# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_151009_ZnDPATpyOAc2
_database_code_depnum_ccdc_archive 'CCDC 1436043'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H34 N4 O5 Zn'
_chemical_formula_moiety         'C38 H34 N4 O5 Zn'
_chemical_formula_weight         692.09
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.217(4)
_cell_length_b                   33.638(14)
_cell_length_c                   10.663(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.141(7)
_cell_angle_gamma                90.0000
_cell_volume                     3254(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5819
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      26.00
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440.00
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21605
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6347
_reflns_number_gt                3232
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2784
_refine_ls_wR_factor_gt          0.1875
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6347
_refine_ls_number_parameters     437
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1375P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.13
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37753(9) 0.42292(2) 0.72993(8) 0.0245(3) Uani 1 1 d . . .
O1 O 0.1997(5) 0.40057(14) 0.7824(5) 0.0336(13) Uani 1 1 d . . .
O2 O 0.4290(6) 0.37199(14) 0.6577(5) 0.0343(13) Uani 1 1 d . . .
O42 O 0.1358(6) 0.45862(15) 0.8560(5) 0.0375(13) Uani 1 1 d . . .
O43 O 0.6207(6) 0.39460(14) 0.5773(5) 0.0317(12) Uani 1 1 d . . .
O44 O 1.1745(7) 0.62133(18) 0.5754(6) 0.0463(15) Uani 1 1 d . . .
H44 H 1.2423 0.6194 0.5325 0.056 Uiso 1 1 calc R . .
N2 N 0.2658(6) 0.45622(16) 0.5670(6) 0.0244(13) Uani 1 1 d . . .
N4 N 0.9117(6) 0.70176(15) 0.7775(5) 0.0222(13) Uani 1 1 d . . .
N45 N 0.4741(6) 0.47905(16) 0.7530(6) 0.0247(13) Uani 1 1 d . . .
N46 N 0.5435(6) 0.41900(15) 0.9017(6) 0.0230(13) Uani 1 1 d . . .
C3 C 0.6133(7) 0.45278(18) 0.9416(6) 0.0177(14) Uani 1 1 d . . .
C5 C 0.7075(7) 0.4553(2) 1.0592(6) 0.0238(15) Uani 1 1 d . . .
H5 H 0.7521 0.4800 1.0869 0.029 Uiso 1 1 calc R . .
C6 C 0.7355(8) 0.4224(2) 1.1343(7) 0.0262(16) Uani 1 1 d . . .
H6 H 0.8001 0.4238 1.2141 0.031 Uiso 1 1 calc R . .
C7 C 0.6470(7) 0.52422(19) 0.8669(6) 0.0204(14) Uani 1 1 d . . .
H7 H 0.7197 0.5295 0.9399 0.024 Uiso 1 1 calc R . .
C8 C 0.6809(7) 0.59272(19) 0.7830(6) 0.0193(14) Uani 1 1 d . . .
C9 C 0.1118(8) 0.42335(18) 0.8277(6) 0.0205(15) Uani 1 1 d . . .
C10 C 0.2463(8) 0.5187(2) 0.4611(6) 0.0263(16) Uani 1 1 d . . .
H10 H 0.2805 0.5451 0.4546 0.032 Uiso 1 1 calc R . .
C11 C 0.3119(7) 0.49448(19) 0.5596(7) 0.0233(15) Uani 1 1 d . . .
C12 C 0.6085(7) 0.55274(19) 0.7756(6) 0.0223(15) Uani 1 1 d . . .
C13 C 0.5775(7) 0.48727(18) 0.8510(6) 0.0187(14) Uani 1 1 d . . .
C14 C 0.4315(7) 0.50671(18) 0.6623(6) 0.0213(15) Uani 1 1 d . . .
C15 C 0.6822(8) 0.6628(2) 0.7341(7) 0.0240(15) Uani 1 1 d . . .
H15 H 0.6299 0.6859 0.7006 0.029 Uiso 1 1 calc R . .
C16 C 0.5409(8) 0.3669(2) 0.6047(7) 0.0278(17) Uani 1 1 d . . .
C17 C 0.9065(8) 0.63161(19) 0.8323(6) 0.0220(15) Uani 1 1 d . . .
H17 H 1.0094 0.6326 0.8644 0.026 Uiso 1 1 calc R . .
C18 C 0.8337(7) 0.66536(18) 0.7836(6) 0.0209(15) Uani 1 1 d . . .
C19 C 1.0540(7) 0.70665(18) 0.8529(7) 0.0228(15) Uani 1 1 d . . .
C20 C 0.8501(8) 0.7348(2) 0.7053(7) 0.0268(16) Uani 1 1 d . . .
C21 C 0.7193(7) 0.7638(2) 0.5114(7) 0.0284(17) Uani 1 1 d . . .
H21 H 0.6727 0.7610 0.4250 0.034 Uiso 1 1 calc R . .
C22 C 0.7801(8) 0.7307(2) 0.5790(7) 0.0251(16) Uani 1 1 d . . .
H22 H 0.7738 0.7053 0.5393 0.030 Uiso 1 1 calc R . .
C23 C 0.7261(8) 0.8014(2) 0.5692(7) 0.0276(16) Uani 1 1 d . . .
H23 H 0.6817 0.8238 0.5236 0.033 Uiso 1 1 calc R . .
C24 C 0.6083(8) 0.62673(19) 0.7336(6) 0.0229(15) Uani 1 1 d . . .
H24 H 0.5061 0.6255 0.6988 0.027 Uiso 1 1 calc R . .
C25 C 0.5737(8) 0.38630(19) 0.9712(7) 0.0250(16) Uani 1 1 d . . .
H25 H 0.5307 0.3619 0.9391 0.030 Uiso 1 1 calc R . .
C26 C -0.0361(8) 0.4044(2) 0.8393(7) 0.0324(18) Uani 1 1 d . . .
H26A H -0.0841 0.4203 0.8975 0.039 Uiso 1 1 calc R . .
H26B H -0.0198 0.3774 0.8725 0.039 Uiso 1 1 calc R . .
H26C H -0.0994 0.4036 0.7552 0.039 Uiso 1 1 calc R . .
C27 C 0.4950(7) 0.54422(19) 0.6694(7) 0.0218(15) Uani 1 1 d . . .
H27 H 0.4641 0.5636 0.6056 0.026 Uiso 1 1 calc R . .
C28 C 1.2166(8) 0.7070(2) 1.0546(7) 0.0304(17) Uani 1 1 d . . .
H28 H 1.2334 0.7026 1.1440 0.036 Uiso 1 1 calc R . .
C29 C 0.7985(8) 0.8052(2) 0.6934(8) 0.0342(19) Uani 1 1 d . . .
H29 H 0.8070 0.8305 0.7334 0.041 Uiso 1 1 calc R . .
C30 C 0.6678(8) 0.3866(2) 1.0918(7) 0.0263(16) Uani 1 1 d . . .
H30 H 0.6840 0.3632 1.1420 0.032 Uiso 1 1 calc R . .
C31 C 0.0829(8) 0.4658(2) 0.3857(8) 0.0329(18) Uani 1 1 d . . .
H31 H 0.0017 0.4553 0.3280 0.039 Uiso 1 1 calc R . .
C32 C 0.8588(8) 0.77191(19) 0.7594(7) 0.0265(16) Uani 1 1 d . . .
H32 H 0.9077 0.7749 0.8450 0.032 Uiso 1 1 calc R . .
C33 C 0.8302(7) 0.59575(18) 0.8351(6) 0.0214(15) Uani 1 1 d . . .
H33 H 0.8811 0.5730 0.8732 0.026 Uiso 1 1 calc R . .
C34 C 0.1292(7) 0.5042(2) 0.3708(7) 0.0286(17) Uani 1 1 d . . .
H34 H 0.0834 0.5202 0.3018 0.034 Uiso 1 1 calc R . .
C35 C 0.1531(8) 0.4430(2) 0.4829(7) 0.0305(17) Uani 1 1 d . . .
H35 H 0.1200 0.4165 0.4908 0.037 Uiso 1 1 calc R . .
C36 C 1.3071(8) 0.7254(2) 0.8680(8) 0.0337(18) Uani 1 1 d . . .
H36 H 1.3859 0.7341 0.8281 0.040 Uiso 1 1 calc R . .
C37 C 1.0788(8) 0.70070(19) 0.9853(7) 0.0256(16) Uani 1 1 d . . .
H37 H 1.0005 0.6924 1.0264 0.031 Uiso 1 1 calc R . .
C38 C 1.3310(8) 0.7195(2) 0.9974(9) 0.038(2) Uani 1 1 d . . .
H38 H 1.4258 0.7240 1.0470 0.045 Uiso 1 1 calc R . .
C39 C 0.5761(9) 0.3240(2) 0.5759(8) 0.0363(19) Uani 1 1 d . . .
H39A H 0.6020 0.3225 0.4907 0.044 Uiso 1 1 calc R . .
H39B H 0.4898 0.3073 0.5791 0.044 Uiso 1 1 calc R . .
H39C H 0.6593 0.3147 0.6392 0.044 Uiso 1 1 calc R . .
C40 C 1.0683(9) 0.6495(2) 0.5169(8) 0.0381(19) Uani 1 1 d . . .
H40A H 1.1176 0.6747 0.5049 0.046 Uiso 1 1 calc R . .
H40B H 0.9947 0.6538 0.5715 0.046 Uiso 1 1 calc R . .
H40C H 1.0197 0.6393 0.4340 0.046 Uiso 1 1 calc R . .
C41 C 1.1687(8) 0.7189(2) 0.7948(7) 0.0259(16) Uani 1 1 d . . .
H41 H 1.1533 0.7228 0.7052 0.031 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O2 1.970(5) . ?
Zn1 O1 1.972(5) . ?
Zn1 N45 2.083(6) . ?
Zn1 N2 2.169(6) . ?
Zn1 N46 2.174(6) . ?
O1 C9 1.271(8) . ?
O2 C16 1.272(9) . ?
O42 C9 1.235(8) . ?
O43 C16 1.252(9) . ?
O44 C40 1.424(9) . ?
O44 H44 0.8400 . ?
N2 C35 1.324(9) . ?
N2 C11 1.362(8) . ?
N4 C20 1.414(8) . ?
N4 C19 1.422(8) . ?
N4 C18 1.427(8) . ?
N45 C13 1.314(8) . ?
N45 C14 1.349(8) . ?
N46 C25 1.328(8) . ?
N46 C3 1.338(8) . ?
C3 C5 1.396(9) . ?
C3 C13 1.509(9) . ?
C5 C6 1.366(9) . ?
C5 H5 0.9500 . ?
C6 C30 1.393(9) . ?
C6 H6 0.9500 . ?
C7 C12 1.369(9) . ?
C7 C13 1.395(9) . ?
C7 H7 0.9500 . ?
C8 C24 1.382(9) . ?
C8 C33 1.394(9) . ?
C8 C12 1.497(9) . ?
C9 C26 1.529(10) . ?
C10 C11 1.381(10) . ?
C10 C34 1.402(9) . ?
C10 H10 0.9500 . ?
C11 C14 1.469(9) . ?
C12 C27 1.428(9) . ?
C14 C27 1.388(9) . ?
C15 C24 1.391(9) . ?
C15 C18 1.406(9) . ?
C15 H15 0.9500 . ?
C16 C39 1.522(10) . ?
C17 C18 1.374(9) . ?
C17 C33 1.399(9) . ?
C17 H17 0.9500 . ?
C19 C41 1.378(10) . ?
C19 C37 1.404(10) . ?
C20 C32 1.370(9) . ?
C20 C22 1.394(10) . ?
C21 C22 1.391(9) . ?
C21 C23 1.401(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C29 1.380(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.419(10) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 C37 1.369(10) . ?
C28 C38 1.374(11) . ?
C28 H28 0.9500 . ?
C29 C32 1.386(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C35 1.359(10) . ?
C31 C34 1.376(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C38 1.373(11) . ?
C36 C41 1.391(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 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
O2 Zn1 O1 92.8(2) . . ?
O2 Zn1 N45 135.0(2) . . ?
O1 Zn1 N45 132.2(2) . . ?
O2 Zn1 N2 104.4(2) . . ?
O1 Zn1 N2 97.1(2) . . ?
N45 Zn1 N2 76.1(2) . . ?
O2 Zn1 N46 95.4(2) . . ?
O1 Zn1 N46 103.6(2) . . ?
N45 Zn1 N46 74.5(2) . . ?
N2 Zn1 N46 150.6(2) . . ?
C9 O1 Zn1 119.7(4) . . ?
C16 O2 Zn1 124.1(5) . . ?
C40 O44 H44 109.5 . . ?
C35 N2 C11 119.6(6) . . ?
C35 N2 Zn1 125.1(5) . . ?
C11 N2 Zn1 115.2(4) . . ?
C20 N4 C19 117.3(5) . . ?
C20 N4 C18 122.9(6) . . ?
C19 N4 C18 119.7(5) . . ?
C13 N45 C14 120.2(6) . . ?
C13 N45 Zn1 121.3(4) . . ?
C14 N45 Zn1 118.4(5) . . ?
C25 N46 C3 118.9(6) . . ?
C25 N46 Zn1 124.6(5) . . ?
C3 N46 Zn1 116.4(4) . . ?
N46 C3 C5 121.7(6) . . ?
N46 C3 C13 114.3(5) . . ?
C5 C3 C13 124.0(6) . . ?
C6 C5 C3 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C6 C30 118.8(7) . . ?
C5 C6 H6 120.6 . . ?
C30 C6 H6 120.6 . . ?
C12 C7 C13 118.8(6) . . ?
C12 C7 H7 120.6 . . ?
C13 C7 H7 120.6 . . ?
C24 C8 C33 118.0(6) . . ?
C24 C8 C12 122.8(6) . . ?
C33 C8 C12 119.1(6) . . ?
O42 C9 O1 125.0(7) . . ?
O42 C9 C26 120.3(7) . . ?
O1 C9 C26 114.7(6) . . ?
C11 C10 C34 119.9(7) . . ?
C11 C10 H10 120.1 . . ?
C34 C10 H10 120.1 . . ?
N2 C11 C10 120.1(6) . . ?
N2 C11 C14 115.0(6) . . ?
C10 C11 C14 124.9(6) . . ?
C7 C12 C27 119.0(6) . . ?
C7 C12 C8 122.3(6) . . ?
C27 C12 C8 118.6(6) . . ?
N45 C13 C7 122.6(6) . . ?
N45 C13 C3 113.2(5) . . ?
C7 C13 C3 124.3(6) . . ?
N45 C14 C27 121.4(6) . . ?
N45 C14 C11 115.2(6) . . ?
C27 C14 C11 123.3(6) . . ?
C24 C15 C18 120.6(6) . . ?
C24 C15 H15 119.7 . . ?
C18 C15 H15 119.7 . . ?
O43 C16 O2 124.0(7) . . ?
O43 C16 C39 120.2(7) . . ?
O2 C16 C39 115.8(7) . . ?
C18 C17 C33 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C33 C17 H17 119.8 . . ?
C17 C18 C15 118.6(6) . . ?
C17 C18 N4 120.7(6) . . ?
C15 C18 N4 120.7(6) . . ?
C41 C19 C37 119.5(6) . . ?
C41 C19 N4 119.0(7) . . ?
C37 C19 N4 121.4(6) . . ?
C32 C20 C22 118.7(7) . . ?
C32 C20 N4 119.9(7) . . ?
C22 C20 N4 121.4(6) . . ?
C22 C21 C23 120.7(7) . . ?
C22 C21 H21 119.6 . . ?
C23 C21 H21 119.6 . . ?
C21 C22 C20 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C20 C22 H22 120.1 . . ?
C29 C23 C21 118.9(7) . . ?
C29 C23 H23 120.5 . . ?
C21 C23 H23 120.5 . . ?
C8 C24 C15 121.1(6) . . ?
C8 C24 H24 119.4 . . ?
C15 C24 H24 119.4 . . ?
N46 C25 C30 122.3(6) . . ?
N46 C25 H25 118.8 . . ?
C30 C25 H25 118.8 . . ?
C9 C26 H26A 109.5 . . ?
C9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 C12 117.9(6) . . ?
C14 C27 H27 121.0 . . ?
C12 C27 H27 121.0 . . ?
C37 C28 C38 121.3(8) . . ?
C37 C28 H28 119.3 . . ?
C38 C28 H28 119.3 . . ?
C23 C29 C32 119.6(7) . . ?
C23 C29 H29 120.2 . . ?
C32 C29 H29 120.2 . . ?
C6 C30 C25 117.9(6) . . ?
C6 C30 H30 121.0 . . ?
C25 C30 H30 121.0 . . ?
C35 C31 C34 120.1(7) . . ?
C35 C31 H31 119.9 . . ?
C34 C31 H31 119.9 . . ?
C20 C32 C29 122.2(7) . . ?
C20 C32 H32 118.9 . . ?
C29 C32 H32 118.9 . . ?
C8 C33 C17 121.3(6) . . ?
C8 C33 H33 119.4 . . ?
C17 C33 H33 119.4 . . ?
C31 C34 C10 117.6(7) . . ?
C31 C34 H34 121.2 . . ?
C10 C34 H34 121.2 . . ?
N2 C35 C31 122.6(7) . . ?
N2 C35 H35 118.7 . . ?
C31 C35 H35 118.7 . . ?
C38 C36 C41 120.7(7) . . ?
C38 C36 H36 119.7 . . ?
C41 C36 H36 119.7 . . ?
C28 C37 C19 119.4(7) . . ?
C28 C37 H37 120.3 . . ?
C19 C37 H37 120.3 . . ?
C36 C38 C28 119.4(7) . . ?
C36 C38 H38 120.3 . . ?
C28 C38 H38 120.3 . . ?
C16 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O44 C40 H40A 109.5 . . ?
O44 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O44 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C19 C41 C36 119.6(7) . . ?
C19 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?

