(15) . . ?
C3 C2 C21 129.5(17) . . ?
C1 C2 C21 123.0(18) . . ?
C2 C3 C22 121.9(17) . . ?
C2 C3 C4 109.2(16) . . ?
C22 C3 C4 128.9(18) . . ?
C5 C4 N1 122.6(16) . . ?
C5 C4 C3 128.6(17) . . ?
N1 C4 C3 108.8(16) . . ?
C6 C5 C4 132.3(19) . . ?
C6 C5 H5 113.8 . . ?
C4 C5 H5 113.8 . . ?
C5 C6 N2 120.8(17) . . ?
C5 C6 C7 128.6(18) . . ?
N2 C6 C7 110.3(15) . . ?
C8 C7 C24 128.7(19) . . ?
C8 C7 C6 108.6(18) . . ?
C24 C7 C6 122.6(18) . . ?
C7 C8 C9 106.4(17) . . ?
C7 C8 C25 130(2) . . ?
C9 C8 C25 122.7(18) . . ?
C10 C9 N2 123.6(18) . . ?
C10 C9 C8 126.0(17) . . ?
N2 C9 C8 110.3(16) . . ?
C9 C10 C11 126.8(16) . . ?
C9 C10 H10 116.6 . . ?
C11 C10 H10 116.6 . . ?
N3 C11 C10 123.4(16) . . ?
N3 C11 C12 105.6(16) . . ?
C10 C11 C12 129.1(16) . . ?
C13 C12 C11 107.2(16) . . ?
C13 C12 C27 127.7(18) . . ?
C11 C12 C27 125.1(17) . . ?
C28 C13 C12 147.4(18) . . ?
C28 C13 C14 105.9(17) . . ?
C12 C13 C14 106.7(18) . . ?
N3 C14 C15 138.7(18) . . ?
N3 C14 C13 109.7(18) . . ?
C15 C14 C13 111.6(19) . . ?
C14 C15 C16 117.3(19) . . ?
C14 C15 C29 107.9(16) . . ?
C16 C15 C29 134.7(19) . . ?
N4 C16 C15 127.2(18) . . ?
N4 C16 C17 109.5(14) . . ?
C15 C16 C17 123.3(18) . . ?
C18 C17 C30 116.1(15) . . ?
C18 C17 C16 98.7(14) . . ?
C30 C17 C16 108.4(14) . . ?
C18 C17 H17 111.0 . . ?
C30 C17 H17 111.0 . . ?
C16 C17 H17 111.0 . . ?
C34 C18 C17 114.3(14) . . ?
C34 C18 C19 111.6(15) . . ?
C17 C18 C19 102.6(13) . . ?
C34 C18 H18 109.4 . . ?
C17 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
N4 C19 C20 126.7(16) . . ?
N4 C19 C18 109.4(14) . . ?
C20 C19 C18 123.9(15) . . ?
C1 C20 C19 127.8(17) . . ?
C1 C20 H20 116.1 . . ?
C19 C20 H20 116.1 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C3 174(2) . . ?
C22 C23 C35 173(2) . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C8 114(2) . . ?
C26 C25 H25A 108.8 . . ?
C8 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C8 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C13 130.4(18) . . ?
O1 C28 C29 119.3(17) . . ?
C13 C28 C29 110.3(16) . . ?
C15 C29 C28 104.0(16) . . ?
C15 C29 H29A 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C15 C29 H29B 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 C17 110.3(15) . . ?
C31 C30 H30A 109.6 . . ?
C17 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C17 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.9(16) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O3 C32 O2 119(2) . . ?
O3 C32 C31 116(2) . . ?
O2 C32 C31 125(2) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C34 H34A 109.5 . . ?
C18 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C18 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 120.1(16) . . ?
C40 C35 C23 124.1(18) . . ?
C36 C35 C23 115.6(17) . . ?
C37 C36 C35 115.4(16) . . ?
C37 C36 H36 122.3 . . ?
