# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dmw
_database_code_depnum_ccdc_archive 'CCDC 1061975'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H50 N6 O Zn, 0.5(C H4 O)'
_chemical_formula_sum            'C45.50 H52.50 N6 O1.50 Zn'
_chemical_formula_weight         772.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3062 1.3615 '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                   8.3889(4)
_cell_length_b                   21.3112(10)
_cell_length_c                   11.1950(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.127(3)
_cell_angle_gamma                90
_cell_volume                     1998.43(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6993
_cell_measurement_theta_min      5.065
_cell_measurement_theta_max      52.985

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             819
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_measurement_device_type  
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            26343
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.766
_diffrn_reflns_theta_max         26.572
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8316
_reflns_number_gt                6057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.981

_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 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1090P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8316
_refine_ls_number_parameters     525
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.0131(3) 0.00410(9) 0.2794(2) 0.0264(4) Uani 0.705(7) 1 d . U P A 1
C45 C -0.1268(12) -0.0272(4) 0.5325(8) 0.036(2) Uani 0.705(7) 1 d . . P A 1
H45A H -0.2241 -0.0473 0.4987 0.054 Uiso 0.705(7) 1 calc R U P A 1
H45B H -0.1459 -0.0109 0.6123 0.054 Uiso 0.705(7) 1 calc R U P A 1
H45C H -0.0400 -0.0580 0.5385 0.054 Uiso 0.705(7) 1 calc R U P A 1
O1 O -0.0838(7) 0.0231(3) 0.4571(5) 0.0275(15) Uani 0.705(7) 1 d D . P A 1
H1A H -0.0401 0.0532 0.4907 0.041 Uiso 0.705(7) 1 d DR U P A 1
Zn1' Zn 0.0025(6) 0.0011(3) 0.2336(7) 0.0307(11) Uani 0.295(7) 1 d . U P A 2
O1' O 0.080(2) -0.0204(7) 0.0488(16) 0.047(5) Uani 0.295(7) 1 d . . P A 2
C45' C 0.1224(12) 0.0244(5) -0.0402(9) 0.054(3) Uani 0.295(7) 1 d . . P A 2
C45A C 0.1224(12) 0.0244(5) -0.0402(9) 0.054(3) Uani 0.5 1 d . . P B 1
O1A O 0.0587(13) -0.0004(5) -0.1584(6) 0.057(3) Uani 0.5 1 d . . P B 1
N1 N -0.1361(6) 0.0728(2) 0.1770(5) 0.0291(11) Uani 1 1 d . . . . .
N2 N 0.1777(6) 0.0658(2) 0.2828(4) 0.0300(12) Uani 1 1 d . . . . .
N3 N 0.1283(6) -0.0708(2) 0.3336(4) 0.0279(11) Uani 1 1 d . . . . .
N4 N -0.1873(6) -0.0627(2) 0.2287(4) 0.0286(11) Uani 1 1 d . . . . .
N5 N -0.1357(9) -0.4231(3) 0.3765(7) 0.0625(19) Uani 1 1 d D . . . .
H5A H -0.1054 -0.4503 0.3193 0.075 Uiso 1 1 d DR U . . .
H5B H -0.2176 -0.4355 0.4211 0.075 Uiso 1 1 d DR U . . .
N6 N 0.1423(11) 0.4215(3) 0.0964(10) 0.098(3) Uani 1 1 d D . . . .
H6A H 0.1647 0.4334 0.0210 0.118 Uiso 1 1 d DR U . . .
H6B H 0.1253 0.4598 0.1295 0.118 Uiso 1 1 d DR U . . .
C1 C -0.2875(8) 0.0653(3) 0.1255(5) 0.0311(14) Uani 1 1 d . . . . .
C2 C -0.3439(7) 0.1240(3) 0.0733(5) 0.0311(13) Uani 1 1 d . . . . .
C3 C -0.2290(8) 0.1668(3) 0.0939(5) 0.0305(13) Uani 1 1 d . . . . .
C4 C -0.0938(7) 0.1347(3) 0.1599(5) 0.0265(12) Uani 1 1 d . . . . .
C5 C 0.0533(8) 0.1611(3) 0.1966(5) 0.0284(13) Uani 1 1 d . . . . .
C6 C 0.1837(7) 0.1282(3) 0.2516(5) 0.0284(13) Uani 1 1 d . . . . .
C7 C 0.3415(7) 0.1537(3) 0.2886(5) 0.0295(13) Uani 1 1 d . . . . .
C8 C 0.4270(7) 0.1054(3) 0.3426(5) 0.0288(13) Uani 1 1 d . . . . .
C9 C 0.3256(8) 0.0510(3) 0.3381(6) 0.0306(14) Uani 1 1 d . . . . .
C10 C 0.3672(7) -0.0072(3) 0.3858(5) 0.0323(15) Uani 1 1 d . . . . .
H10 H 0.4705 -0.0097 0.4247 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2785(7) -0.0626(3) 0.3846(6) 0.0293(13) Uani 1 1 d . . . . .
C12 C 0.3379(7) -0.1207(3) 0.4368(5) 0.0300(13) Uani 1 1 d . . . . .
C13 C 0.2224(7) -0.1648(3) 0.4142(5) 0.0306(13) Uani 1 1 d . . . . .
C14 C 0.0895(8) -0.1324(3) 0.3488(5) 0.0319(13) Uani 1 1 d . . . . .
C15 C -0.0597(7) -0.1589(3) 0.3104(5) 0.0295(13) Uani 1 1 d . . . . .
C16 C -0.1908(7) -0.1253(3) 0.2570(5) 0.0294(13) Uani 1 1 d . . . . .
C17 C -0.3480(8) -0.1515(3) 0.2175(5) 0.0314(13) Uani 1 1 d . . . . .
C18 C -0.4334(7) -0.1026(3) 0.1671(5) 0.0306(13) Uani 1 1 d . . . . .
C19 C -0.3317(8) -0.0484(3) 0.1746(5) 0.0284(13) Uani 1 1 d . . . . .
C20 C -0.3760(7) 0.0106(4) 0.1267(5) 0.0298(13) Uani 1 1 d . . . . .
H20 H -0.4808 0.0132 0.0903 0.036 Uiso 1 1 calc R U . . .
C21 C -0.5011(8) 0.1311(3) 0.0015(6) 0.0334(14) Uani 1 1 d . . . . .
H21A H -0.5366 0.1753 0.0057 0.040 Uiso 1 1 calc R U . . .
H21B H -0.5826 0.1047 0.0379 0.040 Uiso 1 1 calc R U . . .
C22 C -0.4904(10) 0.1127(4) -0.1285(6) 0.0498(19) Uani 1 1 d . . . . .
H22A H -0.4048 0.1366 -0.1636 0.075 Uiso 1 1 calc R U . . .
H22B H -0.5921 0.1218 -0.1723 0.075 Uiso 1 1 calc R U . . .
H22C H -0.4673 0.0677 -0.1338 0.075 Uiso 1 1 calc R U . . .
C23 C -0.2464(8) 0.2347(3) 0.0577(6) 0.0403(16) Uani 1 1 d . . . . .
H23A H -0.1567 0.2468 0.0100 0.060 Uiso 1 1 calc R U . . .
H23B H -0.2470 0.2610 0.1294 0.060 Uiso 1 1 calc R U . . .
H23C H -0.3468 0.2404 0.0100 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4067(8) 0.2192(3) 0.2782(6) 0.0364(14) Uani 1 1 d . . . . .
H24A H 0.5185 0.2200 0.3084 0.055 Uiso 1 1 calc R U . . .
H24B H 0.3443 0.2481 0.3254 0.055 Uiso 1 1 calc R U . . .
H24C H 0.3996 0.2322 0.1942 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5923(8) 0.1060(3) 0.4022(5) 0.0346(14) Uani 1 1 d . . . . .
H25A H 0.6536 0.1412 0.3697 0.042 Uiso 1 1 calc R U . . .
H25B H 0.6474 0.0665 0.3830 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5905(9) 0.1129(3) 0.5391(5) 0.0393(16) Uani 1 1 d . . . . .
H26A H 0.5305 0.1506 0.5587 0.059 Uiso 1 1 calc R U . . .
H26B H 0.7003 0.1164 0.5731 0.059 Uiso 1 1 calc R U . . .
H26C H 0.5396 0.0759 0.5727 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4947(9) -0.1288(3) 0.5058(6) 0.0392(15) Uani 1 1 d . . . . .
H27A H 0.5767 -0.1031 0.4685 0.047 Uiso 1 1 calc R U . . .
H27B H 0.5280 -0.1733 0.5016 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4858(10) -0.1096(4) 0.6381(6) 0.0510(19) Uani 1 1 d . . . . .
H28A H 0.4612 -0.0647 0.6429 0.076 Uiso 1 1 calc R U . . .
H28B H 0.5887 -0.1180 0.6809 0.076 Uiso 1 1 calc R U . . .
H28C H 0.4019 -0.1338 0.6746 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2392(8) -0.2327(3) 0.4513(6) 0.0389(15) Uani 1 1 d . . . . .
H29A H 0.3385 -0.2382 0.5004 0.058 Uiso 1 1 calc R U . . .
H29B H 0.2418 -0.2592 0.3798 0.058 Uiso 1 1 calc R U . . .
H29C H 0.1483 -0.2448 0.4976 0.058 Uiso 1 1 calc R U . . .
C30 C -0.4122(8) -0.2172(3) 0.2252(6) 0.0364(14) Uani 1 1 d . . . . .
H30A H -0.4378 -0.2262 0.3078 0.055 Uiso 1 1 calc R U . . .
H30B H -0.3317 -0.2471 0.2001 0.055 Uiso 1 1 calc R U . . .
H30C H -0.5090 -0.2212 0.1726 0.055 Uiso 1 1 calc R U . . .
C31 C -0.5983(8) -0.1041(3) 0.1070(5) 0.0347(14) Uani 1 1 d . . . . .
H31A H -0.6557 -0.0652 0.1271 0.042 Uiso 1 1 calc R U . . .
H31B H -0.6578 -0.1401 0.1384 0.042 Uiso 1 1 calc R U . . .
C32 C -0.5959(9) -0.1099(3) -0.0290(6) 0.0385(15) Uani 1 1 d . . . . .
H32A H -0.5425 -0.0731 -0.0612 0.058 Uiso 1 1 calc R U . . .
H32B H -0.7056 -0.1122 -0.0635 0.058 Uiso 1 1 calc R U . . .
H32C H -0.5379 -0.1480 -0.0495 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0785(7) 0.2294(3) 0.1707(5) 0.0292(13) Uani 1 1 d . . . . .
C34 C 0.0333(10) 0.2744(4) 0.2510(6) 0.0406(17) Uani 1 1 d . . . . .
H34 H -0.0119 0.2625 0.3236 0.049 Uiso 1 1 calc R U . . .
C35 C 0.0549(10) 0.3379(4) 0.2239(7) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.0237 0.3690 0.2787 0.064 Uiso 1 1 calc R U . . .
C36 C 0.1198(9) 0.3560(4) 0.1204(8) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.1617(9) 0.3114(3) 0.0415(6) 0.0445(17) Uani 1 1 d . . . . .
H37 H 0.2054 0.3234 -0.0316 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1414(8) 0.2493(3) 0.0668(5) 0.0342(14) Uani 1 1 d . . . . .
H38 H 0.1719 0.2189 0.0104 0.041 Uiso 1 1 calc R U . . .
C39 C -0.0777(7) -0.2277(3) 0.3274(5) 0.0296(13) Uani 1 1 d . . . . .
C40 C -0.1519(9) -0.2522(3) 0.4275(6) 0.0392(15) Uani 1 1 d . . . . .
H40 H -0.1904 -0.2243 0.4854 0.047 Uiso 1 1 calc R U . . .
C41 C -0.1695(9) -0.3163(4) 0.4429(6) 0.0435(17) Uani 1 1 d . . . . .
H41 H -0.2177 -0.3318 0.5118 0.052 Uiso 1 1 calc R U . . .
C42 C -0.1178(9) -0.3575(3) 0.3590(6) 0.0432(17) Uani 1 1 d . . . . .
C43 C -0.0402(11) -0.3342(3) 0.2594(6) 0.0442(18) Uani 1 1 d . . . . .
H43 H -0.0004 -0.3624 0.2024 0.053 Uiso 1 1 calc R U . . .
C44 C -0.0228(9) -0.2707(4) 0.2453(6) 0.0363(17) Uani 1 1 d . . . . .
H44 H 0.0284 -0.2555 0.1774 0.044 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 N3 2.061(5) . ?
Zn1 N2 2.071(6) . ?
Zn1 N1 2.096(6) . ?
Zn1 N4 2.096(6) . ?
Zn1 O1 2.145(6) . ?
C45 O1 1.422(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O1 H1A 0.8199 . ?
Zn1' N1 2.003(8) . ?
Zn1' N2 2.069(8) . ?
Zn1' N4 2.091(8) . ?
Zn1' N3 2.141(8) . ?
Zn1' O1' 2.249(19) . ?
O1' C45' 1.44(2) . ?
N1 C1 1.375(8) . ?
N1 C4 1.382(8) . ?
N2 C6 1.376(8) . ?
N2 C9 1.392(8) . ?
N3 C14 1.365(8) . ?
N3 C11 1.366(8) . ?
N4 C19 1.358(8) . ?
N4 C16 1.374(8) . ?
N5 C42 1.420(9) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C36 1.436(10) . ?
N6 H6A 0.9101 . ?
N6 H6B 0.9100 . ?
C1 C20 1.381(10) . ?
C1 C2 1.450(9) . ?
C2 C3 1.338(9) . ?
C2 C21 1.514(9) . ?
C3 C4 1.486(8) . ?
C3 C23 1.508(9) . ?
C4 C5 1.397(9) . ?
C5 C6 1.411(8) . ?
C5 C33 1.502(8) . ?
C6 C7 1.469(9) . ?
C7 C8 1.376(8) . ?
C7 C24 1.506(9) . ?
C8 C9 1.439(9) . ?
C8 C25 1.506(8) . ?
C9 C10 1.387(9) . ?
C10 C11 1.395(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.445(9) . ?
C12 C13 1.363(9) . ?
C12 C27 1.499(9) . ?
C13 C14 1.473(9) . ?
C13 C29 1.510(9) . ?
C14 C15 1.418(9) . ?
C15 C16 1.417(8) . ?
C15 C39 1.488(9) . ?
C16 C17 1.477(9) . ?
C17 C18 1.369(9) . ?
C17 C30 1.506(9) . ?
C18 C19 1.434(9) . ?
C18 C31 1.505(8) . ?
C19 C20 1.410(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.541(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.543(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.528(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.371(9) . ?
C33 C34 1.382(9) . ?
C34 C35 1.400(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(11) . ?
C37 C38 1.366(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.393(10) . ?
C39 C40 1.411(9) . ?
C40 C41 1.386(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.413(11) . ?
C43 C44 1.372(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N2 93.1(2) . . ?
N3 Zn1 N1 163.8(2) . . ?
N2 Zn1 N1 85.6(2) . . ?
N3 Zn1 N4 86.3(2) . . ?
N2 Zn1 N4 164.4(3) . . ?
N1 Zn1 N4 90.6(2) . . ?
N3 Zn1 O1 93.3(2) . . ?
N2 Zn1 O1 96.6(2) . . ?
N1 Zn1 O1 102.9(2) . . ?
N4 Zn1 O1 98.9(2) . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 O1 Zn1 120.0(5) . . ?
C45 O1 H1A 116.0 . . ?
Zn1 O1 H1A 115.7 . . ?
N1 Zn1' N2 88.1(3) . . ?
N1 Zn1' N4 93.4(3) . . ?
N2 Zn1' N4 165.7(5) . . ?
N1 Zn1' N3 166.6(5) . . ?
N2 Zn1' N3 90.9(3) . . ?
N4 Zn1' N3 84.4(3) . . ?
N1 Zn1' O1' 93.2(5) . . ?
N2 Zn1' O1' 98.3(5) . . ?
N4 Zn1' O1' 95.8(5) . . ?
N3 Zn1' O1' 100.2(5) . . ?
C45' O1' Zn1' 126.6(10) . . ?
C1 N1 C4 107.0(5) . . ?
C1 N1 Zn1' 123.4(5) . . ?
C4 N1 Zn1' 128.6(4) . . ?
C1 N1 Zn1 124.3(4) . . ?
C4 N1 Zn1 128.3(4) . . ?
C6 N2 C9 106.8(5) . . ?
C6 N2 Zn1' 127.8(4) . . ?
C9 N2 Zn1' 124.7(4) . . ?
C6 N2 Zn1 130.4(4) . . ?
C9 N2 Zn1 122.2(4) . . ?
C14 N3 C11 107.0(5) . . ?
C14 N3 Zn1 130.1(4) . . ?
C11 N3 Zn1 121.9(4) . . ?
C14 N3 Zn1' 129.7(5) . . ?
C11 N3 Zn1' 123.0(4) . . ?
C19 N4 C16 106.9(5) . . ?
C19 N4 Zn1' 121.8(4) . . ?
C16 N4 Zn1' 130.6(4) . . ?
C19 N4 Zn1 124.1(4) . . ?
C16 N4 Zn1 128.4(4) . . ?
C42 N5 H5A 119.6 . . ?
C42 N5 H5B 116.7 . . ?
H5A N5 H5B 116.8 . . ?
C36 N6 H6A 118.7 . . ?
C36 N6 H6B 140.3 . . ?
H6A N6 H6B 100.0 . . ?
N1 C1 C20 125.4(6) . . ?
N1 C1 C2 110.0(6) . . ?
C20 C1 C2 124.6(6) . . ?
C3 C2 C1 107.6(6) . . ?
C3 C2 C21 128.5(6) . . ?
C1 C2 C21 123.8(6) . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 C23 123.3(6) . . ?
C4 C3 C23 129.5(6) . . ?
N1 C4 C5 124.9(5) . . ?
N1 C4 C3 108.3(5) . . ?
C5 C4 C3 126.8(5) . . ?
C4 C5 C6 125.5(5) . . ?
C4 C5 C33 117.7(5) . . ?
C6 C5 C33 116.8(5) . . ?
N2 C6 C5 123.4(5) . . ?
N2 C6 C7 109.3(5) . . ?
C5 C6 C7 127.2(5) . . ?
C8 C7 C6 106.7(5) . . ?
C8 C7 C24 123.0(6) . . ?
C6 C7 C24 130.3(6) . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 C25 129.4(6) . . ?
C9 C8 C25 123.4(6) . . ?
C10 C9 N2 125.0(6) . . ?
C10 C9 C8 124.9(6) . . ?
N2 C9 C8 110.0(5) . . ?
C9 C10 C11 129.1(6) . . ?
C9 C10 H10 115.5 . . ?
C11 C10 H10 115.5 . . ?
N3 C11 C10 126.2(6) . . ?
N3 C11 C12 110.5(5) . . ?
C10 C11 C12 123.3(6) . . ?
C13 C12 C11 106.8(5) . . ?
C13 C12 C27 127.6(6) . . ?
C11 C12 C27 125.5(6) . . ?
C12 C13 C14 106.2(5) . . ?
C12 C13 C29 123.7(6) . . ?
C14 C13 C29 130.0(6) . . ?
N3 C14 C15 123.9(6) . . ?
N3 C14 C13 109.5(6) . . ?
C15 C14 C13 126.6(6) . . ?
C16 C15 C14 125.4(5) . . ?
C16 C15 C39 118.0(5) . . ?
C14 C15 C39 116.6(5) . . ?
N4 C16 C15 124.2(6) . . ?
N4 C16 C17 109.1(5) . . ?
C15 C16 C17 126.6(5) . . ?
C18 C17 C16 106.0(5) . . ?
C18 C17 C30 123.5(6) . . ?
C16 C17 C30 130.6(6) . . ?
C17 C18 C19 107.0(5) . . ?
C17 C18 C31 128.0(6) . . ?
C19 C18 C31 124.9(6) . . ?
N4 C19 C20 125.3(6) . . ?
N4 C19 C18 111.1(6) . . ?
C20 C19 C18 123.5(6) . . ?
C1 C20 C19 128.7(5) . . ?
C1 C20 H20 115.6 . . ?
C19 C20 H20 115.6 . . ?
C2 C21 C22 112.8(5) . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C8 C25 C26 112.5(5) . . ?
C8 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C8 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
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 C28 112.1(6) . . ?
C12 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C12 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C29 H29A 109.5 . . ?
C13 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C13 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C31 C32 112.7(5) . . ?
C18 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C18 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.9(6) . . ?
C38 C33 C5 121.9(5) . . ?
C34 C33 C5 120.1(6) . . ?
C33 C34 C35 119.1(7) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 121.4(7) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 119.0(7) . . ?
C37 C36 N6 121.2(8) . . ?
C35 C36 N6 119.8(8) . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 122.3(6) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C44 C39 C40 117.2(6) . . ?
C44 C39 C15 121.6(6) . . ?
C40 C39 C15 121.2(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.4(6) . . ?
C41 C42 N5 119.7(7) . . ?
C43 C42 N5 120.8(7) . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 122.1(6) . . ?
C43 C44 H44 118.9 . . ?
C39 C44 H44 118.9 . . ?

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 -177.6(6) . . . . ?
Zn1' N1 C1 C20 13.4(9) . . . . ?
Zn1 N1 C1 C20 -4.6(9) . . . . ?
C4 N1 C1 C2 0.3(6) . . . . ?
Zn1' N1 C1 C2 -168.8(5) . . . . ?
Zn1 N1 C1 C2 173.3(4) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
C20 C1 C2 C3 177.2(6) . . . . ?
N1 C1 C2 C21 175.3(5) . . . . ?
C20 C1 C2 C21 -6.8(9) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C21 C2 C3 C4 -175.0(5) . . . . ?
C1 C2 C3 C23 -177.2(6) . . . . ?
C21 C2 C3 C23 7.0(10) . . . . ?
C1 N1 C4 C5 -178.4(5) . . . . ?
Zn1' N1 C4 C5 -10.1(9) . . . . ?
Zn1 N1 C4 C5 9.0(8) . . . . ?
C1 N1 C4 C3 0.2(6) . . . . ?
Zn1' N1 C4 C3 168.5(5) . . . . ?
Zn1 N1 C4 C3 -172.4(4) . . . . ?
C2 C3 C4 N1 -0.6(7) . . . . ?
C23 C3 C4 N1 177.2(6) . . . . ?
C2 C3 C4 C5 178.0(5) . . . . ?
C23 C3 C4 C5 -4.2(10) . . . . ?
N1 C4 C5 C6 3.2(9) . . . . ?
C3 C4 C5 C6 -175.2(6) . . . . ?
N1 C4 C5 C33 -179.9(5) . . . . ?
C3 C4 C5 C33 1.8(8) . . . . ?
C9 N2 C6 C5 -177.9(5) . . . . ?
Zn1' N2 C6 C5 11.9(8) . . . . ?
Zn1 N2 C6 C5 -7.1(8) . . . . ?
C9 N2 C6 C7 0.0(6) . . . . ?
Zn1' N2 C6 C7 -170.2(5) . . . . ?
Zn1 N2 C6 C7 170.8(4) . . . . ?
C4 C5 C6 N2 -4.3(9) . . . . ?
C33 C5 C6 N2 178.7(5) . . . . ?
C4 C5 C6 C7 178.2(5) . . . . ?
C33 C5 C6 C7 1.2(8) . . . . ?
N2 C6 C7 C8 -0.4(6) . . . . ?
C5 C6 C7 C8 177.4(5) . . . . ?
N2 C6 C7 C24 -178.2(6) . . . . ?
C5 C6 C7 C24 -0.5(10) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C24 C7 C8 C9 178.6(5) . . . . ?
C6 C7 C8 C25 -176.7(6) . . . . ?
C24 C7 C8 C25 1.3(10) . . . . ?
C6 N2 C9 C10 178.3(6) . . . . ?
Zn1' N2 C9 C10 -11.2(9) . . . . ?
Zn1 N2 C9 C10 6.6(8) . . . . ?
C6 N2 C9 C8 0.4(7) . . . . ?
Zn1' N2 C9 C8 171.0(5) . . . . ?
Zn1 N2 C9 C8 -171.3(4) . . . . ?
C7 C8 C9 C10 -178.5(6) . . . . ?
C25 C8 C9 C10 -1.0(9) . . . . ?
C7 C8 C9 N2 -0.6(7) . . . . ?
C25 C8 C9 N2 176.9(5) . . . . ?
N2 C9 C10 C11 3.4(11) . . . . ?
C8 C9 C10 C11 -179.1(6) . . . . ?
C14 N3 C11 C10 177.6(6) . . . . ?
Zn1 N3 C11 C10 -13.4(8) . . . . ?
Zn1' N3 C11 C10 3.9(9) . . . . ?
C14 N3 C11 C12 -1.2(6) . . . . ?
Zn1 N3 C11 C12 167.9(4) . . . . ?
Zn1' N3 C11 C12 -174.9(4) . . . . ?
C9 C10 C11 N3 0.5(11) . . . . ?
C9 C10 C11 C12 179.1(6) . . . . ?
N3 C11 C12 C13 1.4(7) . . . . ?
C10 C11 C12 C13 -177.5(6) . . . . ?
N3 C11 C12 C27 -176.7(5) . . . . ?
C10 C11 C12 C27 4.5(10) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C27 C12 C13 C14 177.1(6) . . . . ?
C11 C12 C13 C29 178.4(6) . . . . ?
C27 C12 C13 C29 -3.6(10) . . . . ?
C11 N3 C14 C15 178.3(5) . . . . ?
Zn1 N3 C14 C15 10.4(8) . . . . ?
Zn1' N3 C14 C15 -8.6(9) . . . . ?
C11 N3 C14 C13 0.6(6) . . . . ?
Zn1 N3 C14 C13 -167.2(4) . . . . ?
Zn1' N3 C14 C13 173.7(5) . . . . ?
C12 C13 C14 N3 0.3(7) . . . . ?
C29 C13 C14 N3 -179.0(6) . . . . ?
C12 C13 C14 C15 -177.4(6) . . . . ?
C29 C13 C14 C15 3.4(10) . . . . ?
N3 C14 C15 C16 -3.2(9) . . . . ?
C13 C14 C15 C16 174.0(5) . . . . ?
N3 C14 C15 C39 176.2(5) . . . . ?
C13 C14 C15 C39 -6.5(8) . . . . ?
C19 N4 C16 C15 177.3(5) . . . . ?
Zn1' N4 C16 C15 7.4(9) . . . . ?
Zn1 N4 C16 C15 -11.6(8) . . . . ?
C19 N4 C16 C17 0.1(6) . . . . ?
Zn1' N4 C16 C17 -169.8(5) . . . . ?
Zn1 N4 C16 C17 171.2(4) . . . . ?
C14 C15 C16 N4 4.0(9) . . . . ?
C39 C15 C16 N4 -175.4(5) . . . . ?
C14 C15 C16 C17 -179.2(5) . . . . ?
C39 C15 C16 C17 1.3(9) . . . . ?
N4 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C18 -177.5(5) . . . . ?
N4 C16 C17 C30 178.9(6) . . . . ?
C15 C16 C17 C30 1.8(10) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C30 C17 C18 C19 -178.9(6) . . . . ?
C16 C17 C18 C31 176.6(5) . . . . ?
C30 C17 C18 C31 -2.7(10) . . . . ?
C16 N4 C19 C20 -177.2(5) . . . . ?
Zn1' N4 C19 C20 -6.2(9) . . . . ?
Zn1 N4 C19 C20 11.3(9) . . . . ?
C16 N4 C19 C18 0.2(7) . . . . ?
Zn1' N4 C19 C18 171.2(5) . . . . ?
Zn1 N4 C19 C18 -171.4(4) . . . . ?
C17 C18 C19 N4 -0.4(7) . . . . ?
C31 C18 C19 N4 -176.7(5) . . . . ?
C17 C18 C19 C20 177.0(5) . . . . ?
C31 C18 C19 C20 0.7(9) . . . . ?
N1 C1 C20 C19 -2.7(11) . . . . ?
C2 C1 C20 C19 179.8(5) . . . . ?
N4 C19 C20 C1 -1.1(11) . . . . ?
C18 C19 C20 C1 -178.1(6) . . . . ?
C3 C2 C21 C22 91.7(8) . . . . ?
C1 C2 C21 C22 -83.5(8) . . . . ?
C7 C8 C25 C26 97.2(7) . . . . ?
C9 C8 C25 C26 -79.7(7) . . . . ?
C13 C12 C27 C28 -94.7(8) . . . . ?
C11 C12 C27 C28 83.0(8) . . . . ?
C17 C18 C31 C32 -96.1(8) . . . . ?
C19 C18 C31 C32 79.5(8) . . . . ?
C4 C5 C33 C38 -90.2(7) . . . . ?
C6 C5 C33 C38 87.0(7) . . . . ?
C4 C5 C33 C34 87.7(8) . . . . ?
C6 C5 C33 C34 -95.1(8) . . . . ?
C38 C33 C34 C35 -0.7(11) . . . . ?
C5 C33 C34 C35 -178.7(7) . . . . ?
C33 C34 C35 C36 -0.2(13) . . . . ?
C34 C35 C36 C37 1.1(13) . . . . ?
C34 C35 C36 N6 -179.1(9) . . . . ?
C35 C36 C37 C38 -1.1(12) . . . . ?
N6 C36 C37 C38 179.1(8) . . . . ?
C36 C37 C38 C33 0.2(12) . . . . ?
C34 C33 C38 C37 0.7(10) . . . . ?
C5 C33 C38 C37 178.7(7) . . . . ?
C16 C15 C39 C44 96.4(7) . . . . ?
C14 C15 C39 C44 -83.1(8) . . . . ?
C16 C15 C39 C40 -83.4(7) . . . . ?
C14 C15 C39 C40 97.1(7) . . . . ?
C44 C39 C40 C41 -0.2(10) . . . . ?
C15 C39 C40 C41 179.6(6) . . . . ?
C39 C40 C41 C42 -1.4(11) . . . . ?
C40 C41 C42 C43 2.7(11) . . . . ?
C40 C41 C42 N5 179.6(7) . . . . ?
C41 C42 C43 C44 -2.4(11) . . . . ?
N5 C42 C43 C44 -179.2(7) . . . . ?
C42 C43 C44 C39 0.8(12) . . . . ?
C40 C39 C44 C43 0.5(10) . . . . ?
C15 C39 C44 C43 -179.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N5 0.82 2.10 2.794(9) 142.5 2_556
N5 H5A O1A 0.91 2.15 3.044(12) 167.8 2_545
N6 H6B O1A 0.91 1.81 2.494(15) 130.4 2
O1 H1A N5 0.82 2.10 2.794(9) 142.5 2_556
N5 H5A O1A 0.91 2.15 3.044(12) 167.8 2_545
N6 H6B O1A 0.91 1.81 2.494(15) 130.4 2

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_samzn_sq
_database_code_depnum_ccdc_archive 'CCDC 1061976'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C228 H132 N36 O24 Zn4, C2 F6 N O4 S2, 3(F6 P)'
_chemical_formula_sum            'C230 H132 F24 N37 O28 P3 S2 Zn4'
_chemical_formula_weight         4736.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   29.307(5)
_cell_length_b                   45.110(9)
_cell_length_c                   26.896(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_volume                     35545(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.885
_exptl_crystal_F_000             9632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.177
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.834

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 -19 0.0760 0.9999 -0.0001 -18.9997 0.2418 0.9617 0.1265
-1 -1 19 0.0939 -0.9999 -0.9999 18.9997 -0.2132 -0.9709 -0.1103
-15 14 -5 0.1406 -15.0002 13.9997 -4.9998 0.0883 0.3482 -0.9579
-16 11 2 0.1685 -16.0001 10.9998 2.0001 0.1025 -0.0351 -0.9873
3 29 1 0.1912 2.9999 28.9999 0.9995 -0.9265 0.2227 -0.3259
1 -29 -1 0.1310 1.0001 -28.9998 -0.9995 0.8152 -0.2139 0.5260
-9 -25 0 0.1262 -9.0000 -25.0000 0.0006 0.9649 -0.2496 -0.0432
15 -16 -2 0.2184 15.0001 -15.9998 -2.0000 0.0682 -0.0131 1.0186
16 13 -1 0.2305 16.0001 13.0001 -1.0005 -0.8026 0.2052 0.5926
10 -10 14 0.1849 10.0002 -9.9998 13.9997 -0.1912 -0.7769 0.6065
12 -10 -13 0.1646 12.0000 -9.9999 -12.9999 0.1363 0.5910 0.8152
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  1.287
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_reflns_number            37642
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.802
_diffrn_reflns_theta_max         38.811
_diffrn_reflns_theta_full        39.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.981

_diffrn_orient_matrix_UB_11      -0.0278280000
_diffrn_orient_matrix_UB_12      -0.0285796000
_diffrn_orient_matrix_UB_13      -0.0141903000
_diffrn_orient_matrix_UB_21      0.0021992000
_diffrn_orient_matrix_UB_22      0.0091909000
_diffrn_orient_matrix_UB_23      -0.0505021000
_diffrn_orient_matrix_UB_31      0.0500114000
_diffrn_orient_matrix_UB_32      -0.0162742000
_diffrn_orient_matrix_UB_33      -0.0040277000

_reflns_number_total             19847
_reflns_number_gt                15247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;

_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19847
_refine_ls_number_parameters     2953
_refine_ls_number_restraints     8854
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1969
_refine_ls_wR_factor_ref         0.5324
_refine_ls_wR_factor_gt          0.5204
_refine_ls_goodness_of_fit_ref   2.255
_refine_ls_restrained_S_all      1.884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56449(11) 0.27006(7) 0.77165(12) 0.0990(12) Uani 1 1 d . . . . .
Zn2 Zn -0.03443(11) 0.30288(8) 0.32742(12) 0.1045(12) Uani 1 1 d . . . . .
Zn3 Zn 0.45735(13) -0.01366(7) 0.17210(11) 0.1066(13) Uani 1 1 d . . . . .
Zn4 Zn 0.05361(15) -0.04970(8) 0.80419(12) 0.1271(15) Uani 1 1 d . . . . .
N1_10 N 0.1288(6) -0.0455(4) 0.7955(6) 0.110(5) Uani 1 1 d D U . . .
C2_10 C 0.1578(6) -0.0449(4) 0.7541(6) 0.118(6) Uani 1 1 d D U . . .
C3_10 C 0.1623(7) -0.0710(4) 0.7270(7) 0.124(6) Uani 1 1 d D U . . .
H3_10 H 0.1504 -0.0891 0.7390 0.149 Uiso 1 1 calc R U . . .
C4_10 C 0.1844(7) -0.0701(4) 0.6823(7) 0.127(6) Uani 1 1 d D U . . .
H4_10 H 0.1873 -0.0875 0.6629 0.153 Uiso 1 1 calc R U . . .
C5_10 C 0.2026(6) -0.0433(4) 0.6659(6) 0.124(6) Uani 1 1 d D U . . .
C6_10 C 0.2010(7) -0.0179(4) 0.6949(6) 0.124(6) Uani 1 1 d D U . . .
H6_10 H 0.2155 -0.0002 0.6844 0.149 Uiso 1 1 calc R U . . .
C7_10 C 0.1782(7) -0.0185(4) 0.7395(7) 0.128(6) Uani 1 1 d D U . . .
H7_10 H 0.1764 -0.0012 0.7596 0.154 Uiso 1 1 calc R U . . .
N8_10 N 0.2205(5) -0.0422(3) 0.6163(5) 0.122(5) Uani 1 1 d D U . . .
C9_10 C 0.1896(6) -0.0458(4) 0.5759(5) 0.126(6) Uani 1 1 d D U . . .
C10_10 C 0.2079(6) -0.0438(4) 0.5254(6) 0.120(5) Uani 1 1 d D U . . .
C11_10 C 0.1800(7) -0.0475(5) 0.4839(6) 0.130(6) Uani 1 1 d D U . . .
H11_10 H 0.1486 -0.0522 0.4875 0.156 Uiso 1 1 calc R U . . .
C12_10 C 0.1978(7) -0.0444(5) 0.4368(7) 0.136(6) Uani 1 1 d D U . . .
H12_10 H 0.1782 -0.0465 0.4083 0.163 Uiso 1 1 calc R U . . .
C13_10 C 0.2435(6) -0.0383(4) 0.4311(5) 0.126(6) Uani 1 1 d D U . . .
C14_10 C 0.2620(6) -0.0355(4) 0.3807(6) 0.129(6) Uani 1 1 d D U . . .
N15_10 N 0.3078(5) -0.0274(3) 0.3770(5) 0.118(5) Uani 1 1 d D U . . .
C16_10 C 0.3376(6) -0.0221(4) 0.4174(5) 0.111(6) Uani 1 1 d D U . . .
C17_10 C 0.3191(6) -0.0264(3) 0.4675(5) 0.110(5) Uani 1 1 d D U . . .
C18_10 C 0.3471(7) -0.0231(4) 0.5089(6) 0.112(6) Uani 1 1 d D U . . .
H18_10 H 0.3782 -0.0179 0.5051 0.135 Uiso 1 1 calc R U . . .
C19_10 C 0.3303(6) -0.0273(4) 0.5562(6) 0.110(6) Uani 1 1 d D U . . .
H19_10 H 0.3504 -0.0254 0.5843 0.132 Uiso 1 1 calc R U . . .
C20_10 C 0.2852(6) -0.0341(3) 0.5628(5) 0.112(5) Uani 1 1 d D U . . .
C21_10 C 0.2678(6) -0.0369(4) 0.6136(5) 0.119(6) Uani 1 1 d D U . . .
C22_10 C 0.2552(6) -0.0376(3) 0.5209(6) 0.111(5) Uani 1 1 d D U . . .
C23_10 C 0.2729(6) -0.0342(3) 0.4731(6) 0.113(5) Uani 1 1 d D U . . .
O24_10 O 0.1493(6) -0.0503(5) 0.5825(6) 0.154(7) Uani 1 1 d D U . . .
O25_10 O 0.2401(6) -0.0406(5) 0.3424(6) 0.178(8) Uani 1 1 d D U . . .
O26_10 O 0.3762(5) -0.0132(4) 0.4099(5) 0.121(5) Uani 1 1 d D U . . .
O27_10 O 0.2904(5) -0.0346(3) 0.6518(5) 0.116(5) Uani 1 1 d D U . . .
C28_10 C 0.3257(6) -0.0239(4) 0.3282(5) 0.116(5) Uani 1 1 d D U . . .
C29_10 C 0.3480(7) -0.0475(4) 0.3067(6) 0.118(6) Uani 1 1 d D U . . .
H29_10 H 0.3505 -0.0660 0.3234 0.142 Uiso 1 1 calc R U . . .
C30_10 C 0.3666(7) -0.0435(4) 0.2605(6) 0.121(6) Uani 1 1 d D U . . .
H30_10 H 0.3824 -0.0593 0.2451 0.146 Uiso 1 1 calc R U . . .
C31_10 C 0.3618(6) -0.0162(4) 0.2366(6) 0.116(6) Uani 1 1 d D U . . .