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
O2 Zn1 O1 C9 -173.7(5) . . . . ?
N45 Zn1 O1 C9 8.8(6) . . . . ?
N2 Zn1 O1 C9 -68.8(5) . . . . ?
N46 Zn1 O1 C9 90.1(5) . . . . ?
O1 Zn1 O2 C16 179.5(5) . . . . ?
N45 Zn1 O2 C16 -3.1(7) . . . . ?
N2 Zn1 O2 C16 81.5(6) . . . . ?
N46 Zn1 O2 C16 -76.5(6) . . . . ?
O2 Zn1 N2 C35 52.2(6) . . . . ?
O1 Zn1 N2 C35 -42.5(6) . . . . ?
N45 Zn1 N2 C35 -174.3(6) . . . . ?
N46 Zn1 N2 C35 -177.0(5) . . . . ?
O2 Zn1 N2 C11 -132.7(5) . . . . ?
O1 Zn1 N2 C11 132.6(5) . . . . ?
N45 Zn1 N2 C11 0.8(5) . . . . ?
N46 Zn1 N2 C11 -1.9(8) . . . . ?
O2 Zn1 N45 C13 -83.9(6) . . . . ?
O1 Zn1 N45 C13 92.6(6) . . . . ?
N2 Zn1 N45 C13 179.5(6) . . . . ?
N46 Zn1 N45 C13 -1.8(5) . . . . ?
O2 Zn1 N45 C14 94.0(5) . . . . ?
O1 Zn1 N45 C14 -89.6(6) . . . . ?
N2 Zn1 N45 C14 -2.6(5) . . . . ?
N46 Zn1 N45 C14 176.0(6) . . . . ?
O2 Zn1 N46 C25 -43.3(6) . . . . ?
O1 Zn1 N46 C25 50.9(6) . . . . ?
N45 Zn1 N46 C25 -178.6(6) . . . . ?
N2 Zn1 N46 C25 -175.9(5) . . . . ?
O2 Zn1 N46 C3 140.2(5) . . . . ?
O1 Zn1 N46 C3 -125.6(5) . . . . ?
N45 Zn1 N46 C3 4.9(5) . . . . ?
N2 Zn1 N46 C3 7.7(8) . . . . ?
C25 N46 C3 C5 -5.4(10) . . . . ?
Zn1 N46 C3 C5 171.3(5) . . . . ?
C25 N46 C3 C13 176.3(6) . . . . ?
Zn1 N46 C3 C13 -7.0(7) . . . . ?
N46 C3 C5 C6 2.9(10) . . . . ?
C13 C3 C5 C6 -179.0(6) . . . . ?
C3 C5 C6 C30 -0.5(11) . . . . ?
Zn1 O1 C9 O42 -8.6(9) . . . . ?
Zn1 O1 C9 C26 168.1(4) . . . . ?
C35 N2 C11 C10 -3.3(10) . . . . ?
Zn1 N2 C11 C10 -178.7(5) . . . . ?
C35 N2 C11 C14 176.3(6) . . . . ?
Zn1 N2 C11 C14 0.9(7) . . . . ?
C34 C10 C11 N2 1.9(10) . . . . ?
C34 C10 C11 C14 -177.7(6) . . . . ?
C13 C7 C12 C27 2.2(10) . . . . ?
C13 C7 C12 C8 -178.0(6) . . . . ?
C24 C8 C12 C7 -149.0(7) . . . . ?
C33 C8 C12 C7 34.8(10) . . . . ?
C24 C8 C12 C27 30.8(10) . . . . ?
C33 C8 C12 C27 -145.3(7) . . . . ?
C14 N45 C13 C7 0.4(10) . . . . ?
Zn1 N45 C13 C7 178.1(5) . . . . ?
C14 N45 C13 C3 -178.9(6) . . . . ?
Zn1 N45 C13 C3 -1.1(8) . . . . ?
C12 C7 C13 N45 -1.6(10) . . . . ?
C12 C7 C13 C3 177.6(6) . . . . ?
N46 C3 C13 N45 5.4(8) . . . . ?
C5 C3 C13 N45 -172.8(6) . . . . ?
N46 C3 C13 C7 -173.9(6) . . . . ?
C5 C3 C13 C7 7.9(10) . . . . ?
C13 N45 C14 C27 0.2(10) . . . . ?
Zn1 N45 C14 C27 -177.7(5) . . . . ?
C13 N45 C14 C11 -178.2(6) . . . . ?
Zn1 N45 C14 C11 4.0(8) . . . . ?
N2 C11 C14 N45 -3.1(9) . . . . ?
C10 C11 C14 N45 176.4(7) . . . . ?
N2 C11 C14 C27 178.6(6) . . . . ?
C10 C11 C14 C27 -1.9(11) . . . . ?
Zn1 O2 C16 O43 -9.6(10) . . . . ?
Zn1 O2 C16 C39 169.8(4) . . . . ?
C33 C17 C18 C15 -1.5(10) . . . . ?
C33 C17 C18 N4 -178.4(6) . . . . ?
C24 C15 C18 C17 -0.5(11) . . . . ?
C24 C15 C18 N4 176.4(6) . . . . ?
C20 N4 C18 C17 166.4(6) . . . . ?
C19 N4 C18 C17 -17.7(10) . . . . ?
C20 N4 C18 C15 -10.4(10) . . . . ?
C19 N4 C18 C15 165.4(6) . . . . ?
C20 N4 C19 C41 -55.9(9) . . . . ?
C18 N4 C19 C41 128.0(7) . . . . ?
C20 N4 C19 C37 121.7(7) . . . . ?
C18 N4 C19 C37 -54.3(9) . . . . ?
C19 N4 C20 C32 -44.3(9) . . . . ?
C18 N4 C20 C32 131.6(7) . . . . ?
C19 N4 C20 C22 135.7(7) . . . . ?
C18 N4 C20 C22 -48.4(10) . . . . ?
C23 C21 C22 C20 -0.8(11) . . . . ?
C32 C20 C22 C21 -0.8(11) . . . . ?
N4 C20 C22 C21 179.3(6) . . . . ?
C22 C21 C23 C29 2.1(11) . . . . ?
C33 C8 C24 C15 0.9(10) . . . . ?
C12 C8 C24 C15 -175.3(6) . . . . ?
C18 C15 C24 C8 0.8(11) . . . . ?
C3 N46 C25 C30 5.5(10) . . . . ?
Zn1 N46 C25 C30 -170.8(5) . . . . ?
N45 C14 C27 C12 0.5(10) . . . . ?
C11 C14 C27 C12 178.7(6) . . . . ?
C7 C12 C27 C14 -1.7(10) . . . . ?
C8 C12 C27 C14 178.5(6) . . . . ?
C21 C23 C29 C32 -1.9(11) . . . . ?
C5 C6 C30 C25 0.6(10) . . . . ?
N46 C25 C30 C6 -3.2(11) . . . . ?
C22 C20 C32 C29 0.9(11) . . . . ?
N4 C20 C32 C29 -179.1(6) . . . . ?
C23 C29 C32 C20 0.4(11) . . . . ?
C24 C8 C33 C17 -3.0(10) . . . . ?
C12 C8 C33 C17 173.4(6) . . . . ?
C18 C17 C33 C8 3.3(11) . . . . ?
C35 C31 C34 C10 -2.1(11) . . . . ?
C11 C10 C34 C31 0.8(11) . . . . ?
C11 N2 C35 C31 2.0(11) . . . . ?
Zn1 N2 C35 C31 176.9(6) . . . . ?
C34 C31 C35 N2 0.7(12) . . . . ?
C38 C28 C37 C19 0.8(10) . . . . ?
C41 C19 C37 C28 -0.3(9) . . . . ?
N4 C19 C37 C28 -177.9(6) . . . . ?
C41 C36 C38 C28 -0.1(11) . . . . ?
C37 C28 C38 C36 -0.7(11) . . . . ?
C37 C19 C41 C36 -0.5(10) . . . . ?
N4 C19 C41 C36 177.2(6) . . . . ?
C38 C36 C41 C19 0.6(11) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O44 H44 O43 . . 3_766 2.754(9) 0.840 1.925 169.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Zn(DPATpy)(OAc)2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether and methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1436485'