C35 C36 H36 122.3 . . ?
C36 C37 C38 125.8(16) . . ?
C36 C37 H37 117.1 . . ?
C38 C37 H37 117.1 . . ?
C39 C38 C37 116.5(15) . . ?
C39 C38 C41 122.4(16) . . ?
C37 C38 C41 121.1(16) . . ?
C38 C39 C40 121.1(15) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 120.9(16) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C45 C41 C42 114.3(16) . . ?
C45 C41 C38 124.0(17) . . ?
C42 C41 C38 121.7(18) . . ?
C41 C42 C43 117.4(18) . . ?
C41 C42 H42 121.3 . . ?
C43 C42 H42 121.3 . . ?
N5 C43 C42 126.7(16) . . ?
N5 C43 H43 116.7 . . ?
C42 C43 H43 116.7 . . ?
N5 C44 C45 118.7(17) . . ?
N5 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C41 C45 C44 126.1(16) . . ?
C41 C45 H45 117.0 . . ?
C44 C45 H45 117.0 . . ?
N6 C46 C65 128.1(15) . . ?
N6 C46 C47 107.5(16) . . ?
C65 C46 C47 124.3(16) . . ?
C48 C47 C66 127.7(16) . . ?
C48 C47 C46 106.3(15) . . ?
C66 C47 C46 125.9(17) . . ?
C47 C48 C67 126.0(17) . . ?
C47 C48 C49 108.1(16) . . ?
C67 C48 C49 125.7(19) . . ?
N6 C49 C50 125.9(17) . . ?
N6 C49 C48 107.8(17) . . ?
C50 C49 C48 126.2(18) . . ?
C51 C50 C49 128(2) . . ?
C51 C50 H50 116.2 . . ?
C49 C50 H50 116.2 . . ?
C50 C51 N7 126(2) . . ?
C50 C51 C52 126(2) . . ?
N7 C51 C52 107.7(19) . . ?
C53 C52 C51 106(2) . . ?
C53 C52 C69 132(2) . . ?
C51 C52 C69 122(2) . . ?
C54 C53 C52 106(2) . . ?
C54 C53 C70 125(3) . . ?
C52 C53 C70 128(3) . . ?
N7 C54 C53 111(2) . . ?
N7 C54 C55 122(2) . . ?
C53 C54 C55 127(2) . . ?
C56 C55 C54 129(2) . . ?
C56 C55 H55 115.7 . . ?
C54 C55 H55 115.7 . . ?
C55 C56 C57 125(2) . . ?
C55 C56 N8 121(2) . . ?
C57 C56 N8 114(2) . . ?
C56 C57 C58 104.7(19) . . ?
C56 C57 C72 128(2) . . ?
C58 C57 C72 127(2) . . ?
C59 C58 C57 104(2) . . ?
C59 C58 C89 109(2) . . ?
C57 C58 C89 147(2) . . ?
N8 C59 C60 130.3(19) . . ?
N8 C59 C58 114(2) . . ?
C60 C59 C58 115(2) . . ?
C61 C60 C59 131(2) . . ?
C61 C60 C90 124(2) . . ?
C59 C60 C90 103.9(18) . . ?
C60 C61 N9 116(2) . . ?
C60 C61 C62 131(2) . . ?
N9 C61 C62 111.8(17) . . ?
C61 C62 C63 98.9(17) . . ?
C61 C62 C73 104(2) . . ?
C63 C62 C73 105.7(18) . . ?
C61 C62 H62 115.3 . . ?
C63 C62 H62 115.3 . . ?
C73 C62 H62 115.3 . . ?
C64 C63 C62 104.8(19) . . ?
C64 C63 C77 114.4(17) . . ?
C62 C63 C77 106.8(19) . . ?
C64 C63 H63 110.2 . . ?
C62 C63 H63 110.2 . . ?
C77 C63 H63 110.2 . . ?
N9 C64 C65 122.5(18) . . ?