C32_10 C 0.3394(7) 0.0075(4) 0.2584(6) 0.125(6) Uani 1 1 d D U . . .
H32_10 H 0.3364 0.0260 0.2416 0.150 Uiso 1 1 calc R U . . .
C33_10 C 0.3216(7) 0.0035(4) 0.3051(6) 0.127(6) Uani 1 1 d D U . . .
H33_10 H 0.3067 0.0194 0.3212 0.152 Uiso 1 1 calc R U . . .
N34_10 N 0.3818(6) -0.0126(4) 0.1897(6) 0.108(5) Uani 1 1 d D U . . .
C1A_10 C 0.1457(8) -0.0425(5) 0.8383(7) 0.144(7) Uani 1 1 d D U . . .
H1A_10 H 0.1778 -0.0400 0.8423 0.172 Uiso 1 1 calc R U . . .
C34A_10 C 0.3573(8) -0.0069(5) 0.1509(6) 0.138(7) Uani 1 1 d D U . . .
H34A_10 H 0.3252 -0.0046 0.1533 0.166 Uiso 1 1 calc R U . . .
C1B_10 C 0.1174(8) -0.0428(5) 0.8827(7) 0.168(7) Uani 1 1 d D U . . .
C34B_10 C 0.3790(7) -0.0040(4) 0.1022(6) 0.151(7) Uani 1 1 d D U . . .
N1C_10 N 0.0719(8) -0.0455(5) 0.8768(7) 0.169(7) Uani 1 1 d D U . . .
N34C_10 N 0.4244(7) -0.0085(5) 0.1004(7) 0.150(7) Uani 1 1 d D U . . .
C1D_10 C 0.0469(9) -0.0453(6) 0.9178(9) 0.194(9) Uani 1 1 d D U . . .
H1D_10 H 0.0146 -0.0465 0.9143 0.233 Uiso 1 1 calc R U . . .
C34D_10 C 0.4454(8) -0.0053(6) 0.0567(7) 0.160(8) Uani 1 1 d D U . . .
H34D_10 H 0.4773 -0.0089 0.0553 0.191 Uiso 1 1 calc R U . . .
C1E_10 C 0.0664(11) -0.0432(7) 0.9655(9) 0.211(9) Uani 1 1 d D U . . .
H1E_10 H 0.0480 -0.0434 0.9941 0.253 Uiso 1 1 calc R U . . .
C34E_10 C 0.4215(9) 0.0031(6) 0.0137(8) 0.172(8) Uani 1 1 d D U . . .
H34E_10 H 0.4368 0.0058 -0.0166 0.207 Uiso 1 1 calc R U . . .
C1F_10 C 0.1129(11) -0.0408(7) 0.9697(9) 0.214(9) Uani 1 1 d D U . . .
H1F_10 H 0.1269 -0.0395 1.0019 0.257 Uiso 1 1 calc R U . . .
C34F_10 C 0.3752(9) 0.0075(6) 0.0159(8) 0.174(8) Uani 1 1 d D U . . .
H34F_10 H 0.3582 0.0132 -0.0132 0.209 Uiso 1 1 calc R U . . .
C1G_10 C 0.1398(9) -0.0402(7) 0.9287(8) 0.197(9) Uani 1 1 d D U . . .
H1G_10 H 0.1721 -0.0382 0.9316 0.236 Uiso 1 1 calc R U . . .
C34G_10 C 0.3533(8) 0.0035(6) 0.0601(7) 0.165(8) Uani 1 1 d D U . . .
H34G_10 H 0.3211 0.0058 0.0617 0.198 Uiso 1 1 calc R U . . .
N1_11 N 0.5492(5) 0.2700(3) 0.6915(6) 0.093(5) Uani 1 1 d D U . . .
C2_11 C 0.5062(5) 0.2692(4) 0.6655(6) 0.092(5) Uani 1 1 d D U . . .
C3_11 C 0.4926(6) 0.2443(4) 0.6387(7) 0.101(6) Uani 1 1 d D U . . .
H3_11 H 0.5125 0.2277 0.6375 0.121 Uiso 1 1 calc R U . . .
C4_11 C 0.4507(6) 0.2431(4) 0.6138(7) 0.099(6) Uani 1 1 d D U . . .
H4_11 H 0.4419 0.2260 0.5952 0.119 Uiso 1 1 calc R U . . .
C5_11 C 0.4220(5) 0.2673(4) 0.6165(6) 0.094(5) Uani 1 1 d D U . . .
C6_11 C 0.4347(6) 0.2924(4) 0.6444(6) 0.093(5) Uani 1 1 d D U . . .
H6_11 H 0.4142 0.3086 0.6471 0.112 Uiso 1 1 calc R U . . .
C7_11 C 0.4773(6) 0.2934(4) 0.6680(6) 0.090(5) Uani 1 1 d D U . . .
H7_11 H 0.4866 0.3106 0.6858 0.108 Uiso 1 1 calc R U . . .
N8_11 N 0.3779(4) 0.2658(3) 0.5916(5) 0.087(4) Uani 1 1 d D U . . .
C9_11 C 0.3733(5) 0.2764(3) 0.5428(5) 0.094(5) Uani 1 1 d D U . . .
C10_11 C 0.3258(5) 0.2783(3) 0.5229(5) 0.088(5) Uani 1 1 d D U . . .
C11_11 C 0.3177(6) 0.2895(4) 0.4756(6) 0.095(5) Uani 1 1 d D U . . .
H11_11 H 0.3424 0.2948 0.4552 0.114 Uiso 1 1 calc R U . . .
C12_11 C 0.2732(5) 0.2927(4) 0.4585(6) 0.096(5) Uani 1 1 d D U . . .
H12_11 H 0.2677 0.3011 0.4265 0.115 Uiso 1 1 calc R U . . .
C13_11 C 0.2366(5) 0.2842(3) 0.4860(5) 0.085(5) Uani 1 1 d D U . . .
C14_11 C 0.1895(5) 0.2877(3) 0.4663(6) 0.091(5) Uani 1 1 d D U . . .
N15_11 N 0.1545(4) 0.2782(3) 0.4967(5) 0.090(4) Uani 1 1 d D U . . .
C16_11 C 0.1596(5) 0.2665(3) 0.5446(5) 0.089(5) Uani 1 1 d D U . . .
C17_11 C 0.2070(5) 0.2630(3) 0.5636(5) 0.087(5) Uani 1 1 d D U . . .
C18_11 C 0.2158(6) 0.2508(4) 0.6096(6) 0.092(5) Uani 1 1 d D U . . .
H18_11 H 0.1910 0.2445 0.6291 0.111 Uiso 1 1 calc R U . . .
C19_11 C 0.2599(5) 0.2475(4) 0.6284(6) 0.090(5) Uani 1 1 d D U . . .
H19_11 H 0.2655 0.2387 0.6601 0.108 Uiso 1 1 calc R U . . .
C20_11 C 0.2956(5) 0.2571(3) 0.6003(5) 0.086(5) Uani 1 1 d D U . . .
C21_11 C 0.3426(5) 0.2552(3) 0.6210(6) 0.091(5) Uani 1 1 d D U . . .
C22_11 C 0.2890(5) 0.2691(3) 0.5522(5) 0.080(4) Uani 1 1 d D U . . .
C23_11 C 0.2436(5) 0.2721(3) 0.5339(5) 0.086(5) Uani 1 1 d D U . . .
O24_11 O 0.4063(5) 0.2836(4) 0.5199(6) 0.130(6) Uani 1 1 d D U . . .
O25_11 O 0.1808(5) 0.2987(3) 0.4251(5) 0.104(5) Uani 1 1 d D U . . .
O26_11 O 0.1266(5) 0.2611(3) 0.5684(5) 0.099(4) Uani 1 1 d D U . . .
O27_11 O 0.3520(5) 0.2445(3) 0.6618(5) 0.102(5) Uani 1 1 d D U . . .
C28_11 C 0.1085(5) 0.2815(4) 0.4766(6) 0.100(5) Uani 1 1 d D U . . .
C29_11 C 0.0913(6) 0.3097(4) 0.4690(7) 0.102(6) Uani 1 1 d D U . . .
H29_11 H 0.1087 0.3267 0.4786 0.122 Uiso 1 1 calc R U . . .
C30_11 C 0.0483(6) 0.3127(4) 0.4472(7) 0.102(6) Uani 1 1 d D U . . .
H30_11 H 0.0365 0.3321 0.4416 0.122 Uiso 1 1 calc R U . . .
C31_11 C 0.0217(5) 0.2886(4) 0.4333(6) 0.097(5) Uani 1 1 d D U . . .
C32_11 C 0.0396(6) 0.2607(4) 0.4430(7) 0.103(6) Uani 1 1 d D U . . .
H32_11 H 0.0217 0.2437 0.4346 0.124 Uiso 1 1 calc R U . . .
C33_11 C 0.0826(6) 0.2567(4) 0.4643(7) 0.105(6) Uani 1 1 d D U . . .
H33_11 H 0.0942 0.2374 0.4705 0.126 Uiso 1 1 calc R U . . .
N34_11 N -0.0209(5) 0.2929(4) 0.4085(6) 0.102(5) Uani 1 1 d D U . . .
C1A_11 C 0.5862(6) 0.2725(4) 0.6679(8) 0.102(6) Uani 1 1 d D U . . .
H1A_11 H 0.5843 0.2740 0.6327 0.123 Uiso 1 1 calc R U . . .
C34A_11 C -0.0584(6) 0.2917(5) 0.4292(8) 0.115(6) Uani 1 1 d D U . . .
H34A_11 H -0.0584 0.2884 0.4641 0.138 Uiso 1 1 calc R U . . .
C1B_11 C 0.6315(6) 0.2731(4) 0.6925(7) 0.110(5) Uani 1 1 d D U . . .
C34B_11 C -0.1027(5) 0.2952(4) 0.4029(7) 0.125(6) Uani 1 1 d D U . . .
N1C_11 N 0.6327(6) 0.2718(3) 0.7427(6) 0.092(5) Uani 1 1 d D U . . .
N34C_11 N -0.1031(5) 0.2999(4) 0.3535(6) 0.110(5) Uani 1 1 d D U . . .
C1D_11 C 0.6733(6) 0.2745(5) 0.7660(8) 0.126(6) Uani 1 1 d D U . . .
H1D_11 H 0.6753 0.2742 0.8013 0.151 Uiso 1 1 calc R U . . .
C34D_11 C -0.1416(6) 0.3026(5) 0.3267(8) 0.137(7) Uani 1 1 d D U . . .
H34D_11 H -0.1407 0.3059 0.2919 0.164 Uiso 1 1 calc R U . . .
C1E_11 C 0.7124(7) 0.2777(5) 0.7389(9) 0.144(7) Uani 1 1 d D U . . .
H1E_11 H 0.7409 0.2796 0.7563 0.173 Uiso 1 1 calc R U . . .
C34E_11 C -0.1831(7) 0.3005(6) 0.3501(9) 0.146(7) Uani 1 1 d D U . . .
H34E_11 H -0.2110 0.3019 0.3314 0.175 Uiso 1 1 calc R U . . .
C1F_11 C 0.7114(7) 0.2782(5) 0.6876(9) 0.147(7) Uani 1 1 d D U . . .
H1F_11 H 0.7388 0.2798 0.6697 0.177 Uiso 1 1 calc R U . . .
C34F_11 C -0.1832(7) 0.2964(6) 0.4007(9) 0.152(7) Uani 1 1 d D U . . .
H34F_11 H -0.2115 0.2954 0.4170 0.182 Uiso 1 1 calc R U . . .
C1G_11 C 0.6696(7) 0.2762(5) 0.6627(8) 0.135(7) Uani 1 1 d D U . . .
H1G_11 H 0.6670 0.2769 0.6275 0.161 Uiso 1 1 calc R U . . .
C34G_11 C -0.1431(6) 0.2936(6) 0.4283(8) 0.146(7) Uani 1 1 d D U . . .
H34G_11 H -0.1433 0.2906 0.4633 0.175 Uiso 1 1 calc R U . . .
N1_12 N 0.0411(7) -0.0028(4) 0.7991(7) 0.125(6) Uani 1 1 d D U . . .
C2_12 C 0.0743(6) 0.0195(4) 0.7918(7) 0.126(6) Uani 1 1 d D U . . .
C3_12 C 0.1010(7) 0.0284(4) 0.8327(7) 0.129(6) Uani 1 1 d D U . . .
H3_12 H 0.0959 0.0199 0.8643 0.155 Uiso 1 1 calc R U . . .
C4_12 C 0.1348(7) 0.0495(4) 0.8278(7) 0.125(6) Uani 1 1 d D U . . .
H4_12 H 0.1533 0.0552 0.8558 0.150 Uiso 1 1 calc R U . . .
C5_12 C 0.1413(5) 0.0624(3) 0.7817(7) 0.111(5) Uani 1 1 d D U . . .
C6_12 C 0.1141(6) 0.0541(4) 0.7413(7) 0.117(6) Uani 1 1 d D U . . .
H6_12 H 0.1183 0.0634 0.7101 0.141 Uiso 1 1 calc R U . . .
C7_12 C 0.0808(6) 0.0326(4) 0.7456(7) 0.118(6) Uani 1 1 d D U . . .
H7_12 H 0.0627 0.0268 0.7175 0.142 Uiso 1 1 calc R U . . .
N8_12 N 0.1772(5) 0.0841(3) 0.7779(5) 0.104(4) Uani 1 1 d D U . . .
C9_12 C 0.1676(5) 0.1122(3) 0.7978(6) 0.106(5) Uani 1 1 d D U . . .
C10_12 C 0.2059(5) 0.1332(3) 0.8012(6) 0.092(5) Uani 1 1 d D U . . .
C11_12 C 0.1995(6) 0.1609(3) 0.8212(6) 0.094(5) Uani 1 1 d D U . . .
H11_12 H 0.1698 0.1666 0.8309 0.112 Uiso 1 1 calc R U . . .
C12_12 C 0.2352(5) 0.1807(4) 0.8274(6) 0.090(5) Uani 1 1 d D U . . .
H12_12 H 0.2302 0.1995 0.8420 0.108 Uiso 1 1 calc R U . . .
C13_12 C 0.2781(5) 0.1729(3) 0.8124(5) 0.076(4) Uani 1 1 d D U . . .
C14_12 C 0.3162(5) 0.1940(3) 0.8181(5) 0.076(4) Uani 1 1 d D U . . .
N15_12 N 0.3587(4) 0.1847(3) 0.8010(5) 0.081(4) Uani 1 1 d D U . . .
C16_12 C 0.3686(5) 0.1570(3) 0.7794(5) 0.083(5) Uani 1 1 d D U . . .
C17_12 C 0.3296(5) 0.1366(3) 0.7736(5) 0.083(4) Uani 1 1 d D U . . .
C18_12 C 0.3361(6) 0.1093(3) 0.7526(6) 0.095(5) Uani 1 1 d D U . . .
H18_12 H 0.3653 0.1040 0.7412 0.114 Uiso 1 1 calc R U . . .
C19_12 C 0.3000(5) 0.0894(4) 0.7479(7) 0.102(6) Uani 1 1 d D U . . .
H19_12 H 0.3053 0.0705 0.7337 0.122 Uiso 1 1 calc R U . . .
C20_12 C 0.2569(5) 0.0962(3) 0.7632(6) 0.099(5) Uani 1 1 d D U . . .
C21_12 C 0.2189(5) 0.0748(3) 0.7593(6) 0.102(5) Uani 1 1 d D U . . .
C22_12 C 0.2493(5) 0.1246(3) 0.7844(5) 0.091(5) Uani 1 1 d D U . . .
C23_12 C 0.2861(5) 0.1450(3) 0.7900(5) 0.083(4) Uani 1 1 d D U . . .
O24_12 O 0.1287(5) 0.1187(3) 0.8081(6) 0.123(6) Uani 1 1 d D U . . .
O25_12 O 0.3130(5) 0.2185(3) 0.8360(5) 0.092(4) Uani 1 1 d D U . . .
O26_12 O 0.4075(5) 0.1514(3) 0.7667(5) 0.098(4) Uani 1 1 d D U . . .
O27_12 O 0.2224(5) 0.0501(3) 0.7411(6) 0.112(5) Uani 1 1 d D U . . .
C28_12 C 0.3944(5) 0.2067(3) 0.8004(6) 0.082(4) Uani 1 1 d D U . . .
C29_12 C 0.4242(5) 0.2112(4) 0.8410(6) 0.089(5) Uani 1 1 d D U . . .
H29_12 H 0.4225 0.1991 0.8699 0.107 Uiso 1 1 calc R U . . .
C30_12 C 0.4564(6) 0.2336(3) 0.8384(6) 0.089(5) Uani 1 1 d D U . . .
H30_12 H 0.4769 0.2370 0.8657 0.107 Uiso 1 1 calc R U . . .
C31_12 C 0.4591(5) 0.2509(3) 0.7962(6) 0.085(5) Uani 1 1 d D U . . .
C32_12 C 0.4296(6) 0.2461(4) 0.7559(6) 0.093(5) Uani 1 1 d D U . . .
H32_12 H 0.4318 0.2581 0.7270 0.112 Uiso 1 1 calc R U . . .
C33_12 C 0.3970(6) 0.2241(3) 0.7576(6) 0.087(5) Uani 1 1 d D U . . .
H33_12 H 0.3766 0.2208 0.7301 0.105 Uiso 1 1 calc R U . . .
N34_12 N 0.4916(5) 0.2737(3) 0.7933(5) 0.072(4) Uani 1 1 d D U . . .
C1A_12 C -0.0013(7) 0.0042(5) 0.7986(8) 0.141(7) Uani 1 1 d D U . . .
H1A_12 H -0.0107 0.0239 0.7912 0.169 Uiso 1 1 calc R U . . .
C34A_12 C 0.4801(6) 0.3008(3) 0.8019(6) 0.078(5) Uani 1 1 d D U . . .
H34A_12 H 0.4499 0.3054 0.8111 0.094 Uiso 1 1 calc R U . . .
C1B_12 C -0.0350(7) -0.0188(4) 0.8096(7) 0.149(7) Uani 1 1 d D U . . .
C34B_12 C 0.5143(6) 0.3245(3) 0.7973(5) 0.092(5) Uani 1 1 d D U . . .
N1C_12 N -0.0172(6) -0.0457(5) 0.8190(7) 0.132(6) Uani 1 1 d D U . . .
N34C_12 N 0.5556(6) 0.3154(4) 0.7825(6) 0.102(5) Uani 1 1 d D U . . .
C1D_12 C -0.0470(9) -0.0668(5) 0.8302(9) 0.160(8) Uani 1 1 d D U . . .
H1D_12 H -0.0353 -0.0860 0.8377 0.192 Uiso 1 1 calc R U . . .
C34D_12 C 0.5873(6) 0.3367(4) 0.7758(7) 0.116(6) Uani 1 1 d D U . . .
H34D_12 H 0.6166 0.3309 0.7649 0.139 Uiso 1 1 calc R U . . .
C1E_12 C -0.0938(9) -0.0629(6) 0.8317(10) 0.177(8) Uani 1 1 d D U . . .
H1E_12 H -0.1134 -0.0789 0.8391 0.212 Uiso 1 1 calc R U . . .
C34E_12 C 0.5792(7) 0.3662(4) 0.7841(7) 0.111(6) Uani 1 1 d D U . . .
H34E_12 H 0.6025 0.3805 0.7794 0.133 Uiso 1 1 calc R U . . .
C1F_12 C -0.1111(8) -0.0347(6) 0.8222(10) 0.183(8) Uani 1 1 d D U . . .
H1F_12 H -0.1430 -0.0311 0.8234 0.219 Uiso 1 1 calc R U . . .
C34F_12 C 0.5373(7) 0.3748(4) 0.7991(7) 0.107(6) Uani 1 1 d D U . . .
H34F_12 H 0.5313 0.3952 0.8048 0.128 Uiso 1 1 calc R U . . .
C1G_12 C -0.0815(7) -0.0121(5) 0.8108(10) 0.171(8) Uani 1 1 d D U . . .
H1G_12 H -0.0923 0.0074 0.8042 0.206 Uiso 1 1 calc R U . . .
C34G_12 C 0.5032(6) 0.3541(4) 0.8063(6) 0.090(5) Uani 1 1 d D U . . .
H34G_12 H 0.4737 0.3597 0.8169 0.108 Uiso 1 1 calc R U . . .
N1_13 N 0.0421(6) -0.0574(4) 0.7234(6) 0.111(5) Uani 1 1 d D U . . .
C2_13 C 0.0368(6) -0.0352(4) 0.6866(6) 0.112(6) Uani 1 1 d D U . . .
C3_13 C -0.0037(7) -0.0195(4) 0.6818(7) 0.115(6) Uani 1 1 d D U . . .
H3_13 H -0.0289 -0.0244 0.7017 0.137 Uiso 1 1 calc R U . . .
C4_13 C -0.0069(7) 0.0033(4) 0.6478(7) 0.117(6) Uani 1 1 d D U . . .
H4_13 H -0.0343 0.0145 0.6446 0.141 Uiso 1 1 calc R U . . .
C5_13 C 0.0297(7) 0.0099(3) 0.6183(6) 0.113(5) Uani 1 1 d D U . . .
C6_13 C 0.0701(7) -0.0063(4) 0.6218(7) 0.112(6) Uani 1 1 d D U . . .
H6_13 H 0.0949 -0.0019 0.6009 0.134 Uiso 1 1 calc R U . . .
C7_13 C 0.0735(7) -0.0290(4) 0.6562(7) 0.109(6) Uani 1 1 d D U . . .
H7_13 H 0.1008 -0.0404 0.6592 0.131 Uiso 1 1 calc R U . . .
N8_13 N 0.0266(5) 0.0340(3) 0.5833(5) 0.111(5) Uani 1 1 d D U . . .
C9_13 C -0.0058(6) 0.0322(3) 0.5439(6) 0.121(6) Uani 1 1 d D U . . .
C10_13 C -0.0103(5) 0.0576(3) 0.5093(6) 0.121(6) Uani 1 1 d D U . . .
C11_13 C -0.0422(6) 0.0576(4) 0.4711(6) 0.118(6) Uani 1 1 d D U . . .
H11_13 H -0.0609 0.0406 0.4662 0.142 Uiso 1 1 calc R U . . .
C12_13 C -0.0482(6) 0.0816(4) 0.4395(7) 0.104(6) Uani 1 1 d D U . . .
H12_13 H -0.0711 0.0811 0.4139 0.125 Uiso 1 1 calc R U . . .
C13_13 C -0.0208(5) 0.1060(3) 0.4454(5) 0.103(5) Uani 1 1 d D U . . .
C14_13 C -0.0264(5) 0.1317(3) 0.4119(6) 0.109(6) Uani 1 1 d D U . . .
N15_13 N 0.0016(5) 0.1563(3) 0.4211(5) 0.107(5) Uani 1 1 d D U . . .
C16_13 C 0.0358(5) 0.1584(3) 0.4584(6) 0.118(6) Uani 1 1 d D U . . .
C17_13 C 0.0419(5) 0.1321(3) 0.4907(6) 0.122(6) Uani 1 1 d D U . . .
C18_13 C 0.0731(6) 0.1323(4) 0.5297(7) 0.126(6) Uani 1 1 d D U . . .
H18_13 H 0.0930 0.1488 0.5339 0.152 Uiso 1 1 calc R U . . .
C19_13 C 0.0762(7) 0.1089(4) 0.5629(7) 0.126(6) Uani 1 1 d D U . . .
H19_13 H 0.0968 0.1104 0.5906 0.152 Uiso 1 1 calc R U . . .
C20_13 C 0.0503(5) 0.0836(3) 0.5571(6) 0.119(6) Uani 1 1 d D U . . .
C21_13 C 0.0552(6) 0.0587(3) 0.5925(6) 0.115(6) Uani 1 1 d D U . . .
C22_13 C 0.0183(5) 0.0826(3) 0.5168(6) 0.121(6) Uani 1 1 d D U . . .
C23_13 C 0.0133(5) 0.1070(3) 0.4836(6) 0.114(5) Uani 1 1 d D U . . .
O24_13 O -0.0299(6) 0.0104(4) 0.5408(6) 0.139(6) Uani 1 1 d D U . . .
O25_13 O -0.0536(6) 0.1324(4) 0.3764(6) 0.140(6) Uani 1 1 d D U . . .
O26_13 O 0.0571(5) 0.1811(3) 0.4648(6) 0.125(6) Uani 1 1 d D U . . .
O27_13 O 0.0816(6) 0.0591(3) 0.6292(6) 0.130(6) Uani 1 1 d D U . . .
C28_13 C -0.0060(6) 0.1818(3) 0.3898(6) 0.105(5) Uani 1 1 d D U . . .
C29_13 C -0.0460(6) 0.1978(4) 0.3937(7) 0.104(6) Uani 1 1 d D U . . .
H29_13 H -0.0682 0.1917 0.4166 0.125 Uiso 1 1 calc R U . . .
C30_13 C -0.0537(6) 0.2224(4) 0.3647(6) 0.100(6) Uani 1 1 d D U . . .
H30_13 H -0.0810 0.2336 0.3680 0.120 Uiso 1 1 calc R U . . .
C31_13 C -0.0216(6) 0.2309(3) 0.3306(6) 0.101(5) Uani 1 1 d D U . . .
C32_13 C 0.0187(6) 0.2148(4) 0.3279(6) 0.093(5) Uani 1 1 d D U . . .
H32_13 H 0.0412 0.2211 0.3054 0.111 Uiso 1 1 calc R U . . .
C33_13 C 0.0271(6) 0.1901(4) 0.3566(6) 0.098(6) Uani 1 1 d D U . . .
H33_13 H 0.0546 0.1791 0.3538 0.118 Uiso 1 1 calc R U . . .
N34_13 N -0.0308(6) 0.2567(4) 0.3012(6) 0.106(5) Uani 1 1 d D U . . .
C1A_13 C 0.0430(7) -0.0845(4) 0.7123(7) 0.115(6) Uani 1 1 d D U . . .
H1A_13 H 0.0405 -0.0907 0.6785 0.138 Uiso 1 1 calc R U . . .
C34A_13 C -0.0352(6) 0.2557(4) 0.2548(7) 0.112(6) Uani 1 1 d D U . . .
H34A_13 H -0.0314 0.2371 0.2388 0.134 Uiso 1 1 calc R U . . .
C1B_13 C 0.0479(6) -0.1066(4) 0.7524(6) 0.129(6) Uani 1 1 d D U . . .
C34B_13 C -0.0458(6) 0.2818(4) 0.2239(7) 0.124(6) Uani 1 1 d D U . . .
N1C_13 N 0.0523(7) -0.0956(4) 0.7990(7) 0.142(6) Uani 1 1 d D U . . .
N34C_13 N -0.0523(6) 0.3068(4) 0.2499(7) 0.119(6) Uani 1 1 d D U . . .
C1D_13 C 0.0611(8) -0.1155(5) 0.8353(8) 0.151(7) Uani 1 1 d D U . . .
H1D_13 H 0.0638 -0.1086 0.8687 0.182 Uiso 1 1 calc R U . . .
C34D_13 C -0.0663(7) 0.3308(4) 0.2246(8) 0.137(7) Uani 1 1 d D U . . .
H34D_13 H -0.0718 0.3486 0.2424 0.164 Uiso 1 1 calc R U . . .
C1E_13 C 0.0665(8) -0.1454(5) 0.8265(8) 0.152(7) Uani 1 1 d D U . . .
H1E_13 H 0.0734 -0.1585 0.8533 0.183 Uiso 1 1 calc R U . . .
C34E_13 C -0.0730(8) 0.3307(6) 0.1738(8) 0.155(7) Uani 1 1 d D U . . .
H34E_13 H -0.0838 0.3479 0.1570 0.185 Uiso 1 1 calc R U . . .
C1F_13 C 0.0619(8) -0.1562(5) 0.7790(8) 0.146(7) Uani 1 1 d D U . . .
H1F_13 H 0.0659 -0.1767 0.7724 0.176 Uiso 1 1 calc R U . . .
C34F_13 C -0.0640(8) 0.3053(5) 0.1473(8) 0.158(8) Uani 1 1 d D U . . .
H34F_13 H -0.0674 0.3052 0.1121 0.190 Uiso 1 1 calc R U . . .
C1G_13 C 0.0512(7) -0.1366(4) 0.7409(7) 0.127(6) Uani 1 1 d D U . . .
H1G_13 H 0.0463 -0.1434 0.7078 0.153 Uiso 1 1 calc R U . . .
C34G_13 C -0.0499(8) 0.2799(5) 0.1722(7) 0.145(7) Uani 1 1 d D U . . .
H34G_13 H -0.0433 0.2621 0.1549 0.174 Uiso 1 1 calc R U . . .
N1_14 N 0.4844(6) -0.0245(3) 0.2501(5) 0.096(5) Uani 1 1 d D U . . .
C2_14 C 0.4896(6) -0.0046(3) 0.2905(6) 0.096(5) Uani 1 1 d D U . . .
C3_14 C 0.5295(6) 0.0113(4) 0.2992(6) 0.099(6) Uani 1 1 d D U . . .
H3_14 H 0.5542 0.0091 0.2773 0.118 Uiso 1 1 calc R U . . .
C4_14 C 0.5340(6) 0.0303(4) 0.3394(6) 0.102(6) Uani 1 1 d D U . . .
H4_14 H 0.5614 0.0412 0.3454 0.123 Uiso 1 1 calc R U . . .
C5_14 C 0.4973(6) 0.0331(3) 0.3706(5) 0.095(5) Uani 1 1 d D U . . .
C6_14 C 0.4563(6) 0.0178(3) 0.3615(6) 0.088(5) Uani 1 1 d D U . . .
H6_14 H 0.4313 0.0204 0.3828 0.106 Uiso 1 1 calc R U . . .
C7_14 C 0.4526(6) -0.0013(4) 0.3214(6) 0.097(5) Uani 1 1 d D U . . .
H7_14 H 0.4252 -0.0120 0.3149 0.116 Uiso 1 1 calc R U . . .
N8_14 N 0.5021(5) 0.0510(3) 0.4150(5) 0.086(4) Uani 1 1 d D U . . .
C9_14 C 0.5229(5) 0.0386(3) 0.4578(5) 0.094(5) Uani 1 1 d D U . . .
C10_14 C 0.5238(5) 0.0567(3) 0.5037(5) 0.095(5) Uani 1 1 d D U . . .
C11_14 C 0.5408(6) 0.0456(4) 0.5483(5) 0.094(5) Uani 1 1 d D U . . .
H11_14 H 0.5521 0.0259 0.5491 0.112 Uiso 1 1 calc R U . . .
C12_14 C 0.5420(6) 0.0619(3) 0.5917(6) 0.084(5) Uani 1 1 d D U . . .
H12_14 H 0.5534 0.0533 0.6218 0.101 Uiso 1 1 calc R U . . .
C13_14 C 0.5267(5) 0.0907(3) 0.5912(5) 0.084(5) Uani 1 1 d D U . . .
C14_14 C 0.5312(5) 0.1095(3) 0.6359(5) 0.090(5) Uani 1 1 d D U . . .
N15_14 N 0.5171(5) 0.1390(3) 0.6309(5) 0.094(4) Uani 1 1 d D U . . .
C16_14 C 0.4970(5) 0.1520(3) 0.5883(5) 0.096(5) Uani 1 1 d D U . . .
C17_14 C 0.4921(5) 0.1326(3) 0.5444(5) 0.096(5) Uani 1 1 d D U . . .
C18_14 C 0.4744(6) 0.1435(4) 0.5005(6) 0.106(6) Uani 1 1 d D U . . .
H18_14 H 0.4641 0.1635 0.4991 0.127 Uiso 1 1 calc R U . . .
C19_14 C 0.4712(6) 0.1262(3) 0.4581(6) 0.098(6) Uani 1 1 d D U . . .
H19_14 H 0.4580 0.1344 0.4285 0.118 Uiso 1 1 calc R U . . .
C20_14 C 0.4868(5) 0.0974(3) 0.4581(5) 0.093(5) Uani 1 1 d D U . . .
C21_14 C 0.4840(5) 0.0797(3) 0.4121(5) 0.089(5) Uani 1 1 d D U . . .
C22_14 C 0.5061(5) 0.0857(3) 0.5027(5) 0.086(5) Uani 1 1 d D U . . .
C23_14 C 0.5077(5) 0.1032(3) 0.5466(5) 0.087(5) Uani 1 1 d D U . . .
O24_14 O 0.5380(5) 0.0135(3) 0.4557(5) 0.105(5) Uani 1 1 d D U . . .
O25_14 O 0.5467(6) 0.1003(3) 0.6751(5) 0.119(5) Uani 1 1 d D U . . .
O26_14 O 0.4871(6) 0.1781(3) 0.5866(6) 0.138(6) Uani 1 1 d D U . . .
O27_14 O 0.4689(5) 0.0889(3) 0.3724(5) 0.106(5) Uani 1 1 d D U . . .
C28_14 C 0.5285(6) 0.1592(3) 0.6707(6) 0.105(5) Uani 1 1 d D U . . .
C29_14 C 0.5700(7) 0.1746(4) 0.6701(7) 0.117(6) Uani 1 1 d D U . . .
H29_14 H 0.5906 0.1711 0.6441 0.140 Uiso 1 1 calc R U . . .
C30_14 C 0.5810(6) 0.1948(4) 0.7071(6) 0.111(6) Uani 1 1 d D U . . .
H30_14 H 0.6091 0.2052 0.7066 0.133 Uiso 1 1 calc R U . . .
C31_14 C 0.5505(6) 0.1998(3) 0.7452(6) 0.100(5) Uani 1 1 d D U . . .
C32_14 C 0.5091(6) 0.1847(4) 0.7463(6) 0.095(5) Uani 1 1 d D U . . .
H32_14 H 0.4885 0.1882 0.7723 0.114 Uiso 1 1 calc R U . . .
C33_14 C 0.4982(6) 0.1643(4) 0.7091(6) 0.092(5) Uani 1 1 d D U . . .
H33_14 H 0.4701 0.1538 0.7097 0.111 Uiso 1 1 calc R U . . .
N34_14 N 0.5625(6) 0.2215(3) 0.7815(6) 0.097(5) Uani 1 1 d D U . . .
C1A_14 C 0.4997(7) -0.0511(4) 0.2531(6) 0.108(6) Uani 1 1 d D U . . .
H1A_14 H 0.5153 -0.0578 0.2825 0.129 Uiso 1 1 calc R U . . .
C34A_14 C 0.5736(6) 0.2129(4) 0.8257(7) 0.107(6) Uani 1 1 d D U . . .
H34A_14 H 0.5725 0.1925 0.8340 0.129 Uiso 1 1 calc R U . . .
C1B_14 C 0.4928(6) -0.0712(3) 0.2105(6) 0.115(6) Uani 1 1 d D U . . .
C34B_14 C 0.5882(6) 0.2348(4) 0.8634(6) 0.128(6) Uani 1 1 d D U . . .
N1C_14 N 0.4693(6) -0.0601(4) 0.1710(6) 0.118(6) Uani 1 1 d D U . . .
N34C_14 N 0.5888(6) 0.2635(4) 0.8489(6) 0.131(6) Uani 1 1 d D U . . .
C1D_14 C 0.4614(7) -0.0784(4) 0.1322(6) 0.119(6) Uani 1 1 d D U . . .
H1D_14 H 0.4438 -0.0712 0.1045 0.143 Uiso 1 1 calc R U . . .
C34D_14 C 0.6031(8) 0.2845(5) 0.8810(7) 0.138(7) Uani 1 1 d D U . . .
H34D_14 H 0.6036 0.3046 0.8704 0.165 Uiso 1 1 calc R U . . .
C1E_14 C 0.4776(7) -0.1073(4) 0.1306(7) 0.125(7) Uani 1 1 d D U . . .
H1E_14 H 0.4723 -0.1191 0.1018 0.150 Uiso 1 1 calc R U . . .
C34E_14 C 0.6170(8) 0.2775(5) 0.9292(8) 0.145(7) Uani 1 1 d D U . . .
H34E_14 H 0.6274 0.2926 0.9515 0.174 Uiso 1 1 calc R U . . .
C1F_14 C 0.5014(7) -0.1188(4) 0.1706(7) 0.120(6) Uani 1 1 d D U . . .
H1F_14 H 0.5123 -0.1387 0.1706 0.144 Uiso 1 1 calc R U . . .
C34F_14 C 0.6155(8) 0.2485(5) 0.9439(8) 0.151(7) Uani 1 1 d D U . . .
H34F_14 H 0.6246 0.2434 0.9770 0.181 Uiso 1 1 calc R U . . .
C1G_14 C 0.5088(7) -0.1002(4) 0.2115(7) 0.116(6) Uani 1 1 d D U . . .
H1G_14 H 0.5249 -0.1074 0.2401 0.139 Uiso 1 1 calc R U . . .
C34G_14 C 0.6012(8) 0.2264(5) 0.9114(7) 0.144(7) Uani 1 1 d D U . . .
H34G_14 H 0.6003 0.2063 0.9216 0.173 Uiso 1 1 calc R U . . .
N1_15 N 0.4697(6) 0.0340(4) 0.1838(6) 0.105(5) Uani 1 1 d D U . . .
C2_15 C 0.4394(6) 0.0552(4) 0.2031(6) 0.109(5) Uani 1 1 d D U . . .
C3_15 C 0.4015(6) 0.0633(4) 0.1738(7) 0.121(6) Uani 1 1 d D U . . .
H3_15 H 0.3966 0.0544 0.1421 0.145 Uiso 1 1 calc R U . . .
C4_15 C 0.3711(7) 0.0841(4) 0.1907(6) 0.118(6) Uani 1 1 d D U . . .
H4_15 H 0.3452 0.0893 0.1706 0.142 Uiso 1 1 calc R U . . .
C5_15 C 0.3784(6) 0.0975(3) 0.2372(6) 0.102(5) Uani 1 1 d D U . . .
C6_15 C 0.4156(6) 0.0892(4) 0.2655(7) 0.102(6) Uani 1 1 d D U . . .
H6_15 H 0.4206 0.0982 0.2972 0.123 Uiso 1 1 calc R U . . .
C7_15 C 0.4464(6) 0.0682(4) 0.2494(6) 0.108(6) Uani 1 1 d D U . . .
H7_15 H 0.4719 0.0627 0.2699 0.130 Uiso 1 1 calc R U . . .
N8_15 N 0.3474(5) 0.1209(3) 0.2501(5) 0.099(4) Uani 1 1 d D U . . .
C9_15 C 0.3056(5) 0.1119(3) 0.2690(6) 0.106(5) Uani 1 1 d D U . . .
C10_15 C 0.2707(5) 0.1347(3) 0.2780(5) 0.098(5) Uani 1 1 d D U . . .
C11_15 C 0.2284(6) 0.1265(4) 0.2945(7) 0.117(6) Uani 1 1 d D U . . .
H11_15 H 0.2219 0.1062 0.3007 0.140 Uiso 1 1 calc R U . . .
C12_15 C 0.1952(6) 0.1480(3) 0.3022(7) 0.115(6) Uani 1 1 d D U . . .
