# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1-isoHTQHPN-151022
_database_code_depnum_ccdc_archive 'CCDC 1436158'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H38 N6 O'
_chemical_formula_moiety         'C43 H38 N6 O'
_chemical_formula_weight         654.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.1153(16)
_cell_length_b                   13.915(3)
_cell_length_c                   15.561(3)
_cell_angle_alpha                83.682(4)
_cell_angle_beta                 81.785(4)
_cell_angle_gamma                89.608(5)
_cell_volume                     1728.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4079
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692.00
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            13602
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7535
_reflns_number_gt                5776
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1311
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         7535
_refine_ls_number_parameters     603
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0617P)²+0.2948P] 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         0.18
_refine_diff_density_min         -0.23
_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)
;

#==============================================================================
# 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.56060(17) 0.26821(10) 0.87762(8) 0.0417(3) Uani 1 2 d . . .
N1 N 0.23501(17) 0.28238(10) 0.82165(9) 0.0304(3) Uani 1 2 d . . .
N2 N 0.68759(17) 0.21758(10) 0.64904(9) 0.0317(3) Uani 1 2 d . . .
N3 N 0.25315(18) 0.19212(11) 0.98581(9) 0.0342(3) Uani 1 2 d . . .
N4 N -0.08240(19) 0.43366(11) 0.78129(10) 0.0387(4) Uani 1 2 d . . .
N5 N 0.7334(2) -0.03398(11) 0.67438(11) 0.0410(4) Uani 1 2 d . . .
N6 N 0.9210(2) 0.31239(13) 0.46088(11) 0.0475(4) Uani 1 2 d . . .
C1 C 0.3710(2) 0.22458(13) 0.78167(12) 0.0317(4) Uani 1 2 d . . .
C2 C 0.5402(2) 0.26754(13) 0.78818(11) 0.0316(4) Uani 1 2 d . . .
C3 C 0.6803(2) 0.20828(14) 0.74469(11) 0.0329(4) Uani 1 2 d . . .
C4 C 0.0938(2) 0.22267(13) 0.86389(11) 0.0312(4) Uani 1 2 d . . .
C5 C 0.1127(2) 0.17843(12) 0.95529(11) 0.0294(3) Uani 1 2 d . . .
C6 C 0.2641(3) 0.15616(15) 1.07037(12) 0.0401(4) Uani 1 2 d . . .
C7 C 0.1383(3) 0.10810(14) 1.12531(12) 0.0414(4) Uani 1 2 d . . .
C8 C -0.1548(3) 0.04916(14) 1.14817(13) 0.0449(5) Uani 1 2 d . . .
C9 C -0.3012(3) 0.04067(14) 1.11632(14) 0.0463(5) Uani 1 2 d . . .
C10 C -0.3139(3) 0.07409(14) 1.02930(14) 0.0417(4) Uani 1 2 d . . .
C11 C -0.1806(2) 0.11716(13) 0.97521(12) 0.0354(4) Uani 1 2 d . . .
C12 C -0.0273(2) 0.12830(12) 1.00678(11) 0.0310(4) Uani 1 2 d . . .
C13 C -0.0147(2) 0.09375(13) 1.09461(11) 0.0360(4) Uani 1 2 d . . .
C14 C 0.1853(2) 0.35852(13) 0.75780(11) 0.0322(4) Uani 1 2 d . . .
C15 C 0.0712(2) 0.43102(12) 0.80057(11) 0.0312(4) Uani 1 2 d . . .
C16 C -0.1883(2) 0.50032(15) 0.81670(14) 0.0436(5) Uani 1 2 d . . .
C17 C -0.1436(2) 0.56543(14) 0.86779(14) 0.0431(5) Uani 1 2 d . . .
C18 C 0.0764(3) 0.63142(15) 0.94092(14) 0.0478(5) Uani 1 2 d . . .
C19 C 0.2364(3) 0.62874(15) 0.95894(15) 0.0500(5) Uani 1 2 d . . .
C20 C 0.3460(3) 0.55779(15) 0.92663(14) 0.0450(5) Uani 1 2 d . . .
C21 C 0.2950(2) 0.49108(13) 0.87736(12) 0.0357(4) Uani 1 2 d . . .
C22 C 0.1298(2) 0.49349(12) 0.85646(11) 0.0308(4) Uani 1 2 d . . .
C23 C 0.0200(2) 0.56446(13) 0.88968(12) 0.0366(4) Uani 1 2 d . . .
C24 C 0.7634(2) 0.13153(14) 0.61310(12) 0.0354(4) Uani 1 2 d . . .
C25 C 0.6586(2) 0.04022(13) 0.63621(11) 0.0331(4) Uani 1 2 d . . .
C26 C 0.6493(3) -0.12007(15) 0.69269(14) 0.0487(5) Uani 1 2 d . . .
C27 C 0.4925(3) -0.13340(15) 0.67638(13) 0.0454(5) Uani 1 2 d . . .
C28 C 0.2452(3) -0.06438(17) 0.61626(13) 0.0442(5) Uani 1 2 d . . .
C29 C 0.1706(3) 0.01205(17) 0.57591(14) 0.0476(5) Uani 1 2 d . . .
C30 C 0.2562(3) 0.10058(17) 0.55147(13) 0.0455(5) Uani 1 2 d . . .
C31 C 0.4154(2) 0.11151(15) 0.56965(12) 0.0371(4) Uani 1 2 d . . .
C32 C 0.4948(2) 0.03372(13) 0.61342(11) 0.0331(4) Uani 1 2 d . . .
C33 C 0.4089(2) -0.05588(14) 0.63597(12) 0.0379(4) Uani 1 2 d . . .
C34 C 0.7866(2) 0.30386(14) 0.60916(12) 0.0382(4) Uani 1 2 d . . .
C35 C 0.7799(2) 0.32449(13) 0.51279(12) 0.0378(4) Uani 1 2 d . . .
C36 C 0.9203(3) 0.32767(17) 0.37266(14) 0.0526(5) Uani 1 2 d . . .
C37 C 0.7843(3) 0.35431(16) 0.33508(14) 0.0510(5) Uani 1 2 d . . .
C38 C 0.4856(3) 0.39968(16) 0.35414(15) 0.0532(5) Uani 1 2 d . . .
C39 C 0.3428(3) 0.41304(16) 0.40831(16) 0.0544(6) Uani 1 2 d . . .
C40 C 0.3380(3) 0.39754(15) 0.50017(15) 0.0487(5) Uani 1 2 d . . .
C41 C 0.4788(3) 0.36912(14) 0.53498(13) 0.0411(4) Uani 1 2 d . . .
C42 C 0.6294(2) 0.35433(13) 0.48006(12) 0.0366(4) Uani 1 2 d . . .
C43 C 0.6330(3) 0.37015(14) 0.38808(13) 0.0431(4) Uani 1 2 d . . .
H1 H 0.361(2) 0.2186(14) 0.7176(13) 0.037(5) Uiso 1 2 d . . .
H2 H 0.368(2) 0.1601(14) 0.8159(12) 0.033(5) Uiso 1 2 d . . .
H3 H 0.557(2) 0.3436(12) 0.7598(11) 0.022(4) Uiso 1 2 d . . .
H4 H 0.794(3) 0.2277(14) 0.7640(13) 0.040(5) Uiso 1 2 d . . .
H5 H 0.659(2) 0.1382(14) 0.7687(12) 0.034(5) Uiso 1 2 d . . .
H6 H 0.068(2) 0.1707(13) 0.8283(12) 0.029(5) Uiso 1 2 d . . .
H7 H -0.011(3) 0.2670(14) 0.8701(13) 0.044(5) Uiso 1 2 d . . .
H8 H 0.369(3) 0.1660(14) 1.0902(13) 0.042(5) Uiso 1 2 d . . .
H9 H 0.149(3) 0.0858(16) 1.1879(14) 0.051(6) Uiso 1 2 d . . .
H10 H -0.145(3) 0.0232(16) 1.2090(16) 0.058(7) Uiso 1 2 d . . .
H11 H -0.402(3) 0.0136(16) 1.1559(15) 0.055(6) Uiso 1 2 d . . .
H12 H -0.422(3) 0.0706(15) 1.0056(14) 0.049(6) Uiso 1 2 d . . .
H13 H -0.193(3) 0.1421(15) 0.9107(14) 0.046(6) Uiso 1 2 d . . .
H14 H 0.128(2) 0.3300(13) 0.7126(13) 0.034(5) Uiso 1 2 d . . .
H15 H 0.294(3) 0.3950(14) 0.7239(13) 0.040(5) Uiso 1 2 d . . .
H16 H -0.307(3) 0.4988(15) 0.8007(14) 0.050(6) Uiso 1 2 d . . .
H17 H -0.224(3) 0.6120(16) 0.8892(14) 0.049(6) Uiso 1 2 d . . .
H18 H -0.003(3) 0.6801(17) 0.9630(16) 0.062(7) Uiso 1 2 d . . .
H19 H 0.280(3) 0.6759(18) 0.9943(16) 0.067(7) Uiso 1 2 d . . .
H20 H 0.464(3) 0.5542(16) 0.9387(14) 0.051(6) Uiso 1 2 d . . .
H21 H 0.367(3) 0.4401(15) 0.8572(14) 0.047(6) Uiso 1 2 d . . .
H22 H 0.878(3) 0.1151(14) 0.6366(13) 0.042(5) Uiso 1 2 d . . .
H23 H 0.784(3) 0.1474(14) 0.5483(14) 0.044(6) Uiso 1 2 d . . .
H24 H 0.712(3) -0.1764(16) 0.7192(14) 0.053(6) Uiso 1 2 d . . .
H25 H 0.438(3) -0.1961(17) 0.6912(14) 0.054(6) Uiso 1 2 d . . .
H26 H 0.186(3) -0.1282(16) 0.6325(14) 0.048(6) Uiso 1 2 d . . .
H27 H 0.050(3) 0.0046(17) 0.5635(15) 0.060(7) Uiso 1 2 d . . .
H28 H 0.207(3) 0.1575(16) 0.5203(14) 0.050(6) Uiso 1 2 d . . .
H29 H 0.472(2) 0.1761(14) 0.5555(12) 0.033(5) Uiso 1 2 d . . .
H30 H 0.739(2) 0.3612(15) 0.6413(13) 0.041(5) Uiso 1 2 d . . .
H31 H 0.909(3) 0.2957(14) 0.6169(13) 0.039(5) Uiso 1 2 d . . .
H32 H 1.032(3) 0.3175(18) 0.3361(17) 0.070(7) Uiso 1 2 d . . .
H33 H 0.785(3) 0.3600(17) 0.2700(17) 0.067(7) Uiso 1 2 d . . .
H34 H 0.492(3) 0.4105(17) 0.2866(17) 0.067(7) Uiso 1 2 d . . .
H35 H 0.237(3) 0.4325(18) 0.3854(17) 0.075(8) Uiso 1 2 d . . .
H36 H 0.230(3) 0.4082(17) 0.5393(16) 0.061(7) Uiso 1 2 d . . .
H37 H 0.470(3) 0.3587(15) 0.6007(14) 0.046(6) Uiso 1 2 d . . .
H38 H 0.443(4) 0.251(2) 0.915(2) 0.105(10) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.426(2) yes . .
N1 C1 1.468(2) yes . .
N1 C4 1.454(2) yes . .
N1 C14 1.466(2) yes . .
N2 C3 1.472(2) yes . .
N2 C24 1.471(2) yes . .
N2 C34 1.476(2) yes . .
N3 C5 1.319(2) yes . .
N3 C6 1.370(2) yes . .
N4 C15 1.322(2) yes . .
N4 C16 1.367(3) yes . .
N5 C25 1.322(2) yes . .
N5 C26 1.365(3) yes . .
N6 C35 1.325(2) yes . .
N6 C36 1.367(3) yes . .
C1 C2 1.522(3) yes . .
C2 C3 1.523(2) yes . .
C4 C5 1.515(2) yes . .
C5 C12 1.431(2) yes . .
C6 C7 1.362(3) yes . .
C7 C13 1.415(3) yes . .
C8 C9 1.362(3) yes . .
C8 C13 1.413(3) yes . .
C9 C10 1.400(3) yes . .
C10 C11 1.370(3) yes . .
C11 C12 1.416(3) yes . .
C12 C13 1.416(2) yes . .
C14 C15 1.509(2) yes . .
C15 C22 1.424(3) yes . .
C16 C17 1.353(3) yes . .
C17 C23 1.417(3) yes . .
C18 C19 1.366(3) yes . .
C18 C23 1.410(3) yes . .
C19 C20 1.410(3) yes . .
C20 C21 1.369(3) yes . .
C21 C22 1.424(3) yes . .
C22 C23 1.416(2) yes . .
C24 C25 1.514(3) yes . .
C25 C32 1.430(3) yes . .
C26 C27 1.351(3) yes . .
C27 C33 1.407(3) yes . .
C28 C29 1.358(3) yes . .
C28 C33 1.415(3) yes . .
C29 C30 1.406(3) yes . .
C30 C31 1.375(3) yes . .
C31 C32 1.415(3) yes . .
C32 C33 1.417(3) yes . .
C34 C35 1.504(3) yes . .
C35 C42 1.431(3) yes . .
C36 C37 1.352(4) yes . .
C37 C43 1.409(3) yes . .
C38 C39 1.357(3) yes . .
C38 C43 1.415(3) yes . .
C39 C40 1.417(3) yes . .
C40 C41 1.371(3) yes . .
C41 C42 1.415(3) yes . .
C42 C43 1.420(3) yes . .
O1 H38 1.06(3) no . .
C1 H1 1.02(2) no . .
C1 H2 0.991(18) no . .
C2 H3 1.103(16) no . .
C3 H4 1.06(2) no . .
C3 H5 1.012(19) no . .
C4 H6 1.00(2) no . .
C4 H7 1.04(2) no . .
C6 H8 0.96(2) no . .
C7 H9 1.00(2) no . .
C8 H10 0.99(2) no . .
C9 H11 1.00(2) no . .
C10 H12 1.00(2) no . .
C11 H13 1.04(2) no . .
C14 H14 1.01(2) no . .
C14 H15 1.061(19) no . .
C16 H16 1.03(2) no . .
C17 H17 0.97(2) no . .
C18 H18 0.99(2) no . .
C19 H19 1.00(3) no . .
C20 H20 1.00(2) no . .
C21 H21 0.97(2) no . .
C24 H22 1.06(2) no . .
C24 H23 1.00(2) no . .
C26 H24 1.01(2) no . .
C27 H25 0.97(2) no . .
C28 H26 1.00(2) no . .
C29 H27 1.03(3) no . .
C30 H28 0.99(2) no . .
C31 H29 1.001(19) no . .
C34 H30 1.03(2) no . .
C34 H31 1.02(2) no . .
C36 H32 1.02(2) no . .
C37 H33 1.01(3) no . .
C38 H34 1.04(3) no . .
C39 H35 1.00(3) no . .
C40 H36 1.01(2) no . .
C41 H37 1.01(2) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C4 112.07(13) yes . . .
C1 N1 C14 111.09(13) yes . . .
C4 N1 C14 111.60(14) yes . . .
C3 N2 C24 110.73(14) yes . . .
C3 N2 C34 110.07(14) yes . . .
C24 N2 C34 109.04(13) yes . . .
C5 N3 C6 118.02(15) yes . . .
C15 N4 C16 117.77(17) yes . . .
C25 N5 C26 118.02(18) yes . . .
C35 N6 C36 118.05(19) yes . . .
N1 C1 C2 111.34(15) yes . . .
O1 C2 C1 109.98(13) yes . . .
O1 C2 C3 108.22(14) yes . . .
C1 C2 C3 110.88(15) yes . . .
N2 C3 C2 112.17(14) yes . . .
N1 C4 C5 113.58(15) yes . . .
N3 C5 C4 119.01(14) yes . . .
N3 C5 C12 122.75(15) yes . . .
C4 C5 C12 118.12(15) yes . . .
N3 C6 C7 124.14(19) yes . . .
C6 C7 C13 118.98(17) yes . . .
C9 C8 C13 120.58(18) yes . . .
C8 C9 C10 120.38(18) yes . . .
C9 C10 C11 120.7(2) yes . . .
C10 C11 C12 120.20(17) yes . . .
C5 C12 C11 122.75(15) yes . . .
C5 C12 C13 118.27(16) yes . . .
C11 C12 C13 118.87(15) yes . . .
C7 C13 C8 122.96(17) yes . . .
C7 C13 C12 117.81(15) yes . . .
C8 C13 C12 119.21(18) yes . . .
N1 C14 C15 112.09(14) yes . . .
N4 C15 C14 115.97(16) yes . . .
N4 C15 C22 123.16(16) yes . . .
C14 C15 C22 120.86(16) yes . . .
N4 C16 C17 123.86(19) yes . . .
C16 C17 C23 119.71(18) yes . . .
C19 C18 C23 120.7(2) yes . . .
C18 C19 C20 119.8(2) yes . . .
C19 C20 C21 121.1(2) yes . . .
C20 C21 C22 120.13(17) yes . . .
C15 C22 C21 123.41(16) yes . . .
C15 C22 C23 118.09(16) yes . . .
C21 C22 C23 118.43(17) yes . . .
C17 C23 C18 122.82(18) yes . . .
C17 C23 C22 117.32(18) yes . . .
C18 C23 C22 119.85(18) yes . . .
N2 C24 C25 114.65(14) yes . . .
N5 C25 C24 114.95(16) yes . . .
N5 C25 C32 122.84(16) yes . . .
C24 C25 C32 122.10(16) yes . . .
N5 C26 C27 124.0(2) yes . . .
C26 C27 C33 119.47(19) yes . . .
C29 C28 C33 120.7(2) yes . . .
C28 C29 C30 120.5(2) yes . . .
C29 C30 C31 120.4(2) yes . . .
C30 C31 C32 120.27(18) yes . . .
C25 C32 C31 123.49(16) yes . . .
C25 C32 C33 117.63(16) yes . . .
C31 C32 C33 118.88(17) yes . . .
C27 C33 C28 122.77(19) yes . . .
C27 C33 C32 117.99(18) yes . . .
C28 C33 C32 119.23(18) yes . . .
N2 C34 C35 112.43(16) yes . . .
N6 C35 C34 115.76(17) yes . . .
N6 C35 C42 122.63(17) yes . . .
C34 C35 C42 121.61(16) yes . . .
N6 C36 C37 124.0(2) yes . . .
C36 C37 C43 119.7(2) yes . . .
C39 C38 C43 120.8(2) yes . . .
C38 C39 C40 120.6(2) yes . . .
C39 C40 C41 119.9(2) yes . . .
C40 C41 C42 120.68(19) yes . . .
C35 C42 C41 123.06(17) yes . . .
C35 C42 C43 117.97(17) yes . . .
C41 C42 C43 118.97(18) yes . . .
C37 C43 C38 123.3(2) yes . . .
C37 C43 C42 117.7(2) yes . . .
C38 C43 C42 119.01(18) yes . . .
C2 O1 H38 107.2(19) no . . .
N1 C1 H1 111.2(11) no . . .
N1 C1 H2 108.5(10) no . . .
C2 C1 H1 109.6(10) no . . .
C2 C1 H2 105.0(11) no . . .
H1 C1 H2 111.0(16) no . . .
O1 C2 H3 104.8(9) no . . .
C1 C2 H3 114.0(9) no . . .
C3 C2 H3 108.6(8) no . . .
N2 C3 H4 112.3(10) no . . .
N2 C3 H5 109.1(11) no . . .
C2 C3 H4 109.4(11) no . . .
C2 C3 H5 107.6(10) no . . .
H4 C3 H5 106.0(15) no . . .
N1 C4 H6 112.4(10) no . . .
N1 C4 H7 107.7(11) no . . .
C5 C4 H6 109.5(10) no . . .
C5 C4 H7 106.5(11) no . . .
H6 C4 H7 106.6(16) no . . .
N3 C6 H8 116.0(11) no . . .
C7 C6 H8 119.9(11) no . . .
C6 C7 H9 121.8(12) no . . .
C13 C7 H9 119.1(12) no . . .
C9 C8 H10 120.1(13) no . . .
C13 C8 H10 119.3(13) no . . .
C8 C9 H11 120.1(14) no . . .
C10 C9 H11 119.4(14) no . . .
C9 C10 H12 121.2(12) no . . .
C11 C10 H12 118.0(11) no . . .
C10 C11 H13 119.7(11) no . . .
C12 C11 H13 120.1(11) no . . .
N1 C14 H14 111.0(10) no . . .
N1 C14 H15 108.7(11) no . . .
C15 C14 H14 108.8(10) no . . .
C15 C14 H15 108.9(11) no . . .
H14 C14 H15 107.1(15) no . . .
N4 C16 H16 114.9(12) no . . .
C17 C16 H16 121.3(12) no . . .
C16 C17 H17 119.8(14) no . . .
C23 C17 H17 120.5(14) no . . .
C19 C18 H18 121.3(15) no . . .
C23 C18 H18 118.1(15) no . . .
C18 C19 H19 122.4(14) no . . .
C20 C19 H19 117.9(14) no . . .
C19 C20 H20 121.5(13) no . . .
C21 C20 H20 117.4(13) no . . .
C20 C21 H21 122.1(14) no . . .
C22 C21 H21 117.8(14) no . . .
N2 C24 H22 110.9(11) no . . .
N2 C24 H23 106.6(12) no . . .
C25 C24 H22 105.5(10) no . . .
C25 C24 H23 109.6(12) no . . .
H22 C24 H23 109.6(16) no . . .
N5 C26 H24 116.0(13) no . . .
C27 C26 H24 120.0(13) no . . .
C26 C27 H25 120.8(14) no . . .
C33 C27 H25 119.7(14) no . . .
C29 C28 H26 120.9(13) no . . .
C33 C28 H26 118.5(13) no . . .
C28 C29 H27 119.3(13) no . . .
C30 C29 H27 120.2(13) no . . .
C29 C30 H28 122.8(13) no . . .
C31 C30 H28 116.8(13) no . . .
C30 C31 H29 119.6(11) no . . .
C32 C31 H29 120.0(11) no . . .
N2 C34 H30 106.9(11) no . . .
N2 C34 H31 111.1(10) no . . .
C35 C34 H30 110.3(11) no . . .
C35 C34 H31 107.3(11) no . . .
H30 C34 H31 108.7(17) no . . .
N6 C36 H32 114.5(15) no . . .
C37 C36 H32 121.5(15) no . . .
C36 C37 H33 122.3(14) no . . .
C43 C37 H33 118.0(14) no . . .
C39 C38 H34 121.8(14) no . . .
C43 C38 H34 117.4(13) no . . .
C38 C39 H35 121.8(15) no . . .
C40 C39 H35 117.6(15) no . . .
C39 C40 H36 119.3(15) no . . .
C41 C40 H36 120.8(15) no . . .
C40 C41 H37 117.5(12) no . . .
C42 C41 H37 121.9(12) 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C4 C5 82.83(17) no . . . .
C4 N1 C1 C2 -145.14(13) no . . . .
C1 N1 C14 C15 -168.46(13) no . . . .
C14 N1 C1 C2 89.26(16) no . . . .
C4 N1 C14 C15 65.68(18) no . . . .
C14 N1 C4 C5 -151.84(13) no . . . .
C3 N2 C24 C25 68.88(18) no . . . .
C24 N2 C3 C2 -153.88(13) no . . . .
C3 N2 C34 C35 -172.50(13) no . . . .
C34 N2 C3 C2 85.48(16) no . . . .
C24 N2 C34 C35 65.84(17) no . . . .
C34 N2 C24 C25 -169.87(13) no . . . .
C5 N3 C6 C7 -0.8(3) no . . . .
C6 N3 C5 C4 176.34(14) no . . . .
C6 N3 C5 C12 0.3(2) no . . . .
C15 N4 C16 C17 2.2(3) no . . . .
C16 N4 C15 C14 -178.13(13) no . . . .
C16 N4 C15 C22 0.4(2) no . . . .
C25 N5 C26 C27 -1.9(3) no . . . .
C26 N5 C25 C24 -176.52(15) no . . . .
C26 N5 C25 C32 -0.2(3) no . . . .
C35 N6 C36 C37 -0.1(3) no . . . .
C36 N6 C35 C34 178.26(16) no . . . .
C36 N6 C35 C42 -1.1(3) no . . . .
N1 C1 C2 O1 61.62(17) no . . . .
N1 C1 C2 C3 -178.72(12) no . . . .
O1 C2 C3 N2 -169.82(12) no . . . .
C1 C2 C3 N2 69.48(17) no . . . .
N1 C4 C5 N3 -3.9(2) no . . . .
N1 C4 C5 C12 172.39(13) no . . . .
N3 C5 C12 C11 177.24(14) no . . . .
N3 C5 C12 C13 1.2(2) no . . . .
C4 C5 C12 C11 1.1(2) no . . . .
C4 C5 C12 C13 -174.91(13) no . . . .
N3 C6 C7 C13 -0.2(3) no . . . .
C6 C7 C13 C8 -176.66(16) no . . . .
C6 C7 C13 C12 1.6(3) no . . . .
C9 C8 C13 C7 177.30(16) no . . . .
C9 C8 C13 C12 -1.0(3) no . . . .