N9 C64 C63 113.2(16) . . ?
C65 C64 C63 124.3(18) . . ?
C46 C65 C64 128.4(17) . . ?
C46 C65 H65 115.8 . . ?
C64 C65 H65 115.8 . . ?
C47 C66 H66A 109.5 . . ?
C47 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C47 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C48 176(2) . . ?
C67 C68 C78 177(3) . . ?
C52 C69 H69A 109.5 . . ?
C52 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C52 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C53 109(2) . . ?
C71 C70 H70A 109.8 . . ?
C53 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
C53 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C57 C72 H72A 109.5 . . ?
C57 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C57 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C62 106(2) . . ?
C74 C73 H73A 110.5 . . ?
C62 C73 H73A 110.5 . . ?
C74 C73 H73B 110.5 . . ?
C62 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
C73 C74 C75 116(2) . . ?
C73 C74 H74A 108.2 . . ?
C75 C74 H74A 108.2 . . ?
C73 C74 H74B 108.2 . . ?
C75 C74 H74B 108.2 . . ?
H74A C74 H74B 107.4 . . ?
O6 C75 O5 126(3) . . ?
O6 C75 C74 118(3) . . ?
O5 C75 C74 116(3) . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O6 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C63 C77 H77A 109.5 . . ?
C63 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C63 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C83 C78 C68 127(2) . . ?
C83 C78 C79 117.2(18) . . ?
C68 C78 C79 116(2) . . ?
C78 C79 C80 121(2) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 117.1(19) . . ?
C81 C80 H80 121.4 . . ?
C79 C80 H80 121.4 . . ?
C80 C81 C82 120.6(19) . . ?
C80 C81 C84 118.4(18) . . ?
C82 C81 C84 120.7(19) . . ?
C83 C82 C81 120.9(19) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C78 C83 C82 122.8(19) . . ?
C78 C83 H83 118.6 . . ?
C82 C83 H83 118.6 . . ?
C85 C84 C88 116.6(19) . . ?
C85 C84 C81 124.1(19) . . ?
C88 C84 C81 119.2(17) . . ?
C86 C85 C84 123(2) . . ?
C86 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
N10 C86 C85 121(2) . . ?
N10 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C88 C87 N10 127(2) . . ?
C88 C87 H87 116.7 . . ?
N10 C87 H87 116.7 . . ?
C87 C88 C84 115.5(18) . . ?
C87 C88 H88 122.3 . . ?
C84 C88 H88 122.3 . . ?
O4 C89 C58 127(3) . . ?
O4 C89 C90 128(3) . . ?
C58 C89 C90 104.9(18) . . ?
C89 C90 C60 107(2) . . ?
C89 C90 H90A 110.4 . . ?
C60 C90 H90A 110.4 . . ?
C89 C90 H90B 110.4 . . ?
C60 C90 H90B 110.4 . . ?
H90A C90 H90B 108.6 . . ?

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
C4 N1 C1 C20 179.2(18) . . . . ?
Zn1 N1 C1 C20 9(3) . . . . ?
C4 N1 C1 C2 6(2) . . . . ?
Zn1 N1 C1 C2 -164.4(13) . . . . ?
C20 C1 C2 C3 -179(2) . . . . ?
N1 C1 C2 C3 -6(2) . . . . ?
C20 C1 C2 C21 10(3) . . . . ?
N1 C1 C2 C21 -177.2(18) . . . . ?
C1 C2 C3 C22 -176.1(17) . . . . ?
C21 C2 C3 C22 -5(3) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C21 C2 C3 C4 174(2) . . . . ?
C1 N1 C4 C5 176.6(16) . . . . ?
Zn1 N1 C4 C5 -13(2) . . . . ?
C1 N1 C4 C3 -3.9(19) . . . . ?
Zn1 N1 C4 C3 166.6(11) . . . . ?
C2 C3 C4 C5 179.8(18) . . . . ?
C22 C3 C4 C5 -1(3) . . . . ?