H12_15 H 0.1666 0.1425 0.3152 0.138 Uiso 1 1 calc R U . . .
C13_15 C 0.2039(5) 0.1774(3) 0.2908(6) 0.103(5) Uani 1 1 d D U . . .
C14_15 C 0.1674(5) 0.1996(3) 0.2941(6) 0.108(5) Uani 1 1 d D U . . .
N15_15 N 0.1784(5) 0.2288(3) 0.2801(5) 0.094(4) Uani 1 1 d D U . . .
C16_15 C 0.2202(5) 0.2392(3) 0.2636(6) 0.091(5) Uani 1 1 d D U . . .
C17_15 C 0.2561(5) 0.2165(3) 0.2606(5) 0.087(5) Uani 1 1 d D U . . .
C18_15 C 0.2985(5) 0.2240(4) 0.2442(6) 0.094(5) Uani 1 1 d D U . . .
H18_15 H 0.3049 0.2441 0.2359 0.113 Uiso 1 1 calc R U . . .
C19_15 C 0.3323(6) 0.2027(3) 0.2396(6) 0.092(5) Uani 1 1 d D U . . .
H19_15 H 0.3615 0.2085 0.2287 0.111 Uiso 1 1 calc R U . . .
C20_15 C 0.3246(5) 0.1731(3) 0.2504(5) 0.088(5) Uani 1 1 d D U . . .
C21_15 C 0.3600(5) 0.1505(3) 0.2413(5) 0.090(5) Uani 1 1 d D U . . .
C22_15 C 0.2814(5) 0.1646(3) 0.2676(5) 0.085(4) Uani 1 1 d D U . . .
C23_15 C 0.2471(5) 0.1866(3) 0.2736(5) 0.090(5) Uani 1 1 d D U . . .
O24_15 O 0.2995(6) 0.0860(3) 0.2803(6) 0.118(5) Uani 1 1 d D U . . .
O25_15 O 0.1299(5) 0.1936(3) 0.3095(7) 0.134(6) Uani 1 1 d D U . . .
O26_15 O 0.2263(5) 0.2648(3) 0.2510(5) 0.102(5) Uani 1 1 d D U . . .
O27_15 O 0.3995(5) 0.1564(3) 0.2300(5) 0.103(4) Uani 1 1 d D U . . .
C28_15 C 0.1422(5) 0.2503(3) 0.2860(6) 0.094(5) Uani 1 1 d D U . . .
C29_15 C 0.1090(6) 0.2556(4) 0.2492(7) 0.092(5) Uani 1 1 d D U . . .
H29_15 H 0.1100 0.2457 0.2181 0.111 Uiso 1 1 calc R U . . .
C30_15 C 0.0747(6) 0.2757(3) 0.2587(6) 0.083(5) Uani 1 1 d D U . . .
H30_15 H 0.0517 0.2797 0.2340 0.100 Uiso 1 1 calc R U . . .
C31_15 C 0.0739(5) 0.2899(3) 0.3044(6) 0.090(5) Uani 1 1 d D U . . .
C32_15 C 0.1077(5) 0.2846(4) 0.3406(7) 0.089(5) Uani 1 1 d D U . . .
H32_15 H 0.1071 0.2948 0.3715 0.107 Uiso 1 1 calc R U . . .
C33_15 C 0.1420(6) 0.2646(4) 0.3315(7) 0.095(5) Uani 1 1 d D U . . .
H33_15 H 0.1652 0.2608 0.3561 0.114 Uiso 1 1 calc R U . . .
N34_15 N 0.0388(5) 0.3104(3) 0.3132(6) 0.081(4) Uani 1 1 d D U . . .
C1A_15 C 0.5106(7) 0.0410(5) 0.1759(7) 0.110(6) Uani 1 1 d D U . . .
H1A_15 H 0.5201 0.0607 0.1829 0.132 Uiso 1 1 calc R U . . .
C34A_15 C 0.0500(6) 0.3372(4) 0.3246(7) 0.101(6) Uani 1 1 d D U . . .
H34A_15 H 0.0812 0.3429 0.3244 0.121 Uiso 1 1 calc R U . . .
C1B_15 C 0.5441(6) 0.0202(4) 0.1565(5) 0.105(5) Uani 1 1 d D U . . .
C34B_15 C 0.0152(6) 0.3590(4) 0.3381(6) 0.114(6) Uani 1 1 d D U . . .
N1C_15 N 0.5288(6) -0.0075(4) 0.1480(5) 0.097(5) Uani 1 1 d D U . . .
N34C_15 N -0.0273(6) 0.3482(4) 0.3397(7) 0.115(5) Uani 1 1 d D U . . .
C1D_15 C 0.5575(7) -0.0259(5) 0.1258(7) 0.121(6) Uani 1 1 d D U . . .
H1D_15 H 0.5466 -0.0450 0.1169 0.146 Uiso 1 1 calc R U . . .
C34D_15 C -0.0603(7) 0.3669(5) 0.3535(8) 0.122(6) Uani 1 1 d D U . . .
H34D_15 H -0.0906 0.3595 0.3547 0.147 Uiso 1 1 calc R U . . .
C1E_15 C 0.6024(7) -0.0190(5) 0.1148(7) 0.117(6) Uani 1 1 d D U . . .
H1E_15 H 0.6220 -0.0331 0.1003 0.140 Uiso 1 1 calc R U . . .
C34E_15 C -0.0533(7) 0.3960(5) 0.3660(9) 0.130(7) Uani 1 1 d D U . . .
H34E_15 H -0.0778 0.4082 0.3760 0.156 Uiso 1 1 calc R U . . .
C1F_15 C 0.6168(7) 0.0090(5) 0.1258(7) 0.126(6) Uani 1 1 d D U . . .
H1F_15 H 0.6473 0.0147 0.1190 0.151 Uiso 1 1 calc R U . . .
C34F_15 C -0.0095(7) 0.4071(4) 0.3635(9) 0.134(7) Uani 1 1 d D U . . .
H34F_15 H -0.0033 0.4273 0.3715 0.161 Uiso 1 1 calc R U . . .
C1G_15 C 0.5876(6) 0.0294(5) 0.1467(7) 0.111(6) Uani 1 1 d D U . . .
H1G_15 H 0.5973 0.0491 0.1540 0.133 Uiso 1 1 calc R U . . .
C34G_15 C 0.0252(7) 0.3884(4) 0.3490(8) 0.128(7) Uani 1 1 d D U . . .
H34G_15 H 0.0555 0.3956 0.3466 0.153 Uiso 1 1 calc R U . . .
P1_50 P 0.2578(6) 0.0368(4) 0.8887(7) 0.293(7) Uani 1 1 d D U . . .
F2_50 F 0.2176(8) 0.0319(7) 0.9269(9) 0.299(9) Uani 1 1 d D U . . .
F3_50 F 0.2889(9) 0.0529(7) 0.9320(9) 0.326(10) Uani 1 1 d D U . . .
F4_50 F 0.3013(8) 0.0418(7) 0.8523(10) 0.311(9) Uani 1 1 d D U . . .
F5_50 F 0.2311(9) 0.0204(6) 0.8424(9) 0.305(9) Uani 1 1 d D U . . .
F6_50 F 0.2376(8) 0.0686(5) 0.8697(9) 0.288(9) Uani 1 1 d D U . . .
F7_50 F 0.2778(10) 0.0040(5) 0.9053(11) 0.330(10) Uani 1 1 d D U . . .
P1_51 P -0.0907(5) -0.0965(3) 0.6679(6) 0.238(5) Uani 1 1 d D U . . .
F2_51 F -0.1198(7) -0.1040(4) 0.7174(8) 0.240(7) Uani 1 1 d D U . . .
F3_51 F -0.0440(6) -0.1058(5) 0.6968(10) 0.266(8) Uani 1 1 d D U . . .
F4_51 F -0.0622(7) -0.0913(5) 0.6169(8) 0.260(8) Uani 1 1 d D U . . .
F5_51 F -0.1388(6) -0.0887(4) 0.6380(8) 0.229(7) Uani 1 1 d D U . . .
F6_51 F -0.0983(7) -0.1314(3) 0.6483(9) 0.244(7) Uani 1 1 d D U . . .
F7_51 F -0.0852(7) -0.0625(3) 0.6857(9) 0.240(7) Uani 1 1 d D U . . .
P1_52 P 0.5023(7) 0.0729(3) 0.0189(5) 0.290(7) Uani 1 1 d D U . . .
F2_52 F 0.4765(9) 0.0556(5) -0.0270(7) 0.306(9) Uani 1 1 d D U . . .
F3_52 F 0.5497(8) 0.0734(5) -0.0115(9) 0.304(9) Uani 1 1 d D U . . .
F4_52 F 0.5273(9) 0.0874(5) 0.0678(7) 0.313(9) Uani 1 1 d D U . . .
F5_52 F 0.4530(8) 0.0707(6) 0.0447(10) 0.322(10) Uani 1 1 d D U . . .
F6_52 F 0.4896(11) 0.1050(4) -0.0033(9) 0.332(10) Uani 1 1 d D U . . .
F7_52 F 0.5168(10) 0.0408(4) 0.0425(7) 0.291(9) Uani 1 1 d D U . . .
S1_60 S 0.2062(4) 0.3487(2) 0.5836(4) 0.182(3) Uani 1 1 d D U . . .
O2_60 O 0.2112(8) 0.3806(3) 0.5846(8) 0.183(7) Uani 1 1 d D U . . .
O3_60 O 0.1787(7) 0.3341(4) 0.5458(7) 0.181(7) Uani 1 1 d D U . . .
C4_60 C 0.1751(8) 0.3404(6) 0.6400(7) 0.212(7) Uani 1 1 d D U . . .
F5_60 F 0.1989(7) 0.3520(5) 0.6782(7) 0.218(7) Uani 1 1 d D U . . .
F6_60 F 0.1327(8) 0.3499(6) 0.6323(9) 0.256(8) Uani 1 1 d D U . . .
F7_60 F 0.1730(9) 0.3119(5) 0.6495(8) 0.250(8) Uani 1 1 d D U . . .
N8_60 N 0.2566(5) 0.3329(5) 0.5855(9) 0.187(6) Uani 1 1 d D U . . .
S9_60 S 0.3018(4) 0.3476(2) 0.6121(4) 0.190(4) Uani 1 1 d D U . . .
O10_60 O 0.2902(8) 0.3692(4) 0.6484(7) 0.187(7) Uani 1 1 d D U . . .
O11_60 O 0.3357(7) 0.3250(4) 0.6200(8) 0.203(8) Uani 1 1 d D U . . .
C12_60 C 0.3292(8) 0.3692(5) 0.5635(8) 0.213(6) Uani 1 1 d D U . . .
F13_60 F 0.3000(8) 0.3906(5) 0.5515(8) 0.227(7) Uani 1 1 d D U . . .
F14_60 F 0.3687(7) 0.3788(5) 0.5803(8) 0.229(8) Uani 1 1 d D U . . .
F15_60 F 0.3331(8) 0.3519(5) 0.5237(8) 0.235(8) Uani 1 1 d D 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 N34C_12 2.085(17) . ?
Zn1 N1C_11 2.165(16) . ?
Zn1 N1_11 2.190(16) . ?
Zn1 N34C_14 2.199(17) . ?
Zn1 N34_14 2.206(17) . ?
Zn1 N34_12 2.234(15) . ?
Zn2 N34C_15 2.082(18) . ?
Zn2 N34C_13 2.143(18) . ?
Zn2 N34C_11 2.152(16) . ?
Zn2 N34_13 2.200(18) . ?
Zn2 N34_15 2.215(15) . ?
Zn2 N34_11 2.251(17) . ?
Zn3 N1C_14 2.122(16) . ?
Zn3 N34C_10 2.145(18) . ?
Zn3 N1_15 2.202(18) . ?
Zn3 N1C_15 2.225(17) . ?
Zn3 N1_14 2.275(16) . ?
Zn3 N34_10 2.277(18) . ?
Zn4 N1C_10 2.02(2) . ?
Zn4 N1C_13 2.077(18) . ?
Zn4 N1C_12 2.129(19) . ?
Zn4 N1_12 2.15(2) . ?
Zn4 N1_13 2.219(17) . ?
Zn4 N1_10 2.229(18) . ?
N1_10 C1A_10 1.249(16) . ?
N1_10 C2_10 1.420(11) . ?
C2_10 C3_10 1.393(12) . ?
C2_10 C7_10 1.394(12) . ?
C3_10 C4_10 1.379(10) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.397(14) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.387(14) . ?
C5_10 N8_10 1.446(11) . ?
C6_10 C7_10 1.389(10) . ?
C6_10 H6_10 0.9500 . ?
C7_10 H7_10 0.9500 . ?
N8_10 C9_10 1.405(12) . ?
N8_10 C21_10 1.411(12) . ?
C9_10 O24_10 1.215(13) . ?
C9_10 C10_10 1.476(8) . ?
C10_10 C11_10 1.377(12) . ?
C10_10 C22_10 1.423(11) . ?
C11_10 C12_10 1.389(10) . ?
C11_10 H11_10 0.9500 . ?
C12_10 C13_10 1.382(12) . ?
C12_10 H12_10 0.9500 . ?
C13_10 C23_10 1.413(11) . ?
C13_10 C14_10 1.478(8) . ?
C14_10 O25_10 1.220(13) . ?
C14_10 N15_10 1.398(12) . ?
N15_10 C16_10 1.396(12) . ?
N15_10 C28_10 1.435(10) . ?
C16_10 O26_10 1.221(12) . ?
C16_10 C17_10 1.479(8) . ?
C17_10 C18_10 1.372(12) . ?
C17_10 C23_10 1.412(11) . ?
C18_10 C19_10 1.388(10) . ?
C18_10 H18_10 0.9500 . ?
C19_10 C20_10 1.373(12) . ?
C19_10 H19_10 0.9500 . ?
C20_10 C22_10 1.420(11) . ?
C20_10 C21_10 1.476(8) . ?
C21_10 O27_10 1.213(12) . ?
C22_10 C23_10 1.406(16) . ?
C28_10 C29_10 1.384(14) . ?
C28_10 C33_10 1.387(14) . ?
C29_10 C30_10 1.382(10) . ?
C29_10 H29_10 0.9500 . ?
C30_10 C31_10 1.395(12) . ?
C30_10 H30_10 0.9500 . ?
C31_10 C32_10 1.394(12) . ?
C31_10 N34_10 1.416(11) . ?
C32_10 C33_10 1.384(10) . ?
C32_10 H32_10 0.9500 . ?
C33_10 H33_10 0.9500 . ?
N34_10 C34A_10 1.277(16) . ?
C1A_10 C1B_10 1.473(9) . ?
C1A_10 H1A_10 0.9500 . ?
C34A_10 C34B_10 1.477(9) . ?
C34A_10 H34A_10 0.9500 . ?
C1B_10 N1C_10 1.344(8) . ?
C1B_10 C1G_10 1.391(12) . ?
C34B_10 N34C_10 1.348(8) . ?
C34B_10 C34G_10 1.386(12) . ?
N1C_10 C1D_10 1.341(11) . ?
N34C_10 C34D_10 1.349(11) . ?
C1D_10 C1E_10 1.393(15) . ?
C1D_10 H1D_10 0.9500 . ?
C34D_10 C34E_10 1.390(15) . ?
C34D_10 H34D_10 0.9500 . ?
C1E_10 C1F_10 1.368(15) . ?
C1E_10 H1E_10 0.9500 . ?
C34E_10 C34F_10 1.373(15) . ?
C34E_10 H34E_10 0.9500 . ?
C1F_10 C1G_10 1.375(12) . ?
C1F_10 H1F_10 0.9500 . ?
C34F_10 C34G_10 1.379(12) . ?
C34F_10 H34F_10 0.9500 . ?
C1G_10 H1G_10 0.9500 . ?
C34G_10 H34G_10 0.9500 . ?
N1_11 C1A_11 1.274(16) . ?
N1_11 C2_11 1.425(11) . ?
C2_11 C7_11 1.386(12) . ?
C2_11 C3_11 1.387(12) . ?
C3_11 C4_11 1.385(10) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.383(13) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.399(13) . ?
C5_11 N8_11 1.442(10) . ?
C6_11 C7_11 1.387(10) . ?
C6_11 H6_11 0.9500 . ?
C7_11 H7_11 0.9500 . ?
N8_11 C21_11 1.402(12) . ?
N8_11 C9_11 1.403(12) . ?
C9_11 O24_11 1.206(12) . ?
C9_11 C10_11 1.480(8) . ?
C10_11 C11_11 1.382(11) . ?
C10_11 C22_11 1.415(11) . ?
C11_11 C12_11 1.379(10) . ?
C11_11 H11_11 0.9500 . ?
C12_11 C13_11 1.375(11) . ?
C12_11 H12_11 0.9500 . ?
C13_11 C23_11 1.409(11) . ?
C13_11 C14_11 1.474(8) . ?
C14_11 O25_11 1.234(12) . ?
C14_11 N15_11 1.396(12) . ?
N15_11 C16_11 1.396(12) . ?
N15_11 C28_11 1.446(10) . ?
C16_11 O26_11 1.199(12) . ?
C16_11 C17_11 1.476(8) . ?
C17_11 C18_11 1.372(11) . ?
C17_11 C23_11 1.415(11) . ?
C18_11 C19_11 1.385(10) . ?
C18_11 H18_11 0.9500 . ?
C19_11 C20_11 1.375(11) . ?
C19_11 H19_11 0.9500 . ?
C20_11 C22_11 1.412(11) . ?
C20_11 C21_11 1.476(8) . ?
C21_11 O27_11 1.222(12) . ?
C22_11 C23_11 1.413(15) . ?
C28_11 C29_11 1.382(14) . ?
C28_11 C33_11 1.385(14) . ?
C29_11 C30_11 1.384(10) . ?
C29_11 H29_11 0.9500 . ?
C30_11 C31_11 1.384(12) . ?
C30_11 H30_11 0.9500 . ?
C31_11 C32_11 1.386(12) . ?
C31_11 N34_11 1.413(11) . ?
C32_11 C33_11 1.384(10) . ?
C32_11 H32_11 0.9500 . ?
C33_11 H33_11 0.9500 . ?
N34_11 C34A_11 1.247(16) . ?
C1A_11 C1B_11 1.469(9) . ?
C1A_11 H1A_11 0.9500 . ?
C34A_11 C34B_11 1.469(9) . ?
C34A_11 H34A_11 0.9500 . ?
C1B_11 N1C_11 1.350(8) . ?
C1B_11 C1G_11 1.399(12) . ?
C34B_11 N34C_11 1.345(8) . ?
C34B_11 C34G_11 1.387(12) . ?
N1C_11 C1D_11 1.335(11) . ?
N34C_11 C34D_11 1.328(11) . ?
C1D_11 C1E_11 1.382(14) . ?
C1D_11 H1D_11 0.9500 . ?
C34D_11 C34E_11 1.389(14) . ?
C34D_11 H34D_11 0.9500 . ?
C1E_11 C1F_11 1.381(15) . ?
C1E_11 H1E_11 0.9500 . ?
C34E_11 C34F_11 1.374(14) . ?
C34E_11 H34E_11 0.9500 . ?
C1F_11 C1G_11 1.382(12) . ?
C1F_11 H1F_11 0.9500 . ?
C34F_11 C34G_11 1.378(12) . ?
C34F_11 H34F_11 0.9500 . ?
C1G_11 H1G_11 0.9500 . ?
C34G_11 H34G_11 0.9500 . ?
N1_12 C1A_12 1.281(17) . ?
N1_12 C2_12 1.418(11) . ?
C2_12 C3_12 1.390(12) . ?
C2_12 C7_12 1.393(12) . ?
C3_12 C4_12 1.384(10) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.387(14) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.381(14) . ?
C5_12 N8_12 1.442(10) . ?
C6_12 C7_12 1.384(10) . ?
C6_12 H6_12 0.9500 . ?
C7_12 H7_12 0.9500 . ?
N8_12 C21_12 1.400(12) . ?
N8_12 C9_12 1.408(12) . ?
C9_12 O24_12 1.217(12) . ?
C9_12 C10_12 1.470(8) . ?
C10_12 C11_12 1.375(11) . ?
C10_12 C22_12 1.416(11) . ?
C11_12 C12_12 1.382(10) . ?
C11_12 H11_12 0.9500 . ?
C12_12 C13_12 1.375(11) . ?
C12_12 H12_12 0.9500 . ?
C13_12 C23_12 1.418(11) . ?
C13_12 C14_12 1.469(8) . ?
C14_12 O25_12 1.212(12) . ?
C14_12 N15_12 1.402(11) . ?
N15_12 C16_12 1.414(11) . ?
N15_12 C28_12 1.440(10) . ?
C16_12 O26_12 1.223(12) . ?
C16_12 C17_12 1.474(8) . ?
C17_12 C18_12 1.369(11) . ?
C17_12 C23_12 1.411(11) . ?
C18_12 C19_12 1.390(10) . ?
C18_12 H18_12 0.9500 . ?
C19_12 C20_12 1.374(11) . ?
C19_12 H19_12 0.9500 . ?
C20_12 C22_12 1.422(11) . ?
C20_12 C21_12 1.476(8) . ?
C21_12 O27_12 1.222(12) . ?
C22_12 C23_12 1.422(15) . ?
C28_12 C29_12 1.396(13) . ?
C28_12 C33_12 1.397(13) . ?
C29_12 C30_12 1.386(10) . ?
C29_12 H29_12 0.9500 . ?
C30_12 C31_12 1.382(11) . ?
C30_12 H30_12 0.9500 . ?
C31_12 C32_12 1.385(11) . ?
C31_12 N34_12 1.407(10) . ?
C32_12 C33_12 1.382(10) . ?
C32_12 H32_12 0.9500 . ?
C33_12 H33_12 0.9500 . ?
N34_12 C34A_12 1.289(15) . ?
C1A_12 C1B_12 1.468(9) . ?
C1A_12 H1A_12 0.9500 . ?
C34A_12 C34B_12 1.471(9) . ?
C34A_12 H34A_12 0.9500 . ?
C1B_12 N1C_12 1.343(9) . ?
C1B_12 C1G_12 1.397(12) . ?
C34B_12 N34C_12 1.347(8) . ?
C34B_12 C34G_12 1.398(12) . ?
N1C_12 C1D_12 1.332(11) . ?
N34C_12 C34D_12 1.351(11) . ?
C1D_12 C1E_12 1.385(15) . ?
C1D_12 H1D_12 0.9500 . ?
C34D_12 C34E_12 1.374(14) . ?
C34D_12 H34D_12 0.9500 . ?
C1E_12 C1F_12 1.391(15) . ?
C1E_12 H1E_12 0.9500 . ?
C34E_12 C34F_12 1.359(14) . ?
C34E_12 H34E_12 0.9500 . ?
C1F_12 C1G_12 1.379(12) . ?
C1F_12 H1F_12 0.9500 . ?
C34F_12 C34G_12 1.384(12) . ?
C34F_12 H34F_12 0.9500 . ?
C1G_12 H1G_12 0.9500 . ?
C34G_12 H34G_12 0.9500 . ?
N1_13 C1A_13 1.259(16) . ?
N1_13 C2_13 1.413(11) . ?
C2_13 C3_13 1.385(12) . ?
C2_13 C7_13 1.397(12) . ?
C3_13 C4_13 1.380(10) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.383(14) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.394(14) . ?
C5_13 N8_13 1.438(10) . ?
C6_13 C7_13 1.382(10) . ?
C6_13 H6_13 0.9500 . ?
C7_13 H7_13 0.9500 . ?
N8_13 C9_13 1.406(12) . ?
N8_13 C21_13 1.415(12) . ?
C9_13 O24_13 1.212(12) . ?
C9_13 C10_13 1.480(8) . ?
C10_13 C11_13 1.370(11) . ?
C10_13 C22_13 1.416(11) . ?
C11_13 C12_13 1.385(10) . ?
C11_13 H11_13 0.9500 . ?
C12_13 C13_13 1.368(11) . ?
C12_13 H12_13 0.9500 . ?
C13_13 C23_13 1.415(11) . ?
C13_13 C14_13 1.476(8) . ?
C14_13 O25_13 1.227(12) . ?
C14_13 N15_13 1.398(12) . ?
N15_13 C16_13 1.403(12) . ?
N15_13 C28_13 1.438(10) . ?
C16_13 O26_13 1.210(12) . ?
C16_13 C17_13 1.480(8) . ?
C17_13 C18_13 1.374(12) . ?
C17_13 C23_13 1.415(11) . ?
C18_13 C19_13 1.383(10) . ?
C18_13 H18_13 0.9500 . ?
C19_13 C20_13 1.377(11) . ?
C19_13 H19_13 0.9500 . ?
C20_13 C22_13 1.415(11) . ?
C20_13 C21_13 1.478(8) . ?
C21_13 O27_13 1.238(12) . ?
C22_13 C23_13 1.424(16) . ?
C28_13 C29_13 1.384(14) . ?
C28_13 C33_13 1.388(14) . ?
C29_13 C30_13 1.373(10) . ?
C29_13 H29_13 0.9500 . ?
C30_13 C31_13 1.387(12) . ?
C30_13 H30_13 0.9500 . ?
C31_13 C32_13 1.389(12) . ?
C31_13 N34_13 1.429(11) . ?
C32_13 C33_13 1.376(10) . ?
C32_13 H32_13 0.9500 . ?
C33_13 H33_13 0.9500 . ?
N34_13 C34A_13 1.254(16) . ?
C1A_13 C1B_13 1.473(9) . ?
C1A_13 H1A_13 0.9500 . ?
C34A_13 C34B_13 1.469(9) . ?
C34A_13 H34A_13 0.9500 . ?
C1B_13 N1C_13 1.350(8) . ?
C1B_13 C1G_13 1.392(12) . ?
C34B_13 N34C_13 1.343(8) . ?
C34B_13 C34G_13 1.396(12) . ?
N1C_13 C1D_13 1.346(11) . ?
N34C_13 C34D_13 1.340(11) . ?
C1D_13 C1E_13 1.381(15) . ?
C1D_13 H1D_13 0.9500 . ?
C34D_13 C34E_13 1.376(15) . ?
C34D_13 H34D_13 0.9500 . ?
C1E_13 C1F_13 1.370(14) . ?
C1E_13 H1E_13 0.9500 . ?
C34E_13 C34F_13 1.377(15) . ?
C34E_13 H34E_13 0.9500 . ?
C1F_13 C1G_13 1.382(12) . ?
C1F_13 H1F_13 0.9500 . ?
C34F_13 C34G_13 1.384(12) . ?
C34F_13 H34F_13 0.9500 . ?
C1G_13 H1G_13 0.9500 . ?
C34G_13 H34G_13 0.9500 . ?
N1_14 C1A_14 1.285(15) . ?
N1_14 C2_14 1.413(11) . ?
C2_14 C3_14 1.387(12) . ?
C2_14 C7_14 1.391(12) . ?
C3_14 C4_14 1.384(10) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.388(13) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.401(13) . ?
C5_14 N8_14 1.443(10) . ?
C6_14 C7_14 1.383(10) . ?
C6_14 H6_14 0.9500 . ?
C7_14 H7_14 0.9500 . ?
N8_14 C21_14 1.401(11) . ?
N8_14 C9_14 1.405(11) . ?
C9_14 O24_14 1.215(12) . ?
C9_14 C10_14 1.480(8) . ?
C10_14 C11_14 1.380(11) . ?
C10_14 C22_14 1.408(11) . ?
C11_14 C12_14 1.380(10) . ?
C11_14 H11_14 0.9500 . ?
C12_14 C13_14 1.375(11) . ?
C12_14 H12_14 0.9500 . ?
C13_14 C23_14 1.424(11) . ?
C13_14 C14_14 1.474(8) . ?
C14_14 O25_14 1.211(12) . ?
C14_14 N15_14 1.399(12) . ?
N15_14 C16_14 1.403(12) . ?
N15_14 C28_14 1.441(10) . ?
C16_14 O26_14 1.215(12) . ?
C16_14 C17_14 1.473(8) . ?
C17_14 C18_14 1.371(11) . ?
C17_14 C23_14 1.404(11) . ?
C18_14 C19_14 1.381(10) . ?
C18_14 H18_14 0.9500 . ?
C19_14 C20_14 1.377(11) . ?
C19_14 H19_14 0.9500 . ?
C20_14 C22_14 1.417(11) . ?
C20_14 C21_14 1.473(8) . ?
C21_14 O27_14 1.219(12) . ?
C22_14 C23_14 1.420(15) . ?
C28_14 C29_14 1.399(14) . ?
C28_14 C33_14 1.399(14) . ?
C29_14 C30_14 1.383(10) . ?
C29_14 H29_14 0.9500 . ?
C30_14 C31_14 1.395(12) . ?
C30_14 H30_14 0.9500 . ?
C31_14 C32_14 1.394(12) . ?
C31_14 N34_14 1.422(11) . ?
C32_14 C33_14 1.390(10) . ?
C32_14 H32_14 0.9500 . ?
C33_14 H33_14 0.9500 . ?
N34_14 C34A_14 1.285(16) . ?
C1A_14 C1B_14 1.470(9) . ?
C1A_14 H1A_14 0.9500 . ?
C34A_14 C34B_14 1.470(9) . ?
C34A_14 H34A_14 0.9500 . ?
C1B_14 N1C_14 1.348(8) . ?
C1B_14 C1G_14 1.392(12) . ?
C34B_14 N34C_14 1.350(8) . ?
C34B_14 C34G_14 1.391(12) . ?
N1C_14 C1D_14 1.347(11) . ?
N34C_14 C34D_14 1.341(11) . ?
C1D_14 C1E_14 1.388(14) . ?
C1D_14 H1D_14 0.9500 . ?
C34D_14 C34E_14 1.385(14) . ?
C34D_14 H34D_14 0.9500 . ?
C1E_14 C1F_14 1.369(14) . ?
C1E_14 H1E_14 0.9500 . ?
C34E_14 C34F_14 1.371(15) . ?
C34E_14 H34E_14 0.9500 . ?
C1F_14 C1G_14 1.396(12) . ?
C1F_14 H1F_14 0.9500 . ?
C34F_14 C34G_14 1.382(12) . ?
C34F_14 H34F_14 0.9500 . ?
C1G_14 H1G_14 0.9500 . ?
C34G_14 H34G_14 0.9500 . ?
N1_15 C1A_15 1.261(16) . ?
N1_15 C2_15 1.416(11) . ?
C2_15 C7_15 1.386(12) . ?
C2_15 C3_15 1.393(12) . ?
C3_15 C4_15 1.379(10) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.402(14) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.367(13) . ?
C5_15 N8_15 1.440(10) . ?
C6_15 C7_15 1.386(10) . ?
C6_15 H6_15 0.9500 . ?
C7_15 H7_15 0.9500 . ?
N8_15 C9_15 1.401(12) . ?
N8_15 C21_15 1.405(12) . ?
C9_15 O24_15 1.222(12) . ?
C9_15 C10_15 1.475(8) . ?
C10_15 C11_15 1.380(11) . ?
C10_15 C22_15 1.414(11) . ?
C11_15 C12_15 1.391(10) . ?
C11_15 H11_15 0.9500 . ?
C12_15 C13_15 1.387(11) . ?
C12_15 H12_15 0.9500 . ?
C13_15 C23_15 1.422(11) . ?
C13_15 C14_15 1.472(8) . ?
C14_15 O25_15 1.217(12) . ?
C14_15 N15_15 1.407(12) . ?
N15_15 C16_15 1.397(12) . ?
N15_15 C28_15 1.450(10) . ?
C16_15 O26_15 1.216(12) . ?
C16_15 C17_15 1.473(8) . ?
C17_15 C18_15 1.375(11) . ?
C17_15 C23_15 1.418(11) . ?
C18_15 C19_15 1.389(10) . ?
C18_15 H18_15 0.9500 . ?
C19_15 C20_15 1.386(11) . ?
C19_15 H19_15 0.9500 . ?
C20_15 C22_15 1.412(11) . ?
C20_15 C21_15 1.480(8) . ?
C21_15 O27_15 1.234(12) . ?
C22_15 C23_15 1.423(15) . ?
C28_15 C33_15 1.385(14) . ?
C28_15 C29_15 1.389(13) . ?
C29_15 C30_15 1.381(10) . ?
C29_15 H29_15 0.9500 . ?
C30_15 C31_15 1.387(11) . ?
C30_15 H30_15 0.9500 . ?
C31_15 C32_15 1.389(12) . ?
C31_15 N34_15 1.408(10) . ?
C32_15 C33_15 1.378(10) . ?
C32_15 H32_15 0.9500 . ?
C33_15 H33_15 0.9500 . ?
N34_15 C34A_15 1.287(15) . ?
C1A_15 C1B_15 1.465(9) . ?
C1A_15 H1A_15 0.9500 . ?
C34A_15 C34B_15 1.470(9) . ?
C34A_15 H34A_15 0.9500 . ?
C1B_15 N1C_15 1.345(8) . ?
C1B_15 C1G_15 1.375(12) . ?
C34B_15 N34C_15 1.340(8) . ?
C34B_15 C34G_15 1.386(12) . ?
N1C_15 C1D_15 1.333(11) . ?
N34C_15 C34D_15 1.344(11) . ?
C1D_15 C1E_15 1.391(14) . ?
C1D_15 H1D_15 0.9500 . ?
C34D_15 C34E_15 1.368(14) . ?
C34D_15 H34D_15 0.9500 . ?
C1E_15 C1F_15 1.363(14) . ?
C1E_15 H1E_15 0.9500 . ?
C34E_15 C34F_15 1.379(14) . ?
C34E_15 H34E_15 0.9500 . ?
C1F_15 C1G_15 1.387(12) . ?
C1F_15 H1F_15 0.9500 . ?
C34F_15 C34G_15 1.386(12) . ?
C34F_15 H34F_15 0.9500 . ?
C1G_15 H1G_15 0.9500 . ?
C34G_15 H34G_15 0.9500 . ?
P1_50 F2_50 1.598(16) . ?
P1_50 F6_50 1.627(17) . ?
P1_50 F5_50 1.630(17) . ?
P1_50 F3_50 1.632(17) . ?
P1_50 F4_50 1.644(17) . ?
P1_50 F7_50 1.648(17) . ?
P1_51 F3_51 1.610(16) . ?
P1_51 F7_51 1.613(15) . ?
P1_51 F2_51 1.635(16) . ?
P1_51 F4_51 1.642(16) . ?
P1_51 F5_51 1.645(15) . ?
P1_51 F6_51 1.676(15) . ?
P1_52 F6_52 1.604(16) . ?
P1_52 F5_52 1.623(17) . ?
P1_52 F4_52 1.626(16) . ?
P1_52 F2_52 1.629(16) . ?
P1_52 F3_52 1.629(16) . ?
P1_52 F7_52 1.635(16) . ?
S1_60 O3_60 1.441(11) . ?
S1_60 O2_60 1.445(12) . ?
S1_60 N8_60 1.639(12) . ?
S1_60 C4_60 1.829(10) . ?
C4_60 F7_60 1.310(18) . ?
C4_60 F6_60 1.329(18) . ?
C4_60 F5_60 1.334(18) . ?
N8_60 S9_60 1.632(12) . ?
S9_60 O10_60 1.426(12) . ?
S9_60 O11_60 1.437(12) . ?
S9_60 C12_60 1.831(10) . ?
C12_60 F14_60 1.307(18) . ?
C12_60 F13_60 1.324(19) . ?
C12_60 F15_60 1.333(18) . ?

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
N34C_12 Zn1 N1C_11 97.7(6) . . ?
N34C_12 Zn1 N1_11 96.7(6) . . ?
N1C_11 Zn1 N1_11 79.2(6) . . ?
N34C_12 Zn1 N34C_14 92.2(7) . . ?
N1C_11 Zn1 N34C_14 93.8(7) . . ?
N1_11 Zn1 N34C_14 169.3(7) . . ?
N34C_12 Zn1 N34_14 162.4(6) . . ?
N1C_11 Zn1 N34_14 96.2(6) . . ?
N1_11 Zn1 N34_14 96.4(6) . . ?
N34C_14 Zn1 N34_14 76.2(6) . . ?
N34C_12 Zn1 N34_12 76.5(6) . . ?
N1C_11 Zn1 N34_12 171.3(6) . . ?
N1_11 Zn1 N34_12 94.9(5) . . ?
N34C_14 Zn1 N34_12 93.0(6) . . ?
N34_14 Zn1 N34_12 90.8(6) . . ?
N34C_15 Zn2 N34C_13 95.4(7) . . ?
N34C_15 Zn2 N34C_11 95.7(7) . . ?
N34C_13 Zn2 N34C_11 96.7(7) . . ?
N34C_15 Zn2 N34_13 167.1(7) . . ?
N34C_13 Zn2 N34_13 77.2(7) . . ?
N34C_11 Zn2 N34_13 95.7(7) . . ?
N34C_15 Zn2 N34_15 77.5(6) . . ?
N34C_13 Zn2 N34_15 91.8(6) . . ?
N34C_11 Zn2 N34_15 169.6(6) . . ?
N34_13 Zn2 N34_15 91.9(6) . . ?
N34C_15 Zn2 N34_11 91.7(7) . . ?
N34C_13 Zn2 N34_11 172.2(7) . . ?
N34C_11 Zn2 N34_11 79.3(6) . . ?
N34_13 Zn2 N34_11 96.4(6) . . ?
N34_15 Zn2 N34_11 92.9(6) . . ?
N1C_14 Zn3 N34C_10 99.5(8) . . ?
N1C_14 Zn3 N1_15 159.8(7) . . ?
N34C_10 Zn3 N1_15 95.2(7) . . ?
N1C_14 Zn3 N1C_15 87.8(7) . . ?
N34C_10 Zn3 N1C_15 97.4(7) . . ?
N1_15 Zn3 N1C_15 76.6(6) . . ?
N1C_14 Zn3 N1_14 75.4(6) . . ?
N34C_10 Zn3 N1_14 171.5(7) . . ?
N1_15 Zn3 N1_14 91.4(6) . . ?
N1C_15 Zn3 N1_14 89.3(6) . . ?
N1C_14 Zn3 N34_10 100.7(7) . . ?
N34C_10 Zn3 N34_10 76.6(7) . . ?
N1_15 Zn3 N34_10 96.1(6) . . ?
N1C_15 Zn3 N34_10 170.2(6) . . ?
N1_14 Zn3 N34_10 97.5(6) . . ?
N1C_10 Zn4 N1C_13 99.3(9) . . ?
N1C_10 Zn4 N1C_12 92.6(8) . . ?
N1C_13 Zn4 N1C_12 94.7(8) . . ?
N1C_10 Zn4 N1_12 90.6(9) . . ?
N1C_13 Zn4 N1_12 167.0(8) . . ?
N1C_12 Zn4 N1_12 76.3(8) . . ?
N1C_10 Zn4 N1_13 172.5(8) . . ?
N1C_13 Zn4 N1_13 77.0(7) . . ?
N1C_12 Zn4 N1_13 94.2(7) . . ?
N1_12 Zn4 N1_13 94.1(7) . . ?