C13 C8 C9 C10 1.5(3) no . . . .
C8 C9 C10 C11 -1.0(3) no . . . .
C9 C10 C11 C12 0.1(3) no . . . .
C10 C11 C12 C5 -175.66(16) no . . . .
C10 C11 C12 C13 0.4(3) no . . . .
C5 C12 C13 C7 -2.1(2) no . . . .
C5 C12 C13 C8 176.25(14) no . . . .
C11 C12 C13 C7 -178.30(14) no . . . .
C11 C12 C13 C8 0.1(2) no . . . .
N1 C14 C15 N4 -114.38(16) no . . . .
N1 C14 C15 C22 67.02(18) no . . . .
N4 C15 C22 C21 -179.91(13) no . . . .
N4 C15 C22 C23 -2.8(2) no . . . .
C14 C15 C22 C21 -1.4(2) no . . . .
C14 C15 C22 C23 175.65(12) no . . . .
N4 C16 C17 C23 -2.3(3) no . . . .
C16 C17 C23 C18 178.53(16) no . . . .
C16 C17 C23 C22 -0.3(3) no . . . .
C19 C18 C23 C17 -178.75(16) no . . . .
C19 C18 C23 C22 0.1(3) no . . . .
C23 C18 C19 C20 -0.5(3) no . . . .
C18 C19 C20 C21 -0.1(3) no . . . .
C19 C20 C21 C22 1.2(3) no . . . .
C20 C21 C22 C15 175.44(15) no . . . .
C20 C21 C22 C23 -1.6(2) no . . . .
C15 C22 C23 C17 2.7(2) no . . . .
C15 C22 C23 C18 -176.21(13) no . . . .
C21 C22 C23 C17 179.88(13) no . . . .
C21 C22 C23 C18 1.0(2) no . . . .
N2 C24 C25 N5 -124.83(15) no . . . .
N2 C24 C25 C32 58.8(2) no . . . .
N5 C25 C32 C31 -177.58(15) no . . . .
N5 C25 C32 C33 2.2(2) no . . . .
C24 C25 C32 C31 -1.5(3) no . . . .
C24 C25 C32 C33 178.29(14) no . . . .
N5 C26 C27 C33 1.8(3) no . . . .
C26 C27 C33 C28 179.56(17) no . . . .
C26 C27 C33 C32 0.4(3) no . . . .
C29 C28 C33 C27 -178.91(17) no . . . .
C29 C28 C33 C32 0.3(3) no . . . .
C33 C28 C29 C30 1.2(3) no . . . .
C28 C29 C30 C31 -1.3(3) no . . . .
C29 C30 C31 C32 -0.2(3) no . . . .
C30 C31 C32 C25 -178.62(16) no . . . .
C30 C31 C32 C33 1.6(3) no . . . .
C25 C32 C33 C27 -2.2(2) no . . . .
C25 C32 C33 C28 178.57(14) no . . . .
C31 C32 C33 C27 177.55(15) no . . . .
C31 C32 C33 C28 -1.7(2) no . . . .
N2 C34 C35 N6 -112.16(16) no . . . .
N2 C34 C35 C42 67.2(2) no . . . .
N6 C35 C42 C41 -178.84(16) no . . . .
N6 C35 C42 C43 0.8(3) no . . . .
C34 C35 C42 C41 1.8(3) no . . . .
C34 C35 C42 C43 -178.57(15) no . . . .
N6 C36 C37 C43 1.6(3) no . . . .
C36 C37 C43 C38 178.92(19) no . . . .
C36 C37 C43 C42 -1.8(3) no . . . .
C39 C38 C43 C37 179.40(19) no . . . .
C39 C38 C43 C42 0.2(3) no . . . .
C43 C38 C39 C40 -0.1(3) no . . . .
C38 C39 C40 C41 0.2(3) no . . . .
C39 C40 C41 C42 -0.5(3) no . . . .
C40 C41 C42 C35 -179.85(17) no . . . .
C40 C41 C42 C43 0.5(3) no . . . .
C35 C42 C43 C37 0.7(3) no . . . .
C35 C42 C43 C38 179.99(15) no . . . .
C41 C42 C43 C37 -179.64(16) no . . . .
C41 C42 C43 C38 -0.4(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N1 2.897(2) no . .
O1 N3 2.9367(19) no . .
N1 N3 2.743(2) no . .
N1 N4 3.400(2) no . .
N1 C21 3.181(2) no . .
N1 C22 3.136(2) no . .
N2 N5 3.502(2) no . .
N2 N6 3.391(2) no . .
N2 C1 3.065(2) no . .
N2 C31 3.132(3) no . .
N2 C32 3.149(2) no . .
N2 C41 3.233(2) no . .
N2 C42 3.162(2) no . .
N3 C1 3.167(2) no . .
N3 C13 2.818(2) no . .
N4 C4 3.457(2) no . .
N4 C23 2.819(3) no . .
N5 C33 2.808(3) no . .
N6 C24 3.383(2) no . .
N6 C43 2.815(3) no . .
C1 C5 3.182(2) no . .
C2 C14 3.214(3) no . .
C2 C34 3.182(2) no . .
C3 C25 3.051(3) no . .
C4 C11 2.915(2) no . .
C4 C15 2.971(2) no . .
C5 C7 2.754(3) no . .
C6 C12 2.736(3) no . .
C8 C11 2.789(3) no . .
C9 C12 2.798(3) no . .
C10 C13 2.789(3) no . .
C14 C21 2.985(3) no . .
C15 C17 2.738(3) no . .
C16 C22 2.738(3) no . .
C18 C21 2.796(3) no . .
C19 C22 2.812(3) no . .
C20 C23 2.786(3) no . .
C24 C31 3.018(3) no . .
C24 C35 2.947(3) no . .
C25 C27 2.741(3) no . .
C26 C32 2.738(3) no . .
C28 C31 2.792(3) no . .
C29 C32 2.800(3) no . .
C30 C33 2.794(3) no . .
C31 C41 3.595(3) no . .
C34 C41 2.993(3) no . .
C35 C37 2.746(3) no . .
C36 C42 2.739(3) no . .
C38 C41 2.792(3) no . .
C39 C42 2.800(3) no . .
C40 C43 2.803(3) no . .
O1 C11 3.359(2) no . 1_655
N5 C7 3.474(3) no . 2_657
C5 C18 3.484(3) no . 2_567
C6 C10 3.595(3) no . 1_655
C7 N5 3.474(3) no . 2_657
C7 C26 3.538(3) no . 2_657
C10 C6 3.595(3) no . 1_455
C11 O1 3.359(2) no . 1_455
C11 C13 3.528(3) no . 2_557
C12 C18 3.534(3) no . 2_567
C13 C11 3.528(3) no . 2_557
C15 C37 3.565(3) no . 2_666
C18 C5 3.484(3) no . 2_567
C18 C12 3.534(3) no . 2_567
C18 C23 3.584(3) no . 2_567
C22 C37 3.448(3) no . 2_666
C23 C18 3.584(3) no . 2_567
C25 C29 3.543(3) no . 2_656
C26 C7 3.538(3) no . 2_657
C29 C25 3.543(3) no . 2_656
C31 C33 3.478(3) no . 2_656
C33 C31 3.478(3) no . 2_656
C37 C15 3.565(3) no . 2_666
C37 C22 3.448(3) no . 2_666
C40 C41 3.535(3) no . 2_666
C40 C42 3.515(3) no . 2_666
C41 C40 3.535(3) no . 2_666
C42 C40 3.515(3) no . 2_666
O1 H1 3.29(2) no . .
O1 H2 2.53(2) no . .
O1 H4 2.507(19) no . .
O1 H5 2.66(2) no . .
O1 H8 3.593(19) no . .
O1 H21 2.87(2) no . .
N1 H3 2.759(16) no . .
N1 H21 2.60(2) no . .
N1 H38 2.39(4) no . .
N2 H1 2.710(18) no . .
N2 H2 3.426(17) no . .
N2 H3 2.700(17) no . .
N2 H29 2.54(2) no . .
N2 H37 2.75(2) no . .
N3 H2 2.759(19) no . .
N3 H6 3.10(2) no . .
N3 H7 3.09(2) no . .
N3 H9 3.32(2) no . .
N3 H38 1.90(3) no . .
N4 H7 2.67(2) no . .
N4 H14 2.431(18) no . .
N4 H15 3.12(2) no . .
N4 H17 3.26(2) no . .
N5 H5 2.96(2) no . .
N5 H22 2.363(19) no . .
N5 H23 3.01(2) no . .
N5 H25 3.27(2) no . .
N6 H23 2.697(19) no . .
N6 H30 3.12(2) no . .
N6 H31 2.40(2) no . .
N6 H33 3.31(3) no . .
C1 H4 3.41(2) no . .
C1 H5 2.615(19) no . .
C1 H6 2.558(17) no . .
C1 H7 3.28(2) no . .
C1 H14 2.726(19) no . .
C1 H15 2.55(2) no . .
C1 H21 3.34(2) no . .
C1 H37 3.21(2) no . .
C1 H38 2.31(3) no . .
C2 H15 2.88(2) no . .
C2 H21 3.00(2) no . .
C2 H30 2.802(19) no . .
C2 H37 3.18(2) no . .
C3 H1 2.68(2) no . .
C3 H2 2.672(18) no . .
C3 H22 2.60(2) no . .
C3 H23 3.25(2) no . .
C3 H30 2.527(19) no . .
C3 H31 2.705(18) no . .
C3 H37 3.51(2) no . .
C3 H38 3.16(3) no . .
C4 H1 2.918(18) no . .
C4 H2 2.434(18) no . .
C4 H13 2.56(2) no . .
C4 H14 2.626(18) no . .
C4 H15 3.320(19) no . .
C4 H38 3.10(3) no . .
C5 H2 2.812(18) no . .
C5 H8 3.15(2) no . .
C5 H13 2.73(2) no . .
C5 H38 2.83(3) no . .
C6 H38 2.83(3) no . .
C7 H10 2.69(2) no . .
C8 H9 2.69(2) no . .
C8 H12 3.31(2) no . .
C9 H13 3.35(2) no . .
C10 H10 3.29(3) no . .
C11 H6 2.859(17) no . .
C11 H7 2.751(19) no . .
C11 H11 3.30(2) no . .
C12 H6 2.774(18) no . .
C12 H7 2.699(19) no . .
C12 H9 3.33(2) no . .
C12 H10 3.33(2) no . .
C12 H12 3.31(2) no . .
C13 H8 3.27(2) no . .
C13 H11 3.32(2) no . .
C13 H13 3.39(2) no . .
C14 H1 2.489(19) no . .
C14 H2 3.229(19) no . .
C14 H3 3.027(16) no . .
C14 H6 2.837(18) no . .
C14 H7 2.438(19) no . .
C14 H21 2.63(2) no . .
C14 H36 3.36(2) no . .
C14 H37 3.11(2) no . .
C15 H7 2.468(19) no . .
C15 H16 3.20(2) no . .
C15 H21 2.68(2) no . .
C17 H18 2.66(3) no . .
C18 H17 2.69(2) no . .
C18 H20 3.31(2) no . .
C19 H21 3.30(2) no . .
C20 H18 3.30(2) no . .
C21 H3 3.425(16) no . .
C21 H15 2.86(2) no . .
C21 H19 3.30(3) no . .
C21 H38 3.56(3) no . .
C22 H7 3.33(2) no . .
C22 H14 3.36(2) no . .
C22 H15 2.78(2) no . .
C22 H17 3.30(2) no . .
C22 H18 3.32(2) no . .
C22 H20 3.31(2) no . .
C23 H16 3.34(2) no . .
C23 H19 3.33(3) no . .
C23 H21 3.30(2) no . .
C24 H4 2.87(2) no . .
C24 H5 2.459(19) no . .
C24 H29 2.69(2) no . .
C24 H30 3.27(2) no . .
C24 H31 2.59(2) no . .
C25 H5 2.59(2) no . .
C25 H24 3.20(2) no . .
C25 H29 2.724(19) no . .
C27 H26 2.67(2) no . .
C28 H25 2.68(2) no . .
C28 H28 3.31(2) no . .
C29 H29 3.316(19) no . .
C30 H1 3.42(2) no . .
C30 H26 3.31(2) no . .
C31 H1 2.86(2) no . .
C31 H23 3.00(2) no . .
C31 H27 3.35(2) no . .
C31 H37 3.57(2) no . .
C32 H1 3.29(2) no . .
C32 H5 3.38(2) no . .
C32 H22 3.39(2) no . .
C32 H23 2.84(2) no . .
C32 H25 3.30(2) no . .
C32 H26 3.34(2) no . .
C32 H28 3.30(2) no . .
C33 H24 3.31(2) no . .
C33 H27 3.34(3) no . .
C33 H29 3.347(19) no . .
C34 H3 2.880(16) no . .
C34 H4 2.532(19) no . .
C34 H5 3.253(18) no . .
C34 H22 2.73(2) no . .
C34 H23 2.47(2) no . .
C34 H29 3.37(2) no . .
C34 H37 2.69(2) no . .
C35 H22 3.464(19) no . .
C35 H23 2.47(2) no . .
C35 H29 3.199(19) no . .
C35 H32 3.20(2) no . .
C35 H37 2.75(2) no . .
C36 H23 3.56(2) no . .
C37 H34 2.68(3) no . .
C38 H33 2.67(2) no . .
C38 H36 3.31(2) no . .
C39 H37 3.31(2) no . .
C40 H14 3.529(18) no . .
C40 H15 3.45(2) no . .
C40 H28 3.48(2) no . .
C40 H29 3.325(19) no . .
C40 H34 3.36(3) no . .
C41 H1 3.363(18) no . .
C41 H15 3.16(2) no . .
C41 H29 2.67(2) no . .
C41 H30 2.86(2) no . .
C41 H35 3.30(3) no . .
C42 H23 3.26(2) no . .
C42 H29 2.851(19) no . .
C42 H30 2.79(2) no . .
C42 H31 3.36(2) no . .
C42 H33 3.32(2) no . .
C42 H34 3.37(3) no . .
C42 H36 3.34(2) no . .
C43 H32 3.32(3) no . .
C43 H35 3.33(3) no . .
C43 H37 3.37(2) no . .
H1 H3 2.56(3) no . .
H1 H5 2.84(3) no . .
H1 H6 2.77(2) no . .
H1 H14 2.45(3) no . .
H1 H15 2.52(3) no . .
H1 H29 2.68(3) no . .
H1 H37 2.58(3) no . .
H1 H38 3.32(4) no . .
H2 H3 2.97(2) no . .
H2 H4 3.54(3) no . .
H2 H5 2.40(3) no . .
H2 H6 2.42(3) no . .
H2 H7 3.44(3) no . .
H2 H14 3.46(3) no . .
H2 H15 3.51(3) no . .
H2 H38 2.25(4) no . .
H3 H4 2.51(3) no . .
H3 H5 2.97(3) no . .
H3 H15 2.37(3) no . .
H3 H21 2.50(3) no . .
H3 H30 2.19(2) no . .
H3 H31 3.47(2) no . .
H3 H37 2.66(3) no . .
H3 H38 2.66(3) no . .
H4 H22 2.67(3) no . .
H4 H30 2.60(3) no . .
H4 H31 2.43(3) no . .
H4 H38 3.46(4) no . .
H5 H22 2.56(3) no . .
H5 H23 3.42(3) no . .
H5 H30 3.50(3) no . .
H5 H31 3.47(3) no . .
H5 H38 3.22(4) no . .
H6 H13 2.32(3) no . .
H6 H14 2.70(2) no . .
H7 H13 2.26(3) no . .
H7 H14 2.60(3) no . .
H7 H15 3.47(3) no . .
H8 H9 2.37(3) no . .
H8 H38 2.83(4) no . .
H9 H10 2.51(3) no . .
H10 H11 2.36(3) no . .
H11 H12 2.41(3) no . .
H12 H13 2.36(3) no . .
H14 H36 2.81(3) no . .
H14 H37 3.07(3) no . .
H15 H21 2.38(3) no . .
H15 H36 2.98(3) no . .
H15 H37 2.32(3) no . .
H16 H17 2.36(3) no . .
H17 H18 2.51(4) no . .
H18 H19 2.41(4) no . .
H19 H20 2.40(3) no . .
H20 H21 2.34(3) no . .
H21 H38 2.78(4) no . .
H22 H31 2.51(3) no . .
H23 H29 2.55(3) no . .
H23 H30 3.44(3) no . .
H23 H31 2.69(3) no . .
H24 H25 2.36(3) no . .
H25 H26 2.49(3) no . .
H26 H27 2.38(3) no . .
H27 H28 2.46(3) no . .
H28 H29 2.32(3) no . .
H28 H36 3.54(3) no . .
H29 H37 2.71(3) no . .
H30 H37 2.36(3) no . .
H32 H33 2.42(4) no . .
H33 H34 2.46(3) no . .
H34 H35 2.43(3) no . .
H35 H36 2.37(4) no . .
H36 H37 2.36(3) no . .
O1 H7 3.47(2) no . 1_655
O1 H12 3.23(2) no . 1_655
O1 H13 2.72(2) no . 1_655
O1 H16 3.42(2) no . 1_655
O1 H19 2.71(3) no . 2_667
N3 H12 3.15(2) no . 1_655
N3 H17 3.51(2) no . 2_567
N3 H18 2.78(2) no . 2_567
N4 H3 3.266(17) no . 1_455
N4 H4 3.09(2) no . 1_455
N4 H30 3.04(2) no . 1_455
N4 H31 3.37(2) no . 1_455
N4 H35 3.41(3) no . 2_566
N5 H9 2.50(2) no . 2_657
N5 H11 3.52(2) no . 2_557
N5 H27 2.90(2) no . 1_655
N6 H26 3.26(2) no . 2_656
N6 H28 3.31(2) no . 1_655
N6 H35 3.09(3) no . 1_655
N6 H36 3.29(3) no . 1_655
C1 H11 3.37(2) no . 2_557
C2 H13 3.43(2) no . 1_655
C2 H16 3.49(2) no . 1_655
C3 H6 3.584(19) no . 1_655
C3 H7 3.54(2) no . 1_655
C3 H13 2.97(2) no . 1_655
C4 H4 3.06(2) no . 1_455
C4 H18 3.14(2) no . 2_567
C5 H18 2.55(2) no . 2_567
C6 H12 2.90(2) no . 1_655
C6 H17 3.36(2) no . 2_567
C6 H18 3.15(2) no . 2_567
C6 H24 3.35(2) no . 2_657
C7 H18 3.36(2) no . 2_567
C7 H24 3.10(2) no . 2_657
C8 H2 3.351(19) no . 2_557
C8 H6 3.129(18) no . 2_557
C9 H2 2.902(19) no . 2_557
C9 H6 3.580(18) no . 2_557
C9 H8 3.24(2) no . 1_455
C9 H12 3.60(2) no . 2_457
C10 H8 2.95(2) no . 1_455
C10 H12 3.09(2) no . 2_457
C10 H19 3.47(3) no . 2_567
C11 H4 3.51(2) no . 1_455
C11 H18 3.49(3) no . 2_567
C11 H19 3.05(3) no . 2_567
C12 H18 2.78(2) no . 2_567
C12 H19 3.40(2) no . 2_567
C13 H18 3.17(2) no . 2_567
C14 H31 3.53(2) no . 1_455
C15 H33 3.16(2) no . 2_666
C16 H3 3.289(17) no . 1_455
C16 H20 3.30(2) no . 1_455
C16 H32 3.40(2) no . 2_666
C16 H34 3.29(3) no . 2_566
C16 H35 3.26(3) no . 2_566
C17 H20 3.22(2) no . 1_455
C17 H32 3.41(2) no . 2_666
C17 H33 3.45(2) no . 2_666
C18 H7 3.37(2) no . 2_567
C18 H33 3.30(3) no . 2_666
C19 H7 3.46(2) no . 2_567
C19 H33 3.58(3) no . 2_666
C20 H16 3.35(2) no . 1_655
C20 H17 3.53(2) no . 1_655
C20 H17 3.54(2) no . 2_567
C20 H20 3.06(2) no . 2_667
C20 H33 3.46(3) no . 2_666
C20 H34 3.37(2) no . 2_666
C21 H16 3.28(2) no . 1_655
C21 H33 3.06(2) no . 2_666
C21 H34 3.06(2) no . 2_666
C22 H18 3.54(2) no . 2_567
C22 H33 2.69(2) no . 2_666
C23 H33 2.85(2) no . 2_666
C24 H27 2.98(2) no . 1_655
C25 H11 3.59(2) no . 2_557
C25 H27 3.27(2) no . 1_655
C26 H8 3.35(2) no . 2_657
C26 H9 2.73(2) no . 2_657
C26 H11 3.34(2) no . 2_557
C26 H28 3.45(2) no . 2_656
C27 H10 3.55(2) no . 2_557
C27 H11 3.24(2) no . 2_557
C28 H10 2.84(2) no . 2_557
C28 H23 2.96(2) no . 2_656
C29 H10 3.31(2) no . 2_557
C29 H22 2.87(2) no . 1_455
C29 H23 3.09(2) no . 2_656
C29 H27 3.03(3) no . 2_556
C30 H22 3.18(2) no . 1_455
C32 H11 3.55(2) no . 2_557
C33 H10 3.06(2) no . 2_557
C33 H11 3.35(2) no . 2_557
C33 H29 3.59(2) no . 2_656
C34 H14 3.43(2) no . 1_655
C36 H26 2.93(2) no . 2_656
C36 H35 3.01(3) no . 1_655
C37 H15 3.58(2) no . 2_666
C37 H25 2.95(2) no . 2_656
C37 H26 3.14(2) no . 2_656
C38 H15 3.395(19) no . 2_666
C38 H16 3.18(2) no . 2_566
C38 H25 3.03(2) no . 2_656
C38 H37 3.54(2) no . 2_666
C39 H16 3.40(2) no . 2_566
C39 H30 3.24(2) no . 2_666
C39 H32 3.25(3) no . 1_455
C39 H37 3.51(2) no . 2_666
C42 H36 3.47(2) no . 2_666
C43 H15 3.542(19) no . 2_666
C43 H25 2.93(2) no . 2_656
H2 C8 3.351(19) no . 2_557
H2 C9 2.902(19) no . 2_557
H2 H10 3.23(3) no . 2_557
H2 H11 2.43(3) no . 2_557
H3 N4 3.266(17) no . 1_655
H3 C16 3.289(17) no . 1_655
H3 H16 2.61(3) no . 1_655
H3 H34 3.45(3) no . 2_666
H4 N4 3.09(2) no . 1_655
H4 C4 3.06(2) no . 1_655
H4 C11 3.51(2) no . 1_655
H4 H6 2.64(3) no . 1_655
H4 H7 2.55(3) no . 1_655
H4 H13 2.47(3) no . 1_655
H4 H14 3.03(3) no . 1_655
H5 H9 3.52(3) no . 2_657
H5 H11 3.00(3) no . 2_557
H5 H13 2.67(3) no . 1_655
H6 C3 3.584(19) no . 1_455
H6 C8 3.129(18) no . 2_557
H6 C9 3.580(18) no . 2_557
H6 H4 2.64(3) no . 1_455
H6 H10 2.87(3) no . 2_557
H7 O1 3.47(2) no . 1_455
H7 C3 3.54(2) no . 1_455
H7 C18 3.37(2) no . 2_567
H7 C19 3.46(2) no . 2_567
H7 H4 2.55(3) no . 1_455
H7 H18 2.79(3) no . 2_567
H7 H19 2.98(3) no . 2_567
H8 C9 3.24(2) no . 1_655
H8 C10 2.95(2) no . 1_655
H8 C26 3.35(2) no . 2_657
H8 H11 3.00(3) no . 1_655
H8 H12 2.47(3) no . 1_655
H8 H17 3.33(3) no . 2_567
H8 H24 2.96(3) no . 2_657
H9 N5 2.50(2) no . 2_657
H9 C26 2.73(2) no . 2_657
H9 H5 3.52(3) no . 2_657
H9 H24 2.41(3) no . 2_657
H10 C27 3.55(2) no . 2_557
H10 C28 2.84(2) no . 2_557
H10 C29 3.31(2) no . 2_557
H10 C33 3.06(2) no . 2_557
H10 H2 3.23(3) no . 2_557
H10 H6 2.87(3) no . 2_557
H10 H26 2.98(3) no . 2_557
H11 N5 3.52(2) no . 2_557
H11 C1 3.37(2) no . 2_557
H11 C25 3.59(2) no . 2_557
H11 C26 3.34(2) no . 2_557
H11 C27 3.24(2) no . 2_557
H11 C32 3.55(2) no . 2_557
H11 C33 3.35(2) no . 2_557
H11 H2 2.43(3) no . 2_557
H11 H5 3.00(3) no . 2_557
H11 H8 3.00(3) no . 1_455
H11 H12 3.38(3) no . 2_457
H12 O1 3.23(2) no . 1_455
H12 N3 3.15(2) no . 1_455
H12 C6 2.90(2) no . 1_455
H12 C9 3.60(2) no . 2_457
H12 C10 3.09(2) no . 2_457
H12 H8 2.47(3) no . 1_455
H12 H11 3.38(3) no . 2_457
H12 H12 2.38(3) no . 2_457
H12 H38 3.02(4) no . 1_455
H13 O1 2.72(2) no . 1_455
H13 C2 3.43(2) no . 1_455
H13 C3 2.97(2) no . 1_455
H13 H4 2.47(3) no . 1_455
H13 H5 2.67(3) no . 1_455
H13 H19 3.10(3) no . 2_567
H13 H38 3.31(4) no . 1_455
H14 C34 3.43(2) no . 1_455
H14 H4 3.03(3) no . 1_455
H14 H30 3.50(3) no . 1_455
H14 H31 2.56(3) no . 1_455
H15 C37 3.58(2) no . 2_666
H15 C38 3.395(19) no . 2_666
H15 C43 3.542(19) no . 2_666
H15 H33 3.47(3) no . 2_666
H15 H34 3.20(3) no . 2_666
H16 O1 3.42(2) no . 1_455
H16 C2 3.49(2) no . 1_455
H16 C20 3.35(2) no . 1_455
H16 C21 3.28(2) no . 1_455