C2 C3 C4 N1 0(2) . . . . ?
C22 C3 C4 N1 179.7(17) . . . . ?
N1 C4 C5 C6 9(3) . . . . ?
C3 C4 C5 C6 -170(2) . . . . ?
C4 C5 C6 N2 -6(3) . . . . ?
C4 C5 C6 C7 -179.9(19) . . . . ?
C9 N2 C6 C5 -173.0(17) . . . . ?
Zn1 N2 C6 C5 8(2) . . . . ?
C9 N2 C6 C7 2(2) . . . . ?
Zn1 N2 C6 C7 -177.7(12) . . . . ?
C5 C6 C7 C8 176(2) . . . . ?
N2 C6 C7 C8 2(2) . . . . ?
C5 C6 C7 C24 0(3) . . . . ?
N2 C6 C7 C24 -173.7(16) . . . . ?
C24 C7 C8 C9 170.9(19) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C24 C7 C8 C25 2(4) . . . . ?
C6 C7 C8 C25 -173(2) . . . . ?
C6 N2 C9 C10 179.1(19) . . . . ?
Zn1 N2 C9 C10 -2(3) . . . . ?
C6 N2 C9 C8 -4(2) . . . . ?
Zn1 N2 C9 C8 174.9(13) . . . . ?
C7 C8 C9 C10 -178(2) . . . . ?
C25 C8 C9 C10 -8(3) . . . . ?
C7 C8 C9 N2 6(2) . . . . ?
C25 C8 C9 N2 175.3(19) . . . . ?
N2 C9 C10 C11 2(3) . . . . ?
C8 C9 C10 C11 -174.5(18) . . . . ?
C14 N3 C11 C10 -167.6(17) . . . . ?
Zn1 N3 C11 C10 20(2) . . . . ?
C14 N3 C11 C12 -2(2) . . . . ?
Zn1 N3 C11 C12 -174.3(13) . . . . ?
C9 C10 C11 N3 -11(3) . . . . ?
C9 C10 C11 C12 -173(2) . . . . ?
N3 C11 C12 C13 2(2) . . . . ?
C10 C11 C12 C13 166.3(19) . . . . ?
N3 C11 C12 C27 -177.3(18) . . . . ?
C10 C11 C12 C27 -13(3) . . . . ?
C11 C12 C13 C28 177(3) . . . . ?
C27 C12 C13 C28 -4(5) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C27 C12 C13 C14 178(2) . . . . ?
C11 N3 C14 C15 180(2) . . . . ?
Zn1 N3 C14 C15 -7(4) . . . . ?
C11 N3 C14 C13 1(2) . . . . ?
Zn1 N3 C14 C13 174.2(13) . . . . ?
C28 C13 C14 N3 -178.8(17) . . . . ?
C12 C13 C14 N3 0(3) . . . . ?
C28 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C15 -179.2(19) . . . . ?
N3 C14 C15 C16 -1(4) . . . . ?
C13 C14 C15 C16 177.4(18) . . . . ?
N3 C14 C15 C29 -178(3) . . . . ?
C13 C14 C15 C29 1(3) . . . . ?
C19 N4 C16 C15 169.7(19) . . . . ?
Zn1 N4 C16 C15 1(3) . . . . ?
C19 N4 C16 C17 -12(2) . . . . ?
Zn1 N4 C16 C17 179.4(10) . . . . ?
C14 C15 C16 N4 4(3) . . . . ?
C29 C15 C16 N4 180(2) . . . . ?
C14 C15 C16 C17 -173.5(17) . . . . ?
C29 C15 C16 C17 2(3) . . . . ?
N4 C16 C17 C18 25.5(18) . . . . ?
C15 C16 C17 C18 -156.4(18) . . . . ?
N4 C16 C17 C30 -95.8(17) . . . . ?
C15 C16 C17 C30 82(2) . . . . ?
C30 C17 C18 C34 -150.1(16) . . . . ?