_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_publcif_datablock.id            {b088c260-3a07-4250-840b-a689d3928537}


#==============================================================================

# If more than one structure is reported, sections 5-10 should be completed 
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

#==============================================================================


#Added by publCIF


#==============================================================================
# 5. CHEMICAL DATA
#==============================================================================

_chemical_name_systematic        
;
;

_chemical_formula_moiety         'C37 H30 N4 O4 Zn'

_chemical_formula_structural     'C37 H30 N4 O4 Zn'

_chemical_formula_analytical     'C37 H30 N4 O4 Zn'

_chemical_formula_sum            'C37 H30 N4 O4 Zn'

_chemical_formula_weight         660.04

#------------------------------------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn . . 'International Tables for Crystallography (Vol. IV)'
O O . . 'International Tables for Crystallography (Vol. IV)'
C C . . 'International Tables for Crystallography (Vol. IV)'
N N . . 'International Tables for Crystallography (Vol. IV)'
H H . . 'International Tables for Crystallography (Vol. IV)'


#==============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA
#==============================================================================


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

#------------------------------------------------------------------------------
_cell_length_a                   8.5635(3)
_cell_length_b                   34.049(1)
_cell_length_c                   10.7218(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.222(3)
_cell_angle_gamma                90
_cell_volume                     3055.39(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100
#==============================================================================
# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              3 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.4 # parallel to 
# scattering vector 
# in transmission

#------------------------------------------------------------------------------
# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                capillary # This field should be
# used to give details of the 
# container.


_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'


_pd_spec_shape                   cylinder # options are 'cylinder' 
# 'flat_sheet' or 'irregular'

_pd_char_colour                  orange # use ICDD colour descriptions


#------------------------------------------------------------------------------
# The following three fields describe the preparation of the specimen.   
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?


#------------------------------------------------------------------------------
# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    1.155
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1368.0
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable


#==============================================================================
# 7. EXPERIMENTAL DATA
#==============================================================================

_exptl_special_details           ?



# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

#_pd_instr_location           'BL02B2, SPring-8 (Japan)'

#_pd_calibration_special_details           # description of the method used

#------------------------------------------------------------------------------

_diffrn_ambient_temperature      100
_diffrn_source                   synchrotron
_diffrn_source_target            ?
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_detector                 'imaging plate'
_diffrn_detector_type            'FUJIFILM BAS-MS2040'

_pd_meas_scan_method             fixed # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         ?



#------------------------------------------------------------------------------

_diffrn_radiation_wavelength     0.79683
_diffrn_radiation_monochromator  Si(111)

_pd_meas_2theta_range_min        0.010
_pd_meas_2theta_range_max        79.29
_pd_meas_2theta_range_inc        0.010
_pd_meas_number_of_points        7929


#==============================================================================
# 8. REFINEMENT DATA
#==============================================================================

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      ?


# The next three items are given as text.

_pd_proc_ls_profile_function     split-Pseudo-Voigt
_pd_proc_ls_background_function  'split-Pearson7 and polynomial function'
_pd_proc_ls_pref_orient_corr     none


_pd_proc_ls_prof_R_factor        0.016
_pd_proc_ls_prof_wR_factor       0.022
_refine_ls_R_I_factor            0.048
_pd_proc_ls_prof_wR_expected     0.010
_refine_ls_R_Fsqd_factor         0.048
_refine_ls_R_factor_all          0.040

_refine_special_details          ?


#------------------------------------------------------------------------------

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_parameters     116
_refine_ls_number_restraints     113
_refine_ls_number_constraints    0
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_diff_density_rms         ?

#------------------------------------------------------------------------------
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   ?
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?

#------------------------------------------------------------------------------
_pd_proc_2theta_range_min        2.000
_pd_proc_2theta_range_max        50.000
_pd_proc_2theta_range_inc        0.010
_pd_proc_wavelength              0.79683
_pd_proc_2theta_fixed            0.01-79.29

#------------------------------------------------------------------------------
# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     none

# The following items are used to identify the programs used.

_computing_data_collection       'local software (Nishibori et al., 2001)'
_computing_cell_refinement       'SP (Nishibori et al., 2007)'
_computing_structure_solution    'GAIA (Nishibori et al., 2008a)'
_computing_structure_refinement  'SP (Nishibori et al., 2007)'
_computing_publication_material  'publCIF (Westrip, 2010)'

#==============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C01 C 0.5456(5) 0.36175(7) 0.5240(3) 0.008(6) Uiso 1.00 8 d D T
H02 H 0.250(1) 0.0664(1) 0.661(3) 0.008(6) Uiso 1.00 8 d D T
H03 H -0.173(1) 0.2772(1) 0.525(2) 0.008(6) Uiso 1.00 8 d D T
H04 H 0.0451(8) 0.22963(8) 0.607(2) 0.008(6) Uiso 1.00 8 d D T
H05 H 0.249(1) 0.1382(1) 0.675(3) 0.008(6) Uiso 1.00 8 d D T
C06 C 0.3603(5) 0.0819(1) 0.6990(9) 0.008(6) Uiso 1.00 8 d D T
C07 C -0.0521(4) 0.2877(1) 0.5663(8) 0.008(6) Uiso 1.00 8 d D T
C08 C 0.3615(5) 0.1224(1) 0.7021(9) 0.008(6) Uiso 1.00 8 d D T
C09 C 0.0698(5) 0.26076(8) 0.6134(8) 0.008(6) Uiso 1.00 8 d D T
C10 C 0.5 0.0605(1) 0.75 0.008(6) Uiso 1.00 4 d D T
C11 C -0.0156(5) 0.32786(8) 0.5667(7) 0.008(6) Uiso 1.00 8 d D T
C12 C 0.5 0.1434(1) 0.75 0.008(6) Uiso 1.00 4 d D T
C13 C 0.3607(3) 0.2081(1) 0.7126(8) 0.008(6) Uiso 1.00 8 d D T
C14 C 0.2252(3) 0.27487(7) 0.6620(7) 0.008(6) Uiso 1.00 8 d D T
C15 C 0.5 0.1865(1) 0.75 0.008(6) Uiso 1.00 4 d D T
H16 H 0.248(1) 0.1928(1) 0.690(3) 0.008(6) Uiso 1.00 8 d D T
H17 H -0.103(2) 0.3496(3) 0.525(3) 0.008(6) Uiso 1.00 8 d D T
C18 C 0.3674(3) 0.24888(8) 0.7073(7) 0.008(6) Uiso 1.00 8 d D T
N19 N 0.5 0.26799(8) 0.75 0.008(6) Uiso 1.00 4 d D T
C20 C 0.1388(4) 0.33951(7) 0.6243(7) 0.008(6) Uiso 1.00 8 d D T
N21 N 0.2575(3) 0.31347(6) 0.6649(4) 0.008(6) Uiso 1.00 8 d D T
H22 H 0.169(1) 0.3704(1) 0.645(2) 0.008(6) Uiso 1.00 8 d D T
ZN23 Zn 0.5 0.32998(6) 0.75 0.008(6) Uiso 1.00 4 d D T
C24 C 0.6126(4) -0.0014(1) 0.6922(5) 0.008(6) Uiso 1.00 8 d D T
C25 C 0.6764(6) 0.0165(2) 0.5960(6) 0.008(6) Uiso 1.00 8 d D T
C26 C 0.6723(7) -0.0378(1) 0.7399(7) 0.008(6) Uiso 1.00 8 d D T
C27 C 0.7999(9) -0.0015(2) 0.552(1) 0.008(6) Uiso 1.00 8 d D T
H28 H 0.643(2) 0.0467(3) 0.569(2) 0.008(6) Uiso 1.00 8 d D T
C29 C 0.7831(7) -0.0573(1) 0.6850(9) 0.008(6) Uiso 1.00 8 d D T
H30 H 0.648(2) -0.0480(3) 0.830(1) 0.008(6) Uiso 1.00 8 d D T
C31 C 0.8538(9) -0.0385(2) 0.5956(9) 0.008(6) Uiso 1.00 8 d D T
H32 H 0.842(3) 0.0118(6) 0.472(3) 0.008(6) Uiso 1.00 8 d D T
H33 H 0.827(2) -0.0860(3) 0.722(2) 0.008(6) Uiso 1.00 8 d D T
H34 H 0.962(2) -0.0505(6) 0.572(3) 0.008(6) Uiso 1.00 8 d D T
N35 N 0.5 0.0195(1) 0.75 0.008(6) Uiso 1.00 4 d D T
O36 O 0.5344(4) 0.37591(7) 0.6437(2) 0.008(6) Uiso 1.00 8 d D T
C37 C 0.601(1) 0.3922(1) 0.4379(5) 0.008(6) Uiso 1.00 8 d D T
H38 H 0.608(9) 0.3786(4) 0.346(5) 0.008(6) Uiso 1.00 8 d D T
H39 H 0.717(6) 0.404(2) 0.483(3) 0.008(6) Uiso 1.00 8 d D T
H40 H 0.512(5) 0.416(2) 0.416(7) 0.008(6) Uiso 1.00 8 d D T
O41 O 0.5277(7) 0.32387(7) 0.4880(3) 0.008(6) Uiso 1.00 8 d D T