H16 C38 3.18(2) no . 2_566
H16 C39 3.40(2) no . 2_566
H16 H3 2.61(3) no . 1_455
H16 H20 2.81(3) no . 1_455
H16 H21 2.77(3) no . 1_455
H16 H30 3.28(3) no . 1_455
H16 H34 2.42(3) no . 2_566
H16 H35 2.92(3) no . 2_566
H17 N3 3.51(2) no . 2_567
H17 C6 3.36(2) no . 2_567
H17 C20 3.53(2) no . 1_455
H17 C20 3.54(2) no . 2_567
H17 H8 3.33(3) no . 2_567
H17 H20 2.65(3) no . 1_455
H18 N3 2.78(2) no . 2_567
H18 C4 3.14(2) no . 2_567
H18 C5 2.55(2) no . 2_567
H18 C6 3.15(2) no . 2_567
H18 C7 3.36(2) no . 2_567
H18 C11 3.49(3) no . 2_567
H18 C12 2.78(2) no . 2_567
H18 C13 3.17(2) no . 2_567
H18 C22 3.54(2) no . 2_567
H18 H7 2.79(3) no . 2_567
H19 O1 2.71(3) no . 2_667
H19 C10 3.47(3) no . 2_567
H19 C11 3.05(3) no . 2_567
H19 C12 3.40(2) no . 2_567
H19 H7 2.98(3) no . 2_567
H19 H13 3.10(3) no . 2_567
H19 H38 3.05(4) no . 2_667
H20 C16 3.30(2) no . 1_655
H20 C17 3.22(2) no . 1_655
H20 C20 3.06(2) no . 2_667
H20 H16 2.81(3) no . 1_655
H20 H17 2.65(3) no . 1_655
H20 H20 2.44(3) no . 2_667
H20 H34 3.45(3) no . 2_666
H21 H16 2.77(3) no . 1_655
H21 H33 3.55(3) no . 2_666
H21 H34 2.99(3) no . 2_666
H22 C29 2.87(2) no . 1_655
H22 C30 3.18(2) no . 1_655
H22 H27 2.35(3) no . 1_655
H22 H28 3.03(3) no . 1_655
H23 C28 2.96(2) no . 2_656
H23 C29 3.09(2) no . 2_656
H23 H26 2.83(3) no . 2_656
H23 H27 2.94(3) no . 1_655
H23 H27 3.07(3) no . 2_656
H23 H28 3.40(3) no . 1_655
H24 C6 3.35(2) no . 2_657
H24 C7 3.10(2) no . 2_657
H24 H8 2.96(3) no . 2_657
H24 H9 2.41(3) no . 2_657
H24 H32 2.95(3) no . 2_756
H25 C37 2.95(2) no . 2_656
H25 C38 3.03(2) no . 2_656
H25 C43 2.93(2) no . 2_656
H25 H33 2.88(3) no . 2_656
H25 H34 3.03(3) no . 2_656
H26 N6 3.26(2) no . 2_656
H26 C36 2.93(2) no . 2_656
H26 C37 3.14(2) no . 2_656
H26 H10 2.98(3) no . 2_557
H26 H23 2.83(3) no . 2_656
H26 H32 3.14(3) no . 2_656
H26 H33 3.43(3) no . 2_656
H27 N5 2.90(2) no . 1_455
H27 C24 2.98(2) no . 1_455
H27 C25 3.27(2) no . 1_455
H27 C29 3.03(3) no . 2_556
H27 H22 2.35(3) no . 1_455
H27 H23 2.94(3) no . 1_455
H27 H23 3.07(3) no . 2_656
H27 H27 2.26(4) no . 2_556
H27 H28 3.55(3) no . 2_556
H28 N6 3.31(2) no . 1_455
H28 C26 3.45(2) no . 2_656
H28 H22 3.03(3) no . 1_455
H28 H23 3.40(3) no . 1_455
H28 H27 3.55(3) no . 2_556
H28 H31 3.37(3) no . 1_455
H29 C33 3.59(2) no . 2_656
H30 N4 3.04(2) no . 1_655
H30 C39 3.24(2) no . 2_666
H30 H14 3.50(3) no . 1_655
H30 H16 3.28(3) no . 1_655
H30 H35 2.86(3) no . 2_666
H31 N4 3.37(2) no . 1_655
H31 C14 3.53(2) no . 1_655
H31 H14 2.56(3) no . 1_655
H31 H28 3.37(3) no . 1_655
H31 H36 3.08(3) no . 1_655
H32 C16 3.40(2) no . 2_666
H32 C17 3.41(2) no . 2_666
H32 C39 3.25(3) no . 1_655
H32 H24 2.95(3) no . 2_756
H32 H26 3.14(3) no . 2_656
H32 H35 2.57(4) no . 1_655
H33 C15 3.16(2) no . 2_666
H33 C17 3.45(2) no . 2_666
H33 C18 3.30(3) no . 2_666
H33 C19 3.58(3) no . 2_666
H33 C20 3.46(3) no . 2_666
H33 C21 3.06(2) no . 2_666
H33 C22 2.69(2) no . 2_666
H33 C23 2.85(2) no . 2_666
H33 H15 3.47(3) no . 2_666
H33 H21 3.55(3) no . 2_666
H33 H25 2.88(3) no . 2_656
H33 H26 3.43(3) no . 2_656
H34 C16 3.29(3) no . 2_566
H34 C20 3.37(2) no . 2_666
H34 C21 3.06(2) no . 2_666
H34 H3 3.45(3) no . 2_666
H34 H15 3.20(3) no . 2_666
H34 H16 2.42(3) no . 2_566
H34 H20 3.45(3) no . 2_666
H34 H21 2.99(3) no . 2_666
H34 H25 3.03(3) no . 2_656
H35 N4 3.41(3) no . 2_566
H35 N6 3.09(3) no . 1_455
H35 C16 3.26(3) no . 2_566
H35 C36 3.01(3) no . 1_455
H35 H16 2.92(3) no . 2_566
H35 H30 2.86(3) no . 2_666
H35 H32 2.57(4) no . 1_455
H36 N6 3.29(3) no . 1_455
H36 C42 3.47(2) no . 2_666
H36 H31 3.08(3) no . 1_455
H37 C38 3.54(2) no . 2_666
H37 C39 3.51(2) no . 2_666
H38 H12 3.02(4) no . 1_655
H38 H13 3.31(4) no . 1_655
H38 H19 3.05(4) no . 2_667

#==============================================================================
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
O1 H38 N1 . . . 2.897(2) 1.06(3) 2.39(4) 108(2) no
O1 H38 N3 . . . 2.9367(19) 1.06(3) 1.90(3) 167(3) 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
#==============================================================================
####################################################################### 
# 
# 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_1isoHTQHPNZn1
_database_code_depnum_ccdc_archive 'CCDC 1436159'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46.5 H49 Cl2 N6 O11.5 Zn'
_chemical_formula_moiety         'C46.5 H49 Cl2 N6 O11.5 Zn'
_chemical_formula_weight         1012.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
_space_group_IT_number           13
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2705(7)
_cell_length_b                   11.8818(6)
_cell_length_c                   35.6284(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.448(3)
_cell_angle_gamma                90.0000
_cell_volume                     4741.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7981
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104.00
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.811

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            29943
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.152
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             10389
_reflns_number_gt                8192
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2207
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10389
_refine_ls_number_parameters     629
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1458P)²+2.4596P] 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          0.001
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.64
_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)
;
Cl Cl 0.1484 0.1585
;
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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71021(3) 0.39516(3) 0.612736(10) 0.03767(15) Uani 1 4 d . . .
Cl1 Cl 0.52010(9) -0.06704(8) 0.65397(3) 0.0588(3) Uani 1 4 d . . .
Cl2 Cl 0.23180(9) 0.39443(10) 0.54193(3) 0.0614(3) Uani 1 4 d . . .
O1 O 0.8723(3) 0.7459(2) 0.59472(8) 0.0535(6) Uani 1 4 d . . .
O2 O 0.4242(3) -0.1393(4) 0.65699(12) 0.0965(15) Uani 1 4 d . . .
O3 O 0.5847(7) -0.1244(7) 0.6243(4) 0.177(5) Uani 0.75 4 d . . .
O4 O 0.4951(4) 0.0215(4) 0.6306(2) 0.111(3) Uani 0.75 4 d . . .
O5 O 0.6240(4) -0.0925(5) 0.67773(17) 0.0892(18) Uani 0.75 4 d . . .
O6 O 0.5138(16) 0.0200(10) 0.6820(5) 0.272(8) Uani 0.75 4 d . . .
O7 O 0.3167(3) 0.4440(4) 0.52106(13) 0.1027(15) Uani 1 4 d . . .
O8 O 0.207(3) 0.2833(19) 0.5273(7) 0.47(2) Uani 0.75 4 d . . .
O9 O 0.1297(5) 0.3770(12) 0.52043(17) 0.168(5) Uani 0.75 4 d . . .
O10 O 0.1702(8) 0.4843(6) 0.5605(3) 0.153(4) Uani 0.75 4 d . . .
O11 O 0.2811(4) 0.3363(6) 0.57263(14) 0.096(2) Uani 0.75 4 d . . .
O12 O 0.75 0.8153(12) 0.25 0.211(6) Uani 1 2 d . . .
O13 O 0.2967(16) 0.1051(9) 0.0398(4) 0.350(10) Uani 1 4 d . . .
O14 O 0.25 0.9018(12) 0.25 0.371(17) Uani 1 2 d . . .
O15 O 0.5 0.0 0.0 0.80(2) Uani 1 2 d . . .
N1 N 0.8807(2) 0.4368(2) 0.59054(8) 0.0371(5) Uani 1 4 d . . .
N2 N 0.6570(2) 0.5712(2) 0.60912(7) 0.0348(5) Uani 1 4 d . . .
N3 N 0.8070(3) 0.2403(2) 0.62022(9) 0.0447(6) Uani 1 4 d . . .
N4 N 0.6665(3) 0.3496(3) 0.55544(8) 0.0452(6) Uani 1 4 d . . .
N5 N 0.5355(3) 0.3835(2) 0.63164(8) 0.0413(6) Uani 1 4 d . . .
N6 N 0.7728(3) 0.4528(3) 0.66925(8) 0.0410(6) Uani 1 4 d . . .
C1 C 0.9178(3) 0.5559(3) 0.59613(10) 0.0394(7) Uani 1 4 d . . .
C2 C 0.8352(3) 0.6444(3) 0.57667(10) 0.0434(7) Uani 1 4 d . . .
C3 C 0.7006(3) 0.6249(3) 0.57526(9) 0.0404(7) Uani 1 4 d . . .
C4 C 0.9695(3) 0.3673(3) 0.61380(11) 0.0431(7) Uani 1 4 d . . .
C5 C 0.9240(3) 0.2495(3) 0.61998(10) 0.0399(7) Uani 1 4 d . . .
C6 C 0.7594(4) 0.1362(3) 0.62607(13) 0.0540(9) Uani 1 4 d . . .
C7 C 0.8266(4) 0.0429(3) 0.63269(14) 0.0578(10) Uani 1 4 d . . .
C8 C 1.0289(4) -0.0421(3) 0.64328(13) 0.0543(9) Uani 1 4 d . . .
C9 C 1.1481(4) -0.0299(3) 0.64444(13) 0.0560(9) Uani 1 4 d . . .
C10 C 1.1990(3) 0.0742(3) 0.63640(13) 0.0528(9) Uani 1 4 d . . .
C11 C 1.1282(3) 0.1661(3) 0.62715(11) 0.0462(8) Uani 1 4 d . . .
C12 C 1.0031(3) 0.1573(3) 0.62691(10) 0.0421(7) Uani 1 4 d . . .
C13 C 0.9520(3) 0.0505(3) 0.63452(11) 0.0458(8) Uani 1 4 d . . .
C14 C 0.8736(3) 0.4022(3) 0.55018(10) 0.0449(7) Uani 1 4 d . . .
C15 C 0.7578(3) 0.3456(3) 0.53508(10) 0.0422(7) Uani 1 4 d . . .
C16 C 0.5595(3) 0.3036(4) 0.54207(12) 0.0547(9) Uani 1 4 d . . .
C17 C 0.5423(4) 0.2515(4) 0.50802(13) 0.0631(11) Uani 1 4 d . . .
C18 C 0.6271(5) 0.1874(5) 0.45026(13) 0.0704(13) Uani 1 4 d . . .
C19 C 0.7209(5) 0.1787(5) 0.43038(13) 0.0737(14) Uani 1 4 d . . .
C20 C 0.8317(5) 0.2266(4) 0.44342(12) 0.0684(12) Uani 1 4 d . . .
C21 C 0.8462(4) 0.2825(3) 0.47746(11) 0.0537(9) Uani 1 4 d . . .
C22 C 0.7495(3) 0.2905(3) 0.49943(10) 0.0456(8) Uani 1 4 d . . .
C23 C 0.6382(4) 0.2430(4) 0.48561(11) 0.0543(9) Uani 1 4 d . . .
C24 C 0.5246(3) 0.5659(3) 0.60254(9) 0.0402(7) Uani 1 4 d . . .
C25 C 0.4759(3) 0.4793(3) 0.62812(8) 0.0385(6) Uani 1 4 d . . .
C26 C 0.4973(3) 0.2992(3) 0.65366(11) 0.0476(8) Uani 1 4 d . . .
C27 C 0.3996(3) 0.3115(3) 0.67236(11) 0.0493(8) Uani 1 4 d . . .
C28 C 0.2348(4) 0.4304(4) 0.69018(12) 0.0594(10) Uani 1 4 d . . .
C29 C 0.1775(4) 0.5320(5) 0.68711(16) 0.0765(15) Uani 1 4 d . . .
C30 C 0.2124(4) 0.6169(4) 0.66402(16) 0.0684(13) Uani 1 4 d . . .
C31 C 0.3086(4) 0.6020(3) 0.64416(12) 0.0529(9) Uani 1 4 d . . .
C32 C 0.3733(3) 0.4999(3) 0.64686(9) 0.0414(7) Uani 1 4 d . . .
C33 C 0.3356(3) 0.4121(3) 0.67005(10) 0.0444(8) Uani 1 4 d . . .
C34 C 0.6968(3) 0.6329(3) 0.64457(9) 0.0378(6) Uani 1 4 d . . .
C35 C 0.7705(3) 0.5631(3) 0.67398(8) 0.0370(6) Uani 1 4 d . . .
C36 C 0.8320(4) 0.3876(3) 0.69709(11) 0.0519(9) Uani 1 4 d . . .
C37 C 0.8931(4) 0.4314(4) 0.72893(10) 0.0566(10) Uani 1 4 d . . .
C38 C 0.9704(4) 0.6009(5) 0.76422(12) 0.0732(15) Uani 1 4 d . . .
C39 C 0.9757(5) 0.7116(6) 0.76704(15) 0.0874(19) Uani 1 4 d . . .
C40 C 0.9113(5) 0.7814(5) 0.73984(16) 0.0842(17) Uani 1 4 d . . .
C41 C 0.8423(4) 0.7353(4) 0.70990(12) 0.0602(10) Uani 1 4 d . . .
C42 C 0.8351(3) 0.6169(3) 0.70596(9) 0.0440(8) Uani 1 4 d . . .
C43 C 0.8986(3) 0.5480(4) 0.73347(9) 0.0518(9) Uani 1 4 d . . .
C44 C 0.6182(19) 0.8640(13) 0.2367(3) 0.252(10) Uani 1 4 d . . .
C45 C 0.6824(13) 0.9844(11) 0.2501(4) 0.216(9) Uani 1 4 d . . .
C46 C 0.221(2) 0.0333(12) 0.0280(8) 0.43(2) Uani 1 4 d . . .
C47 C 0.161(2) 0.8458(14) 0.2266(7) 0.150(8) Uani 0.5 4 d . . .
H1 H 0.83013 0.79906 0.58515 0.0642 Uiso 1 4 calc R . .
H1A H 0.9974 0.5648 0.58721 0.0473 Uiso 1 4 calc R . .
H1B H 0.92718 0.57175 0.62358 0.0473 Uiso 1 4 calc R . .
H2 H 0.85401 0.64994 0.54997 0.0520 Uiso 1 4 calc R . .
H3A H 0.66005 0.69852 0.57109 0.0485 Uiso 1 4 calc R . .
H3B H 0.6751 0.57732 0.55301 0.0485 Uiso 1 4 calc R . .
H4A H 0.98992 0.40417 0.63859 0.0517 Uiso 1 4 calc R . .
H4B H 1.04322 0.36247 0.60119 0.0517 Uiso 1 4 calc R . .
H6 H 0.67519 0.12962 0.62542 0.0648 Uiso 1 4 calc R . .
H7 H 0.78962 -0.02767 0.6361 0.0693 Uiso 1 4 calc R . .
H8 H 0.99635 -0.11352 0.64839 0.0652 Uiso 1 4 calc R . .
H9 H 1.19861 -0.0926 0.6508 0.0672 Uiso 1 4 calc R . .
H10 H 1.28327 0.08087 0.6374 0.0633 Uiso 1 4 calc R . .
H11 H 1.16314 0.23541 0.62092 0.0554 Uiso 1 4 calc R . .
H14A H 0.94035 0.35004 0.54715 0.0539 Uiso 1 4 calc R . .
H14B H 0.88463 0.46972 0.53466 0.0539 Uiso 1 4 calc R . .
H16 H 0.49497 0.30817 0.55702 0.0657 Uiso 1 4 calc R . .
H17 H 0.46636 0.22079 0.49924 0.0757 Uiso 1 4 calc R . .
H18 H 0.55244 0.15588 0.44052 0.0845 Uiso 1 4 calc R . .
H19 H 0.71225 0.13934 0.40701 0.0884 Uiso 1 4 calc R . .
H20 H 0.89677 0.22035 0.42876 0.0821 Uiso 1 4 calc R . .
H21 H 0.92097 0.31569 0.48617 0.0644 Uiso 1 4 calc R . .
H24A H 0.49974 0.54606 0.57583 0.0482 Uiso 1 4 calc R . .
H24B H 0.49094 0.64081 0.6074 0.0482 Uiso 1 4 calc R . .
H26 H 0.5403 0.23029 0.65588 0.0571 Uiso 1 4 calc R . .
H27 H 0.37474 0.25111 0.68712 0.0592 Uiso 1 4 calc R . .
H28 H 0.20777 0.37266 0.70557 0.0713 Uiso 1 4 calc R . .
H29 H 0.11192 0.54468 0.70116 0.0918 Uiso 1 4 calc R . .
H30 H 0.16943 0.68578 0.66195 0.0821 Uiso 1 4 calc R . .
H31 H 0.33186 0.66076 0.62846 0.0634 Uiso 1 4 calc R . .
H34A H 0.6255 0.66111 0.6555 0.0454 Uiso 1 4 calc R . .
H34B H 0.74435 0.69899 0.63836 0.0454 Uiso 1 4 calc R . .
H36 H 0.83032 0.30813 0.69403 0.0622 Uiso 1 4 calc R . .
H37 H 0.93159 0.38312 0.74779 0.0679 Uiso 1 4 calc R . .
H38 H 1.01479 0.5557 0.78282 0.0879 Uiso 1 4 calc R . .
H39 H 1.02371 0.74493 0.78772 0.1049 Uiso 1 4 calc R . .
H40 H 0.91611 0.86089 0.74244 0.1011 Uiso 1 4 calc R . .
H41 H 0.79911 0.78264 0.69169 0.0722 Uiso 1 4 calc R . .
H44A H 0.55528 0.83864 0.25201 0.3019 Uiso 1 4 calc R . .
H44B H 0.59256 0.85789 0.20925 0.3019 Uiso 1 4 calc R . .
H45A H 0.64765 1.04494 0.23324 0.2587 Uiso 1 4 calc R . .
H45B H 0.66381 1.00198 0.27603 0.2587 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N1 2.214(3) yes . .
Zn1 N2 2.176(3) yes . .
Zn1 N3 2.140(3) yes . .
Zn1 N4 2.116(3) yes . .
Zn1 N5 2.155(3) yes . .
Zn1 N6 2.168(3) yes . .
Cl1 O2 1.394(4) yes . .
Cl1 O3 1.511(12) yes . .
Cl1 O4 1.352(6) yes . .
Cl1 O5 1.399(5) yes . .
Cl1 O6 1.446(15) yes . .
Cl2 O7 1.406(5) yes . .
Cl2 O8 1.43(2) yes . .
Cl2 O9 1.325(6) yes . .
Cl2 O10 1.471(9) yes . .
Cl2 O11 1.359(5) yes . .
O1 C2 1.407(4) yes . .
O8 O9 1.42(3) yes . .
O12 C44 1.61(2) yes . .
O12 C44 1.61(2) yes . 2_655
O13 C46 1.24(3) yes . .
O14 C47 1.40(2) yes . .
O14 C47 1.40(2) yes . 2_555
N1 C1 1.483(4) yes . .
N1 C4 1.478(4) yes . .
N1 C14 1.489(5) yes . .
N2 C3 1.496(4) yes . .
N2 C24 1.485(4) yes . .
N2 C34 1.485(4) yes . .
N3 C5 1.324(4) yes . .
N3 C6 1.373(5) yes . .
N4 C15 1.325(5) yes . .
N4 C16 1.360(5) yes . .
N5 C25 1.321(4) yes . .
N5 C26 1.372(5) yes . .
N6 C35 1.322(4) yes . .
N6 C36 1.372(5) yes . .
C1 C2 1.520(5) yes . .
C2 C3 1.530(5) yes . .
C4 C5 1.515(5) yes . .
C5 C12 1.417(5) yes . .
C6 C7 1.349(5) yes . .
C7 C13 1.410(6) yes . .
C8 C9 1.347(6) yes . .
C8 C13 1.414(5) yes . .
C9 C10 1.406(6) yes . .
C10 C11 1.370(5) yes . .
C11 C12 1.413(5) yes . .
C12 C13 1.433(5) yes . .
C14 C15 1.512(5) yes . .
C15 C22 1.423(5) yes . .
C16 C17 1.357(6) yes . .
C17 C23 1.418(6) yes . .
C18 C19 1.342(8) yes . .
C18 C23 1.416(6) yes . .
C19 C20 1.403(8) yes . .
C20 C21 1.377(6) yes . .
C21 C22 1.415(6) yes . .
C22 C23 1.413(5) yes . .
C24 C25 1.518(5) yes . .
C25 C32 1.420(5) yes . .
C26 C27 1.357(6) yes . .
C27 C33 1.394(5) yes . .
C28 C29 1.367(7) yes . .
C28 C33 1.427(6) yes . .
C29 C30 1.386(8) yes . .
C30 C31 1.371(7) yes . .
C31 C32 1.413(5) yes . .
C32 C33 1.425(5) yes . .
C34 C35 1.510(4) yes . .
C35 C42 1.432(4) yes . .
C36 C37 1.363(5) yes . .
C37 C43 1.395(7) yes . .
C38 C39 1.321(9) yes . .
C38 C43 1.432(6) yes . .
C39 C40 1.413(8) yes . .
C40 C41 1.362(7) yes . .
C41 C42 1.416(6) yes . .
C42 C43 1.409(5) yes . .
C44 C45 1.65(2) yes . .
C45 C45 1.53(2) yes . 2_655
O1 H1 0.840 no . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2 1.000 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Zn1 N2 90.49(10) yes . . .
N1 Zn1 N3 77.65(11) yes . . .
N1 Zn1 N4 80.22(11) yes . . .
N1 Zn1 N5 170.24(10) yes . . .
N1 Zn1 N6 93.23(11) yes . . .
N2 Zn1 N3 165.25(10) yes . . .
N2 Zn1 N4 98.99(11) yes . . .
N2 Zn1 N5 79.91(10) yes . . .
N2 Zn1 N6 79.06(10) yes . . .
N3 Zn1 N4 87.73(12) yes . . .
N3 Zn1 N5 112.11(11) yes . . .
N3 Zn1 N6 92.74(11) yes . . .
N4 Zn1 N5 99.38(11) yes . . .
N4 Zn1 N6 173.19(11) yes . . .
N5 Zn1 N6 86.75(11) yes . . .
O2 Cl1 O3 102.4(4) yes . . .
O2 Cl1 O4 114.6(3) yes . . .