C16 C17 C18 C34 94.5(17) . . . . ?
C30 C17 C18 C19 88.8(17) . . . . ?
C16 C17 C18 C19 -26.6(16) . . . . ?
C16 N4 C19 C20 172.1(18) . . . . ?
Zn1 N4 C19 C20 -19(3) . . . . ?
C16 N4 C19 C18 -7(2) . . . . ?
Zn1 N4 C19 C18 162.1(11) . . . . ?
C34 C18 C19 N4 -99.7(17) . . . . ?
C17 C18 C19 N4 23.1(19) . . . . ?
C34 C18 C19 C20 81(2) . . . . ?
C17 C18 C19 C20 -155.7(17) . . . . ?
N1 C1 C20 C19 2(3) . . . . ?
C2 C1 C20 C19 173.6(18) . . . . ?
N4 C19 C20 C1 5(3) . . . . ?
C18 C19 C20 C1 -176.4(18) . . . . ?
C7 C8 C25 C26 -60(4) . . . . ?
C9 C8 C25 C26 133(2) . . . . ?
C12 C13 C28 O1 0(5) . . . . ?
C14 C13 C28 O1 177.1(19) . . . . ?
C12 C13 C28 C29 178(3) . . . . ?
C14 C13 C28 C29 -4(2) . . . . ?
C14 C15 C29 C28 -3(2) . . . . ?
C16 C15 C29 C28 -179(2) . . . . ?
O1 C28 C29 C15 -176.3(17) . . . . ?
C13 C28 C29 C15 5(2) . . . . ?
C18 C17 C30 C31 69(2) . . . . ?
C16 C17 C30 C31 179.1(15) . . . . ?
C17 C30 C31 C32 -168.4(17) . . . . ?
C33 O3 C32 O2 -7(4) . . . . ?
C33 O3 C32 C31 180(2) . . . . ?
C30 C31 C32 O3 -41(3) . . . . ?
C30 C31 C32 O2 147(2) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C23 C35 C36 C37 -175.0(15) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C36 C37 C38 C39 4(3) . . . . ?
C36 C37 C38 C41 -176.1(17) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
C41 C38 C39 C40 177.7(17) . . . . ?
C36 C35 C40 C39 0(3) . . . . ?
C23 C35 C40 C39 175.9(17) . . . . ?
C38 C39 C40 C35 1(3) . . . . ?
C39 C38 C41 C45 40(3) . . . . ?
C37 C38 C41 C45 -139.9(18) . . . . ?
C39 C38 C41 C42 -137.0(18) . . . . ?
C37 C38 C41 C42 43(3) . . . . ?
C45 C41 C42 C43 -3(2) . . . . ?
C38 C41 C42 C43 173.6(15) . . . . ?
C44 N5 C43 C42 -2(3) . . . . ?
Zn1 N5 C43 C42 -174.9(13) 2_745 . . . ?
C41 C42 C43 N5 3(3) . . . . ?
C43 N5 C44 C45 0(2) . . . . ?
Zn1 N5 C44 C45 173.2(11) 2_745 . . . ?
C42 C41 C45 C44 2(3) . . . . ?
C38 C41 C45 C44 -174.5(15) . . . . ?
N5 C44 C45 C41 -1(3) . . . . ?
C49 N6 C46 C65 178.2(18) . . . . ?
Zn2 N6 C46 C65 -14(3) . . . . ?
C49 N6 C46 C47 1.2(19) . . . . ?
Zn2 N6 C46 C47 169.5(11) . . . . ?
N6 C46 C47 C48 -0.3(19) . . . . ?
C65 C46 C47 C48 -177.4(17) . . . . ?
N6 C46 C47 C66 -178.1(17) . . . . ?
C65 C46 C47 C66 5(3) . . . . ?
C66 C47 C48 C67 2(3) . . . . ?
C46 C47 C48 C67 -175.9(17) . . . . ?