N1C_10 Zn4 N1_10 81.7(8) . . ?
N1C_13 Zn4 N1_10 95.3(7) . . ?
N1C_12 Zn4 N1_10 169.2(7) . . ?
N1_12 Zn4 N1_10 94.5(7) . . ?
N1_13 Zn4 N1_10 92.0(6) . . ?
C1A_10 N1_10 C2_10 119.2(17) . . ?
C1A_10 N1_10 Zn4 106.4(13) . . ?
C2_10 N1_10 Zn4 134.4(13) . . ?
C3_10 C2_10 C7_10 121.8(14) . . ?
C3_10 C2_10 N1_10 117.4(14) . . ?
C7_10 C2_10 N1_10 120.6(15) . . ?
C4_10 C3_10 C2_10 119.0(16) . . ?
C4_10 C3_10 H3_10 120.5 . . ?
C2_10 C3_10 H3_10 120.5 . . ?
C3_10 C4_10 C5_10 119.5(16) . . ?
C3_10 C4_10 H4_10 120.2 . . ?
C5_10 C4_10 H4_10 120.2 . . ?
C6_10 C5_10 C4_10 121.1(14) . . ?
C6_10 C5_10 N8_10 120.7(14) . . ?
C4_10 C5_10 N8_10 118.1(14) . . ?
C5_10 C6_10 C7_10 119.7(16) . . ?
C5_10 C6_10 H6_10 120.2 . . ?
C7_10 C6_10 H6_10 120.2 . . ?
C6_10 C7_10 C2_10 118.6(16) . . ?
C6_10 C7_10 H7_10 120.7 . . ?
C2_10 C7_10 H7_10 120.7 . . ?
C9_10 N8_10 C21_10 126.4(13) . . ?
C9_10 N8_10 C5_10 117.8(12) . . ?
C21_10 N8_10 C5_10 115.8(12) . . ?
O24_10 C9_10 N8_10 121.0(15) . . ?
O24_10 C9_10 C10_10 121.5(15) . . ?
N8_10 C9_10 C10_10 117.5(13) . . ?
C11_10 C10_10 C22_10 120.9(13) . . ?
C11_10 C10_10 C9_10 121.0(13) . . ?
C22_10 C10_10 C9_10 118.1(13) . . ?
C10_10 C11_10 C12_10 119.9(16) . . ?
C10_10 C11_10 H11_10 120.1 . . ?
C12_10 C11_10 H11_10 120.1 . . ?
C13_10 C12_10 C11_10 120.7(16) . . ?
C13_10 C12_10 H12_10 119.7 . . ?
C11_10 C12_10 H12_10 119.7 . . ?
C12_10 C13_10 C23_10 120.5(13) . . ?
C12_10 C13_10 C14_10 120.0(13) . . ?
C23_10 C13_10 C14_10 119.5(14) . . ?
O25_10 C14_10 N15_10 118.3(15) . . ?
O25_10 C14_10 C13_10 124.1(15) . . ?
N15_10 C14_10 C13_10 117.6(13) . . ?
C16_10 N15_10 C14_10 125.0(13) . . ?
C16_10 N15_10 C28_10 117.1(12) . . ?
C14_10 N15_10 C28_10 117.9(12) . . ?
O26_10 C16_10 N15_10 119.4(14) . . ?
O26_10 C16_10 C17_10 123.9(14) . . ?
N15_10 C16_10 C17_10 116.6(13) . . ?
C18_10 C17_10 C23_10 119.7(13) . . ?
C18_10 C17_10 C16_10 119.9(13) . . ?
C23_10 C17_10 C16_10 120.4(13) . . ?
C17_10 C18_10 C19_10 120.7(16) . . ?
C17_10 C18_10 H18_10 119.7 . . ?
C19_10 C18_10 H18_10 119.7 . . ?
C20_10 C19_10 C18_10 120.9(16) . . ?
C20_10 C19_10 H19_10 119.5 . . ?
C18_10 C19_10 H19_10 119.5 . . ?
C19_10 C20_10 C22_10 119.9(13) . . ?
C19_10 C20_10 C21_10 119.8(13) . . ?
C22_10 C20_10 C21_10 120.2(13) . . ?
O27_10 C21_10 N8_10 119.1(14) . . ?
O27_10 C21_10 C20_10 125.6(15) . . ?
N8_10 C21_10 C20_10 115.3(13) . . ?
C23_10 C22_10 C20_10 118.7(13) . . ?
C23_10 C22_10 C10_10 118.8(13) . . ?
C20_10 C22_10 C10_10 122.5(13) . . ?
C22_10 C23_10 C17_10 120.0(13) . . ?
C22_10 C23_10 C13_10 119.1(13) . . ?
C17_10 C23_10 C13_10 120.9(13) . . ?
C29_10 C28_10 C33_10 122.3(14) . . ?
C29_10 C28_10 N15_10 118.9(14) . . ?
C33_10 C28_10 N15_10 118.8(14) . . ?
C30_10 C29_10 C28_10 118.6(16) . . ?
C30_10 C29_10 H29_10 120.7 . . ?
C28_10 C29_10 H29_10 120.7 . . ?
C29_10 C30_10 C31_10 119.4(16) . . ?
C29_10 C30_10 H30_10 120.3 . . ?
C31_10 C30_10 H30_10 120.3 . . ?
C32_10 C31_10 C30_10 121.9(14) . . ?
C32_10 C31_10 N34_10 119.8(14) . . ?
C30_10 C31_10 N34_10 118.3(14) . . ?
C33_10 C32_10 C31_10 118.3(16) . . ?
C33_10 C32_10 H32_10 120.9 . . ?
C31_10 C32_10 H32_10 120.9 . . ?
C32_10 C33_10 C28_10 119.6(16) . . ?
C32_10 C33_10 H33_10 120.2 . . ?
C28_10 C33_10 H33_10 120.2 . . ?
C34A_10 N34_10 C31_10 121.0(16) . . ?
C34A_10 N34_10 Zn3 111.3(12) . . ?
C31_10 N34_10 Zn3 127.6(12) . . ?
N1_10 C1A_10 C1B_10 121.8(19) . . ?
N1_10 C1A_10 H1A_10 119.1 . . ?
C1B_10 C1A_10 H1A_10 119.1 . . ?
N34_10 C34A_10 C34B_10 119.7(17) . . ?
N34_10 C34A_10 H34A_10 120.1 . . ?
C34B_10 C34A_10 H34A_10 120.1 . . ?
N1C_10 C1B_10 C1G_10 123.8(16) . . ?
N1C_10 C1B_10 C1A_10 119.0(17) . . ?
C1G_10 C1B_10 C1A_10 117.1(17) . . ?
N34C_10 C34B_10 C34G_10 121.6(15) . . ?
N34C_10 C34B_10 C34A_10 117.9(16) . . ?
C34G_10 C34B_10 C34A_10 120.5(16) . . ?
C1D_10 N1C_10 C1B_10 117.7(18) . . ?
C1D_10 N1C_10 Zn4 131.3(18) . . ?
C1B_10 N1C_10 Zn4 111.0(14) . . ?
C34B_10 N34C_10 C34D_10 119.2(16) . . ?
C34B_10 N34C_10 Zn3 113.9(13) . . ?
C34D_10 N34C_10 Zn3 126.2(15) . . ?
N1C_10 C1D_10 C1E_10 123(2) . . ?
N1C_10 C1D_10 H1D_10 118.7 . . ?
C1E_10 C1D_10 H1D_10 118.7 . . ?
N34C_10 C34D_10 C34E_10 121.5(18) . . ?
N34C_10 C34D_10 H34D_10 119.2 . . ?
C34E_10 C34D_10 H34D_10 119.2 . . ?
C1F_10 C1E_10 C1D_10 118(2) . . ?
C1F_10 C1E_10 H1E_10 121.2 . . ?
C1D_10 C1E_10 H1E_10 121.2 . . ?
C34F_10 C34E_10 C34D_10 118.8(19) . . ?
C34F_10 C34E_10 H34E_10 120.6 . . ?
C34D_10 C34E_10 H34E_10 120.6 . . ?
C1E_10 C1F_10 C1G_10 122(2) . . ?
C1E_10 C1F_10 H1F_10 119.1 . . ?
C1G_10 C1F_10 H1F_10 119.1 . . ?
C34E_10 C34F_10 C34G_10 120.1(19) . . ?
C34E_10 C34F_10 H34F_10 120.0 . . ?
C34G_10 C34F_10 H34F_10 120.0 . . ?
C1F_10 C1G_10 C1B_10 116.3(18) . . ?
C1F_10 C1G_10 H1G_10 121.8 . . ?
C1B_10 C1G_10 H1G_10 121.8 . . ?
C34F_10 C34G_10 C34B_10 118.7(17) . . ?
C34F_10 C34G_10 H34G_10 120.6 . . ?
C34B_10 C34G_10 H34G_10 120.6 . . ?
C1A_11 N1_11 C2_11 120.7(15) . . ?
C1A_11 N1_11 Zn1 109.6(12) . . ?
C2_11 N1_11 Zn1 129.6(12) . . ?
C7_11 C2_11 C3_11 119.6(14) . . ?
C7_11 C2_11 N1_11 119.4(14) . . ?
C3_11 C2_11 N1_11 121.0(14) . . ?
C4_11 C3_11 C2_11 121.5(15) . . ?
C4_11 C3_11 H3_11 119.2 . . ?
C2_11 C3_11 H3_11 119.2 . . ?
C5_11 C4_11 C3_11 118.4(15) . . ?
C5_11 C4_11 H4_11 120.8 . . ?
C3_11 C4_11 H4_11 120.8 . . ?
C4_11 C5_11 C6_11 120.9(13) . . ?
C4_11 C5_11 N8_11 118.4(13) . . ?
C6_11 C5_11 N8_11 120.6(13) . . ?
C7_11 C6_11 C5_11 119.6(15) . . ?
C7_11 C6_11 H6_11 120.2 . . ?
C5_11 C6_11 H6_11 120.2 . . ?
C2_11 C7_11 C6_11 119.8(15) . . ?
C2_11 C7_11 H7_11 120.1 . . ?
C6_11 C7_11 H7_11 120.1 . . ?
C21_11 N8_11 C9_11 126.2(12) . . ?
C21_11 N8_11 C5_11 114.8(11) . . ?
C9_11 N8_11 C5_11 118.8(12) . . ?
O24_11 C9_11 N8_11 120.8(14) . . ?
O24_11 C9_11 C10_11 124.1(14) . . ?
N8_11 C9_11 C10_11 115.1(12) . . ?
C11_11 C10_11 C22_11 120.3(13) . . ?
C11_11 C10_11 C9_11 119.4(12) . . ?
C22_11 C10_11 C9_11 120.3(12) . . ?
C12_11 C11_11 C10_11 118.8(15) . . ?
C12_11 C11_11 H11_11 120.6 . . ?
C10_11 C11_11 H11_11 120.6 . . ?
C13_11 C12_11 C11_11 122.5(15) . . ?
C13_11 C12_11 H12_11 118.8 . . ?
C11_11 C12_11 H12_11 118.8 . . ?
C12_11 C13_11 C23_11 120.2(13) . . ?
C12_11 C13_11 C14_11 120.9(12) . . ?
C23_11 C13_11 C14_11 118.9(12) . . ?
O25_11 C14_11 N15_11 120.9(13) . . ?
O25_11 C14_11 C13_11 122.2(13) . . ?
N15_11 C14_11 C13_11 116.9(12) . . ?
C16_11 N15_11 C14_11 126.4(12) . . ?
C16_11 N15_11 C28_11 117.4(11) . . ?
C14_11 N15_11 C28_11 116.2(11) . . ?
O26_11 C16_11 N15_11 120.0(13) . . ?
O26_11 C16_11 C17_11 123.9(14) . . ?
N15_11 C16_11 C17_11 116.0(12) . . ?
C18_11 C17_11 C23_11 119.9(13) . . ?
C18_11 C17_11 C16_11 120.6(13) . . ?
C23_11 C17_11 C16_11 119.5(12) . . ?
C17_11 C18_11 C19_11 121.6(15) . . ?
C17_11 C18_11 H18_11 119.2 . . ?
C19_11 C18_11 H18_11 119.2 . . ?
C20_11 C19_11 C18_11 118.8(15) . . ?
C20_11 C19_11 H19_11 120.6 . . ?
C18_11 C19_11 H19_11 120.6 . . ?
C19_11 C20_11 C22_11 122.5(13) . . ?
C19_11 C20_11 C21_11 119.3(13) . . ?
C22_11 C20_11 C21_11 118.1(12) . . ?
O27_11 C21_11 N8_11 119.3(13) . . ?
O27_11 C21_11 C20_11 123.2(13) . . ?
N8_11 C21_11 C20_11 117.6(12) . . ?
C20_11 C22_11 C23_11 117.3(12) . . ?
C20_11 C22_11 C10_11 122.4(13) . . ?
C23_11 C22_11 C10_11 120.2(12) . . ?
C13_11 C23_11 C22_11 117.9(12) . . ?
C13_11 C23_11 C17_11 122.3(13) . . ?
C22_11 C23_11 C17_11 119.8(12) . . ?
C29_11 C28_11 C33_11 120.8(14) . . ?
C29_11 C28_11 N15_11 118.7(14) . . ?
C33_11 C28_11 N15_11 120.4(14) . . ?
C28_11 C29_11 C30_11 118.4(15) . . ?
C28_11 C29_11 H29_11 120.8 . . ?
C30_11 C29_11 H29_11 120.8 . . ?
C29_11 C30_11 C31_11 122.6(16) . . ?
C29_11 C30_11 H30_11 118.7 . . ?
C31_11 C30_11 H30_11 118.7 . . ?
C30_11 C31_11 C32_11 117.1(14) . . ?
C30_11 C31_11 N34_11 120.3(14) . . ?
C32_11 C31_11 N34_11 122.5(15) . . ?
C33_11 C32_11 C31_11 122.1(16) . . ?
C33_11 C32_11 H32_11 119.0 . . ?
C31_11 C32_11 H32_11 119.0 . . ?
C32_11 C33_11 C28_11 118.9(16) . . ?
C32_11 C33_11 H33_11 120.6 . . ?
C28_11 C33_11 H33_11 120.6 . . ?
C34A_11 N34_11 C31_11 124.1(16) . . ?
C34A_11 N34_11 Zn2 107.9(13) . . ?
C31_11 N34_11 Zn2 128.0(12) . . ?
N1_11 C1A_11 C1B_11 123.3(17) . . ?
N1_11 C1A_11 H1A_11 118.4 . . ?
C1B_11 C1A_11 H1A_11 118.4 . . ?
N34_11 C34A_11 C34B_11 123.8(18) . . ?
N34_11 C34A_11 H34A_11 118.1 . . ?
C34B_11 C34A_11 H34A_11 118.1 . . ?
N1C_11 C1B_11 C1G_11 125.3(15) . . ?
N1C_11 C1B_11 C1A_11 116.6(15) . . ?
C1G_11 C1B_11 C1A_11 118.1(15) . . ?
N34C_11 C34B_11 C34G_11 120.6(15) . . ?
N34C_11 C34B_11 C34A_11 118.6(15) . . ?
C34G_11 C34B_11 C34A_11 120.8(15) . . ?
C1D_11 N1C_11 C1B_11 117.6(15) . . ?
C1D_11 N1C_11 Zn1 130.8(14) . . ?
C1B_11 N1C_11 Zn1 111.2(12) . . ?
C34D_11 N34C_11 C34B_11 122.4(15) . . ?
C34D_11 N34C_11 Zn2 127.2(14) . . ?
C34B_11 N34C_11 Zn2 110.3(12) . . ?
N1C_11 C1D_11 C1E_11 120.3(18) . . ?
N1C_11 C1D_11 H1D_11 119.9 . . ?
C1E_11 C1D_11 H1D_11 119.9 . . ?
N34C_11 C34D_11 C34E_11 119.4(17) . . ?
N34C_11 C34D_11 H34D_11 120.3 . . ?
C34E_11 C34D_11 H34D_11 120.3 . . ?
C1F_11 C1E_11 C1D_11 122.2(19) . . ?
C1F_11 C1E_11 H1E_11 118.9 . . ?
C1D_11 C1E_11 H1E_11 118.9 . . ?
C34F_11 C34E_11 C34D_11 118.8(17) . . ?
C34F_11 C34E_11 H34E_11 120.6 . . ?
C34D_11 C34E_11 H34E_11 120.6 . . ?
C1E_11 C1F_11 C1G_11 118.5(18) . . ?
C1E_11 C1F_11 H1F_11 120.7 . . ?
C1G_11 C1F_11 H1F_11 120.7 . . ?
C34E_11 C34F_11 C34G_11 121.6(18) . . ?
C34E_11 C34F_11 H34F_11 119.2 . . ?
C34G_11 C34F_11 H34F_11 119.2 . . ?
C1F_11 C1G_11 C1B_11 116.1(17) . . ?
C1F_11 C1G_11 H1G_11 121.9 . . ?
C1B_11 C1G_11 H1G_11 121.9 . . ?
C34F_11 C34G_11 C34B_11 117.2(17) . . ?
C34F_11 C34G_11 H34G_11 121.4 . . ?
C34B_11 C34G_11 H34G_11 121.4 . . ?
C1A_12 N1_12 C2_12 119.6(17) . . ?
C1A_12 N1_12 Zn4 114.0(13) . . ?
C2_12 N1_12 Zn4 126.1(14) . . ?
C3_12 C2_12 C7_12 119.7(14) . . ?
C3_12 C2_12 N1_12 118.0(15) . . ?
C7_12 C2_12 N1_12 122.3(15) . . ?
C4_12 C3_12 C2_12 120.9(16) . . ?
C4_12 C3_12 H3_12 119.6 . . ?
C2_12 C3_12 H3_12 119.6 . . ?
C3_12 C4_12 C5_12 119.2(16) . . ?
C3_12 C4_12 H4_12 120.4 . . ?
C5_12 C4_12 H4_12 120.4 . . ?
C6_12 C5_12 C4_12 120.1(14) . . ?
C6_12 C5_12 N8_12 122.2(14) . . ?
C4_12 C5_12 N8_12 117.7(14) . . ?
C5_12 C6_12 C7_12 121.1(16) . . ?
C5_12 C6_12 H6_12 119.5 . . ?
C7_12 C6_12 H6_12 119.5 . . ?
C6_12 C7_12 C2_12 119.0(16) . . ?
C6_12 C7_12 H7_12 120.5 . . ?
C2_12 C7_12 H7_12 120.5 . . ?
C21_12 N8_12 C9_12 126.2(12) . . ?
C21_12 N8_12 C5_12 117.9(12) . . ?
C9_12 N8_12 C5_12 115.6(11) . . ?
O24_12 C9_12 N8_12 120.1(13) . . ?
O24_12 C9_12 C10_12 123.3(14) . . ?
N8_12 C9_12 C10_12 116.4(12) . . ?
C11_12 C10_12 C22_12 120.4(12) . . ?
C11_12 C10_12 C9_12 119.9(12) . . ?
C22_12 C10_12 C9_12 119.6(12) . . ?
C10_12 C11_12 C12_12 121.5(15) . . ?
C10_12 C11_12 H11_12 119.3 . . ?
C12_12 C11_12 H11_12 119.3 . . ?
C13_12 C12_12 C11_12 119.8(15) . . ?
C13_12 C12_12 H12_12 120.1 . . ?
C11_12 C12_12 H12_12 120.1 . . ?
C12_12 C13_12 C23_12 120.9(12) . . ?
C12_12 C13_12 C14_12 120.1(12) . . ?
C23_12 C13_12 C14_12 119.0(12) . . ?
O25_12 C14_12 N15_12 118.6(12) . . ?
O25_12 C14_12 C13_12 124.5(13) . . ?
N15_12 C14_12 C13_12 116.9(12) . . ?
C14_12 N15_12 C16_12 126.2(11) . . ?
C14_12 N15_12 C28_12 116.9(11) . . ?
C16_12 N15_12 C28_12 116.5(11) . . ?
O26_12 C16_12 N15_12 120.0(13) . . ?
O26_12 C16_12 C17_12 124.6(13) . . ?
N15_12 C16_12 C17_12 115.4(12) . . ?
C18_12 C17_12 C23_12 120.5(12) . . ?
C18_12 C17_12 C16_12 119.3(12) . . ?
C23_12 C17_12 C16_12 120.2(12) . . ?
C17_12 C18_12 C19_12 120.3(15) . . ?
C17_12 C18_12 H18_12 119.8 . . ?
C19_12 C18_12 H18_12 119.8 . . ?
C20_12 C19_12 C18_12 122.0(15) . . ?
C20_12 C19_12 H19_12 119.0 . . ?
C18_12 C19_12 H19_12 119.0 . . ?
C19_12 C20_12 C22_12 118.6(12) . . ?
C19_12 C20_12 C21_12 121.8(12) . . ?
C22_12 C20_12 C21_12 119.5(12) . . ?
O27_12 C21_12 N8_12 120.0(13) . . ?
O27_12 C21_12 C20_12 123.7(13) . . ?
N8_12 C21_12 C20_12 116.3(12) . . ?
C10_12 C22_12 C20_12 121.8(12) . . ?
C10_12 C22_12 C23_12 118.4(12) . . ?
C20_12 C22_12 C23_12 119.8(12) . . ?
C17_12 C23_12 C13_12 122.2(12) . . ?
C17_12 C23_12 C22_12 118.8(12) . . ?
C13_12 C23_12 C22_12 119.0(11) . . ?
C29_12 C28_12 C33_12 121.1(13) . . ?
C29_12 C28_12 N15_12 122.1(13) . . ?
C33_12 C28_12 N15_12 116.8(12) . . ?
C30_12 C29_12 C28_12 118.6(14) . . ?
C30_12 C29_12 H29_12 120.7 . . ?
C28_12 C29_12 H29_12 120.7 . . ?
C31_12 C30_12 C29_12 120.6(14) . . ?
C31_12 C30_12 H30_12 119.7 . . ?
C29_12 C30_12 H30_12 119.7 . . ?
C30_12 C31_12 C32_12 120.4(13) . . ?
C30_12 C31_12 N34_12 120.9(13) . . ?
C32_12 C31_12 N34_12 118.7(13) . . ?
C33_12 C32_12 C31_12 120.3(14) . . ?
C33_12 C32_12 H32_12 119.9 . . ?
C31_12 C32_12 H32_12 119.9 . . ?
C32_12 C33_12 C28_12 119.0(14) . . ?
C32_12 C33_12 H33_12 120.5 . . ?
C28_12 C33_12 H33_12 120.5 . . ?
C34A_12 N34_12 C31_12 120.1(14) . . ?
C34A_12 N34_12 Zn1 111.9(11) . . ?
C31_12 N34_12 Zn1 127.9(11) . . ?
N1_12 C1A_12 C1B_12 118.8(18) . . ?
N1_12 C1A_12 H1A_12 120.6 . . ?
C1B_12 C1A_12 H1A_12 120.6 . . ?
N34_12 C34A_12 C34B_12 119.4(15) . . ?
N34_12 C34A_12 H34A_12 120.3 . . ?
C34B_12 C34A_12 H34A_12 120.3 . . ?
N1C_12 C1B_12 C1G_12 124.6(16) . . ?
N1C_12 C1B_12 C1A_12 114.4(17) . . ?
C1G_12 C1B_12 C1A_12 121.0(17) . . ?
N34C_12 C34B_12 C34G_12 123.8(14) . . ?
N34C_12 C34B_12 C34A_12 115.1(14) . . ?
C34G_12 C34B_12 C34A_12 121.0(14) . . ?
C1D_12 N1C_12 C1B_12 115.7(17) . . ?
C1D_12 N1C_12 Zn4 129.0(17) . . ?
C1B_12 N1C_12 Zn4 114.7(13) . . ?
C34B_12 N34C_12 C34D_12 116.9(15) . . ?
C34B_12 N34C_12 Zn1 117.1(11) . . ?
C34D_12 N34C_12 Zn1 126.1(13) . . ?
N1C_12 C1D_12 C1E_12 125(2) . . ?
N1C_12 C1D_12 H1D_12 117.6 . . ?
C1E_12 C1D_12 H1D_12 117.6 . . ?
N34C_12 C34D_12 C34E_12 122.9(17) . . ?
N34C_12 C34D_12 H34D_12 118.5 . . ?
C34E_12 C34D_12 H34D_12 118.5 . . ?
C1D_12 C1E_12 C1F_12 118.0(19) . . ?
C1D_12 C1E_12 H1E_12 121.0 . . ?
C1F_12 C1E_12 H1E_12 121.0 . . ?
C34F_12 C34E_12 C34D_12 119.0(17) . . ?
C34F_12 C34E_12 H34E_12 120.5 . . ?
C34D_12 C34E_12 H34E_12 120.5 . . ?
C1G_12 C1F_12 C1E_12 119(2) . . ?
C1G_12 C1F_12 H1F_12 120.4 . . ?
C1E_12 C1F_12 H1F_12 120.4 . . ?
C34E_12 C34F_12 C34G_12 120.9(17) . . ?
C34E_12 C34F_12 H34F_12 119.6 . . ?
C34G_12 C34F_12 H34F_12 119.6 . . ?
C1F_12 C1G_12 C1B_12 117.7(18) . . ?
C1F_12 C1G_12 H1G_12 121.2 . . ?
C1B_12 C1G_12 H1G_12 121.2 . . ?
C34F_12 C34G_12 C34B_12 116.5(15) . . ?
C34F_12 C34G_12 H34G_12 121.8 . . ?
C34B_12 C34G_12 H34G_12 121.8 . . ?
C1A_13 N1_13 C2_13 121.6(15) . . ?
C1A_13 N1_13 Zn4 112.4(12) . . ?
C2_13 N1_13 Zn4 125.9(12) . . ?
C3_13 C2_13 C7_13 121.0(14) . . ?
C3_13 C2_13 N1_13 120.4(15) . . ?
C7_13 C2_13 N1_13 118.6(14) . . ?
C4_13 C3_13 C2_13 119.1(16) . . ?
C4_13 C3_13 H3_13 120.5 . . ?
C2_13 C3_13 H3_13 120.5 . . ?
C3_13 C4_13 C5_13 120.1(16) . . ?
C3_13 C4_13 H4_13 119.9 . . ?
C5_13 C4_13 H4_13 119.9 . . ?
C4_13 C5_13 C6_13 121.2(14) . . ?
C4_13 C5_13 N8_13 120.1(14) . . ?
C6_13 C5_13 N8_13 118.7(14) . . ?
C7_13 C6_13 C5_13 118.7(16) . . ?
C7_13 C6_13 H6_13 120.6 . . ?
C5_13 C6_13 H6_13 120.6 . . ?
C6_13 C7_13 C2_13 119.9(16) . . ?
C6_13 C7_13 H7_13 120.1 . . ?
C2_13 C7_13 H7_13 120.1 . . ?
C9_13 N8_13 C21_13 124.2(12) . . ?
C9_13 N8_13 C5_13 118.7(12) . . ?
C21_13 N8_13 C5_13 117.0(11) . . ?
O24_13 C9_13 N8_13 118.6(14) . . ?
O24_13 C9_13 C10_13 122.9(14) . . ?
N8_13 C9_13 C10_13 118.5(12) . . ?
C11_13 C10_13 C22_13 119.8(13) . . ?
C11_13 C10_13 C9_13 121.3(13) . . ?
C22_13 C10_13 C9_13 118.9(12) . . ?
C10_13 C11_13 C12_13 122.2(15) . . ?
C10_13 C11_13 H11_13 118.9 . . ?
C12_13 C11_13 H11_13 118.9 . . ?
C13_13 C12_13 C11_13 119.5(15) . . ?
C13_13 C12_13 H12_13 120.3 . . ?
C11_13 C12_13 H12_13 120.3 . . ?
C12_13 C13_13 C23_13 120.9(12) . . ?
C12_13 C13_13 C14_13 120.3(12) . . ?
C23_13 C13_13 C14_13 118.8(12) . . ?
O25_13 C14_13 N15_13 118.9(13) . . ?
O25_13 C14_13 C13_13 123.7(14) . . ?
N15_13 C14_13 C13_13 117.4(12) . . ?
C14_13 N15_13 C16_13 125.9(12) . . ?
C14_13 N15_13 C28_13 116.8(11) . . ?
C16_13 N15_13 C28_13 117.3(12) . . ?
O26_13 C16_13 N15_13 121.1(14) . . ?
O26_13 C16_13 C17_13 122.9(14) . . ?
N15_13 C16_13 C17_13 115.9(12) . . ?
C18_13 C17_13 C23_13 119.2(13) . . ?
C18_13 C17_13 C16_13 120.6(13) . . ?
C23_13 C17_13 C16_13 120.1(13) . . ?
C17_13 C18_13 C19_13 121.2(15) . . ?
C17_13 C18_13 H18_13 119.4 . . ?
C19_13 C18_13 H18_13 119.4 . . ?
C20_13 C19_13 C18_13 122.1(16) . . ?
C20_13 C19_13 H19_13 118.9 . . ?
C18_13 C19_13 H19_13 118.9 . . ?
C19_13 C20_13 C22_13 117.8(13) . . ?
C19_13 C20_13 C21_13 120.9(13) . . ?
C22_13 C20_13 C21_13 121.3(13) . . ?
O27_13 C21_13 N8_13 120.3(13) . . ?
O27_13 C21_13 C20_13 123.6(14) . . ?
N8_13 C21_13 C20_13 116.1(12) . . ?
C20_13 C22_13 C10_13 120.9(13) . . ?
C20_13 C22_13 C23_13 120.6(12) . . ?
C10_13 C22_13 C23_13 118.4(12) . . ?
C13_13 C23_13 C17_13 121.9(13) . . ?
C13_13 C23_13 C22_13 119.2(12) . . ?
C17_13 C23_13 C22_13 118.9(12) . . ?
C29_13 C28_13 C33_13 121.0(14) . . ?
C29_13 C28_13 N15_13 119.4(14) . . ?
C33_13 C28_13 N15_13 119.6(14) . . ?
C30_13 C29_13 C28_13 120.6(16) . . ?
C30_13 C29_13 H29_13 119.7 . . ?
C28_13 C29_13 H29_13 119.7 . . ?
C29_13 C30_13 C31_13 119.6(16) . . ?
C29_13 C30_13 H30_13 120.2 . . ?
C31_13 C30_13 H30_13 120.2 . . ?
C30_13 C31_13 C32_13 118.9(14) . . ?
C30_13 C31_13 N34_13 118.0(14) . . ?
C32_13 C31_13 N34_13 123.1(14) . . ?
C33_13 C32_13 C31_13 122.3(15) . . ?
C33_13 C32_13 H32_13 118.9 . . ?
C31_13 C32_13 H32_13 118.9 . . ?
C32_13 C33_13 C28_13 117.6(15) . . ?
C32_13 C33_13 H33_13 121.2 . . ?
C28_13 C33_13 H33_13 121.2 . . ?
C34A_13 N34_13 C31_13 122.2(16) . . ?
C34A_13 N34_13 Zn2 110.6(13) . . ?
C31_13 N34_13 Zn2 127.1(12) . . ?
N1_13 C1A_13 C1B_13 119.0(17) . . ?
N1_13 C1A_13 H1A_13 120.5 . . ?
C1B_13 C1A_13 H1A_13 120.5 . . ?
N34_13 C34A_13 C34B_13 123.1(18) . . ?
N34_13 C34A_13 H34A_13 118.4 . . ?
C34B_13 C34A_13 H34A_13 118.4 . . ?
N1C_13 C1B_13 C1G_13 123.8(14) . . ?
N1C_13 C1B_13 C1A_13 116.0(15) . . ?
C1G_13 C1B_13 C1A_13 120.0(15) . . ?
N34C_13 C34B_13 C34G_13 124.1(15) . . ?
N34C_13 C34B_13 C34A_13 114.2(16) . . ?
C34G_13 C34B_13 C34A_13 121.8(16) . . ?
C1D_13 N1C_13 C1B_13 116.3(16) . . ?
C1D_13 N1C_13 Zn4 127.8(14) . . ?
C1B_13 N1C_13 Zn4 115.4(12) . . ?
C34D_13 N34C_13 C34B_13 117.5(16) . . ?
C34D_13 N34C_13 Zn2 128.6(15) . . ?
C34B_13 N34C_13 Zn2 113.8(13) . . ?
N1C_13 C1D_13 C1E_13 123.1(18) . . ?
N1C_13 C1D_13 H1D_13 118.4 . . ?
C1E_13 C1D_13 H1D_13 118.4 . . ?
N34C_13 C34D_13 C34E_13 122.2(18) . . ?
N34C_13 C34D_13 H34D_13 118.9 . . ?
C34E_13 C34D_13 H34D_13 118.9 . . ?
C1F_13 C1E_13 C1D_13 119.8(19) . . ?
C1F_13 C1E_13 H1E_13 120.1 . . ?
C1D_13 C1E_13 H1E_13 120.1 . . ?
C34D_13 C34E_13 C34F_13 119.6(19) . . ?
C34D_13 C34E_13 H34E_13 120.2 . . ?
C34F_13 C34E_13 H34E_13 120.2 . . ?
C1E_13 C1F_13 C1G_13 118.8(18) . . ?
C1E_13 C1F_13 H1F_13 120.6 . . ?
C1G_13 C1F_13 H1F_13 120.6 . . ?
C34E_13 C34F_13 C34G_13 119.9(19) . . ?
C34E_13 C34F_13 H34F_13 120.1 . . ?
C34G_13 C34F_13 H34F_13 120.1 . . ?
C1F_13 C1G_13 C1B_13 118.1(16) . . ?
C1F_13 C1G_13 H1G_13 120.9 . . ?
C1B_13 C1G_13 H1G_13 120.9 . . ?
C34F_13 C34G_13 C34B_13 116.6(17) . . ?
C34F_13 C34G_13 H34G_13 121.7 . . ?
C34B_13 C34G_13 H34G_13 121.7 . . ?
C1A_14 N1_14 C2_14 120.8(14) . . ?
C1A_14 N1_14 Zn3 111.8(11) . . ?
C2_14 N1_14 Zn3 127.0(11) . . ?
C3_14 C2_14 C7_14 120.6(14) . . ?
C3_14 C2_14 N1_14 122.1(14) . . ?
C7_14 C2_14 N1_14 117.3(14) . . ?
C4_14 C3_14 C2_14 121.0(15) . . ?
C4_14 C3_14 H3_14 119.5 . . ?
C2_14 C3_14 H3_14 119.5 . . ?
C3_14 C4_14 C5_14 118.0(15) . . ?
C3_14 C4_14 H4_14 121.0 . . ?
C5_14 C4_14 H4_14 121.0 . . ?
C4_14 C5_14 C6_14 121.5(13) . . ?
C4_14 C5_14 N8_14 119.4(13) . . ?
C6_14 C5_14 N8_14 119.0(13) . . ?
C7_14 C6_14 C5_14 119.5(15) . . ?
C7_14 C6_14 H6_14 120.2 . . ?
C5_14 C6_14 H6_14 120.2 . . ?
C6_14 C7_14 C2_14 119.2(15) . . ?
C6_14 C7_14 H7_14 120.4 . . ?
C2_14 C7_14 H7_14 120.4 . . ?
C21_14 N8_14 C9_14 124.7(11) . . ?
C21_14 N8_14 C5_14 116.2(11) . . ?
C9_14 N8_14 C5_14 119.1(11) . . ?
O24_14 C9_14 N8_14 118.9(13) . . ?
O24_14 C9_14 C10_14 123.6(13) . . ?
N8_14 C9_14 C10_14 117.5(12) . . ?
C11_14 C10_14 C22_14 118.5(12) . . ?
C11_14 C10_14 C9_14 121.6(12) . . ?
C22_14 C10_14 C9_14 119.9(12) . . ?
C12_14 C11_14 C10_14 123.0(14) . . ?
C12_14 C11_14 H11_14 118.5 . . ?
C10_14 C11_14 H11_14 118.5 . . ?
C13_14 C12_14 C11_14 119.5(14) . . ?
C13_14 C12_14 H12_14 120.2 . . ?
C11_14 C12_14 H12_14 120.2 . . ?
C12_14 C13_14 C23_14 120.2(12) . . ?
C12_14 C13_14 C14_14 120.8(12) . . ?
C23_14 C13_14 C14_14 119.0(12) . . ?
O25_14 C14_14 N15_14 120.8(13) . . ?
O25_14 C14_14 C13_14 122.5(13) . . ?
N15_14 C14_14 C13_14 116.6(12) . . ?
C14_14 N15_14 C16_14 126.4(12) . . ?
C14_14 N15_14 C28_14 118.0(11) . . ?
C16_14 N15_14 C28_14 115.2(11) . . ?
O26_14 C16_14 N15_14 122.1(13) . . ?
O26_14 C16_14 C17_14 121.9(13) . . ?
N15_14 C16_14 C17_14 115.8(12) . . ?
C18_14 C17_14 C23_14 119.5(12) . . ?
C18_14 C17_14 C16_14 120.3(12) . . ?
C23_14 C17_14 C16_14 120.2(12) . . ?
C17_14 C18_14 C19_14 121.6(15) . . ?
C17_14 C18_14 H18_14 119.2 . . ?
C19_14 C18_14 H18_14 119.2 . . ?
C20_14 C19_14 C18_14 121.1(14) . . ?
C20_14 C19_14 H19_14 119.4 . . ?
C18_14 C19_14 H19_14 119.4 . . ?
C19_14 C20_14 C22_14 118.6(12) . . ?
C19_14 C20_14 C21_14 120.1(12) . . ?
C22_14 C20_14 C21_14 121.3(12) . . ?
O27_14 C21_14 N8_14 119.4(12) . . ?
O27_14 C21_14 C20_14 124.2(13) . . ?
N8_14 C21_14 C20_14 116.4(12) . . ?
C10_14 C22_14 C20_14 120.2(12) . . ?
C10_14 C22_14 C23_14 119.8(11) . . ?
C20_14 C22_14 C23_14 120.0(11) . . ?
C17_14 C23_14 C22_14 119.1(11) . . ?
C17_14 C23_14 C13_14 121.9(12) . . ?
C22_14 C23_14 C13_14 118.9(11) . . ?
C29_14 C28_14 C33_14 119.8(13) . . ?
C29_14 C28_14 N15_14 119.4(14) . . ?
C33_14 C28_14 N15_14 120.8(14) . . ?
C30_14 C29_14 C28_14 120.3(15) . . ?
C30_14 C29_14 H29_14 119.8 . . ?
C28_14 C29_14 H29_14 119.8 . . ?
C29_14 C30_14 C31_14 119.5(15) . . ?
C29_14 C30_14 H30_14 120.2 . . ?
C31_14 C30_14 H30_14 120.2 . . ?
C32_14 C31_14 C30_14 120.8(14) . . ?
C32_14 C31_14 N34_14 121.5(14) . . ?
C30_14 C31_14 N34_14 117.7(14) . . ?
C33_14 C32_14 C31_14 119.5(15) . . ?
C33_14 C32_14 H32_14 120.3 . . ?
C31_14 C32_14 H32_14 120.3 . . ?