O2 Cl1 O5 115.1(3) yes . . .
O2 Cl1 O6 106.8(7) yes . . .
O3 Cl1 O4 90.2(5) yes . . .
O3 Cl1 O5 83.7(5) yes . . .
O3 Cl1 O6 150.6(8) yes . . .
O4 Cl1 O5 130.1(3) yes . . .
O4 Cl1 O6 81.2(7) yes . . .
O5 Cl1 O6 80.7(7) yes . . .
O7 Cl2 O8 107.9(13) yes . . .
O7 Cl2 O9 111.0(4) yes . . .
O7 Cl2 O10 108.6(4) yes . . .
O7 Cl2 O11 113.4(3) yes . . .
O8 Cl2 O9 61.9(14) yes . . .
O8 Cl2 O10 138.7(15) yes . . .
O8 Cl2 O11 82.4(10) yes . . .
O9 Cl2 O10 87.2(6) yes . . .
O9 Cl2 O11 129.5(6) yes . . .
O10 Cl2 O11 100.2(5) yes . . .
Cl2 O8 O9 55.3(10) yes . . .
Cl2 O9 O8 62.9(12) yes . . .
C44 O12 C44 138.0(12) yes . . 2_655
C47 O14 C47 123.3(15) yes . . 2_555
Zn1 N1 C1 114.1(2) yes . . .
Zn1 N1 C4 103.6(2) yes . . .
Zn1 N1 C14 109.2(2) yes . . .
C1 N1 C4 107.1(2) yes . . .
C1 N1 C14 112.1(3) yes . . .
C4 N1 C14 110.3(3) yes . . .
Zn1 N2 C3 110.2(2) yes . . .
Zn1 N2 C24 103.5(2) yes . . .
Zn1 N2 C34 111.66(18) yes . . .
C3 N2 C24 107.8(2) yes . . .
C3 N2 C34 112.3(3) yes . . .
C24 N2 C34 110.9(3) yes . . .
Zn1 N3 C5 115.0(2) yes . . .
Zn1 N3 C6 126.2(2) yes . . .
C5 N3 C6 118.7(3) yes . . .
Zn1 N4 C15 115.2(2) yes . . .
Zn1 N4 C16 122.8(3) yes . . .
C15 N4 C16 120.4(3) yes . . .
Zn1 N5 C25 112.8(2) yes . . .
Zn1 N5 C26 125.6(2) yes . . .
C25 N5 C26 119.6(3) yes . . .
Zn1 N6 C35 115.0(2) yes . . .
Zn1 N6 C36 125.0(2) yes . . .
C35 N6 C36 118.9(3) yes . . .
N1 C1 C2 116.7(3) yes . . .
O1 C2 C1 104.4(3) yes . . .
O1 C2 C3 112.8(3) yes . . .
C1 C2 C3 117.7(3) yes . . .
N2 C3 C2 116.9(3) yes . . .
N1 C4 C5 112.3(3) yes . . .
N3 C5 C4 115.5(3) yes . . .
N3 C5 C12 122.9(3) yes . . .
C4 C5 C12 121.5(3) yes . . .
N3 C6 C7 123.1(4) yes . . .
C6 C7 C13 119.7(3) yes . . .
C9 C8 C13 120.5(4) yes . . .
C8 C9 C10 121.2(4) yes . . .
C9 C10 C11 120.7(4) yes . . .
C10 C11 C12 119.7(3) yes . . .
C5 C12 C11 123.5(3) yes . . .
C5 C12 C13 117.3(3) yes . . .
C11 C12 C13 119.1(3) yes . . .
C7 C13 C8 123.2(3) yes . . .
C7 C13 C12 118.1(3) yes . . .
C8 C13 C12 118.8(3) yes . . .
N1 C14 C15 114.6(3) yes . . .
N4 C15 C14 118.8(3) yes . . .
N4 C15 C22 121.9(3) yes . . .
C14 C15 C22 119.3(3) yes . . .
N4 C16 C17 121.9(4) yes . . .
C16 C17 C23 119.6(4) yes . . .
C19 C18 C23 120.6(5) yes . . .
C18 C19 C20 121.3(4) yes . . .
C19 C20 C21 120.1(5) yes . . .
C20 C21 C22 119.8(4) yes . . .
C15 C22 C21 123.2(3) yes . . .
C15 C22 C23 117.5(3) yes . . .
C21 C22 C23 119.3(3) yes . . .
C17 C23 C18 122.5(4) yes . . .
C17 C23 C22 118.6(4) yes . . .
C18 C23 C22 118.9(4) yes . . .
N2 C24 C25 111.0(3) yes . . .
N5 C25 C24 115.3(3) yes . . .
N5 C25 C32 122.5(3) yes . . .
C24 C25 C32 122.3(3) yes . . .
N5 C26 C27 121.8(3) yes . . .
C26 C27 C33 120.4(4) yes . . .
C29 C28 C33 119.4(4) yes . . .
C28 C29 C30 121.8(5) yes . . .
C29 C30 C31 120.4(4) yes . . .
C30 C31 C32 120.5(4) yes . . .
C25 C32 C31 123.9(3) yes . . .
C25 C32 C33 117.2(3) yes . . .
C31 C32 C33 118.9(3) yes . . .
C27 C33 C28 122.5(4) yes . . .
C27 C33 C32 118.4(3) yes . . .
C28 C33 C32 119.0(3) yes . . .
N2 C34 C35 114.2(3) yes . . .
N6 C35 C34 118.2(3) yes . . .
N6 C35 C42 121.9(3) yes . . .
C34 C35 C42 119.9(3) yes . . .
N6 C36 C37 123.1(4) yes . . .
C36 C37 C43 119.1(4) yes . . .
C39 C38 C43 120.8(4) yes . . .
C38 C39 C40 121.1(5) yes . . .
C39 C40 C41 120.4(5) yes . . .
C40 C41 C42 119.9(4) yes . . .
C35 C42 C41 122.7(3) yes . . .
C35 C42 C43 117.8(3) yes . . .
C41 C42 C43 119.4(3) yes . . .
C37 C43 C38 122.5(4) yes . . .
C37 C43 C42 119.0(3) yes . . .
C38 C43 C42 118.4(4) yes . . .
O12 C44 C45 82.4(11) yes . . .
C44 C45 C45 113.8(12) yes . . 2_655
C2 O1 H1 109.465 no . . .
N1 C1 H1A 108.112 no . . .
N1 C1 H1B 108.118 no . . .
C2 C1 H1A 108.116 no . . .
C2 C1 H1B 108.124 no . . .
H1A C1 H1B 107.296 no . . .
O1 C2 H2 107.133 no . . .
C1 C2 H2 107.124 no . . .
C3 C2 H2 107.130 no . . .
N2 C3 H3A 108.069 no . . .
N2 C3 H3B 108.065 no . . .
C2 C3 H3A 108.069 no . . .
C2 C3 H3B 108.080 no . . .
H3A C3 H3B 107.281 no . . .
N1 C4 H4A 109.151 no . . .
N1 C4 H4B 109.146 no . . .
C5 C4 H4A 109.163 no . . .
C5 C4 H4B 109.142 no . . .
H4A C4 H4B 107.876 no . . .
N3 C6 H6 118.451 no . . .
C7 C6 H6 118.445 no . . .
C6 C7 H7 120.147 no . . .
C13 C7 H7 120.139 no . . .
C9 C8 H8 119.761 no . . .
C13 C8 H8 119.759 no . . .
C8 C9 H9 119.426 no . . .
C10 C9 H9 119.419 no . . .
C9 C10 H10 119.670 no . . .
C11 C10 H10 119.679 no . . .
C10 C11 H11 120.126 no . . .
C12 C11 H11 120.131 no . . .
N1 C14 H14A 108.614 no . . .
N1 C14 H14B 108.616 no . . .
C15 C14 H14A 108.609 no . . .
C15 C14 H14B 108.607 no . . .
H14A C14 H14B 107.555 no . . .
N4 C16 H16 119.022 no . . .
C17 C16 H16 119.032 no . . .
C16 C17 H17 120.205 no . . .
C23 C17 H17 120.204 no . . .
C19 C18 H18 119.688 no . . .
C23 C18 H18 119.706 no . . .
C18 C19 H19 119.376 no . . .
C20 C19 H19 119.351 no . . .
C19 C20 H20 119.981 no . . .
C21 C20 H20 119.949 no . . .
C20 C21 H21 120.091 no . . .
C22 C21 H21 120.092 no . . .
N2 C24 H24A 109.439 no . . .
N2 C24 H24B 109.428 no . . .
C25 C24 H24A 109.442 no . . .
C25 C24 H24B 109.429 no . . .
H24A C24 H24B 108.043 no . . .
N5 C26 H26 119.114 no . . .
C27 C26 H26 119.105 no . . .
C26 C27 H27 119.793 no . . .
C33 C27 H27 119.792 no . . .
C29 C28 H28 120.301 no . . .
C33 C28 H28 120.306 no . . .
C28 C29 H29 119.137 no . . .
C30 C29 H29 119.109 no . . .
C29 C30 H30 119.798 no . . .
C31 C30 H30 119.787 no . . .
C30 C31 H31 119.737 no . . .
C32 C31 H31 119.748 no . . .
N2 C34 H34A 108.707 no . . .
N2 C34 H34B 108.715 no . . .
C35 C34 H34A 108.717 no . . .
C35 C34 H34B 108.716 no . . .
H34A C34 H34B 107.628 no . . .
N6 C36 H36 118.457 no . . .
C37 C36 H36 118.466 no . . .
C36 C37 H37 120.425 no . . .
C43 C37 H37 120.426 no . . .
C39 C38 H38 119.586 no . . .
C43 C38 H38 119.592 no . . .
C38 C39 H39 119.425 no . . .
C40 C39 H39 119.428 no . . .
C39 C40 H40 119.825 no . . .
C41 C40 H40 119.803 no . . .
C40 C41 H41 120.056 no . . .
C42 C41 H41 120.061 no . . .
O12 C44 H44A 114.891 no . . .
O12 C44 H44B 114.908 no . . .
C45 C44 H44A 114.901 no . . .
C45 C44 H44B 114.900 no . . .
H44A C44 H44B 111.970 no . . .
C44 C45 H45A 108.811 no . . .
C44 C45 H45B 108.800 no . . .
C45 C45 H45A 108.816 no 2_655 . .
C45 C45 H45B 108.785 no 2_655 . .
H45A C45 H45B 107.677 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Zn1 N2 C3 35.61(14) no . . . .
N1 Zn1 N2 C24 150.66(14) no . . . .
N1 Zn1 N2 C34 -89.94(16) no . . . .
N2 Zn1 N1 C1 22.84(16) no . . . .
N2 Zn1 N1 C4 138.98(14) no . . . .
N2 Zn1 N1 C14 -103.52(15) no . . . .
N1 Zn1 N3 C5 19.43(19) no . . . .
N1 Zn1 N3 C6 -162.4(3) no . . . .
N3 Zn1 N1 C1 -148.32(18) no . . . .
N3 Zn1 N1 C4 -32.19(14) no . . . .
N3 Zn1 N1 C14 85.31(16) no . . . .
N1 Zn1 N4 C15 11.43(19) no . . . .
N1 Zn1 N4 C16 177.4(2) no . . . .
N4 Zn1 N1 C1 121.88(17) no . . . .
N4 Zn1 N1 C4 -121.99(16) no . . . .
N4 Zn1 N1 C14 -4.49(15) no . . . .
N1 Zn1 N6 C35 79.16(19) no . . . .
N1 Zn1 N6 C36 -88.7(2) no . . . .
N6 Zn1 N1 C1 -56.23(17) no . . . .
N6 Zn1 N1 C4 59.91(15) no . . . .
N6 Zn1 N1 C14 177.41(15) no . . . .
N2 Zn1 N4 C15 100.4(2) no . . . .
N2 Zn1 N4 C16 -93.7(2) no . . . .
N4 Zn1 N2 C3 -44.57(16) no . . . .
N4 Zn1 N2 C24 70.49(15) no . . . .
N4 Zn1 N2 C34 -170.12(15) no . . . .
N2 Zn1 N5 C25 7.24(16) no . . . .
N2 Zn1 N5 C26 -156.9(2) no . . . .
N5 Zn1 N2 C3 -142.58(15) no . . . .
N5 Zn1 N2 C24 -27.53(13) no . . . .
N5 Zn1 N2 C34 91.87(16) no . . . .
N2 Zn1 N6 C35 -10.71(18) no . . . .
N2 Zn1 N6 C36 -178.5(2) no . . . .
N6 Zn1 N2 C3 128.81(15) no . . . .
N6 Zn1 N2 C24 -116.14(15) no . . . .
N6 Zn1 N2 C34 3.26(15) no . . . .
N3 Zn1 N4 C15 -66.4(2) no . . . .
N3 Zn1 N4 C16 99.5(2) no . . . .
N4 Zn1 N3 C5 99.9(2) no . . . .
N4 Zn1 N3 C6 -81.9(2) no . . . .
N3 Zn1 N5 C25 178.33(16) no . . . .
N3 Zn1 N5 C26 14.2(2) no . . . .
N5 Zn1 N3 C5 -160.89(18) no . . . .
N5 Zn1 N3 C6 17.3(3) no . . . .
N3 Zn1 N6 C35 156.94(19) no . . . .
N3 Zn1 N6 C36 -10.9(2) no . . . .
N6 Zn1 N3 C5 -73.3(2) no . . . .
N6 Zn1 N3 C6 104.9(2) no . . . .
N4 Zn1 N5 C25 -90.31(18) no . . . .
N4 Zn1 N5 C26 105.6(2) no . . . .
N5 Zn1 N4 C15 -178.46(19) no . . . .
N5 Zn1 N4 C16 -12.5(2) no . . . .
N5 Zn1 N6 C35 -91.06(19) no . . . .
N5 Zn1 N6 C36 101.1(2) no . . . .
N6 Zn1 N5 C25 86.70(18) no . . . .
N6 Zn1 N5 C26 -77.4(2) no . . . .
O7 Cl2 O8 O9 -104.7(8) no . . . .
O7 Cl2 O9 O8 99.7(4) no . . . .
O8 Cl2 O9 O8 0.0(13) no . . . .
O9 Cl2 O8 O9 -0.0(3) no . . . .
O10 Cl2 O8 O9 46.2(16) no . . . .
O11 Cl2 O8 O9 143.0(8) no . . . .
O10 Cl2 O9 O8 -151.5(4) no . . . .
O11 Cl2 O9 O8 -50.6(5) no . . . .
Cl2 O8 O9 Cl2 0.00(5) no . . . .
C44 O12 C44 C45 -8.6(11) no . . 2_655 2_655
C44 O12 C44 C45 -8.6(11) no 2_655 . . .
Zn1 N1 C1 C2 -62.4(3) no . . . .
Zn1 N1 C4 C5 42.0(3) no . . . .
Zn1 N1 C14 C15 -1.9(3) no . . . .
C1 N1 C4 C5 162.9(3) no . . . .
C4 N1 C1 C2 -176.4(3) no . . . .
C1 N1 C14 C15 -129.4(3) no . . . .
C14 N1 C1 C2 62.5(4) no . . . .
C4 N1 C14 C15 111.3(3) no . . . .
C14 N1 C4 C5 -74.8(3) no . . . .
Zn1 N2 C3 C2 -70.6(3) no . . . .
Zn1 N2 C24 C25 43.8(2) no . . . .
Zn1 N2 C34 C35 3.5(3) no . . . .
C3 N2 C24 C25 160.5(2) no . . . .
C24 N2 C3 C2 177.1(2) no . . . .
C3 N2 C34 C35 -120.9(3) no . . . .
C34 N2 C3 C2 54.6(3) no . . . .
C24 N2 C34 C35 118.4(3) no . . . .
C34 N2 C24 C25 -76.1(3) no . . . .
Zn1 N3 C5 C4 -1.0(4) no . . . .
Zn1 N3 C5 C12 175.9(2) no . . . .
Zn1 N3 C6 C7 -176.2(2) no . . . .
C5 N3 C6 C7 2.0(6) no . . . .
C6 N3 C5 C4 -179.3(3) no . . . .
C6 N3 C5 C12 -2.5(5) no . . . .
Zn1 N4 C15 C14 -16.3(4) no . . . .
Zn1 N4 C15 C22 164.1(2) no . . . .
Zn1 N4 C16 C17 -164.5(2) no . . . .
C15 N4 C16 C17 0.7(6) no . . . .
C16 N4 C15 C14 177.3(3) no . . . .
C16 N4 C15 C22 -2.2(5) no . . . .
Zn1 N5 C25 C24 15.9(3) no . . . .
Zn1 N5 C25 C32 -164.16(18) no . . . .
Zn1 N5 C26 C27 162.6(2) no . . . .
C25 N5 C26 C27 -0.5(5) no . . . .
C26 N5 C25 C24 -178.9(3) no . . . .
C26 N5 C25 C32 1.0(4) no . . . .
Zn1 N6 C35 C34 16.2(3) no . . . .
Zn1 N6 C35 C42 -164.07(19) no . . . .
Zn1 N6 C36 C37 164.7(2) no . . . .
C35 N6 C36 C37 -2.7(5) no . . . .
C36 N6 C35 C34 -175.2(3) no . . . .
C36 N6 C35 C42 4.6(5) no . . . .
N1 C1 C2 O1 164.0(3) no . . . .
N1 C1 C2 C3 38.1(4) no . . . .
O1 C2 C3 N2 -85.1(3) no . . . .
C1 C2 C3 N2 36.6(4) no . . . .
N1 C4 C5 N3 -29.7(4) no . . . .
N1 C4 C5 C12 153.4(3) no . . . .
N3 C5 C12 C11 -179.3(3) no . . . .
N3 C5 C12 C13 -0.1(5) no . . . .
C4 C5 C12 C11 -2.6(5) no . . . .
C4 C5 C12 C13 176.6(3) no . . . .
N3 C6 C7 C13 1.2(7) no . . . .
C6 C7 C13 C8 176.6(4) no . . . .
C6 C7 C13 C12 -3.7(6) no . . . .
C9 C8 C13 C7 179.7(4) no . . . .
C9 C8 C13 C12 0.0(6) no . . . .
C13 C8 C9 C10 -1.1(7) no . . . .
C8 C9 C10 C11 0.0(7) no . . . .
C9 C10 C11 C12 2.1(6) no . . . .
C10 C11 C12 C5 176.0(3) no . . . .
C10 C11 C12 C13 -3.1(5) no . . . .
C5 C12 C13 C7 3.2(5) no . . . .
C5 C12 C13 C8 -177.1(3) no . . . .
C11 C12 C13 C7 -177.6(3) no . . . .
C11 C12 C13 C8 2.1(5) no . . . .
N1 C14 C15 N4 12.1(4) no . . . .
N1 C14 C15 C22 -168.3(3) no . . . .
N4 C15 C22 C21 -178.4(3) no . . . .
N4 C15 C22 C23 2.2(5) no . . . .
C14 C15 C22 C21 2.1(5) no . . . .
C14 C15 C22 C23 -177.3(3) no . . . .
N4 C16 C17 C23 0.7(7) no . . . .
C16 C17 C23 C18 178.4(4) no . . . .
C16 C17 C23 C22 -0.6(6) no . . . .
C19 C18 C23 C17 -178.2(4) no . . . .
C19 C18 C23 C22 0.8(7) no . . . .
C23 C18 C19 C20 -1.6(7) no . . . .
C18 C19 C20 C21 0.9(7) no . . . .
C19 C20 C21 C22 0.7(6) no . . . .
C20 C21 C22 C15 179.2(3) no . . . .
C20 C21 C22 C23 -1.5(5) no . . . .
C15 C22 C23 C17 -0.8(5) no . . . .
C15 C22 C23 C18 -179.8(3) no . . . .
C21 C22 C23 C17 179.8(3) no . . . .
C21 C22 C23 C18 0.8(5) no . . . .
N2 C24 C25 N5 -42.4(3) no . . . .
N2 C24 C25 C32 137.7(3) no . . . .
N5 C25 C32 C31 179.0(3) no . . . .
N5 C25 C32 C33 -0.1(4) no . . . .
C24 C25 C32 C31 -1.1(4) no . . . .
C24 C25 C32 C33 179.8(2) no . . . .
N5 C26 C27 C33 -0.8(5) no . . . .
C26 C27 C33 C28 -177.9(3) no . . . .
C26 C27 C33 C32 1.7(5) no . . . .
C29 C28 C33 C27 178.9(4) no . . . .
C29 C28 C33 C32 -0.7(6) no . . . .
C33 C28 C29 C30 1.9(7) no . . . .
C28 C29 C30 C31 -1.7(7) no . . . .
C29 C30 C31 C32 0.1(7) no . . . .
C30 C31 C32 C25 -178.0(3) no . . . .
C30 C31 C32 C33 1.1(5) no . . . .
C25 C32 C33 C27 -1.2(4) no . . . .
C25 C32 C33 C28 178.4(2) no . . . .
C31 C32 C33 C27 179.6(3) no . . . .
C31 C32 C33 C28 -0.8(5) no . . . .
N2 C34 C35 N6 -13.2(4) no . . . .
N2 C34 C35 C42 167.0(2) no . . . .
N6 C35 C42 C41 174.4(3) no . . . .
N6 C35 C42 C43 -2.4(5) no . . . .
C34 C35 C42 C41 -5.9(5) no . . . .
C34 C35 C42 C43 177.3(3) no . . . .
N6 C36 C37 C43 -1.3(6) no . . . .
C36 C37 C43 C38 -173.7(3) no . . . .
C36 C37 C43 C42 3.5(6) no . . . .
C39 C38 C43 C37 178.2(4) no . . . .
C39 C38 C43 C42 1.0(6) no . . . .
C43 C38 C39 C40 -0.2(8) no . . . .
C38 C39 C40 C41 -0.2(8) no . . . .
C39 C40 C41 C42 -0.1(8) no . . . .
C40 C41 C42 C35 -175.9(4) no . . . .
C40 C41 C42 C43 0.8(6) no . . . .
C35 C42 C43 C37 -1.7(5) no . . . .
C35 C42 C43 C38 175.6(3) no . . . .
C41 C42 C43 C37 -178.6(3) no . . . .
C41 C42 C43 C38 -1.3(5) no . . . .
O12 C44 C45 C45 23.6(10) no . . . 2_655
C44 C45 C45 C44 -37.2(15) no . . 2_655 2_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 C2 3.580(4) no . .
O1 N2 3.277(4) no . .
O1 C34 3.108(5) no . .
O12 C45 2.150(19) no . 2_655
N1 C3 3.027(4) no . .
N2 C1 3.032(4) no . .
N3 C13 2.799(4) no . .
N3 C14 3.303(5) no . .
N3 C15 3.271(5) no . .
N3 C36 3.235(5) no . .
N4 C3 3.360(5) no . .
N4 C23 2.778(5) no . .
N4 C24 3.547(5) no . .
N5 C16 3.369(5) no . .
N5 C33 2.785(5) no . .
N5 C34 3.479(4) no . .
N5 C35 3.598(4) no . .
N6 C1 3.452(5) no . .
N6 C4 3.291(5) no . .
N6 C5 3.534(4) no . .
N6 C25 3.513(4) no . .
N6 C26 3.591(5) no . .
N6 C43 2.792(4) no . .
C1 C34 3.315(5) no . .
C1 C35 3.390(5) no . .
C2 C14 3.075(5) no . .
C2 C34 3.025(5) no . .
C3 C14 3.463(5) no . .
C3 C35 3.593(4) no . .
C4 C11 2.992(5) no . .
C4 C15 3.482(5) no . .
C4 C36 3.507(6) no . .
C5 C7 2.747(5) no . .
C5 C14 3.079(5) no . .
C5 C15 3.562(5) no . .
C5 C36 3.457(5) no . .
C6 C12 2.755(5) no . .
C8 C11 2.801(5) no . .
C9 C12 2.788(5) no . .
C10 C13 2.791(5) no . .
C14 C21 2.941(5) no . .
C15 C17 2.749(5) no . .
C16 C22 2.766(6) no . .
C18 C21 2.789(7) no . .
C19 C22 2.783(6) no . .
C20 C23 2.791(7) no . .
C24 C31 3.020(6) no . .
C24 C35 3.546(4) no . .
C25 C27 2.740(5) no . .
C25 C34 3.089(5) no . .
C26 C32 2.761(5) no . .
C28 C31 2.800(6) no . .
C29 C32 2.790(6) no . .
C30 C33 2.798(6) no . .
C34 C41 2.955(5) no . .
C35 C37 2.754(5) no . .
C36 C42 2.743(5) no . .
C38 C41 2.785(6) no . .
C39 C42 2.782(6) no . .
C40 C43 2.785(8) no . .
O1 O13 2.706(12) no . 4_565
O1 C8 3.431(5) no . 1_565
O2 C9 3.356(6) no . 1_455
O2 C19 3.382(6) no . 3_656
O2 C31 3.350(6) no . 1_545
O2 C39 3.324(7) no . 2_646
O3 C7 3.360(9) no . .
O3 C18 3.448(12) no . 3_656
O3 C34 3.199(9) no . 1_545
O4 C6 3.296(6) no . .
O4 C10 3.425(6) no . 1_455
O4 C26 3.400(7) no . .