C66 C47 C48 C49 177.1(18) . . . . ?
C46 C47 C48 C49 -0.7(19) . . . . ?
C46 N6 C49 C50 -177.6(19) . . . . ?
Zn2 N6 C49 C50 14(3) . . . . ?
C46 N6 C49 C48 -2(2) . . . . ?
Zn2 N6 C49 C48 -170.0(10) . . . . ?
C47 C48 C49 N6 1(2) . . . . ?
C67 C48 C49 N6 176.7(17) . . . . ?
C47 C48 C49 C50 177.4(19) . . . . ?
C67 C48 C49 C50 -7(3) . . . . ?
N6 C49 C50 C51 -5(4) . . . . ?
C48 C49 C50 C51 180(2) . . . . ?
C49 C50 C51 N7 3(4) . . . . ?
C49 C50 C51 C52 179(2) . . . . ?
C54 N7 C51 C50 179(2) . . . . ?
Zn2 N7 C51 C50 -10(3) . . . . ?
C54 N7 C51 C52 2(2) . . . . ?
Zn2 N7 C51 C52 173.5(14) . . . . ?
C50 C51 C52 C53 -177(3) . . . . ?
N7 C51 C52 C53 0(3) . . . . ?
C50 C51 C52 C69 1(4) . . . . ?
N7 C51 C52 C69 178(2) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C69 C52 C53 C54 -179(2) . . . . ?
C51 C52 C53 C70 -174(3) . . . . ?
C69 C52 C53 C70 9(5) . . . . ?
C51 N7 C54 C53 -4(3) . . . . ?
Zn2 N7 C54 C53 -174.6(17) . . . . ?
C51 N7 C54 C55 -178(2) . . . . ?
Zn2 N7 C54 C55 11(3) . . . . ?
C52 C53 C54 N7 4(3) . . . . ?
C70 C53 C54 N7 176(2) . . . . ?
C52 C53 C54 C55 178(2) . . . . ?
C70 C53 C54 C55 -10(4) . . . . ?
N7 C54 C55 C56 2(4) . . . . ?
C53 C54 C55 C56 -171(3) . . . . ?
C54 C55 C56 C57 -180(2) . . . . ?
C54 C55 C56 N8 -8(4) . . . . ?
C59 N8 C56 C55 -171(2) . . . . ?
Zn2 N8 C56 C55 -1(3) . . . . ?
C59 N8 C56 C57 2(2) . . . . ?
Zn2 N8 C56 C57 172.0(14) . . . . ?
C55 C56 C57 C58 172(2) . . . . ?
N8 C56 C57 C58 0(2) . . . . ?
C55 C56 C57 C72 -6(4) . . . . ?
N8 C56 C57 C72 -178.7(19) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C72 C57 C58 C59 177.5(19) . . . . ?
C56 C57 C58 C89 176(3) . . . . ?
C72 C57 C58 C89 -6(5) . . . . ?
C56 N8 C59 C60 -177(2) . . . . ?
Zn2 N8 C59 C60 12(3) . . . . ?
C56 N8 C59 C58 -2(2) . . . . ?
Zn2 N8 C59 C58 -173.7(12) . . . . ?
C57 C58 C59 N8 2(2) . . . . ?
C89 C58 C59 N8 -176.2(17) . . . . ?
C57 C58 C59 C60 177.4(16) . . . . ?
C89 C58 C59 C60 -1(2) . . . . ?
N8 C59 C60 C61 5(4) . . . . ?
C58 C59 C60 C61 -170(2) . . . . ?
N8 C59 C60 C90 175(2) . . . . ?
C58 C59 C60 C90 1(2) . . . . ?
C59 C60 C61 N9 -9(3) . . . . ?
C90 C60 C61 N9 -177.7(16) . . . . ?
C59 C60 C61 C62 -176(2) . . . . ?
C90 C60 C61 C62 15(3) . . . . ?
C64 N9 C61 C60 177.3(17) . . . . ?