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn23 O36 1.993(3) . . yes
Zn23 N19 2.111(3) . . yes
Zn23 N21 2.158(3) . . yes
Zn23 O36 1.993(3) . 2_656 yes
Zn23 N21 2.158(3) . 2_656 yes
O36 C01 1.393(4) . . yes
O41 C01 1.346(3) . . yes
N19 C18 1.305(4) . . yes
N19 C18 1.305(4) . 2_656 yes
N21 C14 1.342(3) . . yes
N21 C20 1.350(5) . . yes
N35 C10 1.396(5) . . yes
N35 C24 1.440(4) . . yes
N35 C24 1.440(4) . 2_656 yes
C01 C37 1.529(6) . . no
C06 C08 1.379(5) . . no
C06 C10 1.409(6) . . no
C07 C09 1.401(6) . . no
C07 C11 1.403(4) . . no
C08 C12 1.387(6) . . no
C09 C14 1.407(6) . . no
C11 C20 1.393(7) . . no
C12 C15 1.468(5) . . no
C13 C15 1.386(4) . . no
C13 C18 1.391(4) . . no
C14 C18 1.501(5) . . no
C24 C25 1.404(8) . . no
C24 C26 1.396(6) . . no
C25 C27 1.389(10) . . no
C26 C29 1.387(9) . . no
C27 C31 1.388(10) . . no
C29 C31 1.393(11) . . no
C06 H02 1.083(15) . . no
C07 H03 1.096(13) . . no
C08 H05 1.088(13) . . no
C09 H04 1.080(4) . . no
C11 H17 1.080(19) . . no
C13 H16 1.078(12) . . no
C20 H22 1.095(6) . . no
C25 H28 1.090(13) . . no
C26 H30 1.087(13) . . no
C27 H32 1.10(3) . . no
C29 H33 1.091(14) . . no
C31 H34 1.09(2) . . no
C37 H38 1.10(5) . . no
C37 H39 1.09(5) . . no
C37 H40 1.10(6) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O36 Zn23 N19 141.68(8) . . . yes
O36 Zn23 N21 102.01(13) . . . yes
O36 Zn23 O36 76.65(12) . . 2_656 yes
O36 Zn23 N21 101.57(13) . . 2_656 yes
N19 Zn23 N21 74.90(8) . . . yes
O36 Zn23 N19 141.68(8) 2_656 . . yes
N19 Zn23 N21 74.90(8) . . 2_656 yes
O36 Zn23 N21 101.57(13) 2_656 . . yes
N21 Zn23 N21 149.81(13) . . 2_656 yes
O36 Zn23 N21 102.01(13) 2_656 . 2_656 yes
Zn23 O36 C01 107.61(18) . . . yes
Zn23 N19 C18 119.92(17) . . . yes
Zn23 N19 C18 119.92(17) . . 2_656 yes
C18 N19 C18 120.2(3) . . 2_656 yes
Zn23 N21 C14 116.1(3) . . . yes
Zn23 N21 C20 123.8(2) . . . yes
C14 N21 C20 119.9(3) . . . yes
C10 N35 C24 119.62(18) . . . yes
C10 N35 C24 119.62(18) . . 2_656 yes
C24 N35 C24 120.8(3) . . 2_656 yes
O36 C01 O41 124.8(3) . . . yes
O36 C01 C37 114.3(3) . . . yes
O41 C01 C37 120.5(3) . . . yes
C08 C06 C10 120.4(5) . . . no
C09 C07 C11 119.3(4) . . . no
C06 C08 C12 121.7(5) . . . no
C07 C09 C14 119.0(3) . . . no
N35 C10 C06 121.2(2) . . . yes
N35 C10 C06 121.2(2) . . 2_656 yes
C06 C10 C06 117.7(3) . . 2_656 no
C07 C11 C20 118.0(4) . . . no
C08 C12 C15 121.0(2) . . . no
C08 C12 C08 117.9(3) . . 2_656 no
C08 C12 C15 121.0(2) 2_656 . . no
C15 C13 C18 120.1(3) . . . no
N21 C14 C09 121.1(3) . . . yes
N21 C14 C18 114.9(3) . . . yes
C09 C14 C18 123.9(2) . . . no
C12 C15 C13 122.04(19) . . . no
C12 C15 C13 122.04(19) . . 2_656 no
C13 C15 C13 115.9(3) . . 2_656 no
N19 C18 C13 121.6(4) . . . yes
N19 C18 C14 113.9(2) . . . yes
C13 C18 C14 124.3(3) . . . no
N21 C20 C11 122.4(3) . . . yes
N35 C24 C25 120.1(4) . . . yes
N35 C24 C26 120.5(4) . . . yes
C25 C24 C26 119.0(5) . . . no
C24 C25 C27 120.1(6) . . . no
C24 C26 C29 120.0(6) . . . no
C25 C27 C31 120.6(8) . . . no
C26 C29 C31 120.5(5) . . . no
C27 C31 C29 119.1(7) . . . no
C08 C06 H02 119.8(6) . . . no
C10 C06 H02 119.7(6) . . . no
C09 C07 H03 120.0(4) . . . no
C11 C07 H03 120.7(5) . . . no
C06 C08 H05 119.1(6) . . . no
C12 C08 H05 118.9(6) . . . no
C07 C09 H04 119.9(8) . . . no
C14 C09 H04 121.1(7) . . . no
C07 C11 H17 122.2(10) . . . no
C20 C11 H17 119.9(9) . . . no
C15 C13 H16 118.9(6) . . . no
C18 C13 H16 121.0(5) . . . no
N21 C20 H22 115.9(8) . . . no
C11 C20 H22 121.7(7) . . . no
C24 C25 H28 118.9(11) . . . no
C27 C25 H28 120.1(11) . . . no
C24 C26 H30 119.0(8) . . . no
C29 C26 H30 120.1(9) . . . no
C25 C27 H32 118.9(14) . . . no
C31 C27 H32 119.8(14) . . . no
C26 C29 H33 119.2(12) . . . no
C31 C29 H33 119.7(12) . . . no
C27 C31 H34 120.0(15) . . . no
C29 C31 H34 120.1(15) . . . no
C01 C37 H38 109.7(18) . . . no
C01 C37 H39 111(2) . . . no
C01 C37 H40 110(3) . . . no
H38 C37 H39 110(4) . . . no
H38 C37 H40 107(5) . . . no
H39 C37 H40 110(5) . . . no

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
N19 Zn23 O36 C01 9.2(3) . . . . no
N21 Zn23 O36 C01 -71.6(3) . . . . no
O36 Zn23 O36 C01 -170.8(3) 2_656 . . . no
N21 Zn23 O36 C01 89.4(3) 2_656 . . . no
O36 Zn23 N19 C18 -92.4(4) . . . . no
N21 Zn23 N19 C18 -2.0(4) . . . . no
O36 Zn23 N19 C18 87.6(4) 2_656 . . . no
N21 Zn23 N19 C18 178.0(4) 2_656 . . . no
O36 Zn23 N19 C18 87.6(4) . . . 2_656 no
N21 Zn23 N19 C18 178.0(4) . . . 2_656 no
O36 Zn23 N21 C14 144.9(4) . . . . no
N19 Zn23 N21 C14 4.2(4) . . . . no
O36 Zn23 N21 C14 -136.5(4) 2_656 . . . no
N21 Zn23 N21 C14 4.2(6) 2_656 . . . no
O36 Zn23 N21 C20 -39.9(5) . . . . no
N19 Zn23 N21 C20 179.4(5) . . . . no
O36 Zn23 N21 C20 38.7(5) 2_656 . . . no
N21 Zn23 N21 C20 179.4(4) 2_656 . . . no
Zn23 O36 C01 O41 3.0(5) . . . . no
Zn23 O36 C01 C37 -169.9(4) . . . . no
C18 N19 C18 C14 179.8(5) 2_656 . . . no
Zn23 N19 C18 C14 -0.2(7) . . . . no
Zn23 N19 C18 C13 -176.2(5) . . . . no
C18 N19 C18 C13 3.8(9) 2_656 . . . no
C14 N21 C20 C11 -6.7(9) . . . . no
Zn23 N21 C14 C09 177.5(5) . . . . no
C20 N21 C14 C18 178.9(6) . . . . no
C20 N21 C14 C09 2.0(9) . . . . no
Zn23 N21 C20 C11 178.3(5) . . . . no
Zn23 N21 C14 C18 -5.6(7) . . . . no
C10 N35 C24 C25 -24.9(5) . . . . no
C24 N35 C24 C25 155.1(4) 2_656 . . . no
C24 N35 C10 C06 124.8(5) . . . . no
C24 N35 C10 C06 -55.3(5) 2_656 . . . no
C24 N35 C10 C06 -55.3(5) . . . 2_656 no
C24 N35 C24 C26 -31.7(6) 2_656 . . . no
C10 N35 C24 C26 148.3(4) . . . . no
C10 C06 C08 C12 2.7(12) . . . . no
C08 C06 C10 C06 -1.3(10) . . . 2_656 no
C08 C06 C10 N35 178.7(6) . . . . no
C09 C07 C11 C20 -5.4(11) . . . . no
C11 C07 C09 C14 1.1(11) . . . . no
C06 C08 C12 C08 -1.4(10) . . . 2_656 no
C06 C08 C12 C15 178.6(6) . . . . no
C07 C09 C14 N21 0.6(11) . . . . no
C07 C09 C14 C18 -176.0(7) . . . . no
C07 C11 C20 N21 8.3(10) . . . . no
C08 C12 C15 C13 -174.5(6) . . . 2_656 no
C08 C12 C15 C13 -174.5(6) 2_656 . . . no
C08 C12 C15 C13 5.5(6) . . . . no
C18 C13 C15 C12 -176.4(5) . . . . no
C18 C13 C15 C13 3.6(9) . . . 2_656 no
C15 C13 C18 N19 -7.6(10) . . . . no
C15 C13 C18 C14 176.8(6) . . . . no
N21 C14 C18 N19 3.9(8) . . . . no
N21 C14 C18 C13 179.8(7) . . . . no
C09 C14 C18 N19 -179.3(6) . . . . no
C09 C14 C18 C13 -3.4(11) . . . . no
N35 C24 C25 C27 171.6(6) . . . . no
C26 C24 C25 C27 -1.7(9) . . . . no
N35 C24 C26 C29 -178.7(5) . . . . no
C25 C24 C26 C29 -5.5(8) . . . . no
C24 C25 C27 C31 4.7(12) . . . . no
C24 C26 C29 C31 9.8(11) . . . . no
C25 C27 C31 C29 -0.5(13) . . . . no
C26 C29 C31 C27 -6.8(12) . . . . no