O5 O14 3.600(11) no . 3_666
O5 C7 3.346(7) no . .
O5 C34 3.597(6) no . 1_545
O5 C39 3.324(8) no . 2_646
O5 C40 3.360(8) no . 2_646
O5 C41 3.305(7) no . 1_545
O5 C47 3.411(19) no . 4_565
O6 O14 3.517(17) no . 3_666
O6 C26 3.467(13) no . .
O6 C45 3.45(2) no . 3_666
O6 C47 2.69(3) no . 4_565
O7 C3 3.512(6) no . 3_666
O7 C15 3.252(6) no . 3_666
O7 C16 3.220(6) no . .
O7 C17 3.489(6) no . .
O7 C22 3.304(6) no . 3_666
O8 O13 3.19(3) no . 2_555
O9 C2 3.535(7) no . 3_666
O9 C14 3.199(7) no . 1_455
O9 C21 3.566(8) no . 1_455
O10 N1 3.591(10) no . 1_455
O10 C1 3.352(10) no . 1_455
O10 C4 3.409(10) no . 1_455
O10 C14 3.462(9) no . 1_455
O10 C20 3.438(9) no . 3_666
O10 C21 3.080(9) no . 3_666
O10 C31 3.496(10) no . .
O11 N5 3.407(5) no . .
O11 C11 3.403(7) no . 1_455
O11 C16 3.457(6) no . .
O11 C25 3.263(6) no . .
O11 C26 3.590(6) no . .
O11 C32 3.352(6) no . .
O11 C33 3.572(6) no . .
O13 O1 2.706(12) no . 4_464
O13 O8 3.19(3) no . 2_555
O13 O15 3.090(16) no . .
O13 C2 3.263(11) no . 4_464
O14 O5 3.600(11) no . 3_666
O14 O5 3.600(11) no . 4_464
O14 O6 3.517(17) no . 3_666
O14 O6 3.517(17) no . 4_464
O15 O13 3.090(16) no . .
O15 O13 3.090(16) no . 3_655
O15 C46 3.43(3) no . .
O15 C46 3.43(3) no . 3_655
N1 O10 3.591(10) no . 1_655
N5 O11 3.407(5) no . .
C1 O10 3.352(10) no . 1_655
C2 O9 3.535(7) no . 3_666
C2 O13 3.263(11) no . 4_565
C3 O7 3.512(6) no . 3_666
C4 O10 3.409(10) no . 1_655
C6 O4 3.296(6) no . .
C7 O3 3.360(9) no . .
C7 O5 3.346(7) no . .
C8 O1 3.431(5) no . 1_545
C9 O2 3.356(6) no . 1_655
C10 O4 3.425(6) no . 1_655
C11 O11 3.403(7) no . 1_655
C14 O9 3.199(7) no . 1_655
C14 O10 3.462(9) no . 1_655
C15 O7 3.252(6) no . 3_666
C16 O7 3.220(6) no . .
C16 O11 3.457(6) no . .
C17 O7 3.489(6) no . .
C18 O3 3.448(12) no . 3_656
C19 O2 3.382(6) no . 3_656
C20 O10 3.438(9) no . 3_666
C21 O9 3.566(8) no . 1_655
C21 O10 3.080(9) no . 3_666
C22 O7 3.304(6) no . 3_666
C25 O11 3.263(6) no . .
C26 O4 3.400(7) no . .
C26 O6 3.467(13) no . .
C26 O11 3.590(6) no . .
C26 C47 3.47(2) no . 4_565
C31 O2 3.350(6) no . 1_565
C31 O10 3.496(10) no . .
C32 O11 3.352(6) no . .
C33 O11 3.572(6) no . .
C34 O3 3.199(9) no . 1_565
C34 O5 3.597(6) no . 1_565
C39 O2 3.324(7) no . 2_666
C39 O5 3.324(8) no . 2_666
C40 O5 3.360(8) no . 2_666
C40 C41 3.581(8) no . 2_656
C41 O5 3.305(7) no . 1_565
C41 C40 3.581(8) no . 2_656
C44 C47 3.54(3) no . 2_555
C45 O6 3.45(2) no . 3_666
C46 O15 3.43(3) no . .
C47 O5 3.411(19) no . 4_464
C47 O6 2.69(3) no . 4_464
C47 C26 3.47(2) no . 4_464
C47 C44 3.54(3) no . 2_555
Zn1 H1B 3.2124 no . .
Zn1 H3B 3.0299 no . .
Zn1 H4A 3.1852 no . .
Zn1 H6 3.2179 no . .
Zn1 H16 3.1324 no . .
Zn1 H24A 3.1416 no . .
Zn1 H26 3.2448 no . .
Zn1 H36 3.2265 no . .
O1 H1A 2.6022 no . .
O1 H1B 2.3614 no . .
O1 H3A 2.5091 no . .
O1 H3B 3.2274 no . .
O1 H34B 2.3046 no . .
O12 H44A 2.2212 no . 2_655
O12 H44B 2.2212 no . 2_655
O12 H45A 2.9962 no . .
O12 H45A 2.9962 no . 2_655
O12 H45B 2.6317 no . .
O12 H45B 2.6317 no . 2_655
N1 H2 2.9148 no . .
N1 H3B 3.0410 no . .
N2 H1 3.4988 no . .
N2 H1B 3.0309 no . .
N2 H2 3.3613 no . .
N3 H4A 2.8578 no . .
N3 H4B 3.1720 no . .
N3 H7 3.2439 no . .
N3 H14A 3.4082 no . .
N3 H26 3.3939 no . .
N3 H36 2.7346 no . .
N4 H3B 2.7097 no . .
N4 H14A 3.1338 no . .
N4 H14B 3.0069 no . .
N4 H17 3.2283 no . .
N4 H24A 3.1331 no . .
N5 H6 3.4213 no . .
N5 H16 2.7938 no . .
N5 H24A 2.7689 no . .
N5 H24B 3.2012 no . .
N5 H27 3.2359 no . .
N5 H34A 3.5265 no . .
N6 H1B 2.8826 no . .
N6 H4A 2.8490 no . .
N6 H34A 2.9899 no . .
N6 H34B 3.1292 no . .
N6 H37 3.2549 no . .
C1 H1 3.0641 no . .
C1 H3A 3.3949 no . .
C1 H3B 2.9942 no . .
C1 H4A 2.4339 no . .
C1 H4B 2.6937 no . .
C1 H14A 3.0321 no . .
C1 H14B 2.4087 no . .
C1 H34B 3.1044 no . .
C2 H14B 2.6548 no . .
C2 H34B 2.6084 no . .
C3 H1 2.5341 no . .
C3 H1A 3.4004 no . .
C3 H1B 2.9829 no . .
C3 H14B 3.2357 no . .
C3 H24A 2.4520 no . .
C3 H24B 2.7454 no . .
C3 H34A 3.1012 no . .
C3 H34B 2.4131 no . .
C4 H1A 2.5636 no . .
C4 H1B 2.5077 no . .
C4 H11 2.6758 no . .
C4 H14A 2.3693 no . .
C4 H14B 3.1210 no . .
C4 H36 3.4828 no . .
C5 H6 3.1699 no . .
C5 H11 2.6974 no . .
C5 H14A 2.8814 no . .
C5 H36 3.0307 no . .
C6 H26 3.0107 no . .
C6 H36 3.1999 no . .
C7 H8 2.6808 no . .
C8 H7 2.6860 no . .
C8 H10 3.2453 no . .
C9 H11 3.2706 no . .
C10 H8 3.2545 no . .
C11 H4A 3.2774 no . .
C11 H4B 2.6494 no . .
C11 H9 3.2613 no . .
C12 H4A 2.9687 no . .
C12 H4B 2.6607 no . .
C12 H7 3.3024 no . .
C12 H8 3.3105 no . .
C12 H10 3.2661 no . .
C13 H6 3.2395 no . .
C13 H9 3.2542 no . .
C13 H11 3.3146 no . .
C14 H1A 2.6470 no . .
C14 H1B 3.3026 no . .
C14 H2 2.9518 no . .
C14 H3B 3.0651 no . .
C14 H4A 3.2732 no . .
C14 H4B 2.5299 no . .
C14 H21 2.6108 no . .
C15 H3B 2.9982 no . .
C15 H16 3.1783 no . .
C15 H21 2.6956 no . .
C16 H3B 3.5086 no . .
C16 H24A 3.2219 no . .
C17 H18 2.6737 no . .
C18 H17 2.6822 no . .
C18 H20 3.2407 no . .
C19 H21 3.2675 no . .
C20 H18 3.2479 no . .
C21 H14A 2.7096 no . .
C21 H14B 3.0148 no . .
C21 H19 3.2594 no . .
C22 H14A 2.6822 no . .
C22 H14B 2.8278 no . .
C22 H17 3.2966 no . .
C22 H18 3.2943 no . .
C22 H20 3.2753 no . .
C23 H16 3.2561 no . .
C23 H19 3.2528 no . .
C23 H21 3.2993 no . .
C24 H3A 2.5399 no . .
C24 H3B 2.5848 no . .
C24 H16 3.4642 no . .
C24 H31 2.7005 no . .
C24 H34A 2.3769 no . .
C24 H34B 3.0904 no . .
C25 H16 3.2742 no . .
C25 H26 3.1778 no . .
C25 H31 2.6997 no . .
C25 H34A 2.8445 no . .
C26 H6 3.0895 no . .
C26 H16 3.4420 no . .
C27 H28 2.6795 no . .
C28 H27 2.6605 no . .
C28 H30 3.2546 no . .
C29 H31 3.2486 no . .
C30 H28 3.2604 no . .
C31 H24A 3.4912 no . .
C31 H24B 2.5995 no . .
C31 H29 3.2421 no . .
C32 H24A 3.0894 no . .
C32 H24B 2.6371 no . .
C32 H27 3.2852 no . .
C32 H28 3.3197 no . .
C32 H30 3.2748 no . .
C32 H34A 3.4123 no . .
C33 H26 3.2407 no . .
C33 H29 3.2705 no . .
C33 H31 3.3038 no . .
C34 H1 3.3695 no . .
C34 H1B 2.8750 no . .
C34 H3A 2.7185 no . .
C34 H3B 3.3103 no . .
C34 H24A 3.2822 no . .
C34 H24B 2.5407 no . .
C34 H41 2.6229 no . .
C35 H1B 2.6577 no . .
C35 H4A 3.4598 no . .
C35 H36 3.1680 no . .
C35 H41 2.6942 no . .
C36 H4A 2.8955 no . .
C37 H4A 3.5274 no . .
C37 H38 2.6754 no . .
C38 H37 2.6775 no . .
C38 H40 3.2275 no . .
C39 H41 3.2683 no . .
C40 H38 3.2397 no . .
C41 H34A 3.0728 no . .
C41 H34B 2.6963 no . .
C41 H39 3.2568 no . .
C42 H1B 3.2655 no . .
C42 H34A 2.8522 no . .
C42 H34B 2.6916 no . .
C42 H37 3.2797 no . .
C42 H38 3.2989 no . .
C42 H40 3.2648 no . .
C43 H36 3.2315 no . .
C43 H39 3.2544 no . .
C43 H41 3.2975 no . .
C44 H44B 3.5960 no . 2_655
C44 H45A 3.4781 no . 2_655
C44 H45B 3.0291 no . 2_655
C45 H44A 3.4354 no . 2_655
C45 H44B 3.1567 no . 2_655
H1 H1A 3.3580 no . .
H1 H1B 3.1669 no . .
H1 H2 2.2042 no . .
H1 H3A 2.2664 no . .
H1 H3B 3.2949 no . .
H1 H34B 2.5207 no . .
H1A H2 2.2167 no . .
H1A H4A 2.6524 no . .
H1A H4B 2.4973 no . .
H1A H14A 2.9590 no . .
H1A H14B 2.4213 no . .
H1B H2 2.8170 no . .
H1B H3B 3.5768 no . .
H1B H4A 2.1600 no . .
H1B H4B 2.9605 no . .
H1B H14B 3.3757 no . .
H1B H34B 2.6557 no . .
H2 H3A 2.4592 no . .
H2 H3B 2.2071 no . .
H2 H14B 2.2459 no . .
H2 H34B 3.5579 no . .
H3A H24A 2.5774 no . .
H3A H24B 2.5160 no . .
H3A H34A 3.1075 no . .
H3A H34B 2.4770 no . .
H3B H14B 2.8259 no . .
H3B H24A 2.2508 no . .
H3B H24B 3.0880 no . .
H3B H34B 3.3783 no . .
H4A H11 2.9162 no . .
H4A H14A 3.3061 no . .
H4A H36 3.0393 no . .
H4B H11 2.0944 no . .
H4B H14A 2.1381 no . .
H4B H14B 3.0799 no . .
H6 H7 2.2783 no . .
H6 H26 2.3001 no . .
H6 H36 3.5456 no . .
H7 H8 2.5361 no . .
H8 H9 2.2851 no . .
H9 H10 2.3429 no . .
H10 H11 2.3175 no . .
H14A H21 2.1973 no . .
H14B H21 2.5809 no . .
H16 H17 2.2958 no . .
H16 H24A 2.9040 no . .
H17 H18 2.5237 no . .
H18 H19 2.2784 no . .
H19 H20 2.3430 no . .
H20 H21 2.3273 no . .
H24A H31 3.1226 no . .
H24A H34A 3.3213 no . .
H24B H31 2.0337 no . .
H24B H34A 2.1705 no . .
H24B H34B 3.0239 no . .
H26 H27 2.2909 no . .
H26 H36 3.5198 no . .
H27 H28 2.5174 no . .
H28 H29 2.3089 no . .
H29 H30 2.3207 no . .
H30 H31 2.3139 no . .
H31 H34A 3.3413 no . .
H34A H41 2.6476 no . .
H34B H41 2.1715 no . .
H36 H37 2.2966 no . .
H37 H38 2.5256 no . .
H38 H39 2.2565 no . .
H39 H40 2.3521 no . .
H40 H41 2.3102 no . .
H44A H45A 2.7741 no . .
H44A H45B 2.4000 no . .
H44B H45A 2.4365 no . .
H44B H45B 2.9678 no . .
H44B H45B 3.2284 no . 2_655
H45A H45A 2.4759 no . 2_655
H45A H45B 2.2456 no . 2_655
H45B H45B 2.8327 no . 2_655
Cl1 H6 3.1543 no . .
Cl1 H7 3.2071 no . .
Cl1 H10 3.1950 no . 1_455
Cl1 H18 3.5352 no . 3_656
Cl1 H19 3.3223 no . 3_656
Cl1 H26 3.5403 no . .
Cl1 H34A 3.4399 no . 1_545
Cl1 H39 3.1275 no . 2_646
Cl1 H45B 3.5036 no . 3_666
Cl2 H2 3.3500 no . 3_666
Cl2 H4B 3.1823 no . 1_455
Cl2 H11 3.5466 no . 1_455
Cl2 H14A 3.3526 no . 1_455
Cl2 H14B 3.3120 no . 3_666
Cl2 H16 3.1271 no . .
O1 H7 3.2546 no . 1_565
O1 H8 2.7933 no . 1_565
O1 H20 2.8502 no . 3_766
O2 H9 2.5869 no . 1_455
O2 H10 3.0989 no . 1_455
O2 H18 3.5191 no . 3_656
O2 H19 2.6029 no . 3_656
O2 H24B 3.2882 no . 1_545
O2 H30 3.5645 no . 1_545
O2 H31 2.7424 no . 1_545
O2 H34A 3.2868 no . 1_545
O2 H39 2.4203 no . 2_646
O2 H45B 3.1419 no . 3_666
O3 H1 3.3606 no . 1_545
O3 H3A 3.0179 no . 1_545
O3 H6 3.1842 no . .
O3 H7 2.5715 no . .
O3 H18 2.6575 no . 3_656
O3 H19 3.4115 no . 3_656
O3 H24B 3.0203 no . 1_545
O3 H34A 2.7982 no . 1_545
O3 H34B 2.7735 no . 1_545
O3 H41 3.3943 no . 1_545
O4 H6 2.4265 no . .
O4 H7 3.3545 no . .
O4 H10 2.5271 no . 1_455
O4 H18 3.2920 no . 3_656
O4 H19 3.1940 no . 3_656
O4 H26 2.6692 no . .
O5 H6 3.3182 no . .
O5 H7 2.6266 no . .
O5 H34A 3.0339 no . 1_545
O5 H34B 3.2212 no . 1_545
O5 H39 2.9121 no . 2_646
O5 H40 2.9816 no . 2_646
O5 H41 2.4749 no . 1_545
O6 H6 3.1461 no . .
O6 H10 2.9790 no . 1_455
O6 H26 2.6952 no . .
O6 H27 3.1772 no . .
O6 H39 3.4818 no . 2_646
O6 H40 3.3108 no . 2_646
O6 H44A 3.0597 no . 3_666
O6 H45B 2.6419 no . 3_666
O7 H2 3.2031 no . 3_666
O7 H3B 2.6629 no . 3_666
O7 H14B 3.0219 no . 3_666
O7 H16 2.7752 no . .
O7 H17 3.2825 no . .
O7 H24A 2.9374 no . .
O8 H2 2.8751 no . 3_666
O8 H4B 3.5113 no . 1_455
O8 H11 3.4734 no . 1_455
O8 H14A 3.2659 no . 1_455
O8 H16 3.3075 no . .
O8 H17 3.2750 no . .
O8 H21 3.4144 no . 1_455
O9 H2 2.5556 no . 3_666
O9 H4B 3.1446 no . 1_455
O9 H14A 2.4534 no . 1_455
O9 H14B 3.0680 no . 1_455
O9 H14B 2.6688 no . 3_666
O9 H21 2.6287 no . 1_455
O10 H1A 2.4553 no . 1_455
O10 H4B 2.5899 no . 1_455
O10 H14A 3.0344 no . 1_455
O10 H14B 3.2520 no . 1_455
O10 H14B 3.4226 no . 3_666
O10 H21 3.0150 no . 3_666
O10 H31 3.5469 no . .
O11 H4B 2.9883 no . 1_455
O11 H11 2.5838 no . 1_455
O11 H16 2.5563 no . .
O11 H24A 3.4983 no . .
O12 H27 2.8854 no . 3_666
O12 H27 2.8854 no . 4_564
O12 H28 2.7479 no . 3_666
O12 H28 2.7479 no . 4_564
O13 H1 1.9790 no . 4_464
O13 H2 2.9948 no . 4_464
O13 H3A 3.0738 no . 4_464
O13 H7 3.5628 no . 4_454
O13 H17 3.4185 no . 2_555
O14 H36 3.3798 no . 3_666
O14 H36 3.3798 no . 4_464
O14 H40 3.4119 no . 3_676
O14 H40 3.4119 no . 4_474
O14 H44A 3.5144 no . .
O14 H44A 3.5144 no . 2_555
C1 H20 3.5545 no . 3_766
C2 H20 3.4465 no . 3_766
C3 H17 3.5811 no . 3_666
C7 H1 3.3583 no . 1_545
C8 H1 3.4392 no . 1_545
C8 H20 3.5008 no . 3_756
C8 H44B 3.2330 no . 4_565
C8 H45A 3.3318 no . 4_565
C9 H19 2.8599 no . 3_756
C9 H20 3.4474 no . 3_756
C9 H30 3.4395 no . 1_645
C9 H44B 3.1972 no . 4_565
C9 H45A 3.1694 no . 4_565
C9 H45B 3.3592 no . 3_766
C10 H19 3.1903 no . 3_756
C10 H27 3.2869 no . 1_655
C10 H44B 3.0864 no . 4_565
C10 H45B 3.4440 no . 3_766
C11 H27 3.4601 no . 1_655
C11 H44B 3.0105 no . 4_565
C12 H44B 2.9984 no . 4_565
C13 H44B 3.1365 no . 4_565
C17 H3A 3.4717 no . 3_666
C18 H3A 3.5123 no . 3_666
C18 H24A 3.5554 no . 3_666
C18 H24B 3.0893 no . 3_666
C18 H31 3.4100 no . 3_666
C19 H9 3.2898 no . 3_756
C19 H24B 3.3753 no . 3_666
C19 H31 2.8475 no . 3_666
C20 H1A 3.3939 no . 3_766
C20 H31 3.2694 no . 3_666
C21 H1A 3.5521 no . 3_766
C23 H24A 3.5673 no . 3_666
C25 H38 3.2907 no . 2_656
C26 H10 3.5450 no . 1_455
C27 H10 3.2267 no . 1_455
C27 H11 3.1911 no . 1_455
C27 H37 3.3498 no . 2_656
C27 H38 3.3994 no . 2_656
C27 H44A 3.2237 no . 3_666
C28 H4A 3.1549 no . 1_455
C28 H11 3.4152 no . 1_455
C28 H38 3.2397 no . 2_656
C29 H1B 3.4452 no . 1_455
C29 H4A 2.9901 no . 1_455
C29 H38 3.5246 no . 2_656
C30 H1A 3.5006 no . 1_455
C30 H1B 3.4141 no . 1_455
C30 H9 3.4852 no . 1_465
C30 H38 3.5016 no . 2_656
C31 H19 3.5678 no . 3_666
C31 H38 3.1418 no . 2_656
C31 H39 3.3642 no . 2_656
C32 H38 2.7562 no . 2_656
C33 H11 3.2380 no . 1_455
C33 H38 2.8176 no . 2_656
C37 H29 3.0692 no . 1_655
C38 H29 2.9735 no . 1_655
C38 H34A 3.2491 no . 2_656
C39 H29 3.5509 no . 1_655
C39 H34A 3.1600 no . 2_656
C40 H41 3.5881 no . 2_656
C40 H45A 3.3984 no . 4_575
C41 H8 3.4490 no . 1_565
C42 H29 3.2586 no . 1_655
C43 H29 2.7804 no . 1_655
C44 H27 3.0335 no . 3_666
C44 H28 3.2257 no . 4_564
C45 H40 3.5031 no . 4_474
C46 H1 3.0091 no . 4_464
C46 H17 3.1486 no . 2_555
C47 H26 2.8717 no . 4_464
C47 H27 3.5600 no . 4_464
C47 H36 3.3582 no . 3_666
C47 H36 2.9753 no . 4_464
C47 H37 3.0857 no . 3_666
C47 H44A 2.6313 no . 2_555
H1 O3 3.3606 no . 1_565
H1 O13 1.9790 no . 4_565
H1 C7 3.3583 no . 1_565
H1 C8 3.4392 no . 1_565
H1 C46 3.0091 no . 4_565
H1 H7 2.8157 no . 1_565
H1 H8 2.9525 no . 1_565
H1 H20 3.1805 no . 3_766
H1A O10 2.4553 no . 1_655
H1A C20 3.3939 no . 3_766
H1A C21 3.5521 no . 3_766
H1A C30 3.5006 no . 1_655
H1A H20 2.9010 no . 3_766
H1A H21 3.1997 no . 3_766
H1A H30 3.4288 no . 1_655
H1B C29 3.4452 no . 1_655
H1B C30 3.4141 no . 1_655
H1B H29 3.2842 no . 1_655
H1B H30 3.2126 no . 1_655
H2 Cl2 3.3500 no . 3_666
H2 O7 3.2031 no . 3_666
H2 O8 2.8751 no . 3_666
H2 O9 2.5556 no . 3_666
H2 O13 2.9948 no . 4_565
H2 H20 3.2188 no . 3_766
H2 H21 2.9983 no . 3_766
H3A O3 3.0179 no . 1_565
H3A O13 3.0738 no . 4_565
H3A C17 3.4717 no . 3_666
H3A C18 3.5123 no . 3_666
H3A H17 2.9027 no . 3_666
H3A H18 2.9457 no . 3_666
H3B O7 2.6629 no . 3_666
H3B H17 3.3309 no . 3_666
H4A C28 3.1549 no . 1_655
H4A C29 2.9901 no . 1_655
H4A H28 3.2477 no . 1_655
H4A H29 2.9932 no . 1_655
H4B Cl2 3.1823 no . 1_655
H4B O8 3.5113 no . 1_655
H4B O9 3.1446 no . 1_655
H4B O10 2.5899 no . 1_655
H4B O11 2.9883 no . 1_655
H6 Cl1 3.1543 no . .
H6 O3 3.1842 no . .
H6 O4 2.4265 no . .
H6 O5 3.3182 no . .
H6 O6 3.1461 no . .
H7 Cl1 3.2071 no . .
H7 O1 3.2546 no . 1_545
H7 O3 2.5715 no . .
H7 O4 3.3545 no . .
H7 O5 2.6266 no . .