C32_14 C33_14 C28_14 120.1(15) . . ?
C32_14 C33_14 H33_14 120.0 . . ?
C28_14 C33_14 H33_14 120.0 . . ?
C34A_14 N34_14 C31_14 118.5(15) . . ?
C34A_14 N34_14 Zn1 113.9(12) . . ?
C31_14 N34_14 Zn1 127.6(11) . . ?
N1_14 C1A_14 C1B_14 119.0(16) . . ?
N1_14 C1A_14 H1A_14 120.5 . . ?
C1B_14 C1A_14 H1A_14 120.5 . . ?
N34_14 C34A_14 C34B_14 119.7(17) . . ?
N34_14 C34A_14 H34A_14 120.2 . . ?
C34B_14 C34A_14 H34A_14 120.2 . . ?
N1C_14 C1B_14 C1G_14 122.0(14) . . ?
N1C_14 C1B_14 C1A_14 116.3(14) . . ?
C1G_14 C1B_14 C1A_14 121.7(14) . . ?
N34C_14 C34B_14 C34G_14 121.5(15) . . ?
N34C_14 C34B_14 C34A_14 116.9(15) . . ?
C34G_14 C34B_14 C34A_14 121.6(16) . . ?
C1D_14 N1C_14 C1B_14 117.1(14) . . ?
C1D_14 N1C_14 Zn3 126.3(13) . . ?
C1B_14 N1C_14 Zn3 115.9(11) . . ?
C34D_14 N34C_14 C34B_14 119.9(15) . . ?
C34D_14 N34C_14 Zn1 126.9(14) . . ?
C34B_14 N34C_14 Zn1 113.2(12) . . ?
N1C_14 C1D_14 C1E_14 123.3(17) . . ?
N1C_14 C1D_14 H1D_14 118.3 . . ?
C1E_14 C1D_14 H1D_14 118.3 . . ?
N34C_14 C34D_14 C34E_14 121.5(17) . . ?
N34C_14 C34D_14 H34D_14 119.3 . . ?
C34E_14 C34D_14 H34D_14 119.3 . . ?
C1F_14 C1E_14 C1D_14 120.0(17) . . ?
C1F_14 C1E_14 H1E_14 120.0 . . ?
C1D_14 C1E_14 H1E_14 120.0 . . ?
C34F_14 C34E_14 C34D_14 118.4(18) . . ?
C34F_14 C34E_14 H34E_14 120.8 . . ?
C34D_14 C34E_14 H34E_14 120.8 . . ?
C1E_14 C1F_14 C1G_14 117.1(17) . . ?
C1E_14 C1F_14 H1F_14 121.5 . . ?
C1G_14 C1F_14 H1F_14 121.5 . . ?
C34E_14 C34F_14 C34G_14 121.1(19) . . ?
C34E_14 C34F_14 H34F_14 119.4 . . ?
C34G_14 C34F_14 H34F_14 119.4 . . ?
C1B_14 C1G_14 C1F_14 120.4(15) . . ?
C1B_14 C1G_14 H1G_14 119.8 . . ?
C1F_14 C1G_14 H1G_14 119.8 . . ?
C34F_14 C34G_14 C34B_14 117.6(17) . . ?
C34F_14 C34G_14 H34G_14 121.2 . . ?
C34B_14 C34G_14 H34G_14 121.2 . . ?
C1A_15 N1_15 C2_15 120.1(16) . . ?
C1A_15 N1_15 Zn3 112.0(13) . . ?
C2_15 N1_15 Zn3 127.6(13) . . ?
C7_15 C2_15 C3_15 119.8(14) . . ?
C7_15 C2_15 N1_15 122.4(14) . . ?
C3_15 C2_15 N1_15 117.8(14) . . ?
C4_15 C3_15 C2_15 120.1(16) . . ?
C4_15 C3_15 H3_15 119.9 . . ?
C2_15 C3_15 H3_15 119.9 . . ?
C3_15 C4_15 C5_15 120.3(15) . . ?
C3_15 C4_15 H4_15 119.8 . . ?
C5_15 C4_15 H4_15 119.8 . . ?
C6_15 C5_15 C4_15 118.6(13) . . ?
C6_15 C5_15 N8_15 124.4(14) . . ?
C4_15 C5_15 N8_15 116.8(13) . . ?
C5_15 C6_15 C7_15 122.0(15) . . ?
C5_15 C6_15 H6_15 119.0 . . ?
C7_15 C6_15 H6_15 119.0 . . ?
C2_15 C7_15 C6_15 119.1(15) . . ?
C2_15 C7_15 H7_15 120.4 . . ?
C6_15 C7_15 H7_15 120.4 . . ?
C9_15 N8_15 C21_15 125.0(12) . . ?
C9_15 N8_15 C5_15 115.9(12) . . ?
C21_15 N8_15 C5_15 119.1(12) . . ?
O24_15 C9_15 N8_15 120.2(13) . . ?
O24_15 C9_15 C10_15 121.4(13) . . ?
N8_15 C9_15 C10_15 118.2(12) . . ?
C11_15 C10_15 C22_15 121.6(13) . . ?
C11_15 C10_15 C9_15 119.9(12) . . ?
C22_15 C10_15 C9_15 118.5(12) . . ?
C10_15 C11_15 C12_15 120.0(15) . . ?
C10_15 C11_15 H11_15 120.0 . . ?
C12_15 C11_15 H11_15 120.0 . . ?
C13_15 C12_15 C11_15 119.9(15) . . ?
C13_15 C12_15 H12_15 120.1 . . ?
C11_15 C12_15 H12_15 120.1 . . ?
C12_15 C13_15 C23_15 121.5(12) . . ?
C12_15 C13_15 C14_15 120.0(12) . . ?
C23_15 C13_15 C14_15 118.4(12) . . ?
O25_15 C14_15 N15_15 120.9(13) . . ?
O25_15 C14_15 C13_15 122.3(14) . . ?
N15_15 C14_15 C13_15 116.7(12) . . ?
C16_15 N15_15 C14_15 127.5(12) . . ?
C16_15 N15_15 C28_15 117.4(11) . . ?
C14_15 N15_15 C28_15 115.1(11) . . ?
O26_15 C16_15 N15_15 123.0(13) . . ?
O26_15 C16_15 C17_15 122.3(13) . . ?
N15_15 C16_15 C17_15 114.6(12) . . ?
C18_15 C17_15 C23_15 119.4(12) . . ?
C18_15 C17_15 C16_15 119.9(12) . . ?
C23_15 C17_15 C16_15 120.8(12) . . ?
C17_15 C18_15 C19_15 120.5(15) . . ?
C17_15 C18_15 H18_15 119.7 . . ?
C19_15 C18_15 H18_15 119.7 . . ?
C20_15 C19_15 C18_15 122.1(15) . . ?
C20_15 C19_15 H19_15 119.0 . . ?
C18_15 C19_15 H19_15 119.0 . . ?
C19_15 C20_15 C22_15 118.7(12) . . ?
C19_15 C20_15 C21_15 120.8(12) . . ?
C22_15 C20_15 C21_15 120.5(12) . . ?
O27_15 C21_15 N8_15 120.0(13) . . ?
O27_15 C21_15 C20_15 123.8(13) . . ?
N8_15 C21_15 C20_15 116.0(12) . . ?
C20_15 C22_15 C10_15 121.8(12) . . ?
C20_15 C22_15 C23_15 119.4(12) . . ?
C10_15 C22_15 C23_15 118.8(12) . . ?
C17_15 C23_15 C13_15 122.0(12) . . ?
C17_15 C23_15 C22_15 119.9(12) . . ?
C13_15 C23_15 C22_15 118.1(12) . . ?
C33_15 C28_15 C29_15 122.1(13) . . ?
C33_15 C28_15 N15_15 115.4(13) . . ?
C29_15 C28_15 N15_15 122.5(13) . . ?
C30_15 C29_15 C28_15 118.7(15) . . ?
C30_15 C29_15 H29_15 120.7 . . ?
C28_15 C29_15 H29_15 120.7 . . ?
C29_15 C30_15 C31_15 119.7(15) . . ?
C29_15 C30_15 H30_15 120.1 . . ?
C31_15 C30_15 H30_15 120.1 . . ?
C30_15 C31_15 C32_15 120.9(13) . . ?
C30_15 C31_15 N34_15 118.8(14) . . ?
C32_15 C31_15 N34_15 120.3(14) . . ?
C33_15 C32_15 C31_15 119.9(15) . . ?
C33_15 C32_15 H32_15 120.1 . . ?
C31_15 C32_15 H32_15 120.1 . . ?
C32_15 C33_15 C28_15 118.8(15) . . ?
C32_15 C33_15 H33_15 120.6 . . ?
C28_15 C33_15 H33_15 120.6 . . ?
C34A_15 N34_15 C31_15 118.2(14) . . ?
C34A_15 N34_15 Zn2 110.1(11) . . ?
C31_15 N34_15 Zn2 130.2(11) . . ?
N1_15 C1A_15 C1B_15 123.2(18) . . ?
N1_15 C1A_15 H1A_15 118.4 . . ?
C1B_15 C1A_15 H1A_15 118.4 . . ?
N34_15 C34A_15 C34B_15 121.0(16) . . ?
N34_15 C34A_15 H34A_15 119.5 . . ?
C34B_15 C34A_15 H34A_15 119.5 . . ?
N1C_15 C1B_15 C1G_15 123.8(15) . . ?
N1C_15 C1B_15 C1A_15 115.7(15) . . ?
C1G_15 C1B_15 C1A_15 120.5(16) . . ?
N34C_15 C34B_15 C34G_15 122.1(14) . . ?
N34C_15 C34B_15 C34A_15 114.5(15) . . ?
C34G_15 C34B_15 C34A_15 123.3(15) . . ?
C1D_15 N1C_15 C1B_15 116.2(15) . . ?
C1D_15 N1C_15 Zn3 131.6(14) . . ?
C1B_15 N1C_15 Zn3 112.2(12) . . ?
C34B_15 N34C_15 C34D_15 117.2(15) . . ?
C34B_15 N34C_15 Zn2 116.2(12) . . ?
C34D_15 N34C_15 Zn2 126.3(14) . . ?
N1C_15 C1D_15 C1E_15 124.8(18) . . ?
N1C_15 C1D_15 H1D_15 117.6 . . ?
C1E_15 C1D_15 H1D_15 117.6 . . ?
N34C_15 C34D_15 C34E_15 124.4(18) . . ?
N34C_15 C34D_15 H34D_15 117.8 . . ?
C34E_15 C34D_15 H34D_15 117.8 . . ?
C1F_15 C1E_15 C1D_15 116.7(18) . . ?
C1F_15 C1E_15 H1E_15 121.6 . . ?
C1D_15 C1E_15 H1E_15 121.6 . . ?
C34D_15 C34E_15 C34F_15 118.1(18) . . ?
C34D_15 C34E_15 H34E_15 120.9 . . ?
C34F_15 C34E_15 H34E_15 120.9 . . ?
C1E_15 C1F_15 C1G_15 120.8(18) . . ?
C1E_15 C1F_15 H1F_15 119.6 . . ?
C1G_15 C1F_15 H1F_15 119.6 . . ?
C34E_15 C34F_15 C34G_15 118.8(17) . . ?
C34E_15 C34F_15 H34F_15 120.6 . . ?
C34G_15 C34F_15 H34F_15 120.6 . . ?
C1B_15 C1G_15 C1F_15 117.6(17) . . ?
C1B_15 C1G_15 H1G_15 121.2 . . ?
C1F_15 C1G_15 H1G_15 121.2 . . ?
C34F_15 C34G_15 C34B_15 119.3(16) . . ?
C34F_15 C34G_15 H34G_15 120.3 . . ?
C34B_15 C34G_15 H34G_15 120.3 . . ?
F2_50 P1_50 F6_50 93.2(14) . . ?
F2_50 P1_50 F5_50 94.7(15) . . ?
F6_50 P1_50 F5_50 89.9(14) . . ?
F2_50 P1_50 F3_50 90.6(15) . . ?
F6_50 P1_50 F3_50 91.4(15) . . ?
F5_50 P1_50 F3_50 174.5(17) . . ?
F2_50 P1_50 F4_50 176.5(17) . . ?
F6_50 P1_50 F4_50 88.6(13) . . ?
F5_50 P1_50 F4_50 88.4(14) . . ?
F3_50 P1_50 F4_50 86.3(14) . . ?
F2_50 P1_50 F7_50 88.1(14) . . ?
F6_50 P1_50 F7_50 177.4(17) . . ?
F5_50 P1_50 F7_50 87.6(15) . . ?
F3_50 P1_50 F7_50 90.9(14) . . ?
F4_50 P1_50 F7_50 90.4(14) . . ?
F3_51 P1_51 F7_51 91.8(12) . . ?
F3_51 P1_51 F2_51 90.6(13) . . ?
F7_51 P1_51 F2_51 90.3(12) . . ?
F3_51 P1_51 F4_51 89.8(13) . . ?
F7_51 P1_51 F4_51 93.6(11) . . ?
F2_51 P1_51 F4_51 176.0(12) . . ?
F3_51 P1_51 F5_51 177.2(13) . . ?
F7_51 P1_51 F5_51 91.0(11) . . ?
F2_51 P1_51 F5_51 89.0(12) . . ?
F4_51 P1_51 F5_51 90.5(13) . . ?
F3_51 P1_51 F6_51 90.6(12) . . ?
F7_51 P1_51 F6_51 177.6(14) . . ?
F2_51 P1_51 F6_51 89.6(10) . . ?
F4_51 P1_51 F6_51 86.4(12) . . ?
F5_51 P1_51 F6_51 86.6(11) . . ?
F6_52 P1_52 F5_52 90.8(14) . . ?
F6_52 P1_52 F4_52 91.9(13) . . ?
F5_52 P1_52 F4_52 93.7(12) . . ?
F6_52 P1_52 F2_52 93.1(14) . . ?
F5_52 P1_52 F2_52 83.9(14) . . ?
F4_52 P1_52 F2_52 174.5(16) . . ?
F6_52 P1_52 F3_52 89.7(13) . . ?
F5_52 P1_52 F3_52 174.6(15) . . ?
F4_52 P1_52 F3_52 91.6(14) . . ?
F2_52 P1_52 F3_52 90.7(12) . . ?
F6_52 P1_52 F7_52 177.9(17) . . ?
F5_52 P1_52 F7_52 90.3(13) . . ?
F4_52 P1_52 F7_52 86.2(13) . . ?
F2_52 P1_52 F7_52 88.8(12) . . ?
F3_52 P1_52 F7_52 89.4(13) . . ?
O3_60 S1_60 O2_60 121.5(14) . . ?
O3_60 S1_60 N8_60 108.0(12) . . ?
O2_60 S1_60 N8_60 110.1(13) . . ?
O3_60 S1_60 C4_60 102.0(12) . . ?
O2_60 S1_60 C4_60 104.1(12) . . ?
N8_60 S1_60 C4_60 110.6(13) . . ?
F7_60 C4_60 F6_60 107(2) . . ?
F7_60 C4_60 F5_60 105(2) . . ?
F6_60 C4_60 F5_60 117(2) . . ?
F7_60 C4_60 S1_60 113.1(18) . . ?
F6_60 C4_60 S1_60 106.8(16) . . ?
F5_60 C4_60 S1_60 107.3(15) . . ?
S9_60 N8_60 S1_60 123.8(12) . . ?
O10_60 S9_60 O11_60 124.1(14) . . ?
O10_60 S9_60 N8_60 111.9(13) . . ?
O11_60 S9_60 N8_60 109.0(12) . . ?
O10_60 S9_60 C12_60 104.1(13) . . ?
O11_60 S9_60 C12_60 99.7(14) . . ?
N8_60 S9_60 C12_60 105.6(13) . . ?
F14_60 C12_60 F13_60 114(2) . . ?
F14_60 C12_60 F15_60 112(2) . . ?
F13_60 C12_60 F15_60 107(2) . . ?
F14_60 C12_60 S9_60 109.4(17) . . ?
F13_60 C12_60 S9_60 105.7(16) . . ?
F15_60 C12_60 S9_60 108.1(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A_10 N1_10 C2_10 C3_10 113.6(19) . . . . ?
Zn4 N1_10 C2_10 C3_10 -69(2) . . . . ?
C1A_10 N1_10 C2_10 C7_10 -71(2) . . . . ?
Zn4 N1_10 C2_10 C7_10 106.7(18) . . . . ?
C7_10 C2_10 C3_10 C4_10 -5.2(18) . . . . ?
N1_10 C2_10 C3_10 C4_10 170.1(18) . . . . ?
C2_10 C3_10 C4_10 C5_10 1.3(19) . . . . ?
C3_10 C4_10 C5_10 C6_10 3.6(18) . . . . ?
C3_10 C4_10 C5_10 N8_10 -172.6(17) . . . . ?
C4_10 C5_10 C6_10 C7_10 -4.7(17) . . . . ?
N8_10 C5_10 C6_10 C7_10 171.4(17) . . . . ?
C5_10 C6_10 C7_10 C2_10 0.8(19) . . . . ?
C3_10 C2_10 C7_10 C6_10 4.2(18) . . . . ?
N1_10 C2_10 C7_10 C6_10 -171.0(18) . . . . ?
C6_10 C5_10 N8_10 C9_10 -110.0(15) . . . . ?
C4_10 C5_10 N8_10 C9_10 66.2(16) . . . . ?
C6_10 C5_10 N8_10 C21_10 68.4(16) . . . . ?
C4_10 C5_10 N8_10 C21_10 -115.4(14) . . . . ?
C21_10 N8_10 C9_10 O24_10 179.9(17) . . . . ?
C5_10 N8_10 C9_10 O24_10 -2(2) . . . . ?
C21_10 N8_10 C9_10 C10_10 0.0(14) . . . . ?
C5_10 N8_10 C9_10 C10_10 178.2(13) . . . . ?
O24_10 C9_10 C10_10 C11_10 -1(2) . . . . ?
N8_10 C9_10 C10_10 C11_10 178.9(13) . . . . ?
O24_10 C9_10 C10_10 C22_10 178.3(17) . . . . ?
N8_10 C9_10 C10_10 C22_10 -1.8(13) . . . . ?
C22_10 C10_10 C11_10 C12_10 -1.7(17) . . . . ?
C9_10 C10_10 C11_10 C12_10 177.5(14) . . . . ?
C10_10 C11_10 C12_10 C13_10 1.6(19) . . . . ?
C11_10 C12_10 C13_10 C23_10 -2.0(17) . . . . ?
C11_10 C12_10 C13_10 C14_10 179.1(14) . . . . ?
C12_10 C13_10 C14_10 O25_10 -6(2) . . . . ?
C23_10 C13_10 C14_10 O25_10 174.7(19) . . . . ?
C12_10 C13_10 C14_10 N15_10 175.9(13) . . . . ?
C23_10 C13_10 C14_10 N15_10 -3.0(14) . . . . ?
O25_10 C14_10 N15_10 C16_10 -177.3(18) . . . . ?
C13_10 C14_10 N15_10 C16_10 0.6(14) . . . . ?
O25_10 C14_10 N15_10 C28_10 4(2) . . . . ?
C13_10 C14_10 N15_10 C28_10 -178.3(14) . . . . ?
C14_10 N15_10 C16_10 O26_10 -175.1(16) . . . . ?
C28_10 N15_10 C16_10 O26_10 3.9(19) . . . . ?
C14_10 N15_10 C16_10 C17_10 2.2(14) . . . . ?
C28_10 N15_10 C16_10 C17_10 -178.8(13) . . . . ?
O26_10 C16_10 C17_10 C18_10 -6(2) . . . . ?
N15_10 C16_10 C17_10 C18_10 176.4(13) . . . . ?
O26_10 C16_10 C17_10 C23_10 174.4(16) . . . . ?
N15_10 C16_10 C17_10 C23_10 -2.8(13) . . . . ?
C23_10 C17_10 C18_10 C19_10 -0.2(16) . . . . ?
C16_10 C17_10 C18_10 C19_10 -179.4(13) . . . . ?
C17_10 C18_10 C19_10 C20_10 -1.6(18) . . . . ?
C18_10 C19_10 C20_10 C22_10 1.3(16) . . . . ?
C18_10 C19_10 C20_10 C21_10 -176.7(14) . . . . ?
C9_10 N8_10 C21_10 O27_10 -179.3(16) . . . . ?
C5_10 N8_10 C21_10 O27_10 2.5(18) . . . . ?
C9_10 N8_10 C21_10 C20_10 1.8(14) . . . . ?
C5_10 N8_10 C21_10 C20_10 -176.5(13) . . . . ?
C19_10 C20_10 C21_10 O27_10 -3(2) . . . . ?
C22_10 C20_10 C21_10 O27_10 179.4(16) . . . . ?
C19_10 C20_10 C21_10 N8_10 176.3(13) . . . . ?
C22_10 C20_10 C21_10 N8_10 -1.7(13) . . . . ?
C19_10 C20_10 C22_10 C23_10 0.7(13) . . . . ?
C21_10 C20_10 C22_10 C23_10 178.8(12) . . . . ?
C19_10 C20_10 C22_10 C10_10 -178.1(13) . . . . ?
C21_10 C20_10 C22_10 C10_10 0.0(13) . . . . ?
C11_10 C10_10 C22_10 C23_10 2.3(14) . . . . ?
C9_10 C10_10 C22_10 C23_10 -177.0(12) . . . . ?
C11_10 C10_10 C22_10 C20_10 -178.9(13) . . . . ?
C9_10 C10_10 C22_10 C20_10 1.8(13) . . . . ?
C20_10 C22_10 C23_10 C17_10 -2.5(13) . . . . ?
C10_10 C22_10 C23_10 C17_10 176.3(11) . . . . ?
C20_10 C22_10 C23_10 C13_10 178.5(11) . . . . ?
C10_10 C22_10 C23_10 C13_10 -2.7(12) . . . . ?
C18_10 C17_10 C23_10 C22_10 2.3(13) . . . . ?
C16_10 C17_10 C23_10 C22_10 -178.5(12) . . . . ?
C18_10 C17_10 C23_10 C13_10 -178.8(13) . . . . ?
C16_10 C17_10 C23_10 C13_10 0.4(13) . . . . ?
C12_10 C13_10 C23_10 C22_10 2.5(14) . . . . ?
C14_10 C13_10 C23_10 C22_10 -178.5(12) . . . . ?
C12_10 C13_10 C23_10 C17_10 -176.4(13) . . . . ?
C14_10 C13_10 C23_10 C17_10 2.5(13) . . . . ?
C16_10 N15_10 C28_10 C29_10 86.0(16) . . . . ?
C14_10 N15_10 C28_10 C29_10 -95.0(15) . . . . ?
C16_10 N15_10 C28_10 C33_10 -91.5(15) . . . . ?
C14_10 N15_10 C28_10 C33_10 87.5(15) . . . . ?
C33_10 C28_10 C29_10 C30_10 -0.3(17) . . . . ?
N15_10 C28_10 C29_10 C30_10 -177.7(16) . . . . ?
C28_10 C29_10 C30_10 C31_10 -0.9(19) . . . . ?
C29_10 C30_10 C31_10 C32_10 1.0(18) . . . . ?
C29_10 C30_10 C31_10 N34_10 179.0(18) . . . . ?
C30_10 C31_10 C32_10 C33_10 0.1(18) . . . . ?
N34_10 C31_10 C32_10 C33_10 -177.9(18) . . . . ?
C31_10 C32_10 C33_10 C28_10 -1.3(19) . . . . ?
C29_10 C28_10 C33_10 C32_10 1.4(18) . . . . ?
N15_10 C28_10 C33_10 C32_10 178.8(17) . . . . ?
C32_10 C31_10 N34_10 C34A_10 -64(2) . . . . ?
C30_10 C31_10 N34_10 C34A_10 118.1(19) . . . . ?
C32_10 C31_10 N34_10 Zn3 113.4(15) . . . . ?
C30_10 C31_10 N34_10 Zn3 -64.7(18) . . . . ?
C2_10 N1_10 C1A_10 C1B_10 179.6(15) . . . . ?
Zn4 N1_10 C1A_10 C1B_10 1(2) . . . . ?
C31_10 N34_10 C34A_10 C34B_10 -178.5(15) . . . . ?
Zn3 N34_10 C34A_10 C34B_10 4(2) . . . . ?
N1_10 C1A_10 C1B_10 N1C_10 -2(2) . . . . ?
N1_10 C1A_10 C1B_10 C1G_10 177.9(18) . . . . ?
N34_10 C34A_10 C34B_10 N34C_10 2(2) . . . . ?
N34_10 C34A_10 C34B_10 C34G_10 -177.0(17) . . . . ?
C1G_10 C1B_10 N1C_10 C1D_10 1.1(19) . . . . ?
C1A_10 C1B_10 N1C_10 C1D_10 -179.0(18) . . . . ?
C1G_10 C1B_10 N1C_10 Zn4 -178.5(16) . . . . ?
C1A_10 C1B_10 N1C_10 Zn4 1.4(17) . . . . ?
C34G_10 C34B_10 N34C_10 C34D_10 0.6(18) . . . . ?
C34A_10 C34B_10 N34C_10 C34D_10 -178.5(18) . . . . ?
C34G_10 C34B_10 N34C_10 Zn3 171.7(14) . . . . ?
C34A_10 C34B_10 N34C_10 Zn3 -7.4(16) . . . . ?
C1B_10 N1C_10 C1D_10 C1E_10 -2(2) . . . . ?
Zn4 N1C_10 C1D_10 C1E_10 178(2) . . . . ?
C34B_10 N34C_10 C34D_10 C34E_10 1(2) . . . . ?
Zn3 N34C_10 C34D_10 C34E_10 -168.4(18) . . . . ?
N1C_10 C1D_10 C1E_10 C1F_10 1(2) . . . . ?
N34C_10 C34D_10 C34E_10 C34F_10 -2(2) . . . . ?
C1D_10 C1E_10 C1F_10 C1G_10 0(2) . . . . ?
C34D_10 C34E_10 C34F_10 C34G_10 0(2) . . . . ?
C1E_10 C1F_10 C1G_10 C1B_10 -1(2) . . . . ?
N1C_10 C1B_10 C1G_10 C1F_10 0.4(19) . . . . ?
C1A_10 C1B_10 C1G_10 C1F_10 -179.4(18) . . . . ?
C34E_10 C34F_10 C34G_10 C34B_10 2(2) . . . . ?
N34C_10 C34B_10 C34G_10 C34F_10 -2.3(18) . . . . ?
C34A_10 C34B_10 C34G_10 C34F_10 176.7(18) . . . . ?
C1A_11 N1_11 C2_11 C7_11 -108.2(18) . . . . ?
Zn1 N1_11 C2_11 C7_11 68.0(17) . . . . ?
C1A_11 N1_11 C2_11 C3_11 73(2) . . . . ?
Zn1 N1_11 C2_11 C3_11 -110.6(15) . . . . ?
C7_11 C2_11 C3_11 C4_11 0.7(17) . . . . ?
N1_11 C2_11 C3_11 C4_11 179.3(17) . . . . ?
C2_11 C3_11 C4_11 C5_11 -0.8(18) . . . . ?
C3_11 C4_11 C5_11 C6_11 -0.8(17) . . . . ?
C3_11 C4_11 C5_11 N8_11 -178.4(15) . . . . ?
C4_11 C5_11 C6_11 C7_11 2.5(16) . . . . ?
N8_11 C5_11 C6_11 C7_11 -180.0(15) . . . . ?
C3_11 C2_11 C7_11 C6_11 1.1(16) . . . . ?
N1_11 C2_11 C7_11 C6_11 -177.7(16) . . . . ?
C5_11 C6_11 C7_11 C2_11 -2.6(18) . . . . ?
C4_11 C5_11 N8_11 C21_11 91.5(14) . . . . ?
C6_11 C5_11 N8_11 C21_11 -86.1(14) . . . . ?
C4_11 C5_11 N8_11 C9_11 -92.6(14) . . . . ?
C6_11 C5_11 N8_11 C9_11 89.8(15) . . . . ?
C21_11 N8_11 C9_11 O24_11 -176.1(16) . . . . ?
C5_11 N8_11 C9_11 O24_11 8.4(19) . . . . ?
C21_11 N8_11 C9_11 C10_11 4.5(14) . . . . ?
C5_11 N8_11 C9_11 C10_11 -171.0(12) . . . . ?
O24_11 C9_11 C10_11 C11_11 -1.5(19) . . . . ?
N8_11 C9_11 C10_11 C11_11 177.8(12) . . . . ?
O24_11 C9_11 C10_11 C22_11 179.4(16) . . . . ?
N8_11 C9_11 C10_11 C22_11 -1.3(13) . . . . ?
C22_11 C10_11 C11_11 C12_11 2.8(16) . . . . ?
C9_11 C10_11 C11_11 C12_11 -176.3(13) . . . . ?
C10_11 C11_11 C12_11 C13_11 -2.5(18) . . . . ?
C11_11 C12_11 C13_11 C23_11 0.9(16) . . . . ?
C11_11 C12_11 C13_11 C14_11 -179.3(13) . . . . ?
C12_11 C13_11 C14_11 O25_11 -1.1(19) . . . . ?
C23_11 C13_11 C14_11 O25_11 178.7(15) . . . . ?
C12_11 C13_11 C14_11 N15_11 179.4(12) . . . . ?
C23_11 C13_11 C14_11 N15_11 -0.8(13) . . . . ?
O25_11 C14_11 N15_11 C16_11 -177.5(15) . . . . ?
C13_11 C14_11 N15_11 C16_11 1.9(14) . . . . ?
O25_11 C14_11 N15_11 C28_11 1.2(18) . . . . ?
C13_11 C14_11 N15_11 C28_11 -179.3(12) . . . . ?
C14_11 N15_11 C16_11 O26_11 174.6(15) . . . . ?
C28_11 N15_11 C16_11 O26_11 -4.1(18) . . . . ?
C14_11 N15_11 C16_11 C17_11 -2.3(14) . . . . ?
C28_11 N15_11 C16_11 C17_11 179.0(12) . . . . ?
O26_11 C16_11 C17_11 C18_11 5.4(19) . . . . ?
N15_11 C16_11 C17_11 C18_11 -177.9(13) . . . . ?
O26_11 C16_11 C17_11 C23_11 -175.2(15) . . . . ?
N15_11 C16_11 C17_11 C23_11 1.5(13) . . . . ?
C23_11 C17_11 C18_11 C19_11 1.0(16) . . . . ?
C16_11 C17_11 C18_11 C19_11 -179.6(13) . . . . ?
C17_11 C18_11 C19_11 C20_11 1.0(17) . . . . ?
C18_11 C19_11 C20_11 C22_11 -2.6(16) . . . . ?
C18_11 C19_11 C20_11 C21_11 176.5(12) . . . . ?
C9_11 N8_11 C21_11 O27_11 174.6(15) . . . . ?
C5_11 N8_11 C21_11 O27_11 -9.8(17) . . . . ?
C9_11 N8_11 C21_11 C20_11 -4.1(14) . . . . ?
C5_11 N8_11 C21_11 C20_11 171.5(12) . . . . ?
C19_11 C20_11 C21_11 O27_11 2.6(18) . . . . ?
C22_11 C20_11 C21_11 O27_11 -178.2(15) . . . . ?
C19_11 C20_11 C21_11 N8_11 -178.7(12) . . . . ?
C22_11 C20_11 C21_11 N8_11 0.4(13) . . . . ?
C19_11 C20_11 C22_11 C23_11 2.1(13) . . . . ?
C21_11 C20_11 C22_11 C23_11 -177.0(10) . . . . ?
C19_11 C20_11 C22_11 C10_11 -178.4(12) . . . . ?
C21_11 C20_11 C22_11 C10_11 2.5(12) . . . . ?
C11_11 C10_11 C22_11 C20_11 178.8(13) . . . . ?
C9_11 C10_11 C22_11 C20_11 -2.1(12) . . . . ?
C11_11 C10_11 C22_11 C23_11 -1.7(13) . . . . ?
C9_11 C10_11 C22_11 C23_11 177.4(11) . . . . ?
C12_11 C13_11 C23_11 C22_11 0.3(13) . . . . ?
C14_11 C13_11 C23_11 C22_11 -179.5(11) . . . . ?
C12_11 C13_11 C23_11 C17_11 180.0(12) . . . . ?
C14_11 C13_11 C23_11 C17_11 0.2(12) . . . . ?
C20_11 C22_11 C23_11 C13_11 179.7(10) . . . . ?
C10_11 C22_11 C23_11 C13_11 0.1(12) . . . . ?
C20_11 C22_11 C23_11 C17_11 0.0(12) . . . . ?
C10_11 C22_11 C23_11 C17_11 -179.6(10) . . . . ?
C18_11 C17_11 C23_11 C13_11 178.9(12) . . . . ?
C16_11 C17_11 C23_11 C13_11 -0.5(12) . . . . ?
C18_11 C17_11 C23_11 C22_11 -1.4(13) . . . . ?
C16_11 C17_11 C23_11 C22_11 179.1(11) . . . . ?
C16_11 N15_11 C28_11 C29_11 112.1(14) . . . . ?
C14_11 N15_11 C28_11 C29_11 -66.7(15) . . . . ?
C16_11 N15_11 C28_11 C33_11 -69.1(15) . . . . ?
C14_11 N15_11 C28_11 C33_11 112.0(14) . . . . ?
C33_11 C28_11 C29_11 C30_11 -2.3(17) . . . . ?
N15_11 C28_11 C29_11 C30_11 176.4(15) . . . . ?
C28_11 C29_11 C30_11 C31_11 0.8(19) . . . . ?
C29_11 C30_11 C31_11 C32_11 1.1(17) . . . . ?
C29_11 C30_11 C31_11 N34_11 -176.2(17) . . . . ?
C30_11 C31_11 C32_11 C33_11 -1.6(17) . . . . ?
N34_11 C31_11 C32_11 C33_11 175.6(17) . . . . ?
C31_11 C32_11 C33_11 C28_11 0.2(19) . . . . ?
C29_11 C28_11 C33_11 C32_11 1.8(17) . . . . ?
N15_11 C28_11 C33_11 C32_11 -176.9(15) . . . . ?
C30_11 C31_11 N34_11 C34A_11 -100(2) . . . . ?
C32_11 C31_11 N34_11 C34A_11 83(2) . . . . ?
C30_11 C31_11 N34_11 Zn2 79.5(17) . . . . ?
C32_11 C31_11 N34_11 Zn2 -97.6(16) . . . . ?
C2_11 N1_11 C1A_11 C1B_11 -179.2(13) . . . . ?
Zn1 N1_11 C1A_11 C1B_11 3.9(18) . . . . ?
C31_11 N34_11 C34A_11 C34B_11 -177.9(15) . . . . ?
Zn2 N34_11 C34A_11 C34B_11 2(2) . . . . ?
N1_11 C1A_11 C1B_11 N1C_11 -2.0(19) . . . . ?
N1_11 C1A_11 C1B_11 C1G_11 -179.5(15) . . . . ?
N34_11 C34A_11 C34B_11 N34C_11 0(2) . . . . ?
N34_11 C34A_11 C34B_11 C34G_11 179.8(17) . . . . ?
C1G_11 C1B_11 N1C_11 C1D_11 1.8(17) . . . . ?
C1A_11 C1B_11 N1C_11 C1D_11 -175.4(15) . . . . ?
C1G_11 C1B_11 N1C_11 Zn1 176.1(11) . . . . ?
C1A_11 C1B_11 N1C_11 Zn1 -1.1(14) . . . . ?
C34G_11 C34B_11 N34C_11 C34D_11 -1.5(18) . . . . ?
C34A_11 C34B_11 N34C_11 C34D_11 178.3(17) . . . . ?
C34G_11 C34B_11 N34C_11 Zn2 177.7(12) . . . . ?
C34A_11 C34B_11 N34C_11 Zn2 -2.4(15) . . . . ?
C1B_11 N1C_11 C1D_11 C1E_11 -1.5(19) . . . . ?
Zn1 N1C_11 C1D_11 C1E_11 -174.5(13) . . . . ?
C34B_11 N34C_11 C34D_11 C34E_11 0(2) . . . . ?
Zn2 N34C_11 C34D_11 C34E_11 -179.0(14) . . . . ?
N1C_11 C1D_11 C1E_11 C1F_11 0(2) . . . . ?
N34C_11 C34D_11 C34E_11 C34F_11 2(2) . . . . ?
C1D_11 C1E_11 C1F_11 C1G_11 2(2) . . . . ?
C34D_11 C34E_11 C34F_11 C34G_11 -2(2) . . . . ?
C1E_11 C1F_11 C1G_11 C1B_11 -1.5(19) . . . . ?
N1C_11 C1B_11 C1G_11 C1F_11 -0.3(17) . . . . ?
C1A_11 C1B_11 C1G_11 C1F_11 176.9(15) . . . . ?
C34E_11 C34F_11 C34G_11 C34B_11 0(2) . . . . ?
N34C_11 C34B_11 C34G_11 C34F_11 1.3(17) . . . . ?
C34A_11 C34B_11 C34G_11 C34F_11 -178.5(16) . . . . ?
C1A_12 N1_12 C2_12 C3_12 107(2) . . . . ?
Zn4 N1_12 C2_12 C3_12 -79.2(17) . . . . ?
C1A_12 N1_12 C2_12 C7_12 -72(2) . . . . ?
Zn4 N1_12 C2_12 C7_12 101.1(17) . . . . ?
C7_12 C2_12 C3_12 C4_12 -1.9(18) . . . . ?
N1_12 C2_12 C3_12 C4_12 178.4(19) . . . . ?
C2_12 C3_12 C4_12 C5_12 1.5(19) . . . . ?
C3_12 C4_12 C5_12 C6_12 0.3(17) . . . . ?
C3_12 C4_12 C5_12 N8_12 -179.4(16) . . . . ?
C4_12 C5_12 C6_12 C7_12 -1.7(17) . . . . ?
N8_12 C5_12 C6_12 C7_12 178.0(17) . . . . ?
C5_12 C6_12 C7_12 C2_12 1.3(19) . . . . ?
C3_12 C2_12 C7_12 C6_12 0.5(17) . . . . ?
N1_12 C2_12 C7_12 C6_12 -179.8(19) . . . . ?
C6_12 C5_12 N8_12 C21_12 -80.8(16) . . . . ?
C4_12 C5_12 N8_12 C21_12 98.8(15) . . . . ?
C6_12 C5_12 N8_12 C9_12 104.7(15) . . . . ?
C4_12 C5_12 N8_12 C9_12 -75.7(15) . . . . ?
C21_12 N8_12 C9_12 O24_12 172.4(16) . . . . ?
C5_12 N8_12 C9_12 O24_12 -13.6(18) . . . . ?
C21_12 N8_12 C9_12 C10_12 -3.0(14) . . . . ?
C5_12 N8_12 C9_12 C10_12 171.0(13) . . . . ?
O24_12 C9_12 C10_12 C11_12 6.2(19) . . . . ?
N8_12 C9_12 C10_12 C11_12 -178.6(13) . . . . ?
O24_12 C9_12 C10_12 C22_12 -174.6(15) . . . . ?