####################################################################### 
# 
# 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_tsukamoto_d
_database_code_depnum_ccdc_archive 'CCDC 1463881'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H56 N8 O10 S2 Zn2'
_chemical_formula_moiety         'C68 H56 N8 O10 S2 Zn2'
_chemical_formula_weight         1340.12
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.840(5)
_cell_length_b                   15.678(4)
_cell_length_c                   20.073(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.206(4)
_cell_angle_gamma                90.0000
_cell_volume                     5882(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7895
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768.00
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            35289
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_full        26.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12124
_reflns_number_gt                5360
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1517
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12124
_refine_ls_number_parameters     815
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.06639(6) 0.26979(5) 0.42027(5) 0.0204(3) Uani 1 1 d . . .
Zn2 Zn 0.08257(6) 0.16421(5) 0.30716(5) 0.0230(3) Uani 1 1 d . . .
S1 S 0.09626(13) 0.22758(12) 0.45548(10) 0.0222(5) Uani 1 1 d . . .
S2 S -0.08781(13) 0.17961(12) 0.27958(10) 0.0220(5) Uani 1 1 d . . .
O1 O 0.1395(3) 0.1563(3) 0.4840(3) 0.0282(15) Uani 1 1 d . . .
O2 O -0.0131(3) 0.1995(3) 0.2659(3) 0.0252(15) Uani 1 1 d . . .
O3 O 0.0187(3) 0.2029(3) 0.4533(3) 0.0273(15) Uani 1 1 d . . .
O4 O -0.1339(3) 0.1873(3) 0.2161(3) 0.0289(15) Uani 1 1 d . . .
O5 O 0.1093(3) 0.2395(3) 0.3839(3) 0.0255(14) Uani 1 1 d . . .
O29 O -0.2685(5) 0.2517(7) 0.1949(4) 0.092(3) Uani 1 1 d . . .
H29 H -0.2256 0.2413 0.2094 0.110 Uiso 1 1 calc R . .
O81 O -0.0906(4) 0.0951(3) 0.3099(3) 0.0317(16) Uani 1 1 d . . .
O82 O -0.1087(3) 0.2468(3) 0.3265(2) 0.0256(15) Uani 1 1 d . . .
O83 O 0.1105(4) 0.3071(3) 0.4917(3) 0.0295(16) Uani 1 1 d . . .
O84 O 0.2816(4) 0.2116(5) 0.5221(4) 0.056(2) Uani 1 1 d . . .
H84 H 0.2386 0.1988 0.5102 0.068 Uiso 1 1 calc R . .
N3 N 0.0708(4) 0.0353(4) 0.3438(3) 0.0174(15) Uani 1 1 d . . .
N4 N -0.0323(4) 0.3954(4) 0.3957(3) 0.0220(17) Uani 1 1 d . . .
N15 N -0.3535(4) 0.6953(4) 0.6900(3) 0.0284(19) Uani 1 1 d . . .
N78 N 0.4058(4) -0.2074(4) 0.0282(3) 0.0256(18) Uani 1 1 d . . .
N79 N -0.1354(4) 0.1866(3) 0.4694(3) 0.0164(15) Uani 1 1 d . . .
N80 N -0.1151(4) 0.3505(4) 0.4816(3) 0.0189(16) Uani 1 1 d . . .
N86 N 0.1332(4) 0.0906(3) 0.2432(3) 0.0165(16) Uani 1 1 d . . .
N87 N 0.1384(4) 0.2566(4) 0.2465(3) 0.0280(19) Uani 1 1 d . . .
C3 C 0.0166(5) -0.0745(5) 0.4046(4) 0.023(2) Uani 1 1 d . . .
H3 H -0.0093 -0.0899 0.4404 0.028 Uiso 1 1 calc R . .
C4 C -0.2120(5) 0.1774(4) 0.5554(4) 0.024(2) Uani 1 1 d . . .
H4 H -0.2364 0.2054 0.5879 0.029 Uiso 1 1 calc R . .
C6 C 0.1373(5) 0.0058(5) 0.2518(4) 0.0195(19) Uani 1 1 d . . .
C7 C 0.2174(5) -0.0080(4) 0.1679(4) 0.0193(19) Uani 1 1 d . . .
C8 C 0.2105(5) 0.0797(5) 0.1587(4) 0.021(2) Uani 1 1 d . . .
H8 H 0.2348 0.1069 0.1258 0.025 Uiso 1 1 calc R . .
C9 C -0.1983(5) 0.3700(5) 0.5611(4) 0.024(2) Uani 1 1 d . . .
H9 H -0.2281 0.3457 0.5909 0.029 Uiso 1 1 calc R . .
C10 C 0.1627(5) 0.2217(5) 0.1931(4) 0.0205(19) Uani 1 1 d . . .
C11 C -0.2364(4) 0.5179(5) 0.5911(4) 0.0183(18) Uani 1 1 d . . .
C12 C 0.1792(5) -0.0450(4) 0.2170(4) 0.019(2) Uani 1 1 d . . .
H12 H 0.1825 -0.1045 0.2258 0.023 Uiso 1 1 calc R . .
C13 C -0.1448(5) 0.4911(4) 0.5126(4) 0.020(2) Uani 1 1 d . . .
H13 H -0.1388 0.5509 0.5083 0.024 Uiso 1 1 calc R . .
C14 C -0.3172(5) 0.6342(5) 0.6562(4) 0.025(2) Uani 1 1 d . . .
C16 C 0.0394(5) -0.1350(5) 0.3627(4) 0.028(2) Uani 1 1 d . . .
H16 H 0.0270 -0.1932 0.3677 0.033 Uiso 1 1 calc R . .
C17 C -0.1693(5) 0.2238(4) 0.5170(4) 0.0173(18) Uani 1 1 d . . .
C18 C -0.2189(5) 0.0902(5) 0.5463(4) 0.026(2) Uani 1 1 d . . .
H18 H -0.2478 0.0576 0.5723 0.031 Uiso 1 1 calc R . .
C19 C -0.1831(5) 0.0517(5) 0.4990(4) 0.025(2) Uani 1 1 d . . .
H19 H -0.1859 -0.0083 0.4925 0.030 Uiso 1 1 calc R . .
C20 C 0.3217(6) 0.1407(6) 0.5258(5) 0.055(3) Uani 1 1 d . . .
H20A H 0.3711 0.1555 0.5202 0.066 Uiso 1 1 calc R . .
H20B H 0.3027 0.1010 0.4903 0.066 Uiso 1 1 calc R . .
H20C H 0.3206 0.1137 0.5697 0.066 Uiso 1 1 calc R . .
C21 C -0.1598(4) 0.3183(4) 0.5226(4) 0.0168(18) Uani 1 1 d . . .
C22 C 0.3050(5) -0.1955(4) 0.0930(4) 0.022(2) Uani 1 1 d . . .
H22 H 0.2986 -0.2556 0.0905 0.026 Uiso 1 1 calc R . .
C23 C -0.3438(5) 0.7841(5) 0.6821(4) 0.0184(19) Uani 1 1 d . . .
C24 C 0.0295(5) 0.4962(5) 0.3329(4) 0.024(2) Uani 1 1 d . . .
H24 H 0.0588 0.5066 0.2986 0.028 Uiso 1 1 calc R . .
C25 C -0.1068(5) 0.4357(4) 0.4774(4) 0.0174(19) Uani 1 1 d . . .
C26 C 0.3595(5) -0.1595(5) 0.0624(4) 0.0200(19) Uani 1 1 d . . .
C27 C -0.1925(5) 0.4590(5) 0.5552(4) 0.0173(19) Uani 1 1 d . . .
C28 C -0.2562(5) 0.4992(5) 0.6533(4) 0.023(2) Uani 1 1 d . . .
H28 H -0.2422 0.4465 0.6743 0.028 Uiso 1 1 calc R . .
C30 C 0.0330(5) 0.0110(5) 0.3926(4) 0.026(2) Uani 1 1 d . . .
H30 H 0.0164 0.0536 0.4205 0.031 Uiso 1 1 calc R . .
C31 C 0.3655(5) -0.0702(5) 0.0665(4) 0.022(2) Uani 1 1 d . . .
H31 H 0.4021 -0.0422 0.0463 0.026 Uiso 1 1 calc R . .
C32 C 0.0050(5) 0.5619(5) 0.3690(4) 0.024(2) Uani 1 1 d . . .
H32 H 0.0180 0.6190 0.3606 0.029 Uiso 1 1 calc R . .
C33 C -0.3014(5) 0.6497(5) 0.5910(4) 0.025(2) Uani 1 1 d . . .
H33 H -0.3193 0.6996 0.5678 0.030 Uiso 1 1 calc R . .
C34 C 0.3194(5) -0.0231(5) 0.0991(4) 0.026(2) Uani 1 1 d . . .
H34 H 0.3244 0.0372 0.1000 0.031 Uiso 1 1 calc R . .
C35 C 0.5193(5) -0.1880(5) -0.0157(4) 0.031(2) Uani 1 1 d . . .
H35 H 0.5416 -0.2222 0.0201 0.037 Uiso 1 1 calc R . .
C36 C 0.0943(5) -0.0259(5) 0.3041(4) 0.021(2) Uani 1 1 d . . .
C37 C -0.5290(5) 0.6111(5) 0.7268(4) 0.034(2) Uani 1 1 d . . .
H37 H -0.5704 0.5848 0.7036 0.040 Uiso 1 1 calc R . .
C38 C -0.2603(5) 0.5935(5) 0.5602(4) 0.025(2) Uani 1 1 d . . .
H38 H -0.2480 0.6066 0.5169 0.030 Uiso 1 1 calc R . .
C39 C -0.0562(4) 0.4600(5) 0.4305(4) 0.0163(18) Uani 1 1 d . . .
C40 C -0.3952(5) 0.8417(5) 0.6980(5) 0.035(3) Uani 1 1 d . . .
H40 H -0.4383 0.8207 0.7118 0.042 Uiso 1 1 calc R . .
C41 C -0.3250(5) 0.9597(5) 0.6705(4) 0.031(2) Uani 1 1 d . . .
H41 H -0.3187 1.0195 0.6664 0.037 Uiso 1 1 calc R . .
C42 C 0.5595(5) -0.1575(5) -0.0632(4) 0.033(2) Uani 1 1 d . . .
H42 H 0.6093 -0.1691 -0.0596 0.040 Uiso 1 1 calc R . .
C43 C 0.4473(5) -0.1700(5) -0.0192(4) 0.028(2) Uani 1 1 d . . .
C44 C 0.1830(5) 0.2704(5) 0.1422(4) 0.032(3) Uani 1 1 d . . .
H44 H 0.2008 0.2445 0.1049 0.039 Uiso 1 1 calc R . .
C45 C -0.5268(6) 0.6302(5) 0.7939(5) 0.039(3) Uani 1 1 d . . .
H45 H -0.5671 0.6191 0.8168 0.047 Uiso 1 1 calc R . .
C46 C -0.3852(5) 0.9281(5) 0.6940(5) 0.033(2) Uani 1 1 d . . .
H46 H -0.4199 0.9661 0.7076 0.040 Uiso 1 1 calc R . .
C47 C 0.2652(5) -0.0600(5) 0.1311(4) 0.021(2) Uani 1 1 d . . .
C48 C -0.4716(5) 0.6298(5) 0.6927(4) 0.027(2) Uani 1 1 d . . .
H48 H -0.4736 0.6156 0.6465 0.033 Uiso 1 1 calc R . .
C49 C 0.1551(5) 0.3958(5) 0.2000(4) 0.027(2) Uani 1 1 d . . .
H49 H 0.1518 0.4561 0.2035 0.032 Uiso 1 1 calc R . .
C50 C -0.4117(5) 0.6689(5) 0.7253(4) 0.021(2) Uani 1 1 d . . .