H7 O13 3.5628 no . 4_555
H7 H1 2.8157 no . 1_545
H7 H34B 3.2900 no . 1_545
H7 H41 2.9944 no . 1_545
H8 O1 2.7933 no . 1_545
H8 C41 3.4490 no . 1_545
H8 H1 2.9525 no . 1_545
H8 H20 3.3707 no . 3_756
H8 H30 3.0844 no . 1_645
H8 H34B 3.5957 no . 1_545
H8 H40 3.5804 no . 1_545
H8 H41 3.1007 no . 1_545
H8 H45A 3.3989 no . 4_565
H9 O2 2.5869 no . 1_655
H9 C19 3.2898 no . 3_756
H9 C30 3.4852 no . 1_645
H9 H19 2.4545 no . 3_756
H9 H20 3.2879 no . 3_756
H9 H30 2.6887 no . 1_645
H9 H31 3.4272 no . 1_645
H9 H45A 3.1075 no . 4_565
H9 H45B 3.0744 no . 3_766
H10 Cl1 3.1950 no . 1_655
H10 O2 3.0989 no . 1_655
H10 O4 2.5271 no . 1_655
H10 O6 2.9790 no . 1_655
H10 C26 3.5450 no . 1_655
H10 C27 3.2267 no . 1_655
H10 H19 3.0611 no . 3_756
H10 H26 3.3984 no . 1_655
H10 H27 2.8075 no . 1_655
H10 H44B 3.5970 no . 4_565
H10 H45B 3.2287 no . 3_766
H11 Cl2 3.5466 no . 1_655
H11 O8 3.4734 no . 1_655
H11 O11 2.5838 no . 1_655
H11 C27 3.1911 no . 1_655
H11 C28 3.4152 no . 1_655
H11 C33 3.2380 no . 1_655
H11 H27 3.1657 no . 1_655
H11 H28 3.4158 no . 1_655
H11 H44B 3.5111 no . 4_565
H14A Cl2 3.3526 no . 1_655
H14A O8 3.2659 no . 1_655
H14A O9 2.4534 no . 1_655
H14A O10 3.0344 no . 1_655
H14B Cl2 3.3120 no . 3_666
H14B O7 3.0219 no . 3_666
H14B O9 3.0680 no . 1_655
H14B O9 2.6688 no . 3_666
H14B O10 3.2520 no . 1_655
H14B O10 3.4226 no . 3_666
H14B H21 3.4953 no . 3_766
H16 Cl2 3.1271 no . .
H16 O7 2.7752 no . .
H16 O8 3.3075 no . .
H16 O11 2.5563 no . .
H17 O7 3.2825 no . .
H17 O8 3.2750 no . .
H17 O13 3.4185 no . 2_555
H17 C3 3.5811 no . 3_666
H17 C46 3.1486 no . 2_555
H17 H3A 2.9027 no . 3_666
H17 H3B 3.3309 no . 3_666
H18 Cl1 3.5352 no . 3_656
H18 O2 3.5191 no . 3_656
H18 O3 2.6575 no . 3_656
H18 O4 3.2920 no . 3_656
H18 H3A 2.9457 no . 3_666
H18 H24B 2.9668 no . 3_666
H19 Cl1 3.3223 no . 3_656
H19 O2 2.6029 no . 3_656
H19 O3 3.4115 no . 3_656
H19 O4 3.1940 no . 3_656
H19 C9 2.8599 no . 3_756
H19 C10 3.1903 no . 3_756
H19 C31 3.5678 no . 3_666
H19 H9 2.4545 no . 3_756
H19 H10 3.0611 no . 3_756
H19 H24B 3.4738 no . 3_666
H19 H30 3.5873 no . 3_666
H19 H31 2.7101 no . 3_666
H20 O1 2.8502 no . 3_766
H20 C1 3.5545 no . 3_766
H20 C2 3.4465 no . 3_766
H20 C8 3.5008 no . 3_756
H20 C9 3.4474 no . 3_756
H20 H1 3.1805 no . 3_766
H20 H1A 2.9010 no . 3_766
H20 H2 3.2188 no . 3_766
H20 H8 3.3707 no . 3_756
H20 H9 3.2879 no . 3_756
H20 H30 3.4211 no . 3_666
H20 H31 3.4076 no . 3_666
H21 O8 3.4144 no . 1_655
H21 O9 2.6287 no . 1_655
H21 O10 3.0150 no . 3_666
H21 H1A 3.1997 no . 3_766
H21 H2 2.9983 no . 3_766
H21 H14B 3.4953 no . 3_766
H24A O7 2.9374 no . .
H24A O11 3.4983 no . .
H24A C18 3.5554 no . 3_666
H24A C23 3.5673 no . 3_666
H24B O2 3.2882 no . 1_565
H24B O3 3.0203 no . 1_565
H24B C18 3.0893 no . 3_666
H24B C19 3.3753 no . 3_666
H24B H18 2.9668 no . 3_666
H24B H19 3.4738 no . 3_666
H26 Cl1 3.5403 no . .
H26 O4 2.6692 no . .
H26 O6 2.6952 no . .
H26 C47 2.8717 no . 4_565
H26 H10 3.3984 no . 1_455
H27 O6 3.1772 no . .
H27 O12 2.8854 no . 3_666
H27 C10 3.2869 no . 1_455
H27 C11 3.4601 no . 1_455
H27 C44 3.0335 no . 3_666
H27 C47 3.5600 no . 4_565
H27 H10 2.8075 no . 1_455
H27 H11 3.1657 no . 1_455
H27 H37 3.3861 no . 2_656
H27 H44A 2.4654 no . 3_666
H27 H45B 3.3292 no . 3_666
H28 O12 2.7479 no . 3_666
H28 C44 3.2257 no . 4_465
H28 H4A 3.2477 no . 1_455
H28 H11 3.4158 no . 1_455
H28 H28 3.2019 no . 2_556
H28 H44A 3.5543 no . 4_465
H28 H44B 3.0406 no . 4_465
H29 C37 3.0692 no . 1_455
H29 C38 2.9735 no . 1_455
H29 C39 3.5509 no . 1_455
H29 C42 3.2586 no . 1_455
H29 C43 2.7804 no . 1_455
H29 H1B 3.2842 no . 1_455
H29 H4A 2.9932 no . 1_455
H29 H37 3.3666 no . 1_455
H29 H38 3.2242 no . 1_455
H30 O2 3.5645 no . 1_565
H30 C9 3.4395 no . 1_465
H30 H1A 3.4288 no . 1_455
H30 H1B 3.2126 no . 1_455
H30 H8 3.0844 no . 1_465
H30 H9 2.6887 no . 1_465
H30 H19 3.5873 no . 3_666
H30 H20 3.4211 no . 3_666
H31 O2 2.7424 no . 1_565
H31 O10 3.5469 no . .
H31 C18 3.4100 no . 3_666
H31 C19 2.8475 no . 3_666
H31 C20 3.2694 no . 3_666
H31 H9 3.4272 no . 1_465
H31 H19 2.7101 no . 3_666
H31 H20 3.4076 no . 3_666
H31 H39 3.3877 no . 2_656
H34A Cl1 3.4399 no . 1_565
H34A O2 3.2868 no . 1_565
H34A O3 2.7982 no . 1_565
H34A O5 3.0339 no . 1_565
H34A C38 3.2491 no . 2_656
H34A C39 3.1600 no . 2_656
H34A H38 3.1110 no . 2_656
H34A H39 2.9456 no . 2_656
H34B O3 2.7735 no . 1_565
H34B O5 3.2212 no . 1_565
H34B H7 3.2900 no . 1_565
H34B H8 3.5957 no . 1_565
H36 O14 3.3798 no . 3_666
H36 C47 3.3582 no . 3_666
H36 C47 2.9753 no . 4_565
H36 H44A 3.5441 no . 4_565
H36 H44B 3.5441 no . 4_565
H37 C27 3.3498 no . 2_656
H37 C47 3.0857 no . 3_666
H37 H27 3.3861 no . 2_656
H37 H29 3.3666 no . 1_655
H37 H44A 2.9769 no . 4_565
H38 C25 3.2907 no . 2_656
H38 C27 3.3994 no . 2_656
H38 C28 3.2397 no . 2_656
H38 C29 3.5246 no . 2_656
H38 C30 3.5016 no . 2_656
H38 C31 3.1418 no . 2_656
H38 C32 2.7562 no . 2_656
H38 C33 2.8176 no . 2_656
H38 H29 3.2242 no . 1_655
H38 H34A 3.1110 no . 2_656
H39 Cl1 3.1275 no . 2_666
H39 O2 2.4203 no . 2_666
H39 O5 2.9121 no . 2_666
H39 O6 3.4818 no . 2_666
H39 C31 3.3642 no . 2_656
H39 H31 3.3877 no . 2_656
H39 H34A 2.9456 no . 2_656
H39 H45A 3.5442 no . 4_575
H39 H45B 3.4435 no . 4_575
H40 O5 2.9816 no . 2_666
H40 O6 3.3108 no . 2_666
H40 O14 3.4119 no . 3_676
H40 C45 3.5031 no . 4_575
H40 H8 3.5804 no . 1_565
H40 H45A 2.8916 no . 4_575
H40 H45B 3.3362 no . 4_575
H41 O3 3.3943 no . 1_565
H41 O5 2.4749 no . 1_565
H41 C40 3.5881 no . 2_656
H41 H7 2.9944 no . 1_565
H41 H8 3.1007 no . 1_565
H44A O6 3.0597 no . 3_666
H44A O14 3.5144 no . .
H44A C27 3.2237 no . 3_666
H44A C47 2.6313 no . 2_555
H44A H27 2.4654 no . 3_666
H44A H28 3.5543 no . 4_564
H44A H36 3.5441 no . 4_464
H44A H37 2.9769 no . 4_464
H44B C8 3.2330 no . 4_464
H44B C9 3.1972 no . 4_464
H44B C10 3.0864 no . 4_464
H44B C11 3.0105 no . 4_464
H44B C12 2.9984 no . 4_464
H44B C13 3.1365 no . 4_464
H44B H10 3.5970 no . 4_464
H44B H11 3.5111 no . 4_464
H44B H28 3.0406 no . 4_564
H44B H36 3.5441 no . 4_464
H45A C8 3.3318 no . 4_464
H45A C9 3.1694 no . 4_464
H45A C40 3.3984 no . 4_474
H45A H8 3.3989 no . 4_464
H45A H9 3.1075 no . 4_464
H45A H39 3.5442 no . 4_474
H45A H40 2.8916 no . 4_474
H45B Cl1 3.5036 no . 3_666
H45B O2 3.1419 no . 3_666
H45B O6 2.6419 no . 3_666
H45B C9 3.3592 no . 3_766
H45B C10 3.4440 no . 3_766
H45B H9 3.0744 no . 3_766
H45B H10 3.2287 no . 3_766
H45B H27 3.3292 no . 3_666
H45B H39 3.4435 no . 4_474
H45B H40 3.3362 no . 4_474

#==============================================================================
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
O1 H1 O13 . . 4_565 2.706(12) 0.840 1.979 144.3 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
#==============================================================================
####################################################################### 
# 
# 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_1isoHTQHPNZn2
_database_code_depnum_ccdc_archive 'CCDC 1436160'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C49 H46 Cl2 N8 O11 Zn2'
_chemical_formula_moiety         'C49 H46 Cl2 N8 O11 Zn2'
_chemical_formula_weight         1124.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   18.4865(6)
_cell_length_b                   12.3565(3)
_cell_length_c                   21.1884(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.6176(17)
_cell_angle_gamma                90.0000
_cell_volume                     4835.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11835
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312.00
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.910

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            36968
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11000
_reflns_number_gt                8970
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1693
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11000
_refine_ls_number_parameters     649
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0878P)²+6.2547P] 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         1.400
_refine_diff_density_min         -0.870
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, 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 0.14137(2) 0.65080(3) 0.165341(17) 0.02742(12) Uani 1.0 4 d . . .
Zn2 Zn 0.29263(2) 0.80883(3) 0.185348(18) 0.02810(12) Uani 1.0 4 d . . .
Cl1 Cl 0.15367(5) 0.39793(7) 0.44722(4) 0.03474(19) Uani 1.0 4 d . . .
Cl2 Cl 0.36856(6) 0.33578(10) 0.11526(5) 0.0520(3) Uani 1.0 4 d . . .
O1 O 0.18883(13) 0.79086(18) 0.16731(12) 0.0344(6) Uani 1.0 4 d . . .
O2 O 0.21689(13) 0.56325(18) 0.21328(12) 0.0335(5) Uani 1.0 4 d . . .
O3 O 0.31699(14) 0.66484(19) 0.22419(13) 0.0360(6) Uani 1.0 4 d . . .
O4 O 0.15307(16) 0.4139(3) 0.37996(11) 0.0431(7) Uani 1.0 4 d . . .
O5 O 0.22407(16) 0.4219(3) 0.47396(14) 0.0569(8) Uani 1.0 4 d . . .
O6 O 0.1367(3) 0.2872(3) 0.46002(18) 0.0727(11) Uani 1.0 4 d . . .
O7 O 0.1012(2) 0.4663(4) 0.47331(15) 0.0776(13) Uani 1.0 4 d . . .
O8 O 0.3355(5) 0.4247(8) 0.1403(4) 0.221(6) Uani 1.0 4 d . . .
O9 O 0.4206(4) 0.3843(6) 0.0771(4) 0.155(3) Uani 1.0 4 d . . .
O10 O 0.3227(5) 0.2814(5) 0.0718(3) 0.153(3) Uani 1.0 4 d . . .
O11 O 0.4052(4) 0.2693(6) 0.1577(2) 0.121(2) Uani 1.0 4 d . . .
N1 N 0.05365(14) 0.7450(2) 0.11510(12) 0.0268(6) Uani 1.0 4 d . . .
N2 N 0.26913(14) 0.9718(2) 0.14902(12) 0.0270(6) Uani 1.0 4 d . . .
N3 N 0.06152(15) 0.6406(3) 0.22918(13) 0.0293(6) Uani 1.0 4 d . . .
N4 N 0.13584(15) 0.5727(3) 0.08040(13) 0.0290(6) Uani 1.0 4 d . . .
N5 N 0.32402(15) 0.9037(3) 0.26211(13) 0.0302(6) Uani 1.0 4 d . . .
N6 N 0.35382(16) 0.8083(3) 0.10727(14) 0.0316(6) Uani 1.0 4 d . . .
N7 N 0.5123(3) 0.4026(7) 0.2959(3) 0.097(2) Uani 1.0 4 d . . .
N8 N 0.2283(4) 0.7608(5) 0.4929(3) 0.0933(17) Uani 1.0 4 d . . .
C1 C 0.09271(18) 0.8413(3) 0.09253(16) 0.0298(7) Uani 1.0 4 d . . .
C2 C 0.14997(18) 0.8799(3) 0.14155(16) 0.0301(7) Uani 1.0 4 d . . .
C3 C 0.20190(18) 0.9562(3) 0.10948(15) 0.0295(7) Uani 1.0 4 d . . .
C4 C -0.00267(18) 0.7701(3) 0.15973(15) 0.0294(7) Uani 1.0 4 d . . .
C5 C 0.00527(18) 0.7048(3) 0.22095(15) 0.0280(7) Uani 1.0 4 d . . .
C6 C 0.07181(19) 0.5838(3) 0.28483(16) 0.0324(7) Uani 1.0 4 d . . .
C7 C 0.02669(19) 0.5937(3) 0.33359(16) 0.0326(7) Uani 1.0 4 d . . .
C8 C -0.08130(19) 0.6818(3) 0.37623(16) 0.0329(7) Uani 1.0 4 d . . .
C9 C -0.1390(2) 0.7505(3) 0.36834(17) 0.0360(8) Uani 1.0 4 d . . .
C10 C -0.1525(2) 0.8040(3) 0.30992(17) 0.0348(8) Uani 1.0 4 d . . .
C11 C -0.10756(18) 0.7883(3) 0.26057(16) 0.0306(7) Uani 1.0 4 d . . .
C12 C -0.04683(18) 0.7186(3) 0.26824(15) 0.0279(7) Uani 1.0 4 d . . .
C13 C -0.03411(19) 0.6637(3) 0.32665(16) 0.0295(7) Uani 1.0 4 d . . .
C14 C 0.02645(18) 0.6783(3) 0.06162(16) 0.0315(7) Uani 1.0 4 d . . .
C15 C 0.08539(17) 0.6046(3) 0.03800(16) 0.0283(7) Uani 1.0 4 d . . .
C16 C 0.18893(19) 0.5028(3) 0.06386(18) 0.0347(8) Uani 1.0 4 d . . .
C17 C 0.19284(19) 0.4636(3) 0.00444(17) 0.0351(8) Uani 1.0 4 d . . .
C18 C 0.1448(2) 0.4648(3) -0.10685(17) 0.0375(8) Uani 1.0 4 d . . .
C19 C 0.0958(3) 0.5009(3) -0.15142(18) 0.0420(9) Uani 1.0 4 d . . .
C20 C 0.0390(3) 0.5695(3) -0.13434(18) 0.0427(9) Uani 1.0 4 d . . .
C21 C 0.0335(2) 0.6020(3) -0.07292(17) 0.0370(8) Uani 1.0 4 d . . .
C22 C 0.08524(18) 0.5687(3) -0.02610(15) 0.0293(7) Uani 1.0 4 d . . .
C23 C 0.14202(18) 0.4973(3) -0.04288(16) 0.0311(7) Uani 1.0 4 d . . .
C24 C 0.26185(19) 1.0456(3) 0.20208(15) 0.0306(7) Uani 1.0 4 d . . .
C25 C 0.30423(18) 1.0058(3) 0.26071(15) 0.0281(7) Uani 1.0 4 d . . .
C26 C 0.3600(3) 0.8623(3) 0.31454(18) 0.0398(9) Uani 1.0 4 d . . .
C27 C 0.3766(3) 0.9222(3) 0.36637(18) 0.0448(10) Uani 1.0 4 d . . .
C28 C 0.3668(3) 1.0994(3) 0.42182(18) 0.0437(9) Uani 1.0 4 d . . .
C29 C 0.3429(3) 1.2028(3) 0.42162(18) 0.0450(10) Uani 1.0 4 d . . .
C30 C 0.3080(3) 1.2471(3) 0.36725(18) 0.0409(9) Uani 1.0 4 d . . .
C31 C 0.2959(2) 1.1857(3) 0.31440(16) 0.0333(8) Uani 1.0 4 d . . .
C32 C 0.31826(18) 1.0760(3) 0.31340(14) 0.0282(7) Uani 1.0 4 d . . .
C33 C 0.3544(2) 1.0326(3) 0.36795(16) 0.0349(8) Uani 1.0 4 d . . .
C34 C 0.32981(18) 1.0001(3) 0.10965(16) 0.0311(7) Uani 1.0 4 d . . .
C35 C 0.35968(18) 0.9019(3) 0.07719(16) 0.0300(7) Uani 1.0 4 d . . .
C36 C 0.3846(2) 0.7172(3) 0.08303(18) 0.0383(8) Uani 1.0 4 d . . .
C37 C 0.4217(2) 0.7186(3) 0.02987(18) 0.0400(9) Uani 1.0 4 d . . .
C38 C 0.4628(2) 0.8217(4) -0.06250(19) 0.0441(10) Uani 1.0 4 d . . .
C39 C 0.4650(2) 0.9180(4) -0.09481(19) 0.0464(10) Uani 1.0 4 d . . .
C40 C 0.4328(2) 1.0119(4) -0.07093(18) 0.0435(9) Uani 1.0 4 d . . .
C41 C 0.39877(19) 1.0086(3) -0.01525(17) 0.0368(8) Uani 1.0 4 d . . .
C42 C 0.39457(18) 0.9105(3) 0.01944(16) 0.0319(7) Uani 1.0 4 d . . .
C43 C 0.42703(19) 0.8158(3) -0.00459(17) 0.0360(8) Uani 1.0 4 d . . .
C44 C 0.28032(19) 0.5816(3) 0.23439(16) 0.0316(7) Uani 1.0 4 d . . .
C45 C 0.3154(3) 0.4966(4) 0.2765(3) 0.0549(12) Uani 1.0 4 d . . .
C46 C 0.5038(3) 0.3115(7) 0.2891(3) 0.0707(17) Uani 1.0 4 d . . .
C47 C 0.4951(3) 0.1956(6) 0.2800(3) 0.082(2) Uani 1.0 4 d . . .
C48 C 0.2311(3) 0.7200(5) 0.4436(3) 0.0633(13) Uani 1.0 4 d . . .
C49 C 0.2294(7) 0.6864(11) 0.3825(5) 0.244(10) Uani 1.0 4 d . . .
H1A H 0.0576 0.9004 0.0833 0.0357 Uiso 1.0 4 calc R . .
H1B H 0.1162 0.8232 0.0528 0.0357 Uiso 1.0 4 calc R . .
H2 H 0.1260 0.9194 0.1761 0.0361 Uiso 1.0 4 calc R . .
H3A H 0.2140 0.9257 0.0681 0.0354 Uiso 1.0 4 calc R . .
H3B H 0.1780 1.0270 0.1019 0.0354 Uiso 1.0 4 calc R . .
H4A H -0.0508 0.7552 0.1391 0.0353 Uiso 1.0 4 calc R . .
H4B H -0.0005 0.8482 0.1701 0.0353 Uiso 1.0 4 calc R . .
H6 H 0.1119 0.5359 0.2894 0.0389 Uiso 1.0 4 calc R . .
H7 H 0.0357 0.5543 0.3716 0.0392 Uiso 1.0 4 calc R . .
H8 H -0.0728 0.6457 0.4155 0.0394 Uiso 1.0 4 calc R . .
H9 H -0.1700 0.7623 0.4022 0.0432 Uiso 1.0 4 calc R . .
H10 H -0.1929 0.8512 0.3047 0.0418 Uiso 1.0 4 calc R . .
H11 H -0.1172 0.8242 0.2214 0.0367 Uiso 1.0 4 calc R . .
H14A H 0.0085 0.7260 0.0268 0.0378 Uiso 1.0 4 calc R . .
H14B H -0.0147 0.6337 0.0750 0.0378 Uiso 1.0 4 calc R . .
H16 H 0.2244 0.4808 0.0951 0.0417 Uiso 1.0 4 calc R . .
H17 H 0.2298 0.4136 -0.0052 0.0422 Uiso 1.0 4 calc R . .
H18 H 0.1819 0.4166 -0.1187 0.0450 Uiso 1.0 4 calc R . .
H19 H 0.0998 0.4800 -0.1943 0.0504 Uiso 1.0 4 calc R . .
H20 H 0.0042 0.5933 -0.1657 0.0512 Uiso 1.0 4 calc R . .
H21 H -0.0055 0.6474 -0.0619 0.0444 Uiso 1.0 4 calc R . .
H24A H 0.2101 1.0523 0.2114 0.0367 Uiso 1.0 4 calc R . .
H24B H 0.2797 1.1181 0.1905 0.0367 Uiso 1.0 4 calc R . .
H26 H 0.3739 0.7883 0.3144 0.0477 Uiso 1.0 4 calc R . .
H27 H 0.4027 0.8912 0.4015 0.0537 Uiso 1.0 4 calc R . .
H28 H 0.3921 1.0713 0.4583 0.0524 Uiso 1.0 4 calc R . .
H29 H 0.3497 1.2458 0.4586 0.0539 Uiso 1.0 4 calc R . .
H30 H 0.2928 1.3205 0.3673 0.0490 Uiso 1.0 4 calc R . .
H31 H 0.2723 1.2167 0.2779 0.0400 Uiso 1.0 4 calc R . .
H34A H 0.3688 1.0341 0.1364 0.0373 Uiso 1.0 4 calc R . .
H34B H 0.3132 1.0536 0.0774 0.0373 Uiso 1.0 4 calc R . .
H36 H 0.3795 0.6505 0.1047 0.0459 Uiso 1.0 4 calc R . .
H37 H 0.4441 0.6545 0.0156 0.0479 Uiso 1.0 4 calc R . .
H38 H 0.4851 0.7591 -0.0788 0.0529 Uiso 1.0 4 calc R . .
H39 H 0.4885 0.9212 -0.1337 0.0556 Uiso 1.0 4 calc R . .
H40 H 0.4349 1.0779 -0.0938 0.0522 Uiso 1.0 4 calc R . .
H41 H 0.3776 1.0726 0.0006 0.0442 Uiso 1.0 4 calc R . .
H45A H 0.3048 0.4247 0.2588 0.0659 Uiso 1.0 4 calc R . .
H45B H 0.2962 0.5016 0.3187 0.0659 Uiso 1.0 4 calc R . .
H45C H 0.3679 0.5081 0.2793 0.0659 Uiso 1.0 4 calc R . .
H47A H 0.4640 0.1822 0.2421 0.0984 Uiso 1.0 4 calc R . .
H47B H 0.4728 0.1641 0.3168 0.0984 Uiso 1.0 4 calc R . .
H47C H 0.5426 0.1624 0.2749 0.0984 Uiso 1.0 4 calc R . .
H49A H 0.2508 0.7422 0.3562 0.2926 Uiso 1.0 4 calc R . .
H49B H 0.1791 0.6736 0.3677 0.2926 Uiso 1.0 4 calc R . .
H49C H 0.2571 0.6191 0.3794 0.2926 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O1 1.940(3) yes . .
Zn1 O2 2.005(3) yes . .
Zn1 N1 2.227(3) yes . .
Zn1 N3 2.051(3) yes . .
Zn1 N4 2.041(3) yes . .
Zn2 O1 1.952(3) yes . .
Zn2 O3 2.003(3) yes . .
Zn2 N2 2.192(3) yes . .
Zn2 N5 2.066(3) yes . .
Zn2 N6 2.046(3) yes . .
Cl1 O4 1.438(3) yes . .
Cl1 O5 1.427(3) yes . .