Zn2 N9 C61 C60 -3(3) . . . . ?
C64 N9 C61 C62 -13(2) . . . . ?
Zn2 N9 C61 C62 166.8(14) . . . . ?
C60 C61 C62 C63 -171(2) . . . . ?
N9 C61 C62 C63 21(2) . . . . ?
C60 C61 C62 C73 81(3) . . . . ?
N9 C61 C62 C73 -87.6(19) . . . . ?
C61 C62 C63 C64 -21(2) . . . . ?
C73 C62 C63 C64 87(2) . . . . ?
C61 C62 C63 C77 100(2) . . . . ?
C73 C62 C63 C77 -151.8(17) . . . . ?
C61 N9 C64 C65 176.8(17) . . . . ?
Zn2 N9 C64 C65 -3(3) . . . . ?
C61 N9 C64 C63 -3(2) . . . . ?
Zn2 N9 C64 C63 177.5(14) . . . . ?
C62 C63 C64 N9 17(2) . . . . ?
C77 C63 C64 N9 -100(2) . . . . ?
C62 C63 C64 C65 -163.3(18) . . . . ?
C77 C63 C64 C65 80(3) . . . . ?
N6 C46 C65 C64 2(3) . . . . ?
C47 C46 C65 C64 178.8(17) . . . . ?
N9 C64 C65 C46 6(3) . . . . ?
C63 C64 C65 C46 -174(2) . . . . ?
C54 C53 C70 C71 -92(3) . . . . ?
C52 C53 C70 C71 78(4) . . . . ?
C61 C62 C73 C74 -172(2) . . . . ?
C63 C62 C73 C74 85(3) . . . . ?
C62 C73 C74 C75 -170(2) . . . . ?
C76 O6 C75 O5 6(4) . . . . ?
C76 O6 C75 C74 -176(2) . . . . ?
C73 C74 C75 O6 165(3) . . . . ?
C73 C74 C75 O5 -17(4) . . . . ?
C83 C78 C79 C80 7(3) . . . . ?
C68 C78 C79 C80 -177.4(16) . . . . ?
C78 C79 C80 C81 -7(3) . . . . ?
C79 C80 C81 C82 4(3) . . . . ?
C79 C80 C81 C84 178.2(15) . . . . ?
C80 C81 C82 C83 -2(3) . . . . ?
C84 C81 C82 C83 -175.8(16) . . . . ?
C68 C78 C83 C82 -179.8(17) . . . . ?
C79 C78 C83 C82 -5(3) . . . . ?
C81 C82 C83 C78 2(3) . . . . ?
C80 C81 C84 C85 -34(3) . . . . ?
C82 C81 C84 C85 140.4(19) . . . . ?
C80 C81 C84 C88 140.9(18) . . . . ?
C82 C81 C84 C88 -45(2) . . . . ?
C88 C84 C85 C86 5(3) . . . . ?
C81 C84 C85 C86 180.0(16) . . . . ?
C87 N10 C86 C85 -3(3) . . . . ?
Zn2 N10 C86 C85 174.4(13) 2_656 . . . ?
C84 C85 C86 N10 -2(3) . . . . ?
C86 N10 C87 C88 5(3) . . . . ?
Zn2 N10 C87 C88 -172.2(13) 2_656 . . . ?
N10 C87 C88 C84 -2(3) . . . . ?
C85 C84 C88 C87 -3(2) . . . . ?
C81 C84 C88 C87 -178.2(15) . . . . ?
C59 C58 C89 O4 174(2) . . . . ?
C57 C58 C89 O4 -2(5) . . . . ?
C59 C58 C89 C90 0(2) . . . . ?
C57 C58 C89 C90 -176(3) . . . . ?
O4 C89 C90 C60 -174(2) . . . . ?
C58 C89 C90 C60 0(2) . . . . ?
C61 C60 C90 C89 170.9(19) . . . . ?
C59 C60 C90 C89 -1(2) . . . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 995012'