C51 C 0.0811(5) -0.1109(5) 0.3123(4) 0.026(2) Uani 1 1 d . . .
H51 H 0.0995 -0.1526 0.2847 0.031 Uiso 1 1 calc R . .
C52 C -0.2742(5) 0.9046(5) 0.6533(4) 0.024(2) Uani 1 1 d . . .
H52 H -0.2330 0.9268 0.6364 0.029 Uiso 1 1 calc R . .
C53 C 0.4249(5) -0.3290(5) 0.1052(4) 0.035(2) Uani 1 1 d . . .
H53 H 0.4270 -0.2908 0.1422 0.042 Uiso 1 1 calc R . .
C54 C 0.2599(5) -0.1485(5) 0.1268(4) 0.0209(19) Uani 1 1 d . . .
H54 H 0.2242 -0.1769 0.1480 0.025 Uiso 1 1 calc R . .
C55 C 0.5267(6) -0.1095(5) -0.1163(5) 0.038(3) Uani 1 1 d . . .
H55 H 0.5534 -0.0902 -0.1505 0.045 Uiso 1 1 calc R . .
C56 C 0.4136(5) -0.1227(5) -0.0719(4) 0.028(2) Uani 1 1 d . . .
H56 H 0.3636 -0.1124 -0.0759 0.033 Uiso 1 1 calc R . .
C57 C 0.4138(5) -0.2968(5) 0.0417(5) 0.030(2) Uani 1 1 d . . .
C58 C -0.2965(5) 0.5568(5) 0.6855(4) 0.027(2) Uani 1 1 d . . .
H58 H -0.3100 0.5428 0.7282 0.033 Uiso 1 1 calc R . .
C59 C 0.0098(5) 0.4141(5) 0.3485(4) 0.030(2) Uani 1 1 d . . .
H59 H 0.0272 0.3682 0.3242 0.037 Uiso 1 1 calc R . .
C60 C 0.1372(5) 0.3408(5) 0.2510(5) 0.034(3) Uani 1 1 d . . .
H60 H 0.1235 0.3656 0.2907 0.041 Uiso 1 1 calc R . .
C61 C 0.4296(6) -0.4695(6) 0.0625(6) 0.053(3) Uani 1 1 d . . .
H61 H 0.4353 -0.5292 0.0693 0.064 Uiso 1 1 calc R . .
C62 C -0.4653(6) 0.6660(5) 0.8280(5) 0.042(3) Uani 1 1 d . . .
H62 H -0.4631 0.6775 0.8747 0.050 Uiso 1 1 calc R . .
C63 C 0.4103(5) -0.3529(5) -0.0123(5) 0.034(3) Uani 1 1 d . . .
H63 H 0.4025 -0.3318 -0.0569 0.041 Uiso 1 1 calc R . .
C64 C -0.3126(8) 0.2116(8) 0.2350(6) 0.086(5) Uani 1 1 d . . .
H64A H -0.2867 0.1643 0.2589 0.104 Uiso 1 1 calc R . .
H64B H -0.3549 0.1895 0.2070 0.104 Uiso 1 1 calc R . .
H64C H -0.3274 0.2525 0.2675 0.104 Uiso 1 1 calc R . .
C65 C 0.4332(6) -0.4160(6) 0.1178(6) 0.050(3) Uani 1 1 d . . .
H65 H 0.4409 -0.4377 0.1623 0.060 Uiso 1 1 calc R . .
C66 C -0.1423(5) 0.1025(5) 0.4601(4) 0.028(2) Uani 1 1 d . . .
H66 H -0.1189 0.0761 0.4262 0.034 Uiso 1 1 calc R . .
C67 C 0.4182(6) -0.4388(6) -0.0010(6) 0.052(3) Uani 1 1 d . . .
H67 H 0.4156 -0.4770 -0.0379 0.063 Uiso 1 1 calc R . .
C68 C -0.2814(5) 0.8167(5) 0.6597(4) 0.029(2) Uani 1 1 d . . .
H68 H -0.2447 0.7793 0.6492 0.035 Uiso 1 1 calc R . .
C69 C 0.1771(6) 0.3576(5) 0.1462(4) 0.038(3) Uani 1 1 d . . .
H69 H 0.1889 0.3917 0.1100 0.046 Uiso 1 1 calc R . .
C70 C 0.4550(6) -0.0902(5) -0.1190(5) 0.037(3) Uani 1 1 d . . .
H70 H 0.4333 -0.0540 -0.1537 0.044 Uiso 1 1 calc R . .
C71 C -0.4070(6) 0.6851(5) 0.7949(4) 0.035(2) Uani 1 1 d . . .
H71 H -0.3647 0.7086 0.8186 0.042 Uiso 1 1 calc R . .
C72 C -0.0395(5) 0.5443(5) 0.4187(4) 0.0197(19) Uani 1 1 d . . .
H72 H -0.0577 0.5892 0.4435 0.024 Uiso 1 1 calc R . .
C85 C 0.1691(5) 0.1279(5) 0.1966(4) 0.0206(19) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O3 1.959(6) . ?
Zn1 O82 1.983(6) . ?
Zn1 N80 2.059(6) . ?
Zn1 N4 2.148(6) . ?
Zn1 N79 2.165(6) . ?
Zn2 O5 1.956(5) . ?
Zn2 O2 1.966(6) . ?
Zn2 N86 2.050(6) . ?
Zn2 N3 2.172(6) . ?
Zn2 N87 2.239(6) . ?
S1 O83 1.452(5) . ?
S1 O1 1.456(6) . ?
S1 O5 1.500(5) . ?
S1 O3 1.508(6) . ?
S2 O4 1.455(6) . ?
S2 O81 1.462(5) . ?
S2 O82 1.498(5) . ?
S2 O2 1.501(6) . ?
O29 C64 1.378(12) . ?
O29 H29 0.8400 . ?
O84 C20 1.342(11) . ?
O84 H84 0.8400 . ?
N3 C30 1.337(9) . ?
N3 C36 1.357(9) . ?
N4 C39 1.340(9) . ?
N4 C59 1.343(9) . ?
N15 C14 1.401(9) . ?
N15 C23 1.414(9) . ?
N15 C50 1.439(10) . ?
N78 C26 1.396(9) . ?
N78 C43 1.431(10) . ?
N78 C57 1.433(9) . ?
N79 C66 1.335(8) . ?
N79 C17 1.347(8) . ?
N80 C21 1.347(9) . ?
N80 C25 1.349(8) . ?
N86 C6 1.341(9) . ?
N86 C85 1.353(9) . ?
N87 C60 1.323(9) . ?
N87 C10 1.336(9) . ?
C3 C16 1.372(10) . ?
C3 C30 1.402(10) . ?
C3 H3 0.9500 . ?
C4 C18 1.384(9) . ?
C4 C17 1.388(10) . ?
C4 H4 0.9500 . ?
C6 C12 1.373(10) . ?
C6 C36 1.489(10) . ?
C7 C8 1.392(9) . ?
C7 C12 1.416(10) . ?
C7 C47 1.479(10) . ?
C8 C85 1.381(10) . ?
C8 H8 0.9500 . ?
C9 C21 1.387(10) . ?
C9 C27 1.406(10) . ?
C9 H9 0.9500 . ?
C10 C44 1.367(10) . ?
C10 C85 1.477(10) . ?
C11 C28 1.379(10) . ?
C11 C38 1.386(10) . ?
C11 C27 1.485(10) . ?
C12 H12 0.9500 . ?
C13 C25 1.375(10) . ?
C13 C27 1.409(10) . ?
C13 H13 0.9500 . ?
C14 C58 1.384(11) . ?
C14 C33 1.400(10) . ?
C16 C51 1.408(10) . ?
C16 H16 0.9500 . ?
C17 C21 1.494(9) . ?
C18 C19 1.370(10) . ?
C18 H18 0.9500 . ?
C19 C66 1.410(10) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C54 1.368(10) . ?
C22 C26 1.380(10) . ?
C22 H22 0.9500 . ?
C23 C40 1.389(11) . ?
C23 C68 1.408(11) . ?
C24 C32 1.372(10) . ?
C24 C59 1.386(10) . ?
C24 H24 0.9500 . ?
C25 C39 1.473(10) . ?
C26 C31 1.405(10) . ?
C28 C58 1.390(10) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C31 C34 1.369(10) . ?
C31 H31 0.9500 . ?
C32 C72 1.408(10) . ?
C32 H32 0.9500 . ?
C33 C38 1.370(10) . ?
C33 H33 0.9500 . ?
C34 C47 1.398(10) . ?
C34 H34 0.9500 . ?
C35 C42 1.375(11) . ?
C35 C43 1.378(13) . ?
C35 H35 0.9500 . ?
C36 C51 1.369(10) . ?
C37 C45 1.376(11) . ?
C37 C48 1.380(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C72 1.386(10) . ?
C40 C46 1.371(10) . ?
C40 H40 0.9500 . ?
C41 C52 1.365(11) . ?
C41 C46 1.374(12) . ?
C41 H41 0.9500 . ?
C42 C55 1.385(12) . ?
C42 H42 0.9500 . ?
C43 C56 1.380(12) . ?
C44 C69 1.374(10) . ?
C44 H44 0.9500 . ?
C45 C62 1.388(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C54 1.392(10) . ?
C48 C50 1.375(12) . ?
C48 H48 0.9500 . ?
C49 C69 1.346(10) . ?
C49 C60 1.411(10) . ?
C49 H49 0.9500 . ?
C50 C71 1.413(11) . ?
C51 H51 0.9500 . ?
C52 C68 1.393(10) . ?
C52 H52 0.9500 . ?
C53 C57 1.362(11) . ?
C53 C65 1.392(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C70 1.380(13) . ?
C55 H55 0.9500 . ?
C56 C70 1.396(11) . ?
C56 H56 0.9500 . ?
C57 C63 1.391(11) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C67 1.353(14) . ?
C61 C65 1.387(13) . ?
C61 H61 0.9500 . ?
C62 C71 1.385(12) . ?
C62 H62 0.9500 . ?
C63 C67 1.370(12) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 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
O3 Zn1 O82 116.0(2) . . ?
O3 Zn1 N80 122.3(3) . . ?
O82 Zn1 N80 121.5(3) . . ?
O3 Zn1 N4 108.2(3) . . ?
O82 Zn1 N4 92.6(2) . . ?
N80 Zn1 N4 75.1(2) . . ?
O3 Zn1 N79 92.1(2) . . ?
O82 Zn1 N79 97.5(2) . . ?
N80 Zn1 N79 76.1(2) . . ?
N4 Zn1 N79 150.6(2) . . ?
O5 Zn2 O2 107.1(2) . . ?
O5 Zn2 N86 137.7(3) . . ?
O2 Zn2 N86 111.6(2) . . ?
O5 Zn2 N3 108.8(2) . . ?
O2 Zn2 N3 106.1(2) . . ?
N86 Zn2 N3 76.3(2) . . ?
O5 Zn2 N87 86.9(2) . . ?
O2 Zn2 N87 93.3(3) . . ?
N86 Zn2 N87 74.7(2) . . ?
N3 Zn2 N87 149.5(2) . . ?
O83 S1 O1 113.8(4) . . ?
O83 S1 O5 109.3(3) . . ?
O1 S1 O5 108.8(3) . . ?
O83 S1 O3 110.6(3) . . ?
O1 S1 O3 107.9(3) . . ?
O5 S1 O3 106.1(4) . . ?
O4 S2 O81 113.0(3) . . ?
O4 S2 O82 108.6(3) . . ?
O81 S2 O82 110.5(3) . . ?
O4 S2 O2 107.0(3) . . ?
O81 S2 O2 110.4(4) . . ?
O82 S2 O2 107.2(3) . . ?
S2 O2 Zn2 134.1(3) . . ?
S1 O3 Zn1 128.5(3) . . ?
S1 O5 Zn2 128.5(3) . . ?
C64 O29 H29 109.5 . . ?
S2 O82 Zn1 128.2(4) . . ?
C20 O84 H84 109.5 . . ?
C30 N3 C36 118.2(6) . . ?
C30 N3 Zn2 126.9(5) . . ?
C36 N3 Zn2 113.9(5) . . ?
C39 N4 C59 118.0(7) . . ?
C39 N4 Zn1 116.3(5) . . ?
C59 N4 Zn1 125.7(5) . . ?
C14 N15 C23 122.8(7) . . ?
C14 N15 C50 119.3(6) . . ?
C23 N15 C50 117.1(6) . . ?
C26 N78 C43 122.3(6) . . ?
C26 N78 C57 119.4(6) . . ?
C43 N78 C57 118.2(6) . . ?
C66 N79 C17 118.8(6) . . ?
C66 N79 Zn1 125.7(5) . . ?
C17 N79 Zn1 115.3(5) . . ?
C21 N80 C25 119.6(6) . . ?
C21 N80 Zn1 119.6(5) . . ?