N8_12 C9_12 C10_12 C22_12 0.6(13) . . . . ?
C22_12 C10_12 C11_12 C12_12 -2.7(16) . . . . ?
C9_12 C10_12 C11_12 C12_12 176.5(13) . . . . ?
C10_12 C11_12 C12_12 C13_12 1.5(17) . . . . ?
C11_12 C12_12 C13_12 C23_12 0.7(15) . . . . ?
C11_12 C12_12 C13_12 C14_12 178.9(12) . . . . ?
C12_12 C13_12 C14_12 O25_12 0.9(18) . . . . ?
C23_12 C13_12 C14_12 O25_12 179.1(14) . . . . ?
C12_12 C13_12 C14_12 N15_12 -178.8(11) . . . . ?
C23_12 C13_12 C14_12 N15_12 -0.6(12) . . . . ?
O25_12 C14_12 N15_12 C16_12 179.7(14) . . . . ?
C13_12 C14_12 N15_12 C16_12 -0.7(13) . . . . ?
O25_12 C14_12 N15_12 C28_12 -7.7(16) . . . . ?
C13_12 C14_12 N15_12 C28_12 171.9(11) . . . . ?
C14_12 N15_12 C16_12 O26_12 -178.8(14) . . . . ?
C28_12 N15_12 C16_12 O26_12 8.6(16) . . . . ?
C14_12 N15_12 C16_12 C17_12 1.5(13) . . . . ?
C28_12 N15_12 C16_12 C17_12 -171.2(11) . . . . ?
O26_12 C16_12 C17_12 C18_12 -0.3(18) . . . . ?
N15_12 C16_12 C17_12 C18_12 179.5(12) . . . . ?
O26_12 C16_12 C17_12 C23_12 179.2(14) . . . . ?
N15_12 C16_12 C17_12 C23_12 -1.1(12) . . . . ?
C23_12 C17_12 C18_12 C19_12 -1.0(16) . . . . ?
C16_12 C17_12 C18_12 C19_12 178.4(13) . . . . ?
C17_12 C18_12 C19_12 C20_12 0.9(18) . . . . ?
C18_12 C19_12 C20_12 C22_12 0.1(16) . . . . ?
C18_12 C19_12 C20_12 C21_12 -178.5(13) . . . . ?
C9_12 N8_12 C21_12 O27_12 -176.9(16) . . . . ?
C5_12 N8_12 C21_12 O27_12 9.2(18) . . . . ?
C9_12 N8_12 C21_12 C20_12 3.1(14) . . . . ?
C5_12 N8_12 C21_12 C20_12 -170.7(13) . . . . ?
C19_12 C20_12 C21_12 O27_12 -2.3(19) . . . . ?
C22_12 C20_12 C21_12 O27_12 179.1(16) . . . . ?
C19_12 C20_12 C21_12 N8_12 177.7(12) . . . . ?
C22_12 C20_12 C21_12 N8_12 -1.0(13) . . . . ?
C11_12 C10_12 C22_12 C20_12 -179.5(12) . . . . ?
C9_12 C10_12 C22_12 C20_12 1.3(12) . . . . ?
C11_12 C10_12 C22_12 C23_12 1.7(13) . . . . ?
C9_12 C10_12 C22_12 C23_12 -177.5(11) . . . . ?
C19_12 C20_12 C22_12 C10_12 -179.8(12) . . . . ?
C21_12 C20_12 C22_12 C10_12 -1.1(12) . . . . ?
C19_12 C20_12 C22_12 C23_12 -1.0(13) . . . . ?
C21_12 C20_12 C22_12 C23_12 177.7(11) . . . . ?
C18_12 C17_12 C23_12 C13_12 179.4(12) . . . . ?
C16_12 C17_12 C23_12 C13_12 -0.1(12) . . . . ?
C18_12 C17_12 C23_12 C22_12 0.1(13) . . . . ?
C16_12 C17_12 C23_12 C22_12 -179.3(10) . . . . ?
C12_12 C13_12 C23_12 C17_12 179.1(12) . . . . ?
C14_12 C13_12 C23_12 C17_12 0.9(12) . . . . ?
C12_12 C13_12 C23_12 C22_12 -1.6(13) . . . . ?
C14_12 C13_12 C23_12 C22_12 -179.8(10) . . . . ?
C10_12 C22_12 C23_12 C17_12 179.7(10) . . . . ?
C20_12 C22_12 C23_12 C17_12 0.9(12) . . . . ?
C10_12 C22_12 C23_12 C13_12 0.4(12) . . . . ?
C20_12 C22_12 C23_12 C13_12 -178.4(10) . . . . ?
C14_12 N15_12 C28_12 C29_12 90.4(14) . . . . ?
C16_12 N15_12 C28_12 C29_12 -96.3(14) . . . . ?
C14_12 N15_12 C28_12 C33_12 -87.6(13) . . . . ?
C16_12 N15_12 C28_12 C33_12 85.7(13) . . . . ?
C33_12 C28_12 C29_12 C30_12 0.6(16) . . . . ?
N15_12 C28_12 C29_12 C30_12 -177.3(15) . . . . ?
C28_12 C29_12 C30_12 C31_12 -0.4(18) . . . . ?
C29_12 C30_12 C31_12 C32_12 -0.2(17) . . . . ?
C29_12 C30_12 C31_12 N34_12 179.9(16) . . . . ?
C30_12 C31_12 C32_12 C33_12 0.5(17) . . . . ?
N34_12 C31_12 C32_12 C33_12 -179.5(16) . . . . ?
C31_12 C32_12 C33_12 C28_12 -0.3(18) . . . . ?
C29_12 C28_12 C33_12 C32_12 -0.3(16) . . . . ?
N15_12 C28_12 C33_12 C32_12 177.7(15) . . . . ?
C30_12 C31_12 N34_12 C34A_12 -98.7(17) . . . . ?
C32_12 C31_12 N34_12 C34A_12 81.4(18) . . . . ?
C30_12 C31_12 N34_12 Zn1 84.1(15) . . . . ?
C32_12 C31_12 N34_12 Zn1 -95.8(14) . . . . ?
C2_12 N1_12 C1A_12 C1B_12 -175.9(15) . . . . ?
Zn4 N1_12 C1A_12 C1B_12 10(2) . . . . ?
C31_12 N34_12 C34A_12 C34B_12 -178.3(12) . . . . ?
Zn1 N34_12 C34A_12 C34B_12 -0.6(16) . . . . ?
N1_12 C1A_12 C1B_12 N1C_12 -1(2) . . . . ?
N1_12 C1A_12 C1B_12 C1G_12 178.2(16) . . . . ?
N34_12 C34A_12 C34B_12 N34C_12 1.9(17) . . . . ?
N34_12 C34A_12 C34B_12 C34G_12 180.0(14) . . . . ?
C1G_12 C1B_12 N1C_12 C1D_12 -0.1(18) . . . . ?
C1A_12 C1B_12 N1C_12 C1D_12 178.5(17) . . . . ?
C1G_12 C1B_12 N1C_12 Zn4 172.0(13) . . . . ?
C1A_12 C1B_12 N1C_12 Zn4 -9.3(15) . . . . ?
C34G_12 C34B_12 N34C_12 C34D_12 -0.7(16) . . . . ?
C34A_12 C34B_12 N34C_12 C34D_12 177.3(13) . . . . ?
C34G_12 C34B_12 N34C_12 Zn1 179.7(11) . . . . ?
C34A_12 C34B_12 N34C_12 Zn1 -2.3(13) . . . . ?
C1B_12 N1C_12 C1D_12 C1E_12 1(2) . . . . ?
Zn4 N1C_12 C1D_12 C1E_12 -169.5(16) . . . . ?
C34B_12 N34C_12 C34D_12 C34E_12 1.0(19) . . . . ?
Zn1 N34C_12 C34D_12 C34E_12 -179.5(14) . . . . ?
N1C_12 C1D_12 C1E_12 C1F_12 -2(2) . . . . ?
N34C_12 C34D_12 C34E_12 C34F_12 -1(2) . . . . ?
C1D_12 C1E_12 C1F_12 C1G_12 1(2) . . . . ?
C34D_12 C34E_12 C34F_12 C34G_12 0.3(19) . . . . ?
C1E_12 C1F_12 C1G_12 C1B_12 0(2) . . . . ?
N1C_12 C1B_12 C1G_12 C1F_12 -0.5(18) . . . . ?
C1A_12 C1B_12 C1G_12 C1F_12 -179.1(17) . . . . ?
C34E_12 C34F_12 C34G_12 C34B_12 -0.1(18) . . . . ?
N34C_12 C34B_12 C34G_12 C34F_12 0.3(16) . . . . ?
C34A_12 C34B_12 C34G_12 C34F_12 -177.6(13) . . . . ?
C1A_13 N1_13 C2_13 C3_13 108(2) . . . . ?
Zn4 N1_13 C2_13 C3_13 -75.2(17) . . . . ?
C1A_13 N1_13 C2_13 C7_13 -73(2) . . . . ?
Zn4 N1_13 C2_13 C7_13 103.1(15) . . . . ?
C7_13 C2_13 C3_13 C4_13 -2.5(17) . . . . ?
N1_13 C2_13 C3_13 C4_13 175.8(17) . . . . ?
C2_13 C3_13 C4_13 C5_13 1.2(18) . . . . ?
C3_13 C4_13 C5_13 C6_13 0.7(17) . . . . ?
C3_13 C4_13 C5_13 N8_13 -179.1(16) . . . . ?
C4_13 C5_13 C6_13 C7_13 -1.3(17) . . . . ?
N8_13 C5_13 C6_13 C7_13 178.5(15) . . . . ?
C5_13 C6_13 C7_13 C2_13 0.1(18) . . . . ?
C3_13 C2_13 C7_13 C6_13 1.9(17) . . . . ?
N1_13 C2_13 C7_13 C6_13 -176.5(16) . . . . ?
C4_13 C5_13 N8_13 C9_13 -63.4(16) . . . . ?
C6_13 C5_13 N8_13 C9_13 116.7(14) . . . . ?
C4_13 C5_13 N8_13 C21_13 113.5(14) . . . . ?
C6_13 C5_13 N8_13 C21_13 -66.4(16) . . . . ?
C21_13 N8_13 C9_13 O24_13 -176.9(17) . . . . ?
C5_13 N8_13 C9_13 O24_13 0(2) . . . . ?
C21_13 N8_13 C9_13 C10_13 0.6(14) . . . . ?
C5_13 N8_13 C9_13 C10_13 177.2(14) . . . . ?
O24_13 C9_13 C10_13 C11_13 -1(2) . . . . ?
N8_13 C9_13 C10_13 C11_13 -178.0(14) . . . . ?
O24_13 C9_13 C10_13 C22_13 177.9(17) . . . . ?
N8_13 C9_13 C10_13 C22_13 0.6(13) . . . . ?
C22_13 C10_13 C11_13 C12_13 -1.0(17) . . . . ?
C9_13 C10_13 C11_13 C12_13 177.5(14) . . . . ?
C10_13 C11_13 C12_13 C13_13 1.6(19) . . . . ?
C11_13 C12_13 C13_13 C23_13 -0.4(16) . . . . ?
C11_13 C12_13 C13_13 C14_13 179.6(14) . . . . ?
C12_13 C13_13 C14_13 O25_13 -3(2) . . . . ?
C23_13 C13_13 C14_13 O25_13 176.7(17) . . . . ?
C12_13 C13_13 C14_13 N15_13 177.8(13) . . . . ?
C23_13 C13_13 C14_13 N15_13 -2.2(13) . . . . ?
O25_13 C14_13 N15_13 C16_13 -176.6(17) . . . . ?
C13_13 C14_13 N15_13 C16_13 2.3(14) . . . . ?
O25_13 C14_13 N15_13 C28_13 4.3(19) . . . . ?
C13_13 C14_13 N15_13 C28_13 -176.7(13) . . . . ?
C14_13 N15_13 C16_13 O26_13 -177.0(17) . . . . ?
C28_13 N15_13 C16_13 O26_13 2.1(19) . . . . ?
C14_13 N15_13 C16_13 C17_13 -0.6(14) . . . . ?
C28_13 N15_13 C16_13 C17_13 178.5(13) . . . . ?
O26_13 C16_13 C17_13 C18_13 -1(2) . . . . ?
N15_13 C16_13 C17_13 C18_13 -177.3(14) . . . . ?
O26_13 C16_13 C17_13 C23_13 175.0(16) . . . . ?
N15_13 C16_13 C17_13 C23_13 -1.4(13) . . . . ?
C23_13 C17_13 C18_13 C19_13 -2.0(17) . . . . ?
C16_13 C17_13 C18_13 C19_13 173.9(15) . . . . ?
C17_13 C18_13 C19_13 C20_13 4.0(19) . . . . ?
C18_13 C19_13 C20_13 C22_13 -2.8(17) . . . . ?
C18_13 C19_13 C20_13 C21_13 178.3(14) . . . . ?
C9_13 N8_13 C21_13 O27_13 176.9(17) . . . . ?
C5_13 N8_13 C21_13 O27_13 0.2(19) . . . . ?
C9_13 N8_13 C21_13 C20_13 -1.1(14) . . . . ?
C5_13 N8_13 C21_13 C20_13 -177.8(13) . . . . ?
C19_13 C20_13 C21_13 O27_13 1(2) . . . . ?
C22_13 C20_13 C21_13 O27_13 -177.4(17) . . . . ?
C19_13 C20_13 C21_13 N8_13 179.4(14) . . . . ?
C22_13 C20_13 C21_13 N8_13 0.5(13) . . . . ?
C19_13 C20_13 C22_13 C10_13 -178.3(14) . . . . ?
C21_13 C20_13 C22_13 C10_13 0.6(13) . . . . ?
C19_13 C20_13 C22_13 C23_13 -0.2(14) . . . . ?
C21_13 C20_13 C22_13 C23_13 178.7(12) . . . . ?
C11_13 C10_13 C22_13 C20_13 177.5(14) . . . . ?
C9_13 C10_13 C22_13 C20_13 -1.1(13) . . . . ?
C11_13 C10_13 C22_13 C23_13 -0.7(14) . . . . ?
C9_13 C10_13 C22_13 C23_13 -179.3(12) . . . . ?
C12_13 C13_13 C23_13 C17_13 -179.6(13) . . . . ?
C14_13 C13_13 C23_13 C17_13 0.4(13) . . . . ?
C12_13 C13_13 C23_13 C22_13 -1.3(14) . . . . ?
C14_13 C13_13 C23_13 C22_13 178.7(12) . . . . ?
C18_13 C17_13 C23_13 C13_13 177.4(14) . . . . ?
C16_13 C17_13 C23_13 C13_13 1.4(13) . . . . ?
C18_13 C17_13 C23_13 C22_13 -0.9(14) . . . . ?
C16_13 C17_13 C23_13 C22_13 -176.9(12) . . . . ?
C20_13 C22_13 C23_13 C13_13 -176.4(12) . . . . ?
C10_13 C22_13 C23_13 C13_13 1.8(13) . . . . ?
C20_13 C22_13 C23_13 C17_13 2.0(13) . . . . ?
C10_13 C22_13 C23_13 C17_13 -179.8(11) . . . . ?
C14_13 N15_13 C28_13 C29_13 68.2(15) . . . . ?
C16_13 N15_13 C28_13 C29_13 -110.9(14) . . . . ?
C14_13 N15_13 C28_13 C33_13 -112.4(14) . . . . ?
C16_13 N15_13 C28_13 C33_13 68.5(15) . . . . ?
C33_13 C28_13 C29_13 C30_13 -0.2(17) . . . . ?
N15_13 C28_13 C29_13 C30_13 179.2(15) . . . . ?
C28_13 C29_13 C30_13 C31_13 1.2(18) . . . . ?
C29_13 C30_13 C31_13 C32_13 -2.2(16) . . . . ?
C29_13 C30_13 C31_13 N34_13 -179.8(16) . . . . ?
C30_13 C31_13 C32_13 C33_13 2.2(17) . . . . ?
N34_13 C31_13 C32_13 C33_13 179.7(16) . . . . ?
C31_13 C32_13 C33_13 C28_13 -1.2(18) . . . . ?
C29_13 C28_13 C33_13 C32_13 0.1(16) . . . . ?
N15_13 C28_13 C33_13 C32_13 -179.2(15) . . . . ?
C30_13 C31_13 N34_13 C34A_13 -117.5(18) . . . . ?
C32_13 C31_13 N34_13 C34A_13 65(2) . . . . ?
C30_13 C31_13 N34_13 Zn2 67.3(17) . . . . ?
C32_13 C31_13 N34_13 Zn2 -110.2(15) . . . . ?
C2_13 N1_13 C1A_13 C1B_13 -179.0(15) . . . . ?
Zn4 N1_13 C1A_13 C1B_13 4(2) . . . . ?
C31_13 N34_13 C34A_13 C34B_13 178.4(14) . . . . ?
Zn2 N34_13 C34A_13 C34B_13 -6(2) . . . . ?
N1_13 C1A_13 C1B_13 N1C_13 -2(2) . . . . ?
N1_13 C1A_13 C1B_13 C1G_13 -176.8(16) . . . . ?
N34_13 C34A_13 C34B_13 N34C_13 -2(2) . . . . ?
N34_13 C34A_13 C34B_13 C34G_13 179.1(16) . . . . ?
C1G_13 C1B_13 N1C_13 C1D_13 0.9(17) . . . . ?
C1A_13 C1B_13 N1C_13 C1D_13 -173.9(16) . . . . ?
C1G_13 C1B_13 N1C_13 Zn4 172.8(13) . . . . ?
C1A_13 C1B_13 N1C_13 Zn4 -2.0(15) . . . . ?
C34G_13 C34B_13 N34C_13 C34D_13 4.5(18) . . . . ?
C34A_13 C34B_13 N34C_13 C34D_13 -173.9(15) . . . . ?
C34G_13 C34B_13 N34C_13 Zn2 -172.1(12) . . . . ?
C34A_13 C34B_13 N34C_13 Zn2 9.5(14) . . . . ?
C1B_13 N1C_13 C1D_13 C1E_13 1(2) . . . . ?
Zn4 N1C_13 C1D_13 C1E_13 -169.3(17) . . . . ?
C34B_13 N34C_13 C34D_13 C34E_13 -2(2) . . . . ?
Zn2 N34C_13 C34D_13 C34E_13 174.5(14) . . . . ?
N1C_13 C1D_13 C1E_13 C1F_13 -1(2) . . . . ?
N34C_13 C34D_13 C34E_13 C34F_13 -2(2) . . . . ?
C1D_13 C1E_13 C1F_13 C1G_13 -1(2) . . . . ?
C34D_13 C34E_13 C34F_13 C34G_13 2(2) . . . . ?
C1E_13 C1F_13 C1G_13 C1B_13 3.1(19) . . . . ?
N1C_13 C1B_13 C1G_13 C1F_13 -3.2(17) . . . . ?
C1A_13 C1B_13 C1G_13 C1F_13 171.4(16) . . . . ?
C34E_13 C34F_13 C34G_13 C34B_13 0.2(19) . . . . ?
N34C_13 C34B_13 C34G_13 C34F_13 -3.8(17) . . . . ?
C34A_13 C34B_13 C34G_13 C34F_13 174.5(16) . . . . ?
C1A_14 N1_14 C2_14 C3_14 83(2) . . . . ?
Zn3 N1_14 C2_14 C3_14 -89.7(16) . . . . ?
C1A_14 N1_14 C2_14 C7_14 -97.8(18) . . . . ?
Zn3 N1_14 C2_14 C7_14 89.5(15) . . . . ?
C7_14 C2_14 C3_14 C4_14 1.6(17) . . . . ?
N1_14 C2_14 C3_14 C4_14 -179.2(16) . . . . ?
C2_14 C3_14 C4_14 C5_14 -0.3(18) . . . . ?
C3_14 C4_14 C5_14 C6_14 -1.4(16) . . . . ?
C3_14 C4_14 C5_14 N8_14 175.2(14) . . . . ?
C4_14 C5_14 C6_14 C7_14 1.8(16) . . . . ?
N8_14 C5_14 C6_14 C7_14 -174.7(14) . . . . ?
C5_14 C6_14 C7_14 C2_14 -0.6(17) . . . . ?
C3_14 C2_14 C7_14 C6_14 -1.1(16) . . . . ?
N1_14 C2_14 C7_14 C6_14 179.7(15) . . . . ?
C4_14 C5_14 N8_14 C21_14 99.6(13) . . . . ?
C6_14 C5_14 N8_14 C21_14 -83.7(14) . . . . ?
C4_14 C5_14 N8_14 C9_14 -82.0(14) . . . . ?
C6_14 C5_14 N8_14 C9_14 94.6(14) . . . . ?
C21_14 N8_14 C9_14 O24_14 -178.8(15) . . . . ?
C5_14 N8_14 C9_14 O24_14 3.0(18) . . . . ?
C21_14 N8_14 C9_14 C10_14 3.0(14) . . . . ?
C5_14 N8_14 C9_14 C10_14 -175.2(13) . . . . ?
O24_14 C9_14 C10_14 C11_14 -2.4(19) . . . . ?
N8_14 C9_14 C10_14 C11_14 175.6(12) . . . . ?
O24_14 C9_14 C10_14 C22_14 179.2(15) . . . . ?
N8_14 C9_14 C10_14 C22_14 -2.8(13) . . . . ?
C22_14 C10_14 C11_14 C12_14 -1.5(16) . . . . ?
C9_14 C10_14 C11_14 C12_14 -179.9(13) . . . . ?
C10_14 C11_14 C12_14 C13_14 -1.4(18) . . . . ?
C11_14 C12_14 C13_14 C23_14 2.9(15) . . . . ?
C11_14 C12_14 C13_14 C14_14 -174.8(13) . . . . ?
C12_14 C13_14 C14_14 O25_14 -2.8(19) . . . . ?
C23_14 C13_14 C14_14 O25_14 179.4(15) . . . . ?
C12_14 C13_14 C14_14 N15_14 176.4(12) . . . . ?
C23_14 C13_14 C14_14 N15_14 -1.4(12) . . . . ?
O25_14 C14_14 N15_14 C16_14 -177.4(16) . . . . ?
C13_14 C14_14 N15_14 C16_14 3.4(14) . . . . ?
O25_14 C14_14 N15_14 C28_14 10.3(18) . . . . ?
C13_14 C14_14 N15_14 C28_14 -168.9(13) . . . . ?
C14_14 N15_14 C16_14 O26_14 -177.6(16) . . . . ?
C28_14 N15_14 C16_14 O26_14 -5.1(19) . . . . ?
C14_14 N15_14 C16_14 C17_14 -2.2(14) . . . . ?
C28_14 N15_14 C16_14 C17_14 170.3(12) . . . . ?
O26_14 C16_14 C17_14 C18_14 -2.3(19) . . . . ?
N15_14 C16_14 C17_14 C18_14 -177.7(12) . . . . ?
O26_14 C16_14 C17_14 C23_14 174.4(16) . . . . ?
N15_14 C16_14 C17_14 C23_14 -1.0(13) . . . . ?
C23_14 C17_14 C18_14 C19_14 0.5(16) . . . . ?
C16_14 C17_14 C18_14 C19_14 177.2(13) . . . . ?
C17_14 C18_14 C19_14 C20_14 -1.7(18) . . . . ?
C18_14 C19_14 C20_14 C22_14 0.5(16) . . . . ?
C18_14 C19_14 C20_14 C21_14 -178.5(13) . . . . ?
C9_14 N8_14 C21_14 O27_14 176.1(15) . . . . ?
C5_14 N8_14 C21_14 O27_14 -5.7(18) . . . . ?
C9_14 N8_14 C21_14 C20_14 -1.2(13) . . . . ?
C5_14 N8_14 C21_14 C20_14 177.0(12) . . . . ?
C19_14 C20_14 C21_14 O27_14 0.8(19) . . . . ?
C22_14 C20_14 C21_14 O27_14 -178.1(15) . . . . ?
C19_14 C20_14 C21_14 N8_14 177.9(13) . . . . ?
C22_14 C20_14 C21_14 N8_14 -1.0(13) . . . . ?
C11_14 C10_14 C22_14 C20_14 -177.7(12) . . . . ?
C9_14 C10_14 C22_14 C20_14 0.8(12) . . . . ?
C11_14 C10_14 C22_14 C23_14 2.7(13) . . . . ?
C9_14 C10_14 C22_14 C23_14 -178.9(11) . . . . ?
C19_14 C20_14 C22_14 C10_14 -177.8(12) . . . . ?
C21_14 C20_14 C22_14 C10_14 1.2(13) . . . . ?
C19_14 C20_14 C22_14 C23_14 1.9(13) . . . . ?
C21_14 C20_14 C22_14 C23_14 -179.2(11) . . . . ?
C18_14 C17_14 C23_14 C22_14 1.9(13) . . . . ?
C16_14 C17_14 C23_14 C22_14 -174.8(11) . . . . ?
C18_14 C17_14 C23_14 C13_14 179.5(12) . . . . ?
C16_14 C17_14 C23_14 C13_14 2.8(13) . . . . ?
C10_14 C22_14 C23_14 C17_14 176.6(10) . . . . ?
C20_14 C22_14 C23_14 C17_14 -3.0(12) . . . . ?
C10_14 C22_14 C23_14 C13_14 -1.1(12) . . . . ?
C20_14 C22_14 C23_14 C13_14 179.2(10) . . . . ?
C12_14 C13_14 C23_14 C17_14 -179.4(12) . . . . ?
C14_14 C13_14 C23_14 C17_14 -1.6(12) . . . . ?
C12_14 C13_14 C23_14 C22_14 -1.7(13) . . . . ?
C14_14 C13_14 C23_14 C22_14 176.1(11) . . . . ?
C14_14 N15_14 C28_14 C29_14 89.1(14) . . . . ?
C16_14 N15_14 C28_14 C29_14 -84.1(14) . . . . ?
C14_14 N15_14 C28_14 C33_14 -92.8(14) . . . . ?
C16_14 N15_14 C28_14 C33_14 94.1(14) . . . . ?
C33_14 C28_14 C29_14 C30_14 -0.1(17) . . . . ?
N15_14 C28_14 C29_14 C30_14 178.0(15) . . . . ?
C28_14 C29_14 C30_14 C31_14 0.1(18) . . . . ?
C29_14 C30_14 C31_14 C32_14 -0.2(17) . . . . ?
C29_14 C30_14 C31_14 N34_14 -177.7(16) . . . . ?
C30_14 C31_14 C32_14 C33_14 0.3(16) . . . . ?
N34_14 C31_14 C32_14 C33_14 177.8(16) . . . . ?
C31_14 C32_14 C33_14 C28_14 -0.4(17) . . . . ?
C29_14 C28_14 C33_14 C32_14 0.3(16) . . . . ?
N15_14 C28_14 C33_14 C32_14 -177.8(15) . . . . ?
C32_14 C31_14 N34_14 C34A_14 73(2) . . . . ?
C30_14 C31_14 N34_14 C34A_14 -109.3(18) . . . . ?
C32_14 C31_14 N34_14 Zn1 -106.8(15) . . . . ?
C30_14 C31_14 N34_14 Zn1 70.7(17) . . . . ?
C2_14 N1_14 C1A_14 C1B_14 178.9(14) . . . . ?
Zn3 N1_14 C1A_14 C1B_14 -7.4(19) . . . . ?
C31_14 N34_14 C34A_14 C34B_14 177.2(14) . . . . ?
Zn1 N34_14 C34A_14 C34B_14 -2.8(19) . . . . ?
N1_14 C1A_14 C1B_14 N1C_14 -1.8(19) . . . . ?
N1_14 C1A_14 C1B_14 C1G_14 179.6(15) . . . . ?
N34_14 C34A_14 C34B_14 N34C_14 0.2(19) . . . . ?
N34_14 C34A_14 C34B_14 C34G_14 -179.0(15) . . . . ?
C1G_14 C1B_14 N1C_14 C1D_14 0.6(17) . . . . ?
C1A_14 C1B_14 N1C_14 C1D_14 -178.0(15) . . . . ?
C1G_14 C1B_14 N1C_14 Zn3 -170.4(12) . . . . ?
C1A_14 C1B_14 N1C_14 Zn3 11.0(15) . . . . ?
C34G_14 C34B_14 N34C_14 C34D_14 1.3(18) . . . . ?
C34A_14 C34B_14 N34C_14 C34D_14 -177.9(16) . . . . ?
C34G_14 C34B_14 N34C_14 Zn1 -178.3(13) . . . . ?
C34A_14 C34B_14 N34C_14 Zn1 2.5(15) . . . . ?
C1B_14 N1C_14 C1D_14 C1E_14 -2.4(19) . . . . ?
Zn3 N1C_14 C1D_14 C1E_14 167.5(15) . . . . ?
C34B_14 N34C_14 C34D_14 C34E_14 0(2) . . . . ?
Zn1 N34C_14 C34D_14 C34E_14 179.1(15) . . . . ?
N1C_14 C1D_14 C1E_14 C1F_14 3(2) . . . . ?
N34C_14 C34D_14 C34E_14 C34F_14 -1(2) . . . . ?
C1D_14 C1E_14 C1F_14 C1G_14 -1.2(19) . . . . ?
C34D_14 C34E_14 C34F_14 C34G_14 1(2) . . . . ?
N1C_14 C1B_14 C1G_14 C1F_14 0.8(17) . . . . ?
C1A_14 C1B_14 C1G_14 C1F_14 179.4(15) . . . . ?
C1E_14 C1F_14 C1G_14 C1B_14 -0.5(18) . . . . ?
C34E_14 C34F_14 C34G_14 C34B_14 0(2) . . . . ?
N34C_14 C34B_14 C34G_14 C34F_14 -0.9(17) . . . . ?
C34A_14 C34B_14 C34G_14 C34F_14 178.3(16) . . . . ?
C1A_15 N1_15 C2_15 C7_15 -62(2) . . . . ?
Zn3 N1_15 C2_15 C7_15 110.5(15) . . . . ?
C1A_15 N1_15 C2_15 C3_15 117.3(18) . . . . ?
Zn3 N1_15 C2_15 C3_15 -70.1(17) . . . . ?
C7_15 C2_15 C3_15 C4_15 0.2(17) . . . . ?
N1_15 C2_15 C3_15 C4_15 -179.2(18) . . . . ?
C2_15 C3_15 C4_15 C5_15 0.5(19) . . . . ?
C3_15 C4_15 C5_15 C6_15 -0.8(17) . . . . ?
C3_15 C4_15 C5_15 N8_15 174.5(16) . . . . ?
C4_15 C5_15 C6_15 C7_15 0.3(17) . . . . ?
N8_15 C5_15 C6_15 C7_15 -174.6(16) . . . . ?
C3_15 C2_15 C7_15 C6_15 -0.6(17) . . . . ?
N1_15 C2_15 C7_15 C6_15 178.8(17) . . . . ?
C5_15 C6_15 C7_15 C2_15 0.4(19) . . . . ?
C6_15 C5_15 N8_15 C9_15 -102.9(15) . . . . ?
C4_15 C5_15 N8_15 C9_15 82.1(14) . . . . ?
C6_15 C5_15 N8_15 C21_15 79.5(16) . . . . ?
C4_15 C5_15 N8_15 C21_15 -95.5(14) . . . . ?
C21_15 N8_15 C9_15 O24_15 -172.4(15) . . . . ?
C5_15 N8_15 C9_15 O24_15 10.2(18) . . . . ?
C21_15 N8_15 C9_15 C10_15 3.7(14) . . . . ?
C5_15 N8_15 C9_15 C10_15 -173.8(12) . . . . ?
O24_15 C9_15 C10_15 C11_15 -6.8(19) . . . . ?
N8_15 C9_15 C10_15 C11_15 177.2(12) . . . . ?
O24_15 C9_15 C10_15 C22_15 175.2(15) . . . . ?
N8_15 C9_15 C10_15 C22_15 -0.8(13) . . . . ?
C22_15 C10_15 C11_15 C12_15 -1.0(16) . . . . ?
C9_15 C10_15 C11_15 C12_15 -178.9(13) . . . . ?
C10_15 C11_15 C12_15 C13_15 3.1(18) . . . . ?
C11_15 C12_15 C13_15 C23_15 -3.0(16) . . . . ?
C11_15 C12_15 C13_15 C14_15 173.8(14) . . . . ?
C12_15 C13_15 C14_15 O25_15 4.8(19) . . . . ?
C23_15 C13_15 C14_15 O25_15 -178.3(16) . . . . ?
C12_15 C13_15 C14_15 N15_15 -177.6(13) . . . . ?
C23_15 C13_15 C14_15 N15_15 -0.7(13) . . . . ?
O25_15 C14_15 N15_15 C16_15 177.5(16) . . . . ?
C13_15 C14_15 N15_15 C16_15 -0.2(14) . . . . ?
O25_15 C14_15 N15_15 C28_15 0.4(18) . . . . ?
C13_15 C14_15 N15_15 C28_15 -177.3(12) . . . . ?
C14_15 N15_15 C16_15 O26_15 178.0(15) . . . . ?
C28_15 N15_15 C16_15 O26_15 -5.0(18) . . . . ?
C14_15 N15_15 C16_15 C17_15 0.3(14) . . . . ?
C28_15 N15_15 C16_15 C17_15 177.4(12) . . . . ?
O26_15 C16_15 C17_15 C18_15 1.5(18) . . . . ?
N15_15 C16_15 C17_15 C18_15 179.2(11) . . . . ?
O26_15 C16_15 C17_15 C23_15 -177.3(15) . . . . ?
N15_15 C16_15 C17_15 C23_15 0.4(12) . . . . ?
C23_15 C17_15 C18_15 C19_15 0.9(15) . . . . ?
C16_15 C17_15 C18_15 C19_15 -177.9(12) . . . . ?
C17_15 C18_15 C19_15 C20_15 1.0(18) . . . . ?
C18_15 C19_15 C20_15 C22_15 -1.4(15) . . . . ?
C18_15 C19_15 C20_15 C21_15 175.1(13) . . . . ?
C9_15 N8_15 C21_15 O27_15 171.7(14) . . . . ?
C5_15 N8_15 C21_15 O27_15 -10.9(17) . . . . ?
C9_15 N8_15 C21_15 C20_15 -3.7(13) . . . . ?
C5_15 N8_15 C21_15 C20_15 173.7(12) . . . . ?
C19_15 C20_15 C21_15 O27_15 9.4(18) . . . . ?
C22_15 C20_15 C21_15 O27_15 -174.2(13) . . . . ?
C19_15 C20_15 C21_15 N8_15 -175.4(12) . . . . ?
C22_15 C20_15 C21_15 N8_15 1.0(12) . . . . ?
C19_15 C20_15 C22_15 C10_15 178.1(12) . . . . ?
C21_15 C20_15 C22_15 C10_15 1.6(12) . . . . ?
C19_15 C20_15 C22_15 C23_15 -0.2(12) . . . . ?
C21_15 C20_15 C22_15 C23_15 -176.7(10) . . . . ?
C11_15 C10_15 C22_15 C20_15 -179.7(12) . . . . ?
C9_15 C10_15 C22_15 C20_15 -1.7(12) . . . . ?
C11_15 C10_15 C22_15 C23_15 -1.4(13) . . . . ?
C9_15 C10_15 C22_15 C23_15 176.6(11) . . . . ?
C18_15 C17_15 C23_15 C13_15 179.9(12) . . . . ?
C16_15 C17_15 C23_15 C13_15 -1.3(12) . . . . ?
C18_15 C17_15 C23_15 C22_15 -2.5(13) . . . . ?
C16_15 C17_15 C23_15 C22_15 176.3(11) . . . . ?
C12_15 C13_15 C23_15 C17_15 178.3(13) . . . . ?
C14_15 C13_15 C23_15 C17_15 1.4(12) . . . . ?
C12_15 C13_15 C23_15 C22_15 0.7(13) . . . . ?
C14_15 C13_15 C23_15 C22_15 -176.2(11) . . . . ?
C20_15 C22_15 C23_15 C17_15 2.2(12) . . . . ?
C10_15 C22_15 C23_15 C17_15 -176.2(10) . . . . ?
C20_15 C22_15 C23_15 C13_15 179.8(9) . . . . ?
C10_15 C22_15 C23_15 C13_15 1.5(12) . . . . ?
C16_15 N15_15 C28_15 C33_15 -86.5(14) . . . . ?
C14_15 N15_15 C28_15 C33_15 90.9(13) . . . . ?
C16_15 N15_15 C28_15 C29_15 95.4(14) . . . . ?
C14_15 N15_15 C28_15 C29_15 -87.2(14) . . . . ?
C33_15 C28_15 C29_15 C30_15 -0.6(16) . . . . ?
N15_15 C28_15 C29_15 C30_15 177.4(15) . . . . ?
C28_15 C29_15 C30_15 C31_15 -0.1(17) . . . . ?
C29_15 C30_15 C31_15 C32_15 1.0(16) . . . . ?
C29_15 C30_15 C31_15 N34_15 179.7(15) . . . . ?
C30_15 C31_15 C32_15 C33_15 -1.2(16) . . . . ?
N34_15 C31_15 C32_15 C33_15 -179.8(16) . . . . ?
C31_15 C32_15 C33_15 C28_15 0.4(18) . . . . ?
C29_15 C28_15 C33_15 C32_15 0.5(17) . . . . ?
N15_15 C28_15 C33_15 C32_15 -177.7(15) . . . . ?
C30_15 C31_15 N34_15 C34A_15 -121.9(16) . . . . ?
C32_15 C31_15 N34_15 C34A_15 57(2) . . . . ?
C30_15 C31_15 N34_15 Zn2 73.5(16) . . . . ?
C32_15 C31_15 N34_15 Zn2 -107.8(15) . . . . ?
C2_15 N1_15 C1A_15 C1B_15 179.3(13) . . . . ?
Zn3 N1_15 C1A_15 C1B_15 6(2) . . . . ?
C31_15 N34_15 C34A_15 C34B_15 -175.2(13) . . . . ?
Zn2 N34_15 C34A_15 C34B_15 -7.7(18) . . . . ?
N1_15 C1A_15 C1B_15 N1C_15 -1(2) . . . . ?
N1_15 C1A_15 C1B_15 C1G_15 177.3(15) . . . . ?
N34_15 C34A_15 C34B_15 N34C_15 3.2(19) . . . . ?
N34_15 C34A_15 C34B_15 C34G_15 -177.7(16) . . . . ?
C1G_15 C1B_15 N1C_15 C1D_15 -4.4(16) . . . . ?
C1A_15 C1B_15 N1C_15 C1D_15 173.7(14) . . . . ?
C1G_15 C1B_15 N1C_15 Zn3 177.5(10) . . . . ?
C1A_15 C1B_15 N1C_15 Zn3 -4.5(13) . . . . ?
C34G_15 C34B_15 N34C_15 C34D_15 -1.5(17) . . . . ?
C34A_15 C34B_15 N34C_15 C34D_15 177.7(15) . . . . ?
C34G_15 C34B_15 N34C_15 Zn2 -175.4(13) . . . . ?
C34A_15 C34B_15 N34C_15 Zn2 3.8(15) . . . . ?