Cl1 O6 1.433(4) yes . .
Cl1 O7 1.418(4) yes . .
Cl2 O8 1.375(10) yes . .
Cl2 O9 1.417(8) yes . .
Cl2 O10 1.394(7) yes . .
Cl2 O11 1.373(6) yes . .
O1 C2 1.410(4) yes . .
O2 C44 1.256(5) yes . .
O3 C44 1.256(5) yes . .
N1 C1 1.483(5) yes . .
N1 C4 1.471(5) yes . .
N1 C14 1.471(5) yes . .
N2 C3 1.479(4) yes . .
N2 C24 1.459(4) yes . .
N2 C34 1.471(5) yes . .
N3 C5 1.313(5) yes . .
N3 C6 1.378(5) yes . .
N4 C15 1.325(5) yes . .
N4 C16 1.365(5) yes . .
N5 C25 1.314(5) yes . .
N5 C26 1.368(5) yes . .
N6 C35 1.327(5) yes . .
N6 C36 1.371(5) yes . .
N7 C46 1.146(12) yes . .
N8 C48 1.163(9) yes . .
C1 C2 1.525(5) yes . .
C2 C3 1.527(5) yes . .
C4 C5 1.529(5) yes . .
C5 C12 1.431(5) yes . .
C6 C7 1.363(5) yes . .
C7 C13 1.421(5) yes . .
C8 C9 1.367(5) yes . .
C8 C13 1.414(5) yes . .
C9 C10 1.416(5) yes . .
C10 C11 1.379(5) yes . .
C11 C12 1.419(5) yes . .
C12 C13 1.421(5) yes . .
C14 C15 1.522(5) yes . .
C15 C22 1.429(5) yes . .
C16 C17 1.354(6) yes . .
C17 C23 1.405(5) yes . .
C18 C19 1.354(6) yes . .
C18 C23 1.417(5) yes . .
C19 C20 1.410(6) yes . .
C20 C21 1.370(6) yes . .
C21 C22 1.408(5) yes . .
C22 C23 1.429(5) yes . .
C24 C25 1.520(5) yes . .
C25 C32 1.428(5) yes . .
C26 C27 1.348(6) yes . .
C27 C33 1.424(6) yes . .
C28 C29 1.352(6) yes . .
C28 C33 1.419(5) yes . .
C29 C30 1.405(6) yes . .
C30 C31 1.363(5) yes . .
C31 C32 1.418(5) yes . .
C32 C33 1.414(5) yes . .
C34 C35 1.512(5) yes . .
C35 C42 1.413(5) yes . .
C36 C37 1.345(6) yes . .
C37 C43 1.412(6) yes . .
C38 C39 1.374(7) yes . .
C38 C43 1.422(6) yes . .
C39 C40 1.409(7) yes . .
C40 C41 1.363(6) yes . .
C41 C42 1.422(6) yes . .
C42 C43 1.419(5) yes . .
C44 C45 1.505(6) yes . .
C46 C47 1.452(12) yes . .
C48 C49 1.359(12) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2 1.000 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Zn1 O2 99.59(10) yes . . .
O1 Zn1 N1 82.12(10) yes . . .
O1 Zn1 N3 112.27(11) yes . . .
O1 Zn1 N4 116.45(11) yes . . .
O2 Zn1 N1 177.31(10) yes . . .
O2 Zn1 N3 97.94(11) yes . . .
O2 Zn1 N4 101.37(11) yes . . .
N1 Zn1 N3 79.46(11) yes . . .
N1 Zn1 N4 79.60(11) yes . . .
N3 Zn1 N4 122.96(11) yes . . .
O1 Zn2 O3 100.37(10) yes . . .
O1 Zn2 N2 81.86(10) yes . . .
O1 Zn2 N5 117.19(11) yes . . .
O1 Zn2 N6 114.59(12) yes . . .
O3 Zn2 N2 175.93(11) yes . . .
O3 Zn2 N5 97.50(11) yes . . .
O3 Zn2 N6 101.96(11) yes . . .
N2 Zn2 N5 78.43(10) yes . . .
N2 Zn2 N6 80.03(11) yes . . .
N5 Zn2 N6 119.50(12) yes . . .
O4 Cl1 O5 109.30(18) yes . . .
O4 Cl1 O6 109.1(2) yes . . .
O4 Cl1 O7 109.27(19) yes . . .
O5 Cl1 O6 109.1(3) yes . . .
O5 Cl1 O7 110.4(2) yes . . .
O6 Cl1 O7 109.6(3) yes . . .
O8 Cl2 O9 102.0(5) yes . . .
O8 Cl2 O10 111.8(5) yes . . .
O8 Cl2 O11 116.1(4) yes . . .
O9 Cl2 O10 103.6(4) yes . . .
O9 Cl2 O11 107.4(4) yes . . .
O10 Cl2 O11 114.2(4) yes . . .
Zn1 O1 Zn2 123.04(12) yes . . .
Zn1 O1 C2 117.8(2) yes . . .
Zn2 O1 C2 117.8(2) yes . . .
Zn1 O2 C44 134.4(3) yes . . .
Zn2 O3 C44 133.2(3) yes . . .
Zn1 N1 C1 102.65(19) yes . . .
Zn1 N1 C4 108.92(19) yes . . .
Zn1 N1 C14 106.95(19) yes . . .
C1 N1 C4 114.0(3) yes . . .
C1 N1 C14 110.8(3) yes . . .
C4 N1 C14 112.7(3) yes . . .
Zn2 N2 C3 103.12(19) yes . . .
Zn2 N2 C24 109.11(19) yes . . .
Zn2 N2 C34 105.90(19) yes . . .
C3 N2 C24 114.4(3) yes . . .
C3 N2 C34 110.7(3) yes . . .
C24 N2 C34 112.8(3) yes . . .
Zn1 N3 C5 117.7(3) yes . . .
Zn1 N3 C6 121.3(3) yes . . .
C5 N3 C6 119.9(3) yes . . .
Zn1 N4 C15 117.5(3) yes . . .
Zn1 N4 C16 121.2(3) yes . . .
C15 N4 C16 120.4(3) yes . . .
Zn2 N5 C25 117.3(3) yes . . .
Zn2 N5 C26 122.4(3) yes . . .
C25 N5 C26 120.1(3) yes . . .
Zn2 N6 C35 116.5(3) yes . . .
Zn2 N6 C36 124.0(3) yes . . .
C35 N6 C36 119.4(3) yes . . .
N1 C1 C2 111.4(3) yes . . .
O1 C2 C1 110.2(3) yes . . .
O1 C2 C3 109.5(3) yes . . .
C1 C2 C3 108.7(3) yes . . .
N2 C3 C2 110.9(3) yes . . .
N1 C4 C5 113.0(3) yes . . .
N3 C5 C4 118.4(3) yes . . .
N3 C5 C12 122.2(3) yes . . .
C4 C5 C12 119.3(3) yes . . .
N3 C6 C7 122.5(4) yes . . .
C6 C7 C13 119.0(3) yes . . .
C9 C8 C13 120.8(4) yes . . .
C8 C9 C10 120.2(4) yes . . .
C9 C10 C11 120.6(4) yes . . .
C10 C11 C12 120.0(3) yes . . .
C5 C12 C11 123.1(3) yes . . .
C5 C12 C13 117.6(3) yes . . .
C11 C12 C13 119.2(3) yes . . .
C7 C13 C8 122.1(3) yes . . .
C7 C13 C12 118.6(3) yes . . .
C8 C13 C12 119.3(3) yes . . .
N1 C14 C15 111.3(3) yes . . .
N4 C15 C14 116.6(3) yes . . .
N4 C15 C22 121.5(3) yes . . .
C14 C15 C22 121.9(3) yes . . .
N4 C16 C17 122.3(4) yes . . .
C16 C17 C23 119.7(4) yes . . .
C19 C18 C23 121.4(4) yes . . .
C18 C19 C20 120.1(4) yes . . .
C19 C20 C21 120.6(4) yes . . .
C20 C21 C22 120.4(4) yes . . .
C15 C22 C21 123.4(3) yes . . .
C15 C22 C23 117.3(3) yes . . .
C21 C22 C23 119.2(3) yes . . .
C17 C23 C18 123.1(4) yes . . .
C17 C23 C22 118.7(3) yes . . .
C18 C23 C22 118.2(3) yes . . .
N2 C24 C25 111.5(3) yes . . .
N5 C25 C24 117.5(3) yes . . .
N5 C25 C32 121.7(3) yes . . .
C24 C25 C32 120.8(3) yes . . .
N5 C26 C27 122.7(4) yes . . .
C26 C27 C33 119.3(4) yes . . .
C29 C28 C33 120.4(4) yes . . .
C28 C29 C30 120.6(4) yes . . .
C29 C30 C31 120.6(4) yes . . .
C30 C31 C32 120.5(4) yes . . .
C25 C32 C31 123.3(3) yes . . .
C25 C32 C33 118.1(3) yes . . .
C31 C32 C33 118.5(3) yes . . .
C27 C33 C28 122.7(4) yes . . .
C27 C33 C32 118.0(3) yes . . .
C28 C33 C32 119.3(4) yes . . .
N2 C34 C35 111.8(3) yes . . .
N6 C35 C34 116.2(3) yes . . .
N6 C35 C42 122.1(4) yes . . .
C34 C35 C42 121.6(3) yes . . .
N6 C36 C37 122.6(4) yes . . .
C36 C37 C43 119.6(4) yes . . .
C39 C38 C43 120.0(4) yes . . .
C38 C39 C40 120.8(4) yes . . .
C39 C40 C41 120.3(4) yes . . .
C40 C41 C42 120.8(4) yes . . .
C35 C42 C41 123.3(4) yes . . .
C35 C42 C43 117.8(4) yes . . .
C41 C42 C43 118.9(4) yes . . .
C37 C43 C38 122.4(4) yes . . .
C37 C43 C42 118.3(4) yes . . .
C38 C43 C42 119.2(4) yes . . .
O2 C44 O3 126.1(3) yes . . .
O2 C44 C45 117.0(4) yes . . .
O3 C44 C45 116.9(4) yes . . .
N7 C46 C47 178.4(6) yes . . .
N8 C48 C49 171.2(9) yes . . .
N1 C1 H1A 109.349 no . . .
N1 C1 H1B 109.354 no . . .
C2 C1 H1A 109.353 no . . .
C2 C1 H1B 109.358 no . . .
H1A C1 H1B 107.982 no . . .
O1 C2 H2 109.474 no . . .
C1 C2 H2 109.470 no . . .
C3 C2 H2 109.461 no . . .
N2 C3 H3A 109.451 no . . .
N2 C3 H3B 109.455 no . . .
C2 C3 H3A 109.446 no . . .
C2 C3 H3B 109.433 no . . .
H3A C3 H3B 108.055 no . . .
N1 C4 H4A 108.977 no . . .
N1 C4 H4B 108.973 no . . .
C5 C4 H4A 108.989 no . . .
C5 C4 H4B 108.995 no . . .
H4A C4 H4B 107.776 no . . .
N3 C6 H6 118.744 no . . .
C7 C6 H6 118.715 no . . .
C6 C7 H7 120.501 no . . .
C13 C7 H7 120.506 no . . .
C9 C8 H8 119.614 no . . .
C13 C8 H8 119.632 no . . .
C8 C9 H9 119.908 no . . .
C10 C9 H9 119.900 no . . .
C9 C10 H10 119.704 no . . .
C11 C10 H10 119.711 no . . .
C10 C11 H11 120.013 no . . .
C12 C11 H11 120.005 no . . .
N1 C14 H14A 109.363 no . . .
N1 C14 H14B 109.365 no . . .
C15 C14 H14A 109.360 no . . .
C15 C14 H14B 109.367 no . . .
H14A C14 H14B 107.997 no . . .
N4 C16 H16 118.853 no . . .
C17 C16 H16 118.843 no . . .
C16 C17 H17 120.161 no . . .
C23 C17 H17 120.150 no . . .
C19 C18 H18 119.283 no . . .
C23 C18 H18 119.291 no . . .
C18 C19 H19 119.943 no . . .
C20 C19 H19 119.946 no . . .
C19 C20 H20 119.706 no . . .
C21 C20 H20 119.706 no . . .
C20 C21 H21 119.814 no . . .
C22 C21 H21 119.811 no . . .
N2 C24 H24A 109.322 no . . .
N2 C24 H24B 109.333 no . . .
C25 C24 H24A 109.346 no . . .
C25 C24 H24B 109.337 no . . .
H24A C24 H24B 107.977 no . . .
N5 C26 H26 118.638 no . . .
C27 C26 H26 118.642 no . . .
C26 C27 H27 120.331 no . . .
C33 C27 H27 120.331 no . . .
C29 C28 H28 119.781 no . . .
C33 C28 H28 119.796 no . . .
C28 C29 H29 119.707 no . . .
C30 C29 H29 119.712 no . . .
C29 C30 H30 119.722 no . . .
C31 C30 H30 119.715 no . . .
C30 C31 H31 119.742 no . . .
C32 C31 H31 119.741 no . . .
N2 C34 H34A 109.281 no . . .
N2 C34 H34B 109.270 no . . .
C35 C34 H34A 109.260 no . . .
C35 C34 H34B 109.264 no . . .
H34A C34 H34B 107.933 no . . .
N6 C36 H36 118.678 no . . .
C37 C36 H36 118.688 no . . .
C36 C37 H37 120.201 no . . .
C43 C37 H37 120.180 no . . .
C39 C38 H38 120.017 no . . .
C43 C38 H38 120.003 no . . .
C38 C39 H39 119.602 no . . .
C40 C39 H39 119.607 no . . .
C39 C40 H40 119.823 no . . .
C41 C40 H40 119.835 no . . .
C40 C41 H41 119.624 no . . .
C42 C41 H41 119.623 no . . .
C44 C45 H45A 109.464 no . . .
C44 C45 H45B 109.468 no . . .
C44 C45 H45C 109.464 no . . .
H45A C45 H45B 109.472 no . . .
H45A C45 H45C 109.472 no . . .
H45B C45 H45C 109.487 no . . .
C46 C47 H47A 109.470 no . . .
C46 C47 H47B 109.478 no . . .
C46 C47 H47C 109.470 no . . .
H47A C47 H47B 109.458 no . . .
H47A C47 H47C 109.471 no . . .
H47B C47 H47C 109.479 no . . .
C48 C49 H49A 109.472 no . . .
C48 C49 H49B 109.481 no . . .
C48 C49 H49C 109.480 no . . .
H49A C49 H49B 109.465 no . . .
H49A C49 H49C 109.459 no . . .
H49B C49 H49C 109.471 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 O2 C44 -7.0(3) no . . . .
O2 Zn1 O1 Zn2 18.45(17) no . . . .
O2 Zn1 O1 C2 -175.51(17) no . . . .
O1 Zn1 N1 C1 20.44(14) no . . . .
O1 Zn1 N1 C4 -100.76(16) no . . . .
O1 Zn1 N1 C14 137.14(16) no . . . .
N1 Zn1 O1 Zn2 -163.65(17) no . . . .
N1 Zn1 O1 C2 2.39(17) no . . . .
O1 Zn1 N3 C5 64.1(2) no . . . .
O1 Zn1 N3 C6 -104.23(19) no . . . .
N3 Zn1 O1 Zn2 121.20(15) no . . . .
N3 Zn1 O1 C2 -72.76(19) no . . . .
O1 Zn1 N4 C15 -78.9(2) no . . . .
O1 Zn1 N4 C16 90.7(2) no . . . .
N4 Zn1 O1 Zn2 -89.45(17) no . . . .
N4 Zn1 O1 C2 76.58(19) no . . . .
O2 Zn1 N3 C5 167.94(18) no . . . .
O2 Zn1 N3 C6 -0.4(2) no . . . .
N3 Zn1 O2 C44 -121.3(3) no . . . .
O2 Zn1 N4 C15 174.29(18) no . . . .
O2 Zn1 N4 C16 -16.1(2) no . . . .
N4 Zn1 O2 C44 112.7(3) no . . . .
N1 Zn1 N3 C5 -12.77(18) no . . . .
N1 Zn1 N3 C6 178.9(2) no . . . .
N3 Zn1 N1 C1 134.95(15) no . . . .
N3 Zn1 N1 C4 13.75(14) no . . . .
N3 Zn1 N1 C14 -108.35(16) no . . . .
N1 Zn1 N4 C15 -3.15(18) no . . . .
N1 Zn1 N4 C16 166.4(2) no . . . .
N4 Zn1 N1 C1 -98.41(15) no . . . .
N4 Zn1 N1 C4 140.39(16) no . . . .
N4 Zn1 N1 C14 18.29(14) no . . . .
N3 Zn1 N4 C15 66.9(3) no . . . .
N3 Zn1 N4 C16 -123.50(19) no . . . .
N4 Zn1 N3 C5 -82.9(2) no . . . .
N4 Zn1 N3 C6 108.7(2) no . . . .
O1 Zn2 O3 C44 1.7(3) no . . . .
O3 Zn2 O1 Zn1 -16.95(18) no . . . .
O3 Zn2 O1 C2 177.02(17) no . . . .
O1 Zn2 N2 C3 -23.15(14) no . . . .
O1 Zn2 N2 C24 98.85(16) no . . . .
O1 Zn2 N2 C34 -139.44(15) no . . . .
N2 Zn2 O1 Zn1 166.51(17) no . . . .
N2 Zn2 O1 C2 0.47(16) no . . . .
O1 Zn2 N5 C25 -61.7(3) no . . . .
O1 Zn2 N5 C26 114.3(2) no . . . .
N5 Zn2 O1 Zn1 -121.02(15) no . . . .
N5 Zn2 O1 C2 72.9(2) no . . . .
O1 Zn2 N6 C35 84.4(2) no . . . .
O1 Zn2 N6 C36 -91.6(3) no . . . .
N6 Zn2 O1 Zn1 91.44(17) no . . . .
N6 Zn2 O1 C2 -74.60(19) no . . . .
O3 Zn2 N5 C25 -167.43(19) no . . . .
O3 Zn2 N5 C26 8.5(3) no . . . .
N5 Zn2 O3 C44 121.2(3) no . . . .
O3 Zn2 N6 C35 -168.19(18) no . . . .
O3 Zn2 N6 C36 15.8(3) no . . . .
N6 Zn2 O3 C44 -116.4(3) no . . . .
N2 Zn2 N5 C25 12.81(18) no . . . .
N2 Zn2 N5 C26 -171.2(3) no . . . .
N5 Zn2 N2 C3 -143.17(16) no . . . .
N5 Zn2 N2 C24 -21.17(15) no . . . .
N5 Zn2 N2 C34 100.54(15) no . . . .
N2 Zn2 N6 C35 8.20(18) no . . . .
N2 Zn2 N6 C36 -167.8(3) no . . . .
N6 Zn2 N2 C3 93.72(15) no . . . .
N6 Zn2 N2 C24 -144.28(17) no . . . .
N6 Zn2 N2 C34 -22.58(14) no . . . .
N5 Zn2 N6 C35 -62.3(3) no . . . .
N5 Zn2 N6 C36 121.6(2) no . . . .
N6 Zn2 N5 C25 84.2(2) no . . . .
N6 Zn2 N5 C26 -99.8(2) no . . . .
Zn1 O1 C2 C1 -24.9(4) no . . . .
Zn1 O1 C2 C3 -144.42(17) no . . . .
Zn2 O1 C2 C1 141.91(18) no . . . .
Zn2 O1 C2 C3 22.4(3) no . . . .
Zn1 O2 C44 O3 -7.7(6) no . . . .
Zn1 O2 C44 C45 171.54(18) no . . . .
Zn2 O3 C44 O2 10.9(6) no . . . .
Zn2 O3 C44 C45 -168.26(19) no . . . .
Zn1 N1 C1 C2 -38.7(3) no . . . .
Zn1 N1 C4 C5 -13.3(3) no . . . .
Zn1 N1 C14 C15 -29.2(3) no . . . .
C1 N1 C4 C5 -127.2(3) no . . . .
C4 N1 C1 C2 79.0(3) no . . . .
C1 N1 C14 C15 82.0(3) no . . . .
C14 N1 C1 C2 -152.6(3) no . . . .
C4 N1 C14 C15 -148.9(3) no . . . .
C14 N1 C4 C5 105.3(3) no . . . .
Zn2 N2 C3 C2 41.1(3) no . . . .
Zn2 N2 C24 C25 26.0(3) no . . . .
Zn2 N2 C34 C35 32.9(3) no . . . .
C3 N2 C24 C25 140.9(3) no . . . .
C24 N2 C3 C2 -77.3(3) no . . . .
C3 N2 C34 C35 -78.2(3) no . . . .
C34 N2 C3 C2 153.9(3) no . . . .
C24 N2 C34 C35 152.2(3) no . . . .
C34 N2 C24 C25 -91.4(3) no . . . .
Zn1 N3 C5 C4 9.0(4) no . . . .
Zn1 N3 C5 C12 -168.53(19) no . . . .
Zn1 N3 C6 C7 166.0(2) no . . . .
C5 N3 C6 C7 -2.1(5) no . . . .
C6 N3 C5 C4 177.5(3) no . . . .
C6 N3 C5 C12 -0.0(5) no . . . .
Zn1 N4 C15 C14 -13.2(4) no . . . .
Zn1 N4 C15 C22 168.76(18) no . . . .
Zn1 N4 C16 C17 -169.0(2) no . . . .
C15 N4 C16 C17 0.3(5) no . . . .
C16 N4 C15 C14 177.2(3) no . . . .
C16 N4 C15 C22 -0.9(5) no . . . .
Zn2 N5 C25 C24 -1.6(4) no . . . .
Zn2 N5 C25 C32 175.04(19) no . . . .
Zn2 N5 C26 C27 -175.6(3) no . . . .
C25 N5 C26 C27 0.2(6) no . . . .
C26 N5 C25 C24 -177.6(3) no . . . .
C26 N5 C25 C32 -1.0(5) no . . . .
Zn2 N6 C35 C34 8.7(4) no . . . .
Zn2 N6 C35 C42 -173.9(2) no . . . .
Zn2 N6 C36 C37 176.7(3) no . . . .
C35 N6 C36 C37 0.8(5) no . . . .
C36 N6 C35 C34 -175.1(3) no . . . .
C36 N6 C35 C42 2.3(5) no . . . .
N1 C1 C2 O1 43.9(4) no . . . .
N1 C1 C2 C3 163.9(3) no . . . .
O1 C2 C3 N2 -43.7(4) no . . . .
C1 C2 C3 N2 -164.1(3) no . . . .
N1 C4 C5 N3 4.0(4) no . . . .
N1 C4 C5 C12 -178.4(3) no . . . .
N3 C5 C12 C11 179.4(3) no . . . .
N3 C5 C12 C13 2.9(5) no . . . .
C4 C5 C12 C11 1.9(5) no . . . .
C4 C5 C12 C13 -174.6(3) no . . . .
N3 C6 C7 C13 1.1(5) no . . . .
C6 C7 C13 C8 -177.0(3) no . . . .
C6 C7 C13 C12 1.8(5) no . . . .
C9 C8 C13 C7 179.3(3) no . . . .
C9 C8 C13 C12 0.5(5) no . . . .
C13 C8 C9 C10 0.5(5) no . . . .
C8 C9 C10 C11 -0.5(5) no . . . .
C9 C10 C11 C12 -0.4(5) no . . . .
C10 C11 C12 C5 -175.0(3) no . . . .
C10 C11 C12 C13 1.4(5) no . . . .
C5 C12 C13 C7 -3.7(5) no . . . .
C5 C12 C13 C8 175.2(3) no . . . .
C11 C12 C13 C7 179.7(3) no . . . .
C11 C12 C13 C8 -1.4(5) no . . . .
N1 C14 C15 N4 29.7(4) no . . . .
N1 C14 C15 C22 -152.2(3) no . . . .
N4 C15 C22 C21 -178.9(3) no . . . .
N4 C15 C22 C23 -0.3(5) no . . . .
C14 C15 C22 C21 3.2(5) no . . . .
C14 C15 C22 C23 -178.3(3) no . . . .
N4 C16 C17 C23 1.6(6) no . . . .
C16 C17 C23 C18 176.4(3) no . . . .
C16 C17 C23 C22 -2.8(5) no . . . .
C19 C18 C23 C17 -178.5(4) no . . . .
C19 C18 C23 C22 0.8(6) no . . . .
C23 C18 C19 C20 -2.2(6) no . . . .
C18 C19 C20 C21 1.3(6) no . . . .
C19 C20 C21 C22 0.9(6) no . . . .
C20 C21 C22 C15 176.2(3) no . . . .
C20 C21 C22 C23 -2.3(5) no . . . .
C15 C22 C23 C17 2.2(5) no . . . .
C15 C22 C23 C18 -177.1(3) no . . . .
C21 C22 C23 C17 -179.2(3) no . . . .
C21 C22 C23 C18 1.5(5) no . . . .
N2 C24 C25 N5 -17.5(4) no . . . .
N2 C24 C25 C32 165.8(3) no . . . .
N5 C25 C32 C31 -178.1(3) no . . . .
N5 C25 C32 C33 -0.0(5) no . . . .
C24 C25 C32 C31 -1.6(5) no . . . .
C24 C25 C32 C33 176.5(3) no . . . .