C25 N80 Zn1 120.6(5) . . ?
C6 N86 C85 119.5(6) . . ?
C6 N86 Zn2 120.0(5) . . ?
C85 N86 Zn2 120.1(5) . . ?
C60 N87 C10 118.4(7) . . ?
C60 N87 Zn2 126.5(5) . . ?
C10 N87 Zn2 113.7(5) . . ?
C16 C3 C30 117.6(7) . . ?
C16 C3 H3 121.2 . . ?
C30 C3 H3 121.2 . . ?
C18 C4 C17 119.7(7) . . ?
C18 C4 H4 120.2 . . ?
C17 C4 H4 120.2 . . ?
N86 C6 C12 122.4(7) . . ?
N86 C6 C36 113.3(6) . . ?
C12 C6 C36 124.2(7) . . ?
C8 C7 C12 116.8(7) . . ?
C8 C7 C47 122.0(7) . . ?
C12 C7 C47 121.1(6) . . ?
C85 C8 C7 121.1(7) . . ?
C85 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C21 C9 C27 118.7(7) . . ?
C21 C9 H9 120.6 . . ?
C27 C9 H9 120.6 . . ?
N87 C10 C44 121.7(7) . . ?
N87 C10 C85 113.8(6) . . ?
C44 C10 C85 124.4(7) . . ?
C28 C11 C38 118.5(7) . . ?
C28 C11 C27 122.5(7) . . ?
C38 C11 C27 119.0(7) . . ?
C6 C12 C7 119.4(6) . . ?
C6 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C25 C13 C27 119.9(7) . . ?
C25 C13 H13 120.0 . . ?
C27 C13 H13 120.0 . . ?
C58 C14 C33 117.9(7) . . ?
C58 C14 N15 121.5(7) . . ?
C33 C14 N15 120.6(7) . . ?
C3 C16 C51 120.0(7) . . ?
C3 C16 H16 120.0 . . ?
C51 C16 H16 120.0 . . ?
N79 C17 C4 121.7(7) . . ?
N79 C17 C21 114.8(6) . . ?
C4 C17 C21 123.4(6) . . ?
C19 C18 C4 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C4 C18 H18 120.6 . . ?
C18 C19 C66 119.0(7) . . ?
C18 C19 H19 120.5 . . ?
C66 C19 H19 120.5 . . ?
O84 C20 H20A 109.5 . . ?
O84 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O84 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N80 C21 C9 122.2(7) . . ?
N80 C21 C17 113.8(6) . . ?
C9 C21 C17 123.6(7) . . ?
C54 C22 C26 122.9(7) . . ?
C54 C22 H22 118.6 . . ?
C26 C22 H22 118.6 . . ?
C40 C23 C68 118.1(7) . . ?
C40 C23 N15 120.7(7) . . ?
C68 C23 N15 121.2(7) . . ?
C32 C24 C59 117.4(8) . . ?
C32 C24 H24 121.3 . . ?
C59 C24 H24 121.3 . . ?
N80 C25 C13 121.5(7) . . ?
N80 C25 C39 112.6(6) . . ?
C13 C25 C39 125.9(7) . . ?
C22 C26 N78 123.0(7) . . ?
C22 C26 C31 116.2(7) . . ?
N78 C26 C31 120.8(7) . . ?
C9 C27 C13 117.9(6) . . ?
C9 C27 C11 121.5(7) . . ?
C13 C27 C11 120.6(6) . . ?
C11 C28 C58 120.6(7) . . ?
C11 C28 H28 119.7 . . ?
C58 C28 H28 119.7 . . ?
N3 C30 C3 123.2(7) . . ?
N3 C30 H30 118.4 . . ?
C3 C30 H30 118.4 . . ?
C34 C31 C26 120.9(7) . . ?
C34 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C24 C32 C72 119.9(7) . . ?
C24 C32 H32 120.1 . . ?
C72 C32 H32 120.1 . . ?
C38 C33 C14 120.6(8) . . ?
C38 C33 H33 119.7 . . ?
C14 C33 H33 119.7 . . ?
C31 C34 C47 122.7(7) . . ?
C31 C34 H34 118.6 . . ?
C47 C34 H34 118.6 . . ?
C42 C35 C43 121.1(9) . . ?
C42 C35 H35 119.4 . . ?
C43 C35 H35 119.4 . . ?
N3 C36 C51 122.6(7) . . ?
N3 C36 C6 115.1(6) . . ?
C51 C36 C6 122.2(7) . . ?
C45 C37 C48 120.6(9) . . ?
C45 C37 H37 119.7 . . ?
C48 C37 H37 119.7 . . ?
C33 C38 C11 121.2(7) . . ?
C33 C38 H38 119.4 . . ?
C11 C38 H38 119.4 . . ?
N4 C39 C72 122.3(7) . . ?
N4 C39 C25 115.2(6) . . ?
C72 C39 C25 122.3(7) . . ?
C46 C40 C23 121.6(8) . . ?
C46 C40 H40 119.2 . . ?
C23 C40 H40 119.2 . . ?
C52 C41 C46 119.6(8) . . ?
C52 C41 H41 120.2 . . ?
C46 C41 H41 120.2 . . ?
C35 C42 C55 119.5(10) . . ?
C35 C42 H42 120.3 . . ?
C55 C42 H42 120.3 . . ?
C35 C43 C56 120.3(8) . . ?
C35 C43 N78 119.9(8) . . ?
C56 C43 N78 119.5(9) . . ?
C10 C44 C69 118.8(7) . . ?
C10 C44 H44 120.6 . . ?
C69 C44 H44 120.6 . . ?
C37 C45 C62 119.4(9) . . ?
C37 C45 H45 120.3 . . ?
C62 C45 H45 120.3 . . ?
C40 C46 C41 120.1(8) . . ?
C40 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C54 C47 C34 115.8(7) . . ?
C54 C47 C7 122.5(7) . . ?
C34 C47 C7 121.8(7) . . ?
C50 C48 C37 120.4(8) . . ?
C50 C48 H48 119.8 . . ?
C37 C48 H48 119.8 . . ?
C69 C49 C60 115.9(7) . . ?
C69 C49 H49 122.1 . . ?
C60 C49 H49 122.1 . . ?
C48 C50 C71 119.7(8) . . ?
C48 C50 N15 121.7(7) . . ?
C71 C50 N15 118.6(8) . . ?
C36 C51 C16 118.3(7) . . ?
C36 C51 H51 120.8 . . ?
C16 C51 H51 120.8 . . ?
C41 C52 C68 121.5(8) . . ?
C41 C52 H52 119.2 . . ?
C68 C52 H52 119.2 . . ?
C57 C53 C65 122.2(8) . . ?
C57 C53 H53 118.9 . . ?
C65 C53 H53 118.9 . . ?
C22 C54 C47 121.6(7) . . ?
C22 C54 H54 119.2 . . ?
C47 C54 H54 119.2 . . ?
C70 C55 C42 119.3(9) . . ?
C70 C55 H55 120.3 . . ?
C42 C55 H55 120.3 . . ?
C43 C56 C70 118.3(9) . . ?
C43 C56 H56 120.9 . . ?
C70 C56 H56 120.9 . . ?
C53 C57 C63 118.8(8) . . ?
C53 C57 N78 122.7(7) . . ?
C63 C57 N78 118.5(8) . . ?
C14 C58 C28 120.9(7) . . ?
C14 C58 H58 119.6 . . ?
C28 C58 H58 119.6 . . ?
N4 C59 C24 124.1(8) . . ?
N4 C59 H59 118.0 . . ?
C24 C59 H59 118.0 . . ?
N87 C60 C49 123.5(7) . . ?
N87 C60 H60 118.2 . . ?
C49 C60 H60 118.2 . . ?
C67 C61 C65 121.7(9) . . ?
C67 C61 H61 119.2 . . ?
C65 C61 H61 119.2 . . ?
C71 C62 C45 120.9(8) . . ?
C71 C62 H62 119.5 . . ?
C45 C62 H62 119.5 . . ?
C67 C63 C57 119.9(9) . . ?
C67 C63 H63 120.0 . . ?
C57 C63 H63 120.0 . . ?
O29 C64 H64A 109.5 . . ?
O29 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O29 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 C53 117.0(9) . . ?
C61 C65 H65 121.5 . . ?
C53 C65 H65 121.5 . . ?
N79 C66 C19 122.0(7) . . ?
N79 C66 H66 119.0 . . ?
C19 C66 H66 119.0 . . ?
C61 C67 C63 120.4(9) . . ?
C61 C67 H67 119.8 . . ?
C63 C67 H67 119.8 . . ?
C52 C68 C23 119.0(8) . . ?
C52 C68 H68 120.5 . . ?
C23 C68 H68 120.5 . . ?
C49 C69 C44 121.6(8) . . ?
C49 C69 H69 119.2 . . ?
C44 C69 H69 119.2 . . ?
C55 C70 C56 121.4(10) . . ?
C55 C70 H70 119.3 . . ?
C56 C70 H70 119.3 . . ?
C62 C71 C50 118.8(9) . . ?
C62 C71 H71 120.6 . . ?
C50 C71 H71 120.6 . . ?
C39 C72 C32 118.3(7) . . ?
C39 C72 H72 120.8 . . ?
C32 C72 H72 120.8 . . ?
N86 C85 C8 120.7(7) . . ?
N86 C85 C10 114.8(6) . . ?
C8 C85 C10 124.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S2 O2 Zn2 -151.6(4) . . . . ?
O81 S2 O2 Zn2 -28.2(6) . . . . ?
O82 S2 O2 Zn2 92.1(5) . . . . ?
O5 Zn2 O2 S2 -84.2(5) . . . . ?
N86 Zn2 O2 S2 113.2(4) . . . . ?
N3 Zn2 O2 S2 31.9(5) . . . . ?
N87 Zn2 O2 S2 -171.9(5) . . . . ?
O83 S1 O3 Zn1 55.2(5) . . . . ?
O1 S1 O3 Zn1 -179.7(4) . . . . ?
O5 S1 O3 Zn1 -63.2(5) . . . . ?
O82 Zn1 O3 S1 96.1(4) . . . . ?
N80 Zn1 O3 S1 -89.7(5) . . . . ?
N4 Zn1 O3 S1 -6.1(5) . . . . ?
N79 Zn1 O3 S1 -164.5(4) . . . . ?
O83 S1 O5 Zn2 -167.3(4) . . . . ?
O1 S1 O5 Zn2 67.9(5) . . . . ?
O3 S1 O5 Zn2 -47.9(5) . . . . ?
O2 Zn2 O5 S1 90.4(5) . . . . ?
N86 Zn2 O5 S1 -114.0(5) . . . . ?
N3 Zn2 O5 S1 -23.9(5) . . . . ?
N87 Zn2 O5 S1 -177.1(5) . . . . ?
O4 S2 O82 Zn1 -179.9(4) . . . . ?
O81 S2 O82 Zn1 55.6(5) . . . . ?
O2 S2 O82 Zn1 -64.7(4) . . . . ?
O3 Zn1 O82 S2 5.8(5) . . . . ?
N80 Zn1 O82 S2 -168.4(4) . . . . ?
N4 Zn1 O82 S2 117.5(4) . . . . ?
N79 Zn1 O82 S2 -90.1(4) . . . . ?
O5 Zn2 N3 C30 49.6(8) . . . . ?
O2 Zn2 N3 C30 -65.3(8) . . . . ?
N86 Zn2 N3 C30 -174.2(8) . . . . ?
N87 Zn2 N3 C30 167.3(7) . . . . ?
O5 Zn2 N3 C36 -142.6(6) . . . . ?
O2 Zn2 N3 C36 102.5(6) . . . . ?
N86 Zn2 N3 C36 -6.5(6) . . . . ?
N87 Zn2 N3 C36 -24.9(9) . . . . ?
O3 Zn1 N4 C39 -118.3(6) . . . . ?
O82 Zn1 N4 C39 123.3(6) . . . . ?
N80 Zn1 N4 C39 1.3(6) . . . . ?
N79 Zn1 N4 C39 13.0(10) . . . . ?
O3 Zn1 N4 C59 62.4(8) . . . . ?
O82 Zn1 N4 C59 -56.0(8) . . . . ?
N80 Zn1 N4 C59 -178.0(8) . . . . ?
N79 Zn1 N4 C59 -166.2(7) . . . . ?
O3 Zn1 N79 C66 -57.1(7) . . . . ?
O82 Zn1 N79 C66 59.4(7) . . . . ?
N80 Zn1 N79 C66 -179.8(8) . . . . ?
N4 Zn1 N79 C66 168.4(7) . . . . ?
O3 Zn1 N79 C17 117.6(6) . . . . ?
O82 Zn1 N79 C17 -125.9(6) . . . . ?
N80 Zn1 N79 C17 -5.2(6) . . . . ?