C1B_15 N1C_15 C1D_15 C1E_15 5.1(19) . . . . ?
Zn3 N1C_15 C1D_15 C1E_15 -177.2(12) . . . . ?
C34B_15 N34C_15 C34D_15 C34E_15 0(2) . . . . ?
Zn2 N34C_15 C34D_15 C34E_15 173.2(16) . . . . ?
N1C_15 C1D_15 C1E_15 C1F_15 -3(2) . . . . ?
N34C_15 C34D_15 C34E_15 C34F_15 1(2) . . . . ?
C1D_15 C1E_15 C1F_15 C1G_15 -0.3(19) . . . . ?
C34D_15 C34E_15 C34F_15 C34G_15 -0.6(19) . . . . ?
N1C_15 C1B_15 C1G_15 C1F_15 1.5(17) . . . . ?
C1A_15 C1B_15 C1G_15 C1F_15 -176.4(14) . . . . ?
C1E_15 C1F_15 C1G_15 C1B_15 0.9(18) . . . . ?
C34E_15 C34F_15 C34G_15 C34B_15 -0.8(19) . . . . ?
N34C_15 C34B_15 C34G_15 C34F_15 1.9(17) . . . . ?
C34A_15 C34B_15 C34G_15 C34F_15 -177.2(16) . . . . ?
O3_60 S1_60 C4_60 F7_60 62(2) . . . . ?
O2_60 S1_60 C4_60 F7_60 -171(2) . . . . ?
N8_60 S1_60 C4_60 F7_60 -53(2) . . . . ?
O3_60 S1_60 C4_60 F6_60 -56(2) . . . . ?
O2_60 S1_60 C4_60 F6_60 71(2) . . . . ?
N8_60 S1_60 C4_60 F6_60 -170.5(17) . . . . ?
O3_60 S1_60 C4_60 F5_60 177.5(19) . . . . ?
O2_60 S1_60 C4_60 F5_60 -55(2) . . . . ?
N8_60 S1_60 C4_60 F5_60 63(2) . . . . ?
O3_60 S1_60 N8_60 S9_60 163.5(18) . . . . ?
O2_60 S1_60 N8_60 S9_60 29(2) . . . . ?
C4_60 S1_60 N8_60 S9_60 -86(2) . . . . ?
S1_60 N8_60 S9_60 O10_60 22(2) . . . . ?
S1_60 N8_60 S9_60 O11_60 163(2) . . . . ?
S1_60 N8_60 S9_60 C12_60 -91(2) . . . . ?
O10_60 S9_60 C12_60 F14_60 70(2) . . . . ?
O11_60 S9_60 C12_60 F14_60 -59(2) . . . . ?
N8_60 S9_60 C12_60 F14_60 -172.2(18) . . . . ?
O10_60 S9_60 C12_60 F13_60 -53(2) . . . . ?
O11_60 S9_60 C12_60 F13_60 177.8(18) . . . . ?
N8_60 S9_60 C12_60 F13_60 64.8(19) . . . . ?
O10_60 S9_60 C12_60 F15_60 -167.9(19) . . . . ?
O11_60 S9_60 C12_60 F15_60 63(2) . . . . ?
N8_60 S9_60 C12_60 F15_60 -50(2) . . . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dmw95_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1061977'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C342 H327 N51 O3 Zn10, 8(C F3 O3 S)'
_chemical_formula_sum            'C350 H327 F24 N51 O27 S8 Zn10'
_chemical_formula_weight         7045.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3062 1.3615 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

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

_cell_length_a                   35.2240(14)
_cell_length_b                   35.2240(14)
_cell_length_c                   43.354(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     46584(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      4.289
_cell_measurement_theta_max      33.657

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_F_000             14576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_measurement_device_type  
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            244576
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.1946
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.647
_diffrn_reflns_theta_max         16.680
_diffrn_reflns_theta_full        16.680
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9422
_reflns_number_gt                6832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
Bruker APEX II
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1608P)²+69.6020P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9422
_refine_ls_number_parameters     1257
_refine_ls_number_restraints     1463
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.2977
_refine_ls_wR_factor_gt          0.2721
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28514(6) 0.02290(6) 0.49973(4) 0.1388(8) Uani 1 1 d . . . . .
Zn2 Zn 0.6667 0.3333 0.11710(6) 0.1235(10) Uani 1 3 d S T P . .
Zn3 Zn 0.42650(6) 0.12660(7) 0.27811(4) 0.1547(8) Uani 1 1 d . . . . .
Zn4 Zn 0.49625(6) 0.37538(5) 0.49397(4) 0.1321(7) Uani 1 1 d . . . . .
N1 N 0.2946(4) -0.0080(3) 0.5380(2) 0.147(4) Uani 1 1 d D U . . .
N2 N 0.3384(3) 0.0764(3) 0.5224(3) 0.119(3) Uani 1 1 d D U . . .
N3 N 0.6759(3) 0.6729(3) 0.4733(3) 0.117(3) Uani 1 1 d D U . . .
N4 N 0.7259(4) 0.7634(4) 0.4754(2) 0.161(4) Uani 1 1 d D U . . .
N5 N 0.5174(4) 0.4277(3) 0.5241(2) 0.117(3) Uani 1 1 d D U . . .
N6 N 0.4603(4) 0.3311(4) 0.5283(3) 0.120(3) Uani 1 1 d D U . . .
N7 N 0.4627(5) 0.3242(4) 0.4636(3) 0.150(4) Uani 1 1 d D U . . .
N8 N 0.5151(4) 0.4218(4) 0.4591(2) 0.121(3) Uani 1 1 d D U . . .
N9 N 0.2327(4) 0.0305(5) 0.5165(3) 0.176(5) Uani 1 1 d D U . . .
N10 N 0.2724(4) 0.0543(4) 0.4606(3) 0.141(4) Uani 1 1 d D U . . .
N11 N 0.6537(3) 0.2738(3) 0.1409(2) 0.119(3) Uani 1 1 d D U . . .
N12 N 0.7062(3) 0.3127(3) 0.0925(2) 0.129(3) Uani 1 1 d D U . . .
N13 N 0.4515(4) 0.1817(5) 0.2518(3) 0.157(4) Uani 1 1 d D U . . .
N14 N 0.3879(4) 0.1455(4) 0.3031(3) 0.144(4) Uani 1 1 d D U . . .
N15 N 0.4113(4) 0.0802(3) 0.3120(2) 0.119(3) Uani 1 1 d D U . . .
N16 N 0.4773(4) 0.1198(4) 0.2617(3) 0.131(3) Uani 1 1 d D U . . .
N17 N 0.3752(5) 0.0778(5) 0.2448(3) 0.165(5) Uani 1 1 d D U . . .
C2 C 0.2733(4) -0.0511(3) 0.5442(3) 0.180(7) Uani 1 1 d D U . . .
H2 H 0.2482 -0.0698 0.5322 0.216 Uiso 1 1 calc R U . . .
C3 C 0.2859(6) -0.0697(3) 0.5671(4) 0.218(9) Uani 1 1 d D U . . .
H3 H 0.2706 -0.1006 0.5703 0.262 Uiso 1 1 calc R U . . .
C4 C 0.3211(6) -0.0425(4) 0.5852(4) 0.203(8) Uani 1 1 d D U . . .
H4 H 0.3291 -0.0540 0.6022 0.243 Uiso 1 1 calc R U . . .
C5 C 0.3448(4) 0.0018(4) 0.5786(3) 0.151(5) Uani 1 1 d D U . . .
H5 H 0.3702 0.0208 0.5902 0.182 Uiso 1 1 calc R U . . .
C6 C 0.3307(4) 0.0180(3) 0.5546(3) 0.137(5) Uani 1 1 d D U . . .
C1 C 0.3513(5) 0.0647(4) 0.5465(3) 0.121(4) Uani 1 1 d D U . . .
H1 H 0.3741 0.0861 0.5591 0.146 Uiso 1 1 calc R U . . .
C7 C 0.3615(3) 0.1228(2) 0.51558(19) 0.112(4) Uani 1 1 d DG U . . .
C8 C 0.4068(3) 0.1476(3) 0.51843(19) 0.120(4) Uani 1 1 d G U . . .
H8 H 0.4231 0.1340 0.5246 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4284(2) 0.1923(3) 0.5123(2) 0.117(4) Uani 1 1 d G U . . .
H9 H 0.4593 0.2093 0.5143 0.140 Uiso 1 1 calc R U . . .
C10 C 0.4046(3) 0.2122(2) 0.50333(19) 0.121(4) Uani 1 1 d DG U . . .
C11 C 0.3593(3) 0.1874(3) 0.50048(19) 0.121(4) Uani 1 1 d G U . . .
H11 H 0.3430 0.2011 0.4943 0.145 Uiso 1 1 calc R U . . .
C12 C 0.3377(2) 0.1427(3) 0.5066(2) 0.131(4) Uani 1 1 d G U . . .
H12 H 0.3067 0.1258 0.5047 0.157 Uiso 1 1 calc R U . . .
C13 C 0.4289(4) 0.2618(3) 0.5005(3) 0.119(4) Uani 1 1 d D U . . .
C14 C 0.4419(5) 0.2794(4) 0.4702(3) 0.127(4) Uani 1 1 d D U . . .
C15 C 0.4345(6) 0.2549(4) 0.4409(3) 0.170(6) Uani 1 1 d D U . . .
C16 C 0.4523(7) 0.2842(5) 0.4177(3) 0.173(6) Uani 1 1 d D U . . .
C17 C 0.4676(6) 0.3270(5) 0.4318(4) 0.168(6) Uani 1 1 d D U . . .
C18 C 0.4881(6) 0.3687(5) 0.4168(3) 0.164(6) Uani 1 1 d D U . . .
H18 H 0.4887 0.3675 0.3949 0.196 Uiso 1 1 calc R U . . .
C19 C 0.5074(5) 0.4110(5) 0.4293(3) 0.139(5) Uani 1 1 d D U . . .
C20 C 0.5255(5) 0.4476(5) 0.4088(3) 0.149(5) Uani 1 1 d D U . . .
C21 C 0.5459(5) 0.4825(4) 0.4283(3) 0.124(4) Uani 1 1 d D U . . .
C22 C 0.5404(4) 0.4677(4) 0.4601(3) 0.115(4) Uani 1 1 d D U . . .
C23 C 0.5540(4) 0.4894(3) 0.4881(3) 0.107(3) Uani 1 1 d D U . . .
C24 C 0.5443(4) 0.4730(4) 0.5186(3) 0.105(3) Uani 1 1 d D U . . .
C25 C 0.5566(4) 0.4964(4) 0.5469(3) 0.111(4) Uani 1 1 d D U . . .
C26 C 0.5348(5) 0.4658(5) 0.5696(3) 0.124(4) Uani 1 1 d D U . . .
C27 C 0.5106(5) 0.4234(5) 0.5552(3) 0.110(3) Uani 1 1 d D U . . .
C28 C 0.4839(5) 0.3840(5) 0.5703(3) 0.128(4) Uani 1 1 d . U . . .
H28 H 0.4806 0.3866 0.5918 0.153 Uiso 1 1 calc R U . . .
C29 C 0.4613(5) 0.3415(5) 0.5587(3) 0.126(4) Uani 1 1 d D U . . .
C30 C 0.4346(5) 0.3037(5) 0.5777(3) 0.133(4) Uani 1 1 d D U . . .
C31 C 0.4196(5) 0.2681(4) 0.5577(3) 0.128(4) Uani 1 1 d D U . . .
C32 C 0.4361(4) 0.2863(4) 0.5275(3) 0.119(4) Uani 1 1 d D U . . .
C33 C 0.5857(3) 0.5383(2) 0.4850(2) 0.111(3) Uani 1 1 d DG U . . .
C34 C 0.5714(2) 0.5686(3) 0.4865(2) 0.126(4) Uani 1 1 d G U . . .
H34 H 0.5413 0.5589 0.4901 0.152 Uiso 1 1 calc R U . . .
C35 C 0.6010(3) 0.6130(3) 0.4826(2) 0.118(4) Uani 1 1 d G U . . .
H35 H 0.5912 0.6336 0.4835 0.142 Uiso 1 1 calc R U . . .
C36 C 0.6450(3) 0.6271(2) 0.4772(2) 0.115(4) Uani 1 1 d DG U . . .
C37 C 0.6594(2) 0.5969(3) 0.4758(2) 0.115(4) Uani 1 1 d G U . . .
H37 H 0.6895 0.6065 0.4721 0.139 Uiso 1 1 calc R U . . .
C38 C 0.6297(3) 0.5525(3) 0.4797(2) 0.122(4) Uani 1 1 d G U . . .
H38 H 0.6395 0.5318 0.4787 0.146 Uiso 1 1 calc R U . . .
C39 C 0.6674(5) 0.6963(5) 0.4559(3) 0.128(4) Uani 1 1 d D U . . .
H39 H 0.6413 0.6826 0.4439 0.153 Uiso 1 1 calc R U . . .
C40 C 0.6954(4) 0.7431(3) 0.4534(3) 0.132(4) Uani 1 1 d D U . . .
C41 C 0.6903(4) 0.7643(4) 0.4283(3) 0.163(5) Uani 1 1 d D U . . .
H41 H 0.6688 0.7485 0.4130 0.195 Uiso 1 1 calc R U . . .
C42 C 0.7174(5) 0.8090(4) 0.4261(3) 0.179(6) Uani 1 1 d D U . . .
H42 H 0.7155 0.8245 0.4089 0.215 Uiso 1 1 calc R U . . .
C43 C 0.7474(5) 0.8311(3) 0.4493(4) 0.182(6) Uani 1 1 d D U . . .
H43 H 0.7658 0.8620 0.4484 0.219 Uiso 1 1 calc R U . . .
C44 C 0.7504(5) 0.8074(4) 0.4739(3) 0.178(6) Uani 1 1 d D U . . .
H44 H 0.7702 0.8228 0.4902 0.214 Uiso 1 1 calc R U . . .
C45 C 0.4139(6) 0.2057(4) 0.4357(3) 0.178(7) Uani 1 1 d D U . . .
H45A H 0.4168 0.2001 0.4139 0.267 Uiso 1 1 calc R U . . .
H45B H 0.3828 0.1910 0.4413 0.267 Uiso 1 1 calc R U . . .
H45C H 0.4289 0.1943 0.4485 0.267 Uiso 1 1 calc R U . . .
C46 C 0.4567(8) 0.2769(6) 0.3835(3) 0.195(7) Uani 1 1 d D U . . .
H46A H 0.4824 0.3032 0.3749 0.234 Uiso 0.88(3) 1 calc R U P A 1
H46B H 0.4617 0.2518 0.3811 0.234 Uiso 0.88(3) 1 calc R U P A 1
H46C H 0.4342 0.2458 0.3803 0.234 Uiso 0.12(3) 1 calc R U P A 2
H46D H 0.4451 0.2940 0.3731 0.234 Uiso 0.12(3) 1 calc R U P A 2
C47 C 0.4179(9) 0.2682(10) 0.3665(7) 0.272(15) Uiso 0.88(3) 1 d D U P A 1
H47A H 0.4217 0.2634 0.3447 0.408 Uiso 0.88(3) 1 calc R U P A 1
H47B H 0.4133 0.2934 0.3684 0.408 Uiso 0.88(3) 1 calc R U P A 1
H47C H 0.3925 0.2421 0.3749 0.408 Uiso 0.88(3) 1 calc R U P A 1
C47' C 0.494(3) 0.283(5) 0.363(3) 0.19(4) Uiso 0.12(3) 1 d D U P A 2
H47D H 0.4828 0.2738 0.3421 0.291 Uiso 0.12(3) 1 calc R U P A 2
H47E H 0.5061 0.2655 0.3709 0.291 Uiso 0.12(3) 1 calc R U P A 2
H47F H 0.5165 0.3141 0.3630 0.291 Uiso 0.12(3) 1 calc R U P A 2
C48 C 0.5259(7) 0.4485(5) 0.3737(3) 0.154(5) Uani 1 1 d D U . . .
H48A H 0.5044 0.4191 0.3658 0.185 Uiso 0.58(3) 1 calc R U P B 1
H48B H 0.5167 0.4694 0.3665 0.185 Uiso 0.58(3) 1 calc R U P B 1
H48C H 0.5333 0.4270 0.3651 0.185 Uiso 0.42(3) 1 calc R U P B 2
H48D H 0.5469 0.4781 0.3657 0.185 Uiso 0.42(3) 1 calc R U P B 2
C49 C 0.5709(9) 0.4619(11) 0.3607(7) 0.198(16) Uiso 0.58(3) 1 d D U P B 1
H49A H 0.5697 0.4619 0.3381 0.297 Uiso 0.58(3) 1 calc R U P B 1
H49B H 0.5800 0.4412 0.3676 0.297 Uiso 0.58(3) 1 calc R U P B 1
H49C H 0.5921 0.4914 0.3680 0.297 Uiso 0.58(3) 1 calc R U P B 1
C49' C 0.4788(11) 0.4360(16) 0.3660(12) 0.23(2) Uiso 0.42(3) 1 d D U P B 2
H49D H 0.4752 0.4355 0.3436 0.343 Uiso 0.42(3) 1 calc R U P B 2
H49E H 0.4722 0.4576 0.3750 0.343 Uiso 0.42(3) 1 calc R U P B 2
H49F H 0.4587 0.4069 0.3745 0.343 Uiso 0.42(3) 1 calc R U P B 2
C50 C 0.5698(5) 0.5302(4) 0.4178(3) 0.156(5) Uani 1 1 d D U . . .
H50A H 0.5681 0.5314 0.3953 0.234 Uiso 1 1 calc R U . . .
H50B H 0.6005 0.5442 0.4242 0.234 Uiso 1 1 calc R U . . .
H50C H 0.5560 0.5456 0.4272 0.234 Uiso 1 1 calc R U . . .
C51 C 0.5845(5) 0.5449(4) 0.5537(3) 0.150(5) Uani 1 1 d D U . . .
H51A H 0.5674 0.5594 0.5498 0.224 Uiso 1 1 calc R U . . .
H51B H 0.6105 0.5577 0.5404 0.224 Uiso 1 1 calc R U . . .
H51C H 0.5937 0.5490 0.5754 0.224 Uiso 1 1 calc R U . . .
C52 C 0.5348(6) 0.4732(5) 0.6034(3) 0.156(5) Uani 1 1 d D U . . .
H52A H 0.5043 0.4571 0.6111 0.187 Uiso 1 1 calc R U . . .
H52B H 0.5464 0.5048 0.6073 0.187 Uiso 1 1 calc R U . . .
C53 C 0.5623(7) 0.4583(6) 0.6212(4) 0.214(8) Uani 1 1 d D U . . .
H53A H 0.5548 0.4288 0.6144 0.320 Uiso 1 1 calc R U . . .
H53B H 0.5564 0.4578 0.6433 0.320 Uiso 1 1 calc R U . . .
H53C H 0.5935 0.4787 0.6172 0.320 Uiso 1 1 calc R U . . .
C54 C 0.4265(5) 0.3029(5) 0.6112(3) 0.142(5) Uani 1 1 d D U . . .
H54A H 0.3957 0.2802 0.6156 0.171 Uiso 1 1 calc R U . . .
H54B H 0.4303 0.3316 0.6176 0.171 Uiso 1 1 calc R U . . .
C55 C 0.4563(5) 0.2934(5) 0.6300(4) 0.165(6) Uani 1 1 d D U . . .
H55A H 0.4497 0.2634 0.6260 0.248 Uiso 1 1 calc R U . . .
H55B H 0.4519 0.2967 0.6519 0.248 Uiso 1 1 calc R U . . .
H55C H 0.4868 0.3140 0.6243 0.248 Uiso 1 1 calc R U . . .
C56 C 0.3935(5) 0.2218(4) 0.5707(3) 0.159(6) Uani 1 1 d D U . . .
H56A H 0.3803 0.2226 0.5904 0.238 Uiso 1 1 calc R U . . .
H56B H 0.4132 0.2100 0.5740 0.238 Uiso 1 1 calc R U . . .
H56C H 0.3704 0.2031 0.5562 0.238 Uiso 1 1 calc R U . . .
C57 C 0.2148(6) 0.0224(7) 0.5449(3) 0.220(7) Uani 1 1 d D U . . .
H57 H 0.2249 0.0096 0.5596 0.263 Uiso 1 1 calc R U . . .
C58 C 0.1827(7) 0.0318(9) 0.5537(3) 0.269(10) Uani 1 1 d D U . . .
H58 H 0.1725 0.0276 0.5744 0.323 Uiso 1 1 calc R U . . .
C59 C 0.1659(7) 0.0474(9) 0.5316(4) 0.263(9) Uani 1 1 d D U . . .
H59 H 0.1430 0.0532 0.5367 0.316 Uiso 1 1 calc R U . . .
C60 C 0.1825(5) 0.0547(7) 0.5020(3) 0.229(8) Uani 1 1 d D U . . .
H60 H 0.1709 0.0649 0.4864 0.274 Uiso 1 1 calc R U . . .
C61 C 0.2166(5) 0.0467(6) 0.4953(3) 0.176(6) Uani 1 1 d D U . . .
C62 C 0.2370(5) 0.0553(6) 0.4651(3) 0.164(6) Uani 1 1 d D U . . .
H62 H 0.2238 0.0617 0.4483 0.197 Uiso 1 1 calc R U . . .
C63 C 0.2930(3) 0.0625(3) 0.43143(19) 0.124(4) Uani 1 1 d DG U . . .
C64 C 0.3374(3) 0.0934(3) 0.42993(19) 0.131(4) Uani 1 1 d G U . . .
H64 H 0.3527 0.1084 0.4481 0.157 Uiso 1 1 calc R U . . .
C65 C 0.3594(2) 0.1023(3) 0.4019(2) 0.126(4) Uani 1 1 d G U . . .
H65 H 0.3898 0.1234 0.4009 0.151 Uiso 1 1 calc R U . . .
C66 C 0.3370(3) 0.0803(3) 0.37540(18) 0.130(4) Uani 1 1 d DG U . . .
C67 C 0.2926(3) 0.0494(3) 0.37689(19) 0.140(5) Uani 1 1 d G U . . .
H67 H 0.2773 0.0344 0.3588 0.168 Uiso 1 1 calc R U . . .
C68 C 0.2706(2) 0.0406(3) 0.4049(2) 0.137(4) Uani 1 1 d G U . . .
H68 H 0.2403 0.0195 0.4059 0.164 Uiso 1 1 calc R U . . .
C69 C 0.3603(4) 0.0911(4) 0.3447(3) 0.128(4) Uani 1 1 d D U . . .
C70 C 0.3841(4) 0.0692(4) 0.3378(3) 0.115(3) Uani 1 1 d D U . . .
C71 C 0.3814(4) 0.0318(4) 0.3534(3) 0.123(4) Uani 1 1 d D U . . .
C72 C 0.4076(5) 0.0205(5) 0.3371(3) 0.129(4) Uani 1 1 d D U . . .
C73 C 0.4269(5) 0.0508(5) 0.3124(4) 0.128(4) Uani 1 1 d D U . . .
C74 C 0.4591(5) 0.0549(4) 0.2917(3) 0.135(4) Uani 1 1 d D U . . .
H74 H 0.4650 0.0314 0.2930 0.162 Uiso 1 1 calc R U . . .
C75 C 0.4845(5) 0.0863(5) 0.2696(3) 0.141(4) Uani 1 1 d D U . . .
C76 C 0.5237(6) 0.0884(6) 0.2534(4) 0.153(5) Uani 1 1 d D U . . .
C77 C 0.5368(5) 0.1242(5) 0.2355(3) 0.147(4) Uani 1 1 d D U . . .
C78 C 0.5107(5) 0.1447(5) 0.2413(3) 0.128(4) Uani 1 1 d D U . . .
C79 C 0.5130(4) 0.1802(5) 0.2257(3) 0.139(4) Uani 1 1 d D U . . .
C80 C 0.4854(5) 0.1981(5) 0.2301(4) 0.158(5) Uani 1 1 d D U . . .
C81 C 0.4863(6) 0.2339(6) 0.2129(4) 0.177(6) Uani 1 1 d D U . . .
C82 C 0.4528(6) 0.2392(6) 0.2249(4) 0.191(6) Uani 1 1 d D U . . .
C83 C 0.4323(6) 0.2070(6) 0.2494(4) 0.180(6) Uani 1 1 d D U . . .
C84 C 0.3982(6) 0.2036(6) 0.2678(4) 0.183(6) Uani 1 1 d D U . . .
H84 H 0.3863 0.2213 0.2618 0.220 Uiso 1 1 calc R U . . .
C85 C 0.3794(5) 0.1776(5) 0.2938(4) 0.165(5) Uani 1 1 d D U . . .
C86 C 0.3507(6) 0.1839(6) 0.3148(4) 0.189(6) Uani 1 1 d D U . . .
C87 C 0.3405(6) 0.1500(6) 0.3369(4) 0.167(5) Uani 1 1 d D U . . .
C88 C 0.3633(5) 0.1273(5) 0.3289(4) 0.140(4) Uani 1 1 d D U . . .
C89 C 0.5504(3) 0.2041(3) 0.2037(2) 0.138(4) Uani 1 1 d DG U . . .
C90 C 0.5469(3) 0.1897(3) 0.1734(2) 0.160(6) Uani 1 1 d G U . . .
H90 H 0.5208 0.1645 0.1667 0.192 Uiso 1 1 calc R U . . .
C91 C 0.5815(3) 0.2122(3) 0.15305(17) 0.156(5) Uani 1 1 d G U . . .
H91 H 0.5791 0.2024 0.1324 0.188 Uiso 1 1 calc R U . . .
C92 C 0.6197(3) 0.2491(3) 0.1629(2) 0.129(4) Uani 1 1 d DG U . . .
C93 C 0.6232(3) 0.2634(3) 0.1932(2) 0.134(4) Uani 1 1 d G U . . .
H93 H 0.6493 0.2886 0.2000 0.161 Uiso 1 1 calc R U . . .
C94 C 0.5886(3) 0.2409(3) 0.21361(17) 0.138(5) Uani 1 1 d G U . . .
H94 H 0.5910 0.2507 0.2343 0.166 Uiso 1 1 calc R U . . .
C95 C 0.6729(5) 0.2551(4) 0.1279(3) 0.125(4) Uani 1 1 d D U . . .
H95 H 0.6667 0.2271 0.1350 0.150 Uiso 1 1 calc R U . . .
C96 C 0.7038(4) 0.2755(4) 0.1027(3) 0.136(4) Uani 1 1 d D U . . .
C97 C 0.7291(5) 0.2590(4) 0.0912(3) 0.163(5) Uani 1 1 d D U . . .
H97 H 0.7261 0.2323 0.0988 0.196 Uiso 1 1 calc R U . . .
C98 C 0.7589(5) 0.2822(5) 0.0684(4) 0.175(6) Uani 1 1 d D U . . .
H98 H 0.7767 0.2717 0.0600 0.210 Uiso 1 1 calc R U . . .
C99 C 0.7628(5) 0.3210(5) 0.0579(3) 0.173(6) Uani 1 1 d D U . . .
H99 H 0.7836 0.3376 0.0424 0.208 Uiso 1 1 calc R U . . .
C100 C 0.7357(4) 0.3353(4) 0.0703(3) 0.147(5) Uani 1 1 d D U . . .
H100 H 0.7381 0.3618 0.0629 0.176 Uiso 1 1 calc R U . . .
C101 C 0.3570(5) 0.0076(4) 0.3821(3) 0.144(5) Uani 1 1 d D U . . .
H10A H 0.3254 -0.0053 0.3788 0.215 Uiso 1 1 calc R U . . .
H10B H 0.3662 0.0281 0.3995 0.215 Uiso 1 1 calc R U . . .
H10C H 0.3636 -0.0157 0.3867 0.215 Uiso 1 1 calc R U . . .
C102 C 0.4165(5) -0.0169(4) 0.3413(3) 0.134(4) Uani 1 1 d D U . . .
H10D H 0.4107 -0.0267 0.3631 0.161 Uiso 1 1 calc R U . . .
H10E H 0.4480 -0.0060 0.3372 0.161 Uiso 1 1 calc R U . . .
C103 C 0.3892(5) -0.0560(4) 0.3205(3) 0.140(5) Uani 1 1 d D U . . .
H10F H 0.3581 -0.0679 0.3251 0.210 Uiso 1 1 calc R U . . .
H10G H 0.3972 -0.0786 0.3242 0.210 Uiso 1 1 calc R U . . .
H10H H 0.3949 -0.0466 0.2989 0.210 Uiso 1 1 calc R U . . .
C104 C 0.5428(6) 0.0589(5) 0.2588(5) 0.175(6) Uani 1 1 d D U . . .
H40A H 0.5570 0.0569 0.2396 0.210 Uiso 0.51(3) 1 calc R U P C 1
H40B H 0.5190 0.0290 0.2641 0.210 Uiso 0.51(3) 1 calc R U P C 1
H40C H 0.5256 0.0354 0.2739 0.210 Uiso 0.49(3) 1 calc R U P C 2
H40D H 0.5739 0.0754 0.2653 0.210 Uiso 0.49(3) 1 calc R U P C 2
C105 C 0.5763(11) 0.0761(12) 0.2847(8) 0.189(17) Uiso 0.51(3) 1 d D U P C 1
H10I H 0.5885 0.0567 0.2874 0.284 Uiso 0.51(3) 1 calc R U P C 1
H10J H 0.5621 0.0771 0.3039 0.284 Uiso 0.51(3) 1 calc R U P C 1
H10K H 0.5999 0.1057 0.2796 0.284 Uiso 0.51(3) 1 calc R U P C 1
C205 C 0.5375(15) 0.0414(14) 0.2259(7) 0.23(2) Uiso 0.49(3) 1 d D U P C 2
H20A H 0.5488 0.0211 0.2247 0.348 Uiso 0.49(3) 1 calc R U P C 2
H20B H 0.5538 0.0659 0.2117 0.348 Uiso 0.49(3) 1 calc R U P C 2
H20C H 0.5063 0.0261 0.2203 0.348 Uiso 0.49(3) 1 calc R U P C 2
C106 C 0.5774(6) 0.1385(6) 0.2161(4) 0.190(7) Uani 1 1 d D U . . .
H10L H 0.5922 0.1224 0.2226 0.285 Uiso 1 1 calc R U . . .
H10M H 0.5974 0.1700 0.2188 0.285 Uiso 1 1 calc R U . . .
H10N H 0.5691 0.1322 0.1943 0.285 Uiso 1 1 calc R U . . .
C107 C 0.5147(6) 0.2622(6) 0.1860(4) 0.206(8) Uani 1 1 d D U . . .
H10O H 0.5008 0.2774 0.1765 0.309 Uiso 1 1 calc R U . . .
H10P H 0.5176 0.2434 0.1706 0.309 Uiso 1 1 calc R U . . .
H10Q H 0.5438 0.2837 0.1937 0.309 Uiso 1 1 calc R U . . .
C108 C 0.4375(8) 0.2703(7) 0.2158(5) 0.222(8) Uani 1 1 d D U . . .
H10R H 0.4055 0.2569 0.2191 0.266 Uiso 1 1 calc R U . . .
H10S H 0.4440 0.2785 0.1937 0.266 Uiso 1 1 calc R U . . .
C109 C 0.4625(9) 0.3101(8) 0.2362(6) 0.271(12) Uani 1 1 d D U . . .
H10T H 0.4782 0.3036 0.2521 0.407 Uiso 1 1 calc R U . . .
H10U H 0.4419 0.3174 0.2460 0.407 Uiso 1 1 calc R U . . .
H10V H 0.4835 0.3349 0.2237 0.407 Uiso 1 1 calc R U . . .
C110 C 0.3345(7) 0.2164(7) 0.3110(5) 0.217(8) Uani 1 1 d D U . . .
H11A H 0.3312 0.2266 0.3316 0.261 Uiso 1 1 calc R U . . .
H11B H 0.3563 0.2422 0.2992 0.261 Uiso 1 1 calc R U . . .
C111 C 0.2912(8) 0.1951(9) 0.2944(6) 0.293(13) Uani 1 1 d D U . . .
H11X H 0.2898 0.1730 0.2800 0.440 Uiso 1 1 calc R U . . .
H11Y H 0.2882 0.2174 0.2828 0.440 Uiso 1 1 calc R U . . .
H11Z H 0.2673 0.1811 0.3094 0.440 Uiso 1 1 calc R U . . .
C112 C 0.3082(6) 0.1434(6) 0.3622(4) 0.187(7) Uani 1 1 d D U . . .
H11C H 0.3030 0.1683 0.3624 0.281 Uiso 1 1 calc R U . . .
H11D H 0.3201 0.1414 0.3821 0.281 Uiso 1 1 calc R U . . .
H11E H 0.2805 0.1163 0.3583 0.281 Uiso 1 1 calc R U . . .
C113 C 0.3546(7) 0.0561(7) 0.2259(4) 0.179(7) Uani 1 1 d D U . . .
C114 C 0.3252(7) 0.0186(6) 0.2073(4) 0.209(8) Uani 1 1 d . U . . .
H11F H 0.3385 0.0003 0.2036 0.314 Uiso 1 1 calc R U . . .
H11G H 0.3200 0.0287 0.1875 0.314 Uiso 1 1 calc R U . . .
H11H H 0.2973 0.0014 0.2182 0.314 Uiso 1 1 calc R U . . .
O4 O 0.5549(4) 0.3727(3) 0.4932(2) 0.170(4) Uani 1 1 d D . . . .
H4B H 0.5693 0.3683 0.4793 0.205 Uiso 1 1 d DR U . . .
H4A H 0.5726 0.3734 0.5067 0.205 Uiso 1 1 d DR U . . .
S1 S 0.3070(2) 0.4418(2) 0.38576(16) 0.222(2) Uani 1 1 d D U . . .
O1 O 0.3365(5) 0.4243(5) 0.3867(3) 0.243(4) Uani 1 1 d D U . . .
O2 O 0.3173(5) 0.4743(5) 0.3632(3) 0.239(4) Uani 1 1 d D U . . .
O3 O 0.2944(5) 0.4476(5) 0.4146(3) 0.250(4) Uani 1 1 d D U . . .
C201 C 0.2541(7) 0.3882(7) 0.3694(5) 0.290(5) Uani 1 1 d D U . . .
F1 F 0.2400(5) 0.3565(6) 0.3895(3) 0.311(5) Uani 1 1 d D U . . .
F2 F 0.2685(5) 0.3804(5) 0.3428(3) 0.301(5) Uani 1 1 d D U . . .
F3 F 0.2267(5) 0.4026(6) 0.3645(3) 0.298(5) Uani 1 1 d D 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 2.098(8) . ?
Zn1 N2 2.122(11) . ?
Zn1 N9 2.125(9) . ?
Zn1 N10 2.192(12) . ?
Zn1 N4 2.220(10) 2_655 ?
Zn1 N3 2.242(11) 2_655 ?
Zn2 N12 2.148(8) . ?
Zn2 N12 2.148(8) 3_665 ?
Zn2 N12 2.148(8) 2_655 ?
Zn2 N11 2.171(10) 2_655 ?
Zn2 N11 2.171(10) . ?
Zn2 N11 2.171(10) 3_665 ?
Zn3 N13 2.033(13) . ?
Zn3 N16 2.046(13) . ?
Zn3 N15 2.060(11) . ?
Zn3 N14 2.091(13) . ?
Zn3 N17 2.281(15) . ?
Zn4 N7 2.062(12) . ?
Zn4 N6 2.067(11) . ?
Zn4 N5 2.069(11) . ?
Zn4 N8 2.078(11) . ?
Zn4 O4 2.114(11) . ?
N1 C2 1.344(4) . ?
N1 C6 1.346(4) . ?
N2 C1 1.290(12) . ?
N2 C7 1.445(10) . ?
N3 C39 1.261(12) . ?
N3 C36 1.434(11) . ?
N3 Zn1 2.242(11) 3_665 ?
N4 C40 1.344(4) . ?
N4 C44 1.347(4) . ?
N4 Zn1 2.220(10) 3_665 ?
N5 C27 1.363(12) . ?
N5 C24 1.412(12) . ?
N6 C29 1.364(12) . ?
N6 C32 1.369(12) . ?
N7 C17 1.387(13) . ?
N7 C14 1.396(13) . ?
N8 C19 1.338(12) . ?
N8 C22 1.402(12) . ?
N9 C57 1.344(4) . ?
N9 C61 1.346(4) . ?
N10 C62 1.277(13) . ?
N10 C63 1.414(11) . ?
N11 C95 1.285(12) . ?
N11 C92 1.436(10) . ?
N12 C100 1.344(4) . ?
N12 C96 1.345(4) . ?
N13 C83 1.367(14) . ?
N13 C80 1.399(14) . ?
N14 C88 1.362(13) . ?
N14 C85 1.367(14) . ?
N15 C73 1.392(13) . ?
N15 C70 1.395(12) . ?
N16 C75 1.370(13) . ?
N16 C78 1.380(13) . ?
N17 C113 1.106(14) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C1 1.469(15) . ?
C1 H1 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C13 1.515(9) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C32 1.402(13) . ?
C13 C14 1.426(13) . ?
C14 C15 1.483(14) . ?
C15 C16 1.352(14) . ?
C15 C45 1.525(14) . ?
C16 C17 1.459(15) . ?
C16 C46 1.523(15) . ?
C17 C18 1.429(19) . ?
C18 C19 1.403(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(14) . ?
C20 C21 1.363(13) . ?
C20 C48 1.524(14) . ?
C21 C22 1.448(13) . ?
C21 C50 1.524(14) . ?
C22 C23 1.387(13) . ?
C23 C24 1.412(13) . ?
C23 C33 1.521(9) . ?
C24 C25 1.420(15) . ?
C25 C26 1.373(16) . ?
C25 C51 1.516(13) . ?
C26 C27 1.442(17) . ?
C26 C52 1.491(13) . ?
C27 C28 1.389(17) . ?
C28 C29 1.394(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.441(18) . ?
C30 C31 1.393(17) . ?
C30 C54 1.481(14) . ?
C31 C32 1.446(17) . ?
C31 C56 1.523(14) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.439(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(4) . ?
C41 C42 1.376(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.444(17) . ?
C46 C47' 1.50(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48 C49 1.519(18) . ?
C48 C49' 1.52(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.522(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.490(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.382(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.375(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.455(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 C69 1.507(9) . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C88 1.407(14) . ?
C69 C70 1.429(13) . ?
C70 C71 1.440(17) . ?
C71 C72 1.370(13) . ?
C71 C101 1.512(13) . ?
C72 C73 1.424(18) . ?
C72 C102 1.509(14) . ?
C73 C74 1.395(14) . ?
C74 C75 1.397(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.52(2) . ?
C76 C77 1.350(19) . ?
C76 C104 1.514(15) . ?
C77 C78 1.449(15) . ?
C77 C106 1.512(15) . ?
C78 C79 1.388(14) . ?
C79 C80 1.411(14) . ?
C79 C89 1.499(9) . ?
C80 C81 1.454(15) . ?
C81 C82 1.383(15) . ?
C81 C107 1.534(15) . ?
C82 C83 1.452(15) . ?
C82 C108 1.499(16) . ?
C83 C84 1.395(15) . ?
C84 C85 1.394(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.458(15) . ?
C86 C87 1.43(2) . ?
C86 C110 1.521(16) . ?
C87 C88 1.43(2) . ?
C87 C112 1.509(15) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.452(15) . ?
C95 H95 0.9500 . ?
C96 C97 1.382(4) . ?
C97 C98 1.372(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.380(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.392(4) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.520(13) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C104 C105 1.517(18) . ?
C104 C205 1.527(19) . ?
C104 H40A 0.9900 . ?
C104 H40B 0.9900 . ?
C104 H40C 0.9900 . ?
C104 H40D 0.9900 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C108 C109 1.511(17) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C110 C111 1.508(17) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11X 0.9800 . ?
C111 H11Y 0.9800 . ?
C111 H11Z 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.45(2) . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
O4 H4B 0.8500 . ?
O4 H4A 0.8500 . ?
S1 O3 1.375(13) . ?
S1 O2 1.408(13) . ?
S1 O1 1.453(12) . ?
S1 C201 2.005(19) . ?
C201 F1 1.303(17) . ?
C201 F3 1.309(17) . ?
C201 F2 1.343(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 78.2(4) . . ?
N1 Zn1 N9 99.7(5) . . ?
N2 Zn1 N9 99.6(5) . . ?
N1 Zn1 N10 177.5(5) . . ?
N2 Zn1 N10 102.9(4) . . ?
N9 Zn1 N10 77.9(5) . . ?
N1 Zn1 N4 97.2(5) . 2_655 ?
N2 Zn1 N4 170.8(5) . 2_655 ?
N9 Zn1 N4 89.0(5) . 2_655 ?
N10 Zn1 N4 82.0(5) . 2_655 ?
N1 Zn1 N3 86.6(4) . 2_655 ?
N2 Zn1 N3 94.9(4) . 2_655 ?
N9 Zn1 N3 165.0(5) . 2_655 ?
N10 Zn1 N3 95.5(4) . 2_655 ?
N4 Zn1 N3 76.7(4) 2_655 2_655 ?
N12 Zn2 N12 97.5(4) . 3_665 ?
N12 Zn2 N12 97.5(4) . 2_655 ?
N12 Zn2 N12 97.5(4) 3_665 2_655 ?
N12 Zn2 N11 87.0(4) . 2_655 ?
N12 Zn2 N11 173.1(4) 3_665 2_655 ?
N12 Zn2 N11 76.6(4) 2_655 2_655 ?
N12 Zn2 N11 76.6(4) . . ?
N12 Zn2 N11 87.0(4) 3_665 . ?
N12 Zn2 N11 173.1(4) 2_655 . ?
N11 Zn2 N11 99.3(4) 2_655 . ?
N12 Zn2 N11 173.1(4) . 3_665 ?
N12 Zn2 N11 76.6(4) 3_665 3_665 ?
N12 Zn2 N11 86.9(4) 2_655 3_665 ?
N11 Zn2 N11 99.3(4) 2_655 3_665 ?
N11 Zn2 N11 99.3(4) . 3_665 ?
N13 Zn3 N16 86.0(5) . . ?
N13 Zn3 N15 167.0(5) . . ?
N16 Zn3 N15 92.9(5) . . ?
N13 Zn3 N14 91.6(5) . . ?
N16 Zn3 N14 164.3(5) . . ?
N15 Zn3 N14 86.1(5) . . ?
N13 Zn3 N17 99.5(5) . . ?
N16 Zn3 N17 95.9(5) . . ?
N15 Zn3 N17 93.5(4) . . ?
N14 Zn3 N17 99.8(5) . . ?
N7 Zn4 N6 86.1(5) . . ?
N7 Zn4 N5 167.4(5) . . ?
N6 Zn4 N5 91.7(4) . . ?
N7 Zn4 N8 92.5(4) . . ?
N6 Zn4 N8 162.1(4) . . ?
N5 Zn4 N8 85.8(4) . . ?
N7 Zn4 O4 95.4(4) . . ?
N6 Zn4 O4 102.9(4) . . ?
N5 Zn4 O4 97.2(4) . . ?
N8 Zn4 O4 95.1(4) . . ?
C2 N1 C6 117.7(4) . . ?
C2 N1 Zn1 126.9(7) . . ?
C6 N1 Zn1 114.4(6) . . ?
C1 N2 C7 116.1(11) . . ?
C1 N2 Zn1 112.8(9) . . ?
C7 N2 Zn1 131.1(8) . . ?
C39 N3 C36 120.9(12) . . ?
C39 N3 Zn1 110.2(10) . 3_665 ?
C36 N3 Zn1 128.4(8) . 3_665 ?
C40 N4 C44 117.5(4) . . ?
C40 N4 Zn1 109.5(8) . 3_665 ?
C44 N4 Zn1 130.6(9) . 3_665 ?
C27 N5 C24 106.0(11) . . ?
C27 N5 Zn4 124.0(9) . . ?
C24 N5 Zn4 129.7(9) . . ?
C29 N6 C32 104.5(12) . . ?
C29 N6 Zn4 124.8(10) . . ?
C32 N6 Zn4 130.2(9) . . ?
C17 N7 C14 105.1(12) . . ?
C17 N7 Zn4 125.2(10) . . ?
C14 N7 Zn4 127.3(9) . . ?
C19 N8 C22 106.1(11) . . ?
C19 N8 Zn4 122.7(9) . . ?
C22 N8 Zn4 130.9(9) . . ?
C57 N9 C61 117.5(4) . . ?
C57 N9 Zn1 129.1(8) . . ?
C61 N9 Zn1 113.4(8) . . ?
C62 N10 C63 122.5(12) . . ?
C62 N10 Zn1 110.1(10) . . ?
C63 N10 Zn1 125.6(8) . . ?
C95 N11 C92 118.3(12) . . ?
C95 N11 Zn2 112.0(9) . . ?
C92 N11 Zn2 127.7(8) . . ?
C100 N12 C96 117.7(4) . . ?
C100 N12 Zn2 126.5(6) . . ?
C96 N12 Zn2 115.4(6) . . ?
C83 N13 C80 106.1(13) . . ?
C83 N13 Zn3 123.2(10) . . ?
C80 N13 Zn3 130.2(11) . . ?
C88 N14 C85 106.2(13) . . ?
C88 N14 Zn3 129.7(10) . . ?
C85 N14 Zn3 123.8(10) . . ?
C73 N15 C70 104.8(12) . . ?
C73 N15 Zn3 123.8(10) . . ?
C70 N15 Zn3 131.4(10) . . ?
C75 N16 C78 103.9(13) . . ?
C75 N16 Zn3 124.3(10) . . ?
C78 N16 Zn3 131.9(10) . . ?
C113 N17 Zn3 170.8(17) . . ?
N1 C2 C3 123.4(4) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 122.1(4) . . ?
N1 C6 C1 113.8(9) . . ?
C5 C6 C1 123.9(9) . . ?
N2 C1 C6 119.7(12) . . ?
N2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 N2 120.8(8) . . ?
C12 C7 N2 119.2(8) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C13 117.8(8) . . ?
C11 C10 C13 121.8(8) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C32 C13 C14 125.5(10) . . ?
C32 C13 C10 117.8(10) . . ?
C14 C13 C10 116.8(10) . . ?
N7 C14 C13 123.6(11) . . ?
N7 C14 C15 108.8(11) . . ?
C13 C14 C15 127.5(12) . . ?
C16 C15 C14 108.4(12) . . ?
C16 C15 C45 122.0(13) . . ?
C14 C15 C45 129.4(13) . . ?
C15 C16 C17 105.4(13) . . ?
C15 C16 C46 130.1(14) . . ?
C17 C16 C46 124.5(13) . . ?
N7 C17 C18 120.5(13) . . ?
N7 C17 C16 112.1(13) . . ?
C18 C17 C16 127.3(14) . . ?
C19 C18 C17 130.2(14) . . ?
C19 C18 H18 114.9 . . ?
C17 C18 H18 114.9 . . ?
N8 C19 C18 126.6(13) . . ?
N8 C19 C20 114.1(12) . . ?
C18 C19 C20 118.8(13) . . ?
C21 C20 C19 102.9(12) . . ?
C21 C20 C48 127.4(13) . . ?
C19 C20 C48 129.5(13) . . ?
C20 C21 C22 110.5(12) . . ?
C20 C21 C50 124.0(12) . . ?
C22 C21 C50 125.5(12) . . ?
C23 C22 N8 120.3(11) . . ?
C23 C22 C21 133.4(12) . . ?
N8 C22 C21 106.3(11) . . ?
C22 C23 C24 130.5(10) . . ?
C22 C23 C33 113.7(10) . . ?
C24 C23 C33 115.8(10) . . ?
C23 C24 N5 120.6(11) . . ?
C23 C24 C25 129.2(12) . . ?
N5 C24 C25 110.2(11) . . ?
C26 C25 C24 106.1(12) . . ?
C26 C25 C51 122.4(12) . . ?
C24 C25 C51 131.3(12) . . ?
C25 C26 C27 108.2(12) . . ?
C25 C26 C52 128.1(13) . . ?
C27 C26 C52 123.8(13) . . ?
N5 C27 C28 124.8(13) . . ?
N5 C27 C26 109.4(13) . . ?
C28 C27 C26 125.8(13) . . ?
C27 C28 C29 129.8(14) . . ?
C27 C28 H28 115.1 . . ?
C29 C28 H28 115.1 . . ?
N6 C29 C28 124.1(14) . . ?
N6 C29 C30 112.8(14) . . ?
C28 C29 C30 123.1(13) . . ?
C31 C30 C29 104.9(13) . . ?
C31 C30 C54 127.6(14) . . ?
C29 C30 C54 127.5(14) . . ?
C30 C31 C32 105.9(12) . . ?
C30 C31 C56 119.2(13) . . ?
C32 C31 C56 134.8(13) . . ?
N6 C32 C13 123.3(12) . . ?
N6 C32 C31 111.7(12) . . ?
C13 C32 C31 125.0(12) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C23 121.5(7) . . ?
C38 C33 C23 118.5(7) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 N3 119.7(7) . . ?
C35 C36 N3 120.3(7) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
N3 C39 C40 122.8(14) . . ?
N3 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
N4 C40 C41 123.7(4) . . ?
N4 C40 C39 117.7(11) . . ?
C41 C40 C39 118.6(11) . . ?
C42 C41 C40 118.0(4) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 119.1(4) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N4 C44 C43 121.9(4) . . ?
N4 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C15 C45 H45A 109.5 . . ?
C15 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C15 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C16 111(2) . . ?
C47' C46 C16 135(6) . . ?
C47 C46 H46A 109.3 . . ?
C16 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C16 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C47' C46 H46C 103.5 . . ?
C16 C46 H46C 103.5 . . ?
C47' C46 H46D 103.5 . . ?
C16 C46 H46D 103.5 . . ?
H46C C46 H46D 105.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47' H47D 109.5 . . ?
C46 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C49 C48 C20 111.9(19) . . ?
C20 C48 C49' 102(2) . . ?
C49 C48 H48A 109.2 . . ?
C20 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C20 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C20 C48 H48C 111.3 . . ?
C49' C48 H48C 111.3 . . ?
C20 C48 H48D 111.3 . . ?
C49' C48 H48D 111.3 . . ?
H48C C48 H48D 109.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49' H49D 109.5 . . ?
C48 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C48 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C21 C50 H50A 109.5 . . ?
C21 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C21 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 C51 H51A 109.5 . . ?
C25 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C25 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C26 C52 C53 112.4(13) . . ?
C26 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C26 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C30 C54 C55 112.8(13) . . ?
C30 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C30 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C31 C56 H56A 109.5 . . ?
C31 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C31 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 C58 123.6(4) . . ?
N9 C57 H57 118.2 . . ?
C58 C57 H57 118.2 . . ?
C59 C58 C57 118.1(4) . . ?
C59 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
C58 C59 C60 119.5(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C61 118.9(4) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
N9 C61 C60 122.1(4) . . ?
N9 C61 C62 115.7(12) . . ?
C60 C61 C62 122.2(12) . . ?
N10 C62 C61 121.3(15) . . ?
N10 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 N10 117.6(9) . . ?
C68 C63 N10 122.4(9) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C69 119.7(9) . . ?
C65 C66 C69 120.3(9) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C88 C69 C70 126.1(11) . . ?
C88 C69 C66 116.4(12) . . ?
C70 C69 C66 116.2(11) . . ?
N15 C70 C69 121.8(12) . . ?
N15 C70 C71 110.7(12) . . ?
C69 C70 C71 127.3(12) . . ?
C72 C71 C70 106.1(12) . . ?
C72 C71 C101 122.4(13) . . ?
C70 C71 C101 131.4(13) . . ?
C71 C72 C73 107.9(13) . . ?
C71 C72 C102 131.0(14) . . ?
C73 C72 C102 121.0(13) . . ?
N15 C73 C74 121.2(14) . . ?
N15 C73 C72 110.4(13) . . ?
C74 C73 C72 128.3(14) . . ?
C73 C74 C75 133.4(15) . . ?
C73 C74 H74 113.3 . . ?
C75 C74 H74 113.3 . . ?
N16 C75 C74 122.3(15) . . ?
N16 C75 C76 113.5(13) . . ?
C74 C75 C76 124.2(15) . . ?
C77 C76 C104 131.8(16) . . ?
C77 C76 C75 101.0(14) . . ?
C104 C76 C75 127.0(15) . . ?
C76 C77 C78 110.9(15) . . ?
C76 C77 C106 117.2(16) . . ?
C78 C77 C106 131.5(15) . . ?
N16 C78 C79 122.0(13) . . ?
N16 C78 C77 110.5(13) . . ?
C79 C78 C77 126.8(14) . . ?
C78 C79 C80 126.6(12) . . ?
C78 C79 C89 117.0(13) . . ?
C80 C79 C89 116.3(12) . . ?
N13 C80 C79 122.8(13) . . ?
N13 C80 C81 110.3(14) . . ?
C79 C80 C81 126.8(14) . . ?
C82 C81 C80 105.8(13) . . ?
C82 C81 C107 121.5(15) . . ?
C80 C81 C107 132.6(15) . . ?
C81 C82 C83 107.3(14) . . ?
C81 C82 C108 129.8(16) . . ?
C83 C82 C108 122.9(16) . . ?
N13 C83 C84 125.6(15) . . ?
N13 C83 C82 110.5(14) . . ?
C84 C83 C82 123.9(15) . . ?
C85 C84 C83 128.9(16) . . ?
C85 C84 H84 115.5 . . ?
C83 C84 H84 115.5 . . ?
N14 C85 C84 123.5(15) . . ?
N14 C85 C86 113.4(14) . . ?
C84 C85 C86 123.0(15) . . ?
C87 C86 C85 101.3(14) . . ?
C87 C86 C110 131.9(16) . . ?
C85 C86 C110 126.6(16) . . ?
C88 C87 C86 109.0(14) . . ?
C88 C87 C112 133.0(16) . . ?
C86 C87 C112 118.0(16) . . ?
N14 C88 C69 124.6(14) . . ?
N14 C88 C87 110.0(14) . . ?
C69 C88 C87 125.4(14) . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C79 120.2(9) . . ?
C94 C89 C79 119.8(9) . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 N11 119.0(8) . . ?
C93 C92 N11 120.8(8) . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
N11 C95 C96 122.2(13) . . ?
N11 C95 H95 118.9 . . ?
C96 C95 H95 118.9 . . ?
N12 C96 C97 123.6(4) . . ?
N12 C96 C95 113.3(10) . . ?
C97 C96 C95 123.0(10) . . ?
C98 C97 C96 118.0(4) . . ?
C98 C97 H97 121.0 . . ?
C96 C97 H97 121.0 . . ?
C97 C98 C99 119.8(4) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C98 C99 C100 118.8(4) . . ?
C98 C99 H99 120.6 . . ?
C100 C99 H99 120.6 . . ?
N12 C100 C99 122.0(4) . . ?
N12 C100 H100 119.0 . . ?
C99 C100 H100 119.0 . . ?
C71 C101 H10A 109.5 . . ?
C71 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C71 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C72 C102 C103 113.9(12) . . ?
C72 C102 H10D 108.8 . . ?
C103 C102 H10D 108.8 . . ?
C72 C102 H10E 108.8 . . ?
C103 C102 H10E 108.8 . . ?
H10D C102 H10E 107.7 . . ?
C102 C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10F C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C76 C104 C105 111.2(19) . . ?
C76 C104 C205 97(2) . . ?
C76 C104 H40A 109.4 . . ?
C105 C104 H40A 109.4 . . ?
C76 C104 H40B 109.4 . . ?
C105 C104 H40B 109.4 . . ?
H40A C104 H40B 108.0 . . ?
C76 C104 H40C 112.3 . . ?
C205 C104 H40C 112.3 . . ?
C76 C104 H40D 112.3 . . ?
C205 C104 H40D 112.3 . . ?
H40C C104 H40D 109.9 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C205 H20A 109.5 . . ?
C104 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C104 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C77 C106 H10L 109.5 . . ?
C77 C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C77 C106 H10N 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C81 C107 H10O 109.5 . . ?
C81 C107 H10P 109.5 . . ?
H10O C107 H10P 109.5 . . ?
C81 C107 H10Q 109.5 . . ?
H10O C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C82 C108 C109 105.6(19) . . ?
C82 C108 H10R 110.6 . . ?
C109 C108 H10R 110.6 . . ?
C82 C108 H10S 110.6 . . ?
C109 C108 H10S 110.6 . . ?
H10R C108 H10S 108.8 . . ?
C108 C109 H10T 109.5 . . ?
C108 C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C108 C109 H10V 109.5 . . ?
H10T C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
C111 C110 C86 110.2(19) . . ?
C111 C110 H11A 109.6 . . ?
C86 C110 H11A 109.6 . . ?
C111 C110 H11B 109.6 . . ?
C86 C110 H11B 109.6 . . ?
H11A C110 H11B 108.1 . . ?
C110 C111 H11X 109.5 . . ?
C110 C111 H11Y 109.5 . . ?
H11X C111 H11Y 109.5 . . ?
C110 C111 H11Z 109.5 . . ?
H11X C111 H11Z 109.5 . . ?
H11Y C111 H11Z 109.5 . . ?
C87 C112 H11C 109.5 . . ?
C87 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C87 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N17 C113 C114 165(2) . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
Zn4 O4 H4B 134.9 . . ?
Zn4 O4 H4A 135.1 . . ?
H4B O4 H4A 89.8 . . ?
O3 S1 O2 118.8(11) . . ?
O3 S1 O1 113.0(10) . . ?
O2 S1 O1 114.6(10) . . ?
O3 S1 C201 104.1(10) . . ?
O2 S1 C201 105.1(10) . . ?
O1 S1 C201 97.7(9) . . ?
F1 C201 F3 113.6(19) . . ?
F1 C201 F2 114.7(19) . . ?
F3 C201 F2 111.5(19) . . ?
F1 C201 S1 110.4(15) . . ?
F3 C201 S1 102.2(14) . . ?
F2 C201 S1 103.2(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 2(3) . . . . ?
Zn1 N1 C2 C3 169.5(16) . . . . ?
N1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C2 N1 C6 C5 -3(2) . . . . ?
Zn1 N1 C6 C5 -172.7(12) . . . . ?
C2 N1 C6 C1 -179.0(14) . . . . ?
Zn1 N1 C6 C1 11.9(17) . . . . ?
C4 C5 C6 N1 1(3) . . . . ?
C4 C5 C6 C1 175.9(16) . . . . ?
C7 N2 C1 C6 -177.8(11) . . . . ?
Zn1 N2 C1 C6 3.0(17) . . . . ?
N1 C6 C1 N2 -10(2) . . . . ?
C5 C6 C1 N2 174.4(15) . . . . ?
C1 N2 C7 C8 41.9(14) . . . . ?
Zn1 N2 C7 C8 -139.2(7) . . . . ?
C1 N2 C7 C12 -137.0(10) . . . . ?
Zn1 N2 C7 C12 41.9(11) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
N2 C7 C8 C9 -178.8(9) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 173.2(9) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C13 C10 C11 C12 -172.9(9) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
N2 C7 C12 C11 178.9(9) . . . . ?
C9 C10 C13 C32 -82.0(12) . . . . ?
C11 C10 C13 C32 91.1(12) . . . . ?
C9 C10 C13 C14 99.1(12) . . . . ?
C11 C10 C13 C14 -87.8(12) . . . . ?
C17 N7 C14 C13 -177.3(15) . . . . ?
Zn4 N7 C14 C13 20(2) . . . . ?
C17 N7 C14 C15 0.5(18) . . . . ?
Zn4 N7 C14 C15 -162.2(11) . . . . ?
C32 C13 C14 N7 -2(2) . . . . ?
C10 C13 C14 N7 177.1(12) . . . . ?
C32 C13 C14 C15 -179.1(15) . . . . ?
C10 C13 C14 C15 0(2) . . . . ?
N7 C14 C15 C16 3(2) . . . . ?
C13 C14 C15 C16 -179.5(16) . . . . ?
N7 C14 C15 C45 178.6(18) . . . . ?
C13 C14 C15 C45 -4(3) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C45 C15 C16 C17 179.1(18) . . . . ?
C14 C15 C16 C46 175(2) . . . . ?
C45 C15 C16 C46 -1(4) . . . . ?
C14 N7 C17 C18 -179.9(16) . . . . ?
Zn4 N7 C17 C18 -17(2) . . . . ?
C14 N7 C17 C16 -3(2) . . . . ?
Zn4 N7 C17 C16 159.7(12) . . . . ?
C15 C16 C17 N7 5(2) . . . . ?
C46 C16 C17 N7 -174.8(19) . . . . ?
C15 C16 C17 C18 -179(2) . . . . ?
C46 C16 C17 C18 1(3) . . . . ?
N7 C17 C18 C19 3(3) . . . . ?
C16 C17 C18 C19 -172.8(19) . . . . ?
C22 N8 C19 C18 171.6(16) . . . . ?
Zn4 N8 C19 C18 -3(2) . . . . ?
C22 N8 C19 C20 -1.2(17) . . . . ?
Zn4 N8 C19 C20 -175.9(11) . . . . ?
C17 C18 C19 N8 8(3) . . . . ?
C17 C18 C19 C20 -179.5(18) . . . . ?
N8 C19 C20 C21 0.9(19) . . . . ?
C18 C19 C20 C21 -172.5(15) . . . . ?
N8 C19 C20 C48 176.3(17) . . . . ?
C18 C19 C20 C48 3(3) . . . . ?
C19 C20 C21 C22 -0.2(18) . . . . ?
C48 C20 C21 C22 -175.7(16) . . . . ?
C19 C20 C21 C50 -178.3(14) . . . . ?
C48 C20 C21 C50 6(3) . . . . ?
C19 N8 C22 C23 -179.9(12) . . . . ?
Zn4 N8 C22 C23 -5.7(18) . . . . ?
C19 N8 C22 C21 1.0(14) . . . . ?
Zn4 N8 C22 C21 175.1(9) . . . . ?
C20 C21 C22 C23 -179.5(15) . . . . ?
C50 C21 C22 C23 -1(2) . . . . ?
C20 C21 C22 N8 -0.4(16) . . . . ?
C50 C21 C22 N8 177.6(13) . . . . ?
N8 C22 C23 C24 -5(2) . . . . ?
C21 C22 C23 C24 174.1(14) . . . . ?
N8 C22 C23 C33 172.7(10) . . . . ?
C21 C22 C23 C33 -8(2) . . . . ?
C22 C23 C24 N5 1(2) . . . . ?
C33 C23 C24 N5 -176.0(10) . . . . ?
C22 C23 C24 C25 -175.7(13) . . . . ?
C33 C23 C24 C25 6.8(18) . . . . ?
C27 N5 C24 C23 -173.4(11) . . . . ?
Zn4 N5 C24 C23 12.5(17) . . . . ?
C27 N5 C24 C25 4.3(13) . . . . ?
Zn4 N5 C24 C25 -169.8(8) . . . . ?
C23 C24 C25 C26 173.2(13) . . . . ?
N5 C24 C25 C26 -4.2(14) . . . . ?
C23 C24 C25 C51 -2(2) . . . . ?
N5 C24 C25 C51 -179.5(13) . . . . ?
C24 C25 C26 C27 2.5(15) . . . . ?
C51 C25 C26 C27 178.3(12) . . . . ?
C24 C25 C26 C52 -177.4(14) . . . . ?
C51 C25 C26 C52 -2(2) . . . . ?
C24 N5 C27 C28 176.6(12) . . . . ?
Zn4 N5 C27 C28 -8.9(18) . . . . ?
C24 N5 C27 C26 -2.6(14) . . . . ?
Zn4 N5 C27 C26 171.9(8) . . . . ?
C25 C26 C27 N5 0.1(15) . . . . ?
C52 C26 C27 N5 180.0(13) . . . . ?
C25 C26 C27 C28 -179.1(13) . . . . ?
C52 C26 C27 C28 1(2) . . . . ?
N5 C27 C28 C29 5(2) . . . . ?
C26 C27 C28 C29 -176.2(14) . . . . ?
C32 N6 C29 C28 177.6(14) . . . . ?
Zn4 N6 C29 C28 5.7(19) . . . . ?
C32 N6 C29 C30 -5.0(16) . . . . ?
Zn4 N6 C29 C30 -176.9(9) . . . . ?
C27 C28 C29 N6 -3(2) . . . . ?
C27 C28 C29 C30 180.0(14) . . . . ?
N6 C29 C30 C31 4.9(17) . . . . ?
C28 C29 C30 C31 -177.7(14) . . . . ?
N6 C29 C30 C54 -177.1(13) . . . . ?
C28 C29 C30 C54 0(2) . . . . ?
C29 C30 C31 C32 -2.6(16) . . . . ?
C54 C30 C31 C32 179.4(14) . . . . ?
C29 C30 C31 C56 174.3(13) . . . . ?
C54 C30 C31 C56 -4(2) . . . . ?
C29 N6 C32 C13 -176.6(13) . . . . ?
Zn4 N6 C32 C13 -5(2) . . . . ?
C29 N6 C32 C31 3.2(15) . . . . ?
Zn4 N6 C32 C31 174.5(9) . . . . ?
C14 C13 C32 N6 -6(2) . . . . ?
C10 C13 C32 N6 175.3(11) . . . . ?
C14 C13 C32 C31 174.3(14) . . . . ?
C10 C13 C32 C31 -4(2) . . . . ?
C30 C31 C32 N6 -0.3(16) . . . . ?
C56 C31 C32 N6 -176.5(15) . . . . ?
C30 C31 C32 C13 179.6(14) . . . . ?
C56 C31 C32 C13 3(3) . . . . ?
C22 C23 C33 C34 96.8(11) . . . . ?
C24 C23 C33 C34 -85.3(11) . . . . ?
C22 C23 C33 C38 -81.2(11) . . . . ?
C24 C23 C33 C38 96.8(10) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C23 C33 C34 C35 -177.9(9) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 N3 -179.7(9) . . . . ?
C39 N3 C36 C37 133.9(10) . . . . ?
Zn1 N3 C36 C37 -55.5(10) 3_665 . . . ?
C39 N3 C36 C35 -46.4(14) . . . . ?
Zn1 N3 C36 C35 124.2(7) 3_665 . . . ?
C35 C36 C37 C38 0.0 . . . . ?
N3 C36 C37 C38 179.7(9) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C23 C33 C38 C37 178.0(9) . . . . ?
C36 N3 C39 C40 174.3(11) . . . . ?
Zn1 N3 C39 C40 2.1(16) 3_665 . . . ?
C44 N4 C40 C41 5(2) . . . . ?
Zn1 N4 C40 C41 -158.9(13) 3_665 . . . ?
C44 N4 C40 C39 -176.1(14) . . . . ?
Zn1 N4 C40 C39 19.5(16) 3_665 . . . ?
N3 C39 C40 N4 -16(2) . . . . ?
N3 C39 C40 C41 162.7(14) . . . . ?
N4 C40 C41 C42 -2(3) . . . . ?
C39 C40 C41 C42 -179.9(15) . . . . ?
C40 C41 C42 C43 -2(3) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C40 N4 C44 C43 -6(3) . . . . ?
Zn1 N4 C44 C43 154.5(14) 3_665 . . . ?
C42 C43 C44 N4 2(3) . . . . ?
C15 C16 C46 C47 86(3) . . . . ?
C17 C16 C46 C47 -94(3) . . . . ?
C15 C16 C46 C47' -105(9) . . . . ?
C17 C16 C46 C47' 75(9) . . . . ?
C21 C20 C48 C49 68(3) . . . . ?
C19 C20 C48 C49 -106(2) . . . . ?
C21 C20 C48 C49' -111(3) . . . . ?
C19 C20 C48 C49' 75(3) . . . . ?
C25 C26 C52 C53 -105.4(18) . . . . ?
C27 C26 C52 C53 74.7(19) . . . . ?
C31 C30 C54 C55 82(2) . . . . ?
C29 C30 C54 C55 -95.9(18) . . . . ?
C61 N9 C57 C58 -3(3) . . . . ?
Zn1 N9 C57 C58 175.1(18) . . . . ?
N9 C57 C58 C59 5(4) . . . . ?
C57 C58 C59 C60 -2(5) . . . . ?
C58 C59 C60 C61 -1(4) . . . . ?
C57 N9 C61 C60 0(3) . . . . ?
Zn1 N9 C61 C60 -179.1(15) . . . . ?
C57 N9 C61 C62 179.6(16) . . . . ?
Zn1 N9 C61 C62 1(2) . . . . ?
C59 C60 C61 N9 3(3) . . . . ?
C59 C60 C61 C62 -177(2) . . . . ?
C63 N10 C62 C61 -180.0(14) . . . . ?
Zn1 N10 C62 C61 14(2) . . . . ?
N9 C61 C62 N10 -11(3) . . . . ?
C60 C61 C62 N10 169.0(18) . . . . ?
C62 N10 C63 C64 128.8(13) . . . . ?
Zn1 N10 C63 C64 -67.7(11) . . . . ?
C62 N10 C63 C68 -52.2(17) . . . . ?
Zn1 N10 C63 C68 111.3(9) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
N10 C63 C64 C65 179.1(9) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C69 177.5(10) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C69 C66 C67 C68 -177.5(10) . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
N10 C63 C68 C67 -179.0(10) . . . . ?
C67 C66 C69 C88 94.2(12) . . . . ?
C65 C66 C69 C88 -83.3(13) . . . . ?
C67 C66 C69 C70 -97.7(12) . . . . ?
C65 C66 C69 C70 84.8(12) . . . . ?
C73 N15 C70 C69 -177.4(12) . . . . ?
Zn3 N15 C70 C69 0.3(18) . . . . ?
C73 N15 C70 C71 -2.4(14) . . . . ?
Zn3 N15 C70 C71 175.3(9) . . . . ?
C88 C69 C70 N15 -5(2) . . . . ?
C66 C69 C70 N15 -172.0(11) . . . . ?
C88 C69 C70 C71 -179.2(14) . . . . ?
C66 C69 C70 C71 14(2) . . . . ?
N15 C70 C71 C72 0.8(15) . . . . ?
C69 C70 C71 C72 175.4(13) . . . . ?
N15 C70 C71 C101 179.3(13) . . . . ?
C69 C70 C71 C101 -6(2) . . . . ?
C70 C71 C72 C73 1.2(16) . . . . ?
C101 C71 C72 C73 -177.5(12) . . . . ?
C70 C71 C72 C102 -177.2(13) . . . . ?
C101 C71 C72 C102 4(2) . . . . ?
C70 N15 C73 C74 -173.0(13) . . . . ?
Zn3 N15 C73 C74 9.0(18) . . . . ?
C70 N15 C73 C72 3.2(15) . . . . ?
Zn3 N15 C73 C72 -174.8(9) . . . . ?
C71 C72 C73 N15 -2.9(17) . . . . ?
C102 C72 C73 N15 175.7(12) . . . . ?
C71 C72 C73 C74 173.0(14) . . . . ?
C102 C72 C73 C74 -8(2) . . . . ?
N15 C73 C74 C75 6(3) . . . . ?
C72 C73 C74 C75 -169.9(16) . . . . ?
C78 N16 C75 C74 175.7(13) . . . . ?
Zn3 N16 C75 C74 -5(2) . . . . ?
C78 N16 C75 C76 -1.0(16) . . . . ?
Zn3 N16 C75 C76 178.3(9) . . . . ?
C73 C74 C75 N16 -8(3) . . . . ?
C73 C74 C75 C76 168.5(16) . . . . ?
N16 C75 C76 C77 -1.9(18) . . . . ?
C74 C75 C76 C77 -178.6(15) . . . . ?
N16 C75 C76 C104 174.6(16) . . . . ?
C74 C75 C76 C104 -2(3) . . . . ?
C104 C76 C77 C78 -172.3(18) . . . . ?
C75 C76 C77 C78 4.0(18) . . . . ?
C104 C76 C77 C106 1(3) . . . . ?
C75 C76 C77 C106 177.7(14) . . . . ?
C75 N16 C78 C79 174.2(14) . . . . ?
Zn3 N16 C78 C79 -5(2) . . . . ?
C75 N16 C78 C77 3.5(16) . . . . ?
Zn3 N16 C78 C77 -175.8(10) . . . . ?
C76 C77 C78 N16 -5.2(19) . . . . ?
C106 C77 C78 N16 -177.7(16) . . . . ?
C76 C77 C78 C79 -175.3(15) . . . . ?
C106 C77 C78 C79 12(3) . . . . ?
N16 C78 C79 C80 6(2) . . . . ?
C77 C78 C79 C80 175.3(16) . . . . ?
N16 C78 C79 C89 -178.8(12) . . . . ?
C77 C78 C79 C89 -10(2) . . . . ?
C83 N13 C80 C79 -180.0(17) . . . . ?
Zn3 N13 C80 C79 -9(3) . . . . ?
C83 N13 C80 C81 -2(2) . . . . ?
Zn3 N13 C80 C81 169.2(12) . . . . ?
C78 C79 C80 N13 0(3) . . . . ?
C89 C79 C80 N13 -174.5(14) . . . . ?
C78 C79 C80 C81 -176.9(17) . . . . ?
C89 C79 C80 C81 8(3) . . . . ?
N13 C80 C81 C82 1(2) . . . . ?
C79 C80 C81 C82 178.7(19) . . . . ?
N13 C80 C81 C107 -177(2) . . . . ?
C79 C80 C81 C107 1(3) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C107 C81 C82 C83 178.9(18) . . . . ?
C80 C81 C82 C108 -178(2) . . . . ?
C107 C81 C82 C108 0(4) . . . . ?
C80 N13 C83 C84 -177(2) . . . . ?
Zn3 N13 C83 C84 11(3) . . . . ?
C80 N13 C83 C82 3(2) . . . . ?
Zn3 N13 C83 C82 -169.6(13) . . . . ?
C81 C82 C83 N13 -2(3) . . . . ?
C108 C82 C83 N13 177(2) . . . . ?
C81 C82 C83 C84 177(2) . . . . ?
C108 C82 C83 C84 -4(3) . . . . ?
N13 C83 C84 C85 7(4) . . . . ?
C82 C83 C84 C85 -172(2) . . . . ?
C88 N14 C85 C84 -179.4(17) . . . . ?
Zn3 N14 C85 C84 -5(3) . . . . ?
C88 N14 C85 C86 4(2) . . . . ?
Zn3 N14 C85 C86 178.5(12) . . . . ?
C83 C84 C85 N14 -10(3) . . . . ?
C83 C84 C85 C86 166(2) . . . . ?
N14 C85 C86 C87 -4(2) . . . . ?
C84 C85 C86 C87 -180.0(18) . . . . ?
N14 C85 C86 C110 -179.3(19) . . . . ?
C84 C85 C86 C110 4(3) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C110 C86 C87 C88 177(2) . . . . ?
C85 C86 C87 C112 -176.0(17) . . . . ?
C110 C86 C87 C112 -1(3) . . . . ?
C85 N14 C88 C69 175.8(15) . . . . ?
Zn3 N14 C88 C69 2(2) . . . . ?
C85 N14 C88 C87 -3.1(19) . . . . ?
Zn3 N14 C88 C87 -176.9(11) . . . . ?
C70 C69 C88 N14 4(2) . . . . ?
C66 C69 C88 N14 170.8(13) . . . . ?
C70 C69 C88 C87 -177.3(16) . . . . ?
C66 C69 C88 C87 -10(2) . . . . ?
C86 C87 C88 N14 1(2) . . . . ?
C112 C87 C88 N14 177.9(19) . . . . ?
C86 C87 C88 C69 -178.0(16) . . . . ?
C112 C87 C88 C69 -1(3) . . . . ?
C78 C79 C89 C90 86.3(13) . . . . ?
C80 C79 C89 C90 -98.2(14) . . . . ?
C78 C79 C89 C94 -94.3(14) . . . . ?
C80 C79 C89 C94 81.2(15) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C79 C89 C90 C91 179.4(11) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C90 C91 C92 N11 -175.1(10) . . . . ?
C95 N11 C92 C91 -64.4(14) . . . . ?
Zn2 N11 C92 C91 98.1(9) . . . . ?
C95 N11 C92 C93 120.5(12) . . . . ?
Zn2 N11 C92 C93 -77.0(11) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
N11 C92 C93 C94 175.0(10) . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C79 C89 C94 C93 -179.4(11) . . . . ?
C92 N11 C95 C96 172.4(12) . . . . ?
Zn2 N11 C95 C96 7.3(18) . . . . ?
C100 N12 C96 C97 -1(2) . . . . ?
Zn2 N12 C96 C97 -175.2(12) . . . . ?
C100 N12 C96 C95 176.4(12) . . . . ?
Zn2 N12 C96 C95 2.6(16) . . . . ?
N11 C95 C96 N12 -7(2) . . . . ?
N11 C95 C96 C97 170.9(15) . . . . ?
N12 C96 C97 C98 1(3) . . . . ?
C95 C96 C97 C98 -176.6(15) . . . . ?
C96 C97 C98 C99 0(3) . . . . ?
C97 C98 C99 C100 -1(3) . . . . ?
C96 N12 C100 C99 1(2) . . . . ?
Zn2 N12 C100 C99 173.5(12) . . . . ?
C98 C99 C100 N12 1(3) . . . . ?
C71 C72 C102 C103 97.5(18) . . . . ?
C73 C72 C102 C103 -80.7(17) . . . . ?
C77 C76 C104 C105 88(3) . . . . ?
C75 C76 C104 C105 -87(2) . . . . ?
C77 C76 C104 C205 -63(3) . . . . ?
C75 C76 C104 C205 121(2) . . . . ?
C81 C82 C108 C109 -93(3) . . . . ?
C83 C82 C108 C109 89(3) . . . . ?
C87 C86 C110 C111 -82(3) . . . . ?
C85 C86 C110 C111 92(3) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058

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 -0.009 -0.014 0.000 19356 6322 ' '
_platon_squeeze_details          ?

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