N4 Zn1 N79 C17 -16.9(9) . . . . ?
O3 Zn1 N80 C21 -80.3(7) . . . . ?
O82 Zn1 N80 C21 93.6(6) . . . . ?
N4 Zn1 N80 C21 177.3(7) . . . . ?
N79 Zn1 N80 C21 3.2(6) . . . . ?
O3 Zn1 N80 C25 104.6(6) . . . . ?
O82 Zn1 N80 C25 -81.5(7) . . . . ?
N4 Zn1 N80 C25 2.2(6) . . . . ?
N79 Zn1 N80 C25 -171.8(7) . . . . ?
O5 Zn2 N86 C6 102.0(7) . . . . ?
O2 Zn2 N86 C6 -103.2(6) . . . . ?
N3 Zn2 N86 C6 -1.0(6) . . . . ?
N87 Zn2 N86 C6 169.4(7) . . . . ?
O5 Zn2 N86 C85 -71.0(7) . . . . ?
O2 Zn2 N86 C85 83.8(7) . . . . ?
N3 Zn2 N86 C85 -174.0(7) . . . . ?
N87 Zn2 N86 C85 -3.6(6) . . . . ?
O5 Zn2 N87 C60 -39.6(8) . . . . ?
O2 Zn2 N87 C60 67.3(8) . . . . ?
N86 Zn2 N87 C60 178.9(9) . . . . ?
N3 Zn2 N87 C60 -162.6(7) . . . . ?
O5 Zn2 N87 C10 154.2(7) . . . . ?
O2 Zn2 N87 C10 -98.9(6) . . . . ?
N86 Zn2 N87 C10 12.6(6) . . . . ?
N3 Zn2 N87 C10 31.2(10) . . . . ?
C85 N86 C6 C12 2.8(13) . . . . ?
Zn2 N86 C6 C12 -170.2(7) . . . . ?
C85 N86 C6 C36 -179.3(8) . . . . ?
Zn2 N86 C6 C36 7.6(10) . . . . ?
C12 C7 C8 C85 0.9(12) . . . . ?
C47 C7 C8 C85 -175.9(8) . . . . ?
C60 N87 C10 C44 -2.9(14) . . . . ?
Zn2 N87 C10 C44 164.6(8) . . . . ?
C60 N87 C10 C85 173.7(8) . . . . ?
Zn2 N87 C10 C85 -18.8(10) . . . . ?
N86 C6 C12 C7 -2.8(13) . . . . ?
C36 C6 C12 C7 179.5(8) . . . . ?
C8 C7 C12 C6 0.9(12) . . . . ?
C47 C7 C12 C6 177.7(8) . . . . ?
C23 N15 C14 C58 146.0(9) . . . . ?
C50 N15 C14 C58 -45.0(13) . . . . ?
C23 N15 C14 C33 -34.6(13) . . . . ?
C50 N15 C14 C33 134.5(9) . . . . ?
C30 C3 C16 C51 3.5(14) . . . . ?
C66 N79 C17 C4 -1.2(12) . . . . ?
Zn1 N79 C17 C4 -176.2(7) . . . . ?
C66 N79 C17 C21 -178.7(8) . . . . ?
Zn1 N79 C17 C21 6.3(9) . . . . ?
C18 C4 C17 N79 1.7(13) . . . . ?
C18 C4 C17 C21 178.9(8) . . . . ?
C17 C4 C18 C19 -0.2(14) . . . . ?
C4 C18 C19 C66 -1.7(14) . . . . ?
C25 N80 C21 C9 0.2(12) . . . . ?
Zn1 N80 C21 C9 -174.9(7) . . . . ?
C25 N80 C21 C17 174.2(7) . . . . ?
Zn1 N80 C21 C17 -0.9(9) . . . . ?
C27 C9 C21 N80 2.4(13) . . . . ?
C27 C9 C21 C17 -171.0(8) . . . . ?
N79 C17 C21 N80 -3.7(11) . . . . ?
C4 C17 C21 N80 178.9(8) . . . . ?
N79 C17 C21 C9 170.2(8) . . . . ?
C4 C17 C21 C9 -7.3(13) . . . . ?
C14 N15 C23 C40 159.0(9) . . . . ?
C50 N15 C23 C40 -10.2(12) . . . . ?
C14 N15 C23 C68 -22.6(12) . . . . ?
C50 N15 C23 C68 168.2(8) . . . . ?
C21 N80 C25 C13 -2.1(12) . . . . ?
Zn1 N80 C25 C13 173.0(7) . . . . ?
C21 N80 C25 C39 180.0(7) . . . . ?
Zn1 N80 C25 C39 -5.0(9) . . . . ?
C27 C13 C25 N80 1.2(13) . . . . ?
C27 C13 C25 C39 178.9(8) . . . . ?
C54 C22 C26 N78 179.6(8) . . . . ?
C54 C22 C26 C31 -1.4(13) . . . . ?
C43 N78 C26 C22 161.2(9) . . . . ?
C57 N78 C26 C22 -20.3(13) . . . . ?
C43 N78 C26 C31 -17.8(13) . . . . ?
C57 N78 C26 C31 160.7(8) . . . . ?
C21 C9 C27 C13 -3.1(12) . . . . ?
C21 C9 C27 C11 175.3(8) . . . . ?
C25 C13 C27 C9 1.4(12) . . . . ?
C25 C13 C27 C11 -177.1(8) . . . . ?
C28 C11 C27 C9 33.4(13) . . . . ?
C38 C11 C27 C9 -144.7(9) . . . . ?
C28 C11 C27 C13 -148.3(9) . . . . ?
C38 C11 C27 C13 33.7(12) . . . . ?
C38 C11 C28 C58 -2.9(13) . . . . ?
C27 C11 C28 C58 179.0(8) . . . . ?
C36 N3 C30 C3 -0.1(13) . . . . ?
Zn2 N3 C30 C3 167.2(7) . . . . ?
C16 C3 C30 N3 -1.6(14) . . . . ?
C22 C26 C31 C34 -0.1(12) . . . . ?
N78 C26 C31 C34 179.0(8) . . . . ?
C59 C24 C32 C72 -1.2(13) . . . . ?
C58 C14 C33 C38 -6.6(14) . . . . ?
N15 C14 C33 C38 174.0(8) . . . . ?
C26 C31 C34 C47 1.3(14) . . . . ?
C30 N3 C36 C51 -0.1(13) . . . . ?
Zn2 N3 C36 C51 -169.1(7) . . . . ?
C30 N3 C36 C6 -178.8(8) . . . . ?
Zn2 N3 C36 C6 12.3(10) . . . . ?
N86 C6 C36 N3 -13.1(11) . . . . ?
C12 C6 C36 N3 164.7(8) . . . . ?
N86 C6 C36 C51 168.2(8) . . . . ?
C12 C6 C36 C51 -14.0(14) . . . . ?
C14 C33 C38 C11 3.4(14) . . . . ?
C28 C11 C38 C33 1.4(13) . . . . ?
C27 C11 C38 C33 179.5(8) . . . . ?
C59 N4 C39 C72 0.7(13) . . . . ?
Zn1 N4 C39 C72 -178.6(6) . . . . ?
C59 N4 C39 C25 175.1(8) . . . . ?
Zn1 N4 C39 C25 -4.2(9) . . . . ?
N80 C25 C39 N4 5.8(10) . . . . ?
C13 C25 C39 N4 -172.0(8) . . . . ?
N80 C25 C39 C72 -179.8(8) . . . . ?
C13 C25 C39 C72 2.4(13) . . . . ?
C68 C23 C40 C46 -1.9(13) . . . . ?
N15 C23 C40 C46 176.5(8) . . . . ?
C43 C35 C42 C55 -1.6(13) . . . . ?
C42 C35 C43 C56 1.9(13) . . . . ?
C42 C35 C43 N78 175.8(7) . . . . ?
C26 N78 C43 C35 132.1(9) . . . . ?
C57 N78 C43 C35 -46.4(12) . . . . ?
C26 N78 C43 C56 -54.0(12) . . . . ?
C57 N78 C43 C56 127.5(9) . . . . ?
N87 C10 C44 C69 -1.0(15) . . . . ?
C85 C10 C44 C69 -177.2(9) . . . . ?
C48 C37 C45 C62 -2.2(14) . . . . ?
C23 C40 C46 C41 3.6(15) . . . . ?
C52 C41 C46 C40 -2.1(14) . . . . ?
C31 C34 C47 C54 -1.1(13) . . . . ?
C31 C34 C47 C7 178.0(8) . . . . ?
C8 C7 C47 C54 -163.9(8) . . . . ?
C12 C7 C47 C54 19.5(13) . . . . ?
C8 C7 C47 C34 17.1(13) . . . . ?
C12 C7 C47 C34 -159.5(8) . . . . ?
C45 C37 C48 C50 -0.8(13) . . . . ?
C37 C48 C50 C71 4.0(13) . . . . ?
C37 C48 C50 N15 -174.9(7) . . . . ?
C14 N15 C50 C48 -60.0(11) . . . . ?
C23 N15 C50 C48 109.6(9) . . . . ?
C14 N15 C50 C71 121.1(9) . . . . ?
C23 N15 C50 C71 -69.3(10) . . . . ?
N3 C36 C51 C16 2.0(14) . . . . ?
C6 C36 C51 C16 -179.4(9) . . . . ?
C3 C16 C51 C36 -3.7(14) . . . . ?
C46 C41 C52 C68 -0.9(14) . . . . ?
C26 C22 C54 C47 1.7(13) . . . . ?
C34 C47 C54 C22 -0.4(12) . . . . ?
C7 C47 C54 C22 -179.5(8) . . . . ?
C35 C42 C55 C70 2.8(13) . . . . ?
C35 C43 C56 C70 -3.3(13) . . . . ?
N78 C43 C56 C70 -177.2(7) . . . . ?
C65 C53 C57 C63 0.4(16) . . . . ?
C65 C53 C57 N78 -179.5(9) . . . . ?
C26 N78 C57 C53 -47.6(13) . . . . ?
C43 N78 C57 C53 131.0(10) . . . . ?
C26 N78 C57 C63 132.5(9) . . . . ?
C43 N78 C57 C63 -48.9(12) . . . . ?
C33 C14 C58 C28 5.1(14) . . . . ?
N15 C14 C58 C28 -175.5(8) . . . . ?
C11 C28 C58 C14 -0.4(14) . . . . ?
C39 N4 C59 C24 -0.7(14) . . . . ?
Zn1 N4 C59 C24 178.5(7) . . . . ?
C32 C24 C59 N4 1.0(14) . . . . ?
C10 N87 C60 C49 4.9(15) . . . . ?
Zn2 N87 C60 C49 -160.8(8) . . . . ?
C69 C49 C60 N87 -2.8(15) . . . . ?
C37 C45 C62 C71 2.0(15) . . . . ?
C53 C57 C63 C67 -0.2(15) . . . . ?
N78 C57 C63 C67 179.7(9) . . . . ?
C67 C61 C65 C53 -0.4(17) . . . . ?
C57 C53 C65 C61 -0.1(16) . . . . ?
C17 N79 C66 C19 -0.8(13) . . . . ?
Zn1 N79 C66 C19 173.7(7) . . . . ?
C18 C19 C66 N79 2.2(14) . . . . ?
C65 C61 C67 C63 0.6(18) . . . . ?
C57 C63 C67 C61 -0.2(16) . . . . ?
C41 C52 C68 C23 2.5(13) . . . . ?
C40 C23 C68 C52 -1.1(12) . . . . ?
N15 C23 C68 C52 -179.5(7) . . . . ?
C60 C49 C69 C44 -1.2(15) . . . . ?
C10 C44 C69 C49 3.0(16) . . . . ?
C42 C55 C70 C56 -4.4(14) . . . . ?
C43 C56 C70 C55 4.6(13) . . . . ?
C45 C62 C71 C50 1.1(14) . . . . ?
C48 C50 C71 C62 -4.1(13) . . . . ?
N15 C50 C71 C62 174.9(7) . . . . ?
N4 C39 C72 C32 -1.0(13) . . . . ?
C25 C39 C72 C32 -175.0(8) . . . . ?
C24 C32 C72 C39 1.2(13) . . . . ?
C6 N86 C85 C8 -0.9(12) . . . . ?
Zn2 N86 C85 C8 172.2(6) . . . . ?
C6 N86 C85 C10 -178.1(8) . . . . ?
Zn2 N86 C85 C10 -5.0(10) . . . . ?
C7 C8 C85 N86 -1.0(13) . . . . ?
C7 C8 C85 C10 175.9(8) . . . . ?
N87 C10 C85 N86 16.2(11) . . . . ?
C44 C10 C85 N86 -167.3(9) . . . . ?
N87 C10 C85 C8 -160.8(9) . . . . ?
C44 C10 C85 C8 15.7(14) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O29 H29 O4 . . . 2.714(11) 0.840 1.914 158.6 no
O84 H84 O1 . . . 2.826(10) 0.840 1.989 174.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
bis(u-sulfato-k2O)bis(4'-(4-diphenylaminophenyl)-2,2':6',2''-terpyridine-k3N)dizinc
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method methanol