N5 C26 C27 C33 1.7(6) no . . . .
C26 C27 C33 C28 177.0(4) no . . . .
C26 C27 C33 C32 -2.6(6) no . . . .
C29 C28 C33 C27 -178.1(4) no . . . .
C29 C28 C33 C32 1.5(6) no . . . .
C33 C28 C29 C30 -2.7(7) no . . . .
C28 C29 C30 C31 1.9(7) no . . . .
C29 C30 C31 C32 0.0(6) no . . . .
C30 C31 C32 C25 176.9(4) no . . . .
C30 C31 C32 C33 -1.1(5) no . . . .
C25 C32 C33 C27 1.8(5) no . . . .
C25 C32 C33 C28 -177.8(3) no . . . .
C31 C32 C33 C27 180.0(3) no . . . .
C31 C32 C33 C28 0.3(5) no . . . .
N2 C34 C35 N6 -29.6(4) no . . . .
N2 C34 C35 C42 153.1(3) no . . . .
N6 C35 C42 C41 177.0(3) no . . . .
N6 C35 C42 C43 -3.1(5) no . . . .
C34 C35 C42 C41 -5.7(5) no . . . .
C34 C35 C42 C43 174.1(3) no . . . .
N6 C36 C37 C43 -2.9(6) no . . . .
C36 C37 C43 C38 -177.3(3) no . . . .
C36 C37 C43 C42 1.9(5) no . . . .
C39 C38 C43 C37 178.6(4) no . . . .
C39 C38 C43 C42 -0.6(6) no . . . .
C43 C38 C39 C40 0.7(6) no . . . .
C38 C39 C40 C41 -0.2(6) no . . . .
C39 C40 C41 C42 -0.5(6) no . . . .
C40 C41 C42 C35 -179.6(3) no . . . .
C40 C41 C42 C43 0.5(5) no . . . .
C35 C42 C43 C37 1.0(5) no . . . .
C35 C42 C43 C38 -179.8(3) no . . . .
C41 C42 C43 C37 -179.2(3) no . . . .
C41 C42 C43 C38 0.0(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 O3 3.429(3) no . .
Zn2 O2 3.405(3) no . .
O1 C4 3.546(4) no . .
O1 C24 3.490(4) no . .
O1 C44 3.368(4) no . .
O2 C6 3.151(5) no . .
O2 C16 3.271(5) no . .
O3 C26 3.180(5) no . .
O3 C36 3.357(5) no . .
N3 C13 2.794(5) no . .
N4 C1 3.426(5) no . .
N4 C23 2.780(5) no . .
N5 C33 2.787(5) no . .
N5 C34 3.450(5) no . .
N6 C3 3.352(5) no . .
N6 C43 2.784(5) no . .
C1 C15 3.145(5) no . .
C2 C4 3.170(5) no . .
C2 C24 3.142(5) no . .
C3 C35 3.100(5) no . .
C4 C11 2.959(5) no . .
C5 C7 2.767(5) no . .
C5 C14 3.432(5) no . .
C6 C12 2.764(5) no . .
C8 C11 2.805(5) no . .
C9 C12 2.808(5) no . .
C10 C13 2.802(5) no . .
C14 C21 3.011(5) no . .
C15 C17 2.760(5) no . .
C16 C22 2.764(5) no . .
C18 C21 2.786(6) no . .
C19 C22 2.800(5) no . .
C20 C23 2.800(6) no . .
C24 C31 2.987(5) no . .
C25 C27 2.756(5) no . .
C25 C34 3.258(5) no . .
C26 C32 2.751(5) no . .
C28 C31 2.786(6) no . .
C29 C32 2.797(5) no . .
C30 C33 2.786(6) no . .
C34 C41 2.991(5) no . .
C35 C37 2.748(5) no . .
C36 C42 2.752(5) no . .
C38 C41 2.801(6) no . .
C39 C42 2.802(6) no . .
C40 C43 2.806(6) no . .
O2 O8 3.231(9) no . .
O2 C10 3.445(4) no . 2_545
O3 O8 3.484(10) no . .
O3 C47 3.500(7) no . 2_655
O4 C4 3.374(5) no . 2_545
O4 C6 3.233(5) no . .
O4 C7 3.339(5) no . .
O4 C11 3.428(5) no . 2_545
O4 C30 3.549(5) no . 1_545
O5 C3 3.285(5) no . 4_565
O5 C30 3.537(5) no . 1_545
O5 C34 3.536(5) no . 4_565
O5 C41 3.339(5) no . 4_565
O6 C4 3.471(5) no . 2_545
O6 C14 3.315(6) no . 2_545
O6 C17 3.388(5) no . 4_555
O6 C18 3.427(6) no . 4_555
O6 C23 3.517(5) no . 4_555
O7 C1 3.477(6) no . 4_565
O7 C3 3.495(5) no . 4_565
O7 C7 3.573(5) no . .
O8 O2 3.231(9) no . .
O8 O3 3.484(10) no . .
O8 C16 3.239(9) no . .
O8 C44 2.994(10) no . .
O8 C45 3.059(10) no . .
O9 C28 3.401(9) no . 4_564
O9 C38 3.359(9) no . 3_665
O10 C17 3.544(8) no . .
O10 C29 3.227(7) no . 4_564
O10 C34 3.568(7) no . 1_545
O11 C38 3.427(7) no . 3_665
O11 C46 3.300(8) no . .
O11 C47 3.149(8) no . .
N4 N8 3.299(7) no . 4_564
N5 N7 3.317(7) no . 2_655
N5 C46 3.595(7) no . 2_655
N6 N7 3.351(7) no . 2_655
N6 N8 3.388(7) no . 4_564
N6 C46 3.350(6) no . 2_655
N7 N5 3.317(7) no . 2_645
N7 N6 3.351(7) no . 2_645
N7 C26 3.434(7) no . 2_645
N7 C35 3.500(7) no . 2_645
N7 C39 3.351(8) no . 4_565
N7 C40 3.409(7) no . 4_565
N8 N4 3.299(7) no . 4_565
N8 N6 3.388(7) no . 4_565
N8 C1 3.580(8) no . 4_565
N8 C15 3.300(8) no . 4_565
N8 C16 3.381(7) no . 4_565
N8 C17 3.479(7) no . 4_565
N8 C22 3.390(7) no . 4_565
N8 C23 3.456(7) no . 4_565
N8 C35 3.569(7) no . 4_565
N8 C36 3.401(8) no . 4_565
C1 O7 3.477(6) no . 4_564
C1 N8 3.580(8) no . 4_564
C3 O5 3.285(5) no . 4_564
C3 O7 3.495(5) no . 4_564
C3 C8 3.591(5) no . 2_555
C4 O4 3.374(5) no . 2_555
C4 O6 3.471(5) no . 2_555
C5 C19 3.446(5) no . 3_565
C6 O4 3.233(5) no . .
C7 O4 3.339(5) no . .
C7 O7 3.573(5) no . .
C8 C3 3.591(5) no . 2_545
C8 C21 3.548(5) no . 4_565
C9 C16 3.572(5) no . 2_555
C10 O2 3.445(4) no . 2_555
C11 O4 3.428(5) no . 2_555
C14 O6 3.315(6) no . 2_555
C15 N8 3.300(8) no . 4_564
C15 C21 3.471(5) no . 3_565
C16 O8 3.239(9) no . .
C16 N8 3.381(7) no . 4_564
C16 C9 3.572(5) no . 2_545
C17 O6 3.388(5) no . 4_554
C17 O10 3.544(8) no . .
C17 N8 3.479(7) no . 4_564
C18 O6 3.427(6) no . 4_554
C19 C5 3.446(5) no . 3_565
C21 C8 3.548(5) no . 4_564
C21 C15 3.471(5) no . 3_565
C22 N8 3.390(7) no . 4_564
C23 O6 3.517(5) no . 4_554
C23 N8 3.456(7) no . 4_564
C26 N7 3.434(7) no . 2_655
C26 C46 3.473(7) no . 2_655
C26 C49 3.597(14) no . .
C28 O9 3.401(9) no . 4_565
C29 O10 3.227(7) no . 4_565
C30 O4 3.549(5) no . 1_565
C30 O5 3.537(5) no . 1_565
C34 O5 3.536(5) no . 4_564
C34 O10 3.568(7) no . 1_565
C35 N7 3.500(7) no . 2_655
C35 N8 3.569(7) no . 4_564
C36 N8 3.401(8) no . 4_564
C36 C46 3.527(7) no . 2_655
C36 C47 3.585(7) no . 2_655
C38 O9 3.359(9) no . 3_665
C38 O11 3.427(7) no . 3_665
C39 N7 3.351(8) no . 4_564
C39 C41 3.474(6) no . 3_675
C40 N7 3.409(7) no . 4_564
C40 C41 3.545(5) no . 3_675
C40 C42 3.460(5) no . 3_675
C41 O5 3.339(5) no . 4_564
C41 C39 3.474(6) no . 3_675
C41 C40 3.545(5) no . 3_675
C42 C40 3.460(5) no . 3_675
C44 O8 2.994(10) no . .
C44 C49 3.560(12) no . .
C45 O8 3.059(10) no . .
C46 O11 3.300(8) no . .
C46 N5 3.595(7) no . 2_645
C46 N6 3.350(6) no . 2_645
C46 C26 3.473(7) no . 2_645
C46 C36 3.527(7) no . 2_645
C47 O3 3.500(7) no . 2_645
C47 O11 3.149(8) no . .
C47 C36 3.585(7) no . 2_645
C49 C26 3.597(14) no . .
C49 C44 3.560(12) no . .
Zn1 H1B 3.2146 no . .
Zn1 H2 3.3403 no . .
Zn1 H4B 3.5865 no . .
Zn1 H6 3.0579 no . .
Zn1 H14B 3.3953 no . .
Zn1 H16 3.0310 no . .
Zn2 H2 3.3682 no . .
Zn2 H3A 3.1692 no . .
Zn2 H24A 3.4302 no . .
Zn2 H26 3.0703 no . .
Zn2 H34A 3.3075 no . .
Zn2 H36 3.0955 no . .
O1 H1A 3.2383 no . .
O1 H1B 2.7473 no . .
O1 H3A 2.7399 no . .
O1 H3B 3.2322 no . .
O1 H4B 3.5743 no . .
O1 H24A 3.3814 no . .
O2 H6 2.6013 no . .
O2 H16 2.7119 no . .
O2 H45A 2.5216 no . .
O2 H45B 2.7242 no . .
O2 H45C 3.1389 no . .
O3 H26 2.6280 no . .
O3 H36 2.8373 no . .
O3 H45A 3.0669 no . .
O3 H45B 2.8807 no . .
O3 H45C 2.4288 no . .
N1 H2 2.8188 no . .
N2 H2 2.8089 no . .
N3 H4A 3.0972 no . .
N3 H4B 3.0550 no . .
N3 H7 3.2569 no . .
N3 H14B 3.4999 no . .
N4 H1B 3.1675 no . .
N4 H14A 3.1899 no . .
N4 H14B 2.8799 no . .
N4 H17 3.2338 no . .
N5 H24A 2.9599 no . .
N5 H24B 3.1443 no . .
N5 H27 3.2360 no . .
N5 H34A 3.2523 no . .
N6 H3A 3.0457 no . .
N6 H34A 2.8683 no . .
N6 H34B 3.1794 no . .
N6 H37 3.2356 no . .
N7 H47A 3.0696 no . .
N7 H47B 3.0736 no . .
N7 H47C 3.0571 no . .
N8 H49A 2.9532 no . .
N8 H49B 2.9666 no . .
N8 H49C 3.0409 no . .
C1 H3A 2.5484 no . .
C1 H3B 2.7862 no . .
C1 H4A 3.0632 no . .
C1 H4B 2.4359 no . .
C1 H14A 2.4885 no . .
C1 H14B 3.2541 no . .
C2 H4B 2.9001 no . .
C2 H24A 2.7955 no . .
C3 H1A 2.7857 no . .
C3 H1B 2.5449 no . .
C3 H24A 2.4638 no . .
C3 H24B 2.9648 no . .
C3 H34A 3.2575 no . .
C3 H34B 2.5044 no . .
C4 H1A 2.5730 no . .
C4 H1B 3.2933 no . .
C4 H2 3.0174 no . .
C4 H11 2.6260 no . .
C4 H14A 2.8856 no . .
C4 H14B 2.4655 no . .
C5 H6 3.1756 no . .
C5 H11 2.7032 no . .
C5 H14B 3.2208 no . .
C7 H8 2.6652 no . .
C8 H7 2.6816 no . .
C8 H10 3.2639 no . .
C9 H11 3.2852 no . .
C10 H8 3.2704 no . .
C11 H4A 2.8526 no . .
C11 H4B 2.9136 no . .
C11 H9 3.2791 no . .
C12 H4A 2.7704 no . .
C12 H4B 2.7910 no . .
C12 H7 3.3084 no . .
C12 H8 3.3035 no . .
C12 H10 3.2810 no . .
C13 H6 3.2555 no . .
C13 H9 3.2749 no . .
C13 H11 3.3091 no . .
C14 H1A 2.8375 no . .
C14 H1B 2.4538 no . .
C14 H4A 2.4191 no . .
C14 H4B 3.1685 no . .
C14 H21 2.6832 no . .
C15 H1B 2.7748 no . .
C15 H16 3.1816 no . .
C15 H21 2.6933 no . .
C17 H18 2.6722 no . .
C18 H17 2.6821 no . .
C18 H20 3.2459 no . .
C19 H21 3.2720 no . .
C20 H18 3.2515 no . .
C21 H14A 2.6669 no . .
C21 H14B 3.3191 no . .
C21 H19 3.2671 no . .
C22 H1B 3.5945 no . .
C22 H14A 2.6813 no . .
C22 H14B 3.0002 no . .
C22 H17 3.3015 no . .
C22 H18 3.3007 no . .
C22 H20 3.2679 no . .
C23 H16 3.2411 no . .
C23 H19 3.2738 no . .
C23 H21 3.3068 no . .
C24 H2 2.9862 no . .
C24 H3A 3.2876 no . .
C24 H3B 2.5801 no . .
C24 H31 2.6577 no . .
C24 H34A 2.4729 no . .
C24 H34B 2.8500 no . .
C25 H26 3.1695 no . .
C25 H31 2.6997 no . .
C25 H34A 2.9612 no . .
C27 H28 2.6859 no . .
C28 H27 2.6963 no . .
C28 H30 3.2453 no . .
C29 H31 3.2611 no . .
C30 H28 3.2533 no . .
C31 H24A 3.1116 no . .
C31 H24B 2.7591 no . .
C31 H29 3.2547 no . .
C32 H24A 2.8916 no . .
C32 H24B 2.7196 no . .
C32 H27 3.2975 no . .
C32 H28 3.3025 no . .
C32 H30 3.2723 no . .
C33 H26 3.2500 no . .
C33 H29 3.2642 no . .
C33 H31 3.2940 no . .
C34 H3A 2.4555 no . .
C34 H3B 2.8229 no . .
C34 H24A 3.2252 no . .
C34 H24B 2.4622 no . .
C34 H41 2.6667 no . .
C35 H3A 2.7066 no . .
C35 H36 3.1782 no . .
C35 H41 2.6917 no . .
C37 H38 2.6791 no . .
C38 H37 2.6788 no . .
C38 H40 3.2708 no . .
C39 H41 3.2624 no . .
C40 H38 3.2770 no . .
C41 H34A 3.3010 no . .
C41 H34B 2.6358 no . .
C41 H39 3.2554 no . .
C42 H3A 3.5424 no . .
C42 H34A 2.9687 no . .
C42 H34B 2.6584 no . .
C42 H37 3.2948 no . .
C42 H38 3.3100 no . .
C42 H40 3.2794 no . .
C43 H36 3.2386 no . .
C43 H39 3.2792 no . .
C43 H41 3.3047 no . .
C44 H6 3.4207 no . .
C44 H16 3.3238 no . .
C44 H26 3.4819 no . .
C44 H36 3.4792 no . .
H1A H2 2.2989 no . .
H1A H3A 2.9409 no . .
H1A H3B 2.7342 no . .
H1A H4A 2.9750 no . .
H1A H4B 2.2644 no . .
H1A H14A 2.6080 no . .
H1A H14B 3.5571 no . .
H1B H2 2.8675 no . .
H1B H3A 2.2198 no . .
H1B H3B 2.9364 no . .
H1B H4B 3.3780 no . .
H1B H14A 2.3681 no . .
H1B H14B 3.4141 no . .
H2 H3A 2.8695 no . .
H2 H3B 2.3016 no . .
H2 H4B 2.4960 no . .
H2 H24A 2.3599 no . .
H3A H24A 3.4204 no . .
H3A H34A 3.4201 no . .
H3A H34B 2.4208 no . .
H3B H24A 2.3884 no . .
H3B H24B 2.8275 no . .
H3B H34A 3.5698 no . .
H3B H34B 2.5962 no . .
H4A H11 2.3397 no . .
H4A H14A 2.6900 no . .
H4A H14B 2.1517 no . .
H4B H11 2.4791 no . .
H4B H14A 3.4010 no . .
H4B H14B 3.3322 no . .
H6 H7 2.3012 no . .
H6 H45B 3.4608 no . .
H7 H8 2.5180 no . .
H8 H9 2.3101 no . .
H9 H10 2.3600 no . .
H10 H11 2.3247 no . .
H14A H21 2.1205 no . .
H14B H21 2.9166 no . .
H16 H17 2.2895 no . .
H16 H36 3.5511 no . .
H17 H18 2.5248 no . .
H18 H19 2.2931 no . .
H19 H20 2.3546 no . .
H20 H21 2.3136 no . .
H24A H31 2.6997 no . .
H24A H34A 3.4076 no . .
H24A H34B 3.4922 no . .
H24B H31 2.2271 no . .
H24B H34A 2.2971 no . .
H24B H34B 2.6264 no . .
H26 H27 2.2832 no . .
H26 H45C 3.5425 no . .
H27 H28 2.5415 no . .
H28 H29 2.2954 no . .
H29 H30 2.3473 no . .
H30 H31 2.3048 no . .
H34A H41 2.9295 no . .
H34B H41 2.0732 no . .
H36 H37 2.2796 no . .
H37 H38 2.5268 no . .
H38 H39 2.3182 no . .
H39 H40 2.3507 no . .
H40 H41 2.3053 no . .
Cl1 H3A 3.5053 no . 4_565
Cl1 H3B 3.4168 no . 4_565
Cl1 H4A 3.1240 no . 2_545
Cl1 H7 3.2759 no . .
Cl1 H8 3.3738 no . 3_566
Cl1 H30 3.2847 no . 1_545
Cl2 H16 3.2241 no . .
Cl2 H24B 3.5654 no . 1_545
Cl2 H28 3.5646 no . 4_564
Cl2 H29 3.4721 no . 4_564
Cl2 H38 3.0784 no . 3_665
Cl2 H45A 3.4885 no . .
O2 H10 2.6819 no . 2_545
O3 H47C 2.5951 no . 2_655
O3 H49A 3.2479 no . .
O3 H49C 3.5620 no . .
O4 H4A 2.7418 no . 2_545
O4 H4B 3.0763 no . 2_545
O4 H6 2.5300 no . .
O4 H7 2.7765 no . .
O4 H11 2.4808 no . 2_545
O4 H30 2.8523 no . 1_545
O4 H45B 3.1891 no . .
O4 H49B 3.2573 no . .
O4 H49C 3.1830 no . .
O5 H3A 2.7543 no . 4_565
O5 H3B 2.9472 no . 4_565
O5 H29 3.2098 no . 1_545
O5 H30 2.9238 no . 1_545
O5 H34B 2.6972 no . 4_565
O5 H41 2.8689 no . 4_565
O5 H49C 3.2310 no . .
O6 H4A 2.6053 no . 2_545
O6 H8 3.0532 no . 3_566
O6 H9 3.0197 no . 3_566
O6 H14A 2.8151 no . 2_545
O6 H14B 3.0134 no . 2_545
O6 H17 3.0891 no . 4_555
O6 H18 3.1546 no . 4_555
O6 H30 3.5874 no . 1_545
O7 H1A 3.2251 no . 2_545
O7 H1A 2.9943 no . 4_565
O7 H1B 3.1048 no . 4_565
O7 H3A 3.1272 no . 4_565
O7 H3B 3.0163 no . 4_565
O7 H7 2.6547 no . .
O7 H8 2.8029 no . 3_566
O7 H14A 3.5958 no . 2_545
O8 H10 3.0681 no . 2_545
O8 H16 2.3311 no . .
O8 H17 3.5765 no . .
O8 H36 3.0119 no . .
O8 H45A 2.5993 no . .
O8 H45C 3.1521 no . .
O9 H27 3.2772 no . 2_645
O9 H28 2.6084 no . 4_564
O9 H29 3.2119 no . 4_564
O9 H36 3.4321 no . .
O9 H37 3.2847 no . 3_665
O9 H38 2.4837 no . 3_665
O10 H9 2.9107 no . 2_545
O10 H16 3.1149 no . .
O10 H17 2.8337 no . .
O10 H24B 3.3482 no . 1_545
O10 H28 3.3206 no . 4_564
O10 H29 2.4956 no . 4_564
O10 H34A 3.4398 no . 1_545
O10 H34B 2.8238 no . 1_545
O10 H38 3.5835 no . 3_665
O10 H41 3.1792 no . 1_545
O11 H24B 3.0824 no . 1_545
O11 H34A 3.0120 no . 1_545
O11 H34B 3.5536 no . 1_545
O11 H38 2.7090 no . 3_665
O11 H39 3.1234 no . 3_665
O11 H45A 3.4753 no . .
O11 H47A 2.3159 no . .
N3 H19 3.3847 no . 3_565
N3 H20 3.3894 no . 3_565
N3 H49B 3.5947 no . .
N5 H49A 3.1680 no . .
N6 H47C 3.5654 no . 2_655
N7 H26 3.5113 no . 2_645
N7 H34A 3.0397 no . 2_645
N7 H39 2.6871 no . 4_565
N7 H40 2.8074 no . 4_565
N7 H45C 2.9780 no . .
N7 H47A 3.5779 no . 2_655
N8 H1B 2.6873 no . 4_565
N8 H3A 2.8209 no . 4_565
C3 H8 3.3680 no . 2_555
C5 H19 3.0342 no . 3_565
C5 H20 3.4640 no . 4_565
C6 H4B 3.3528 no . 2_545
C6 H11 3.3203 no . 2_545
C6 H20 3.5791 no . 3_565
C6 H49B 2.8161 no . .
C7 H1A 3.3886 no . 2_545
C7 H2 3.5478 no . 2_545
C7 H4B 3.0718 no . 2_545
C7 H49B 3.0416 no . .
C8 H2 3.5117 no . 2_545
C8 H3B 2.6728 no . 2_545
C8 H20 3.3379 no . 4_565
C8 H21 2.8240 no . 4_565
C8 H24A 3.3567 no . 2_545
C9 H3B 2.9301 no . 2_545
C9 H16 3.3623 no . 2_555
C9 H20 3.3800 no . 4_565
C9 H21 3.0880 no . 4_565
C9 H24A 3.2207 no . 2_545
C9 H24B 3.2703 no . 2_545
C10 H16 3.2908 no . 2_555
C10 H20 3.1829 no . 4_565
C10 H24A 3.3110 no . 2_545
C10 H24B 3.2862 no . 2_545
C10 H31 3.0269 no . 2_545
C10 H45A 3.4493 no . 2_555
C11 H6 3.2373 no . 2_555
C11 H20 2.9249 no . 4_565
C11 H24A 3.5421 no . 2_545
C11 H31 3.2407 no . 2_545
C12 H19 3.0490 no . 3_565
C12 H20 2.8520 no . 4_565
C13 H2 3.4623 no . 2_545
C13 H3B 3.5482 no . 2_545
C13 H19 3.4904 no . 3_565
C13 H20 3.0878 no . 4_565
C13 H21 3.3459 no . 4_565
C13 H24A 3.5895 no . 2_545
C15 H21 3.4931 no . 3_565
C16 H9 3.0807 no . 2_545
C16 H10 3.3547 no . 2_545
C17 H9 3.2183 no . 2_545
C18 H4A 3.2817 no . 3_565
C18 H14B 2.8066 no . 3_565
C19 H4A 3.2854 no . 3_565
C19 H14B 2.8047 no . 3_565
C20 H14B 2.8532 no . 3_565
C21 H14B 2.9342 no . 3_565
C22 H14B 2.9849 no . 3_565
C23 H14B 2.9122 no . 3_565
C26 H38 3.4966 no . 4_565
C26 H49A 2.6876 no . .
C27 H37 3.4779 no . 4_565
C27 H38 3.1909 no . 4_565
C27 H49A 3.2182 no . .
C28 H17 3.0318 no . 4_565
C28 H18 3.4927 no . 4_565
C28 H47B 3.1341 no . 1_565
C29 H17 3.0232 no . 4_565
C29 H18 3.3966 no . 4_565
C29 H40 3.2238 no . 4_575
C29 H41 3.2887 no . 4_575
C29 H47B 3.3775 no . 1_565
C30 H18 3.1124 no . 4_565
C30 H40 3.2679 no . 4_575
C30 H45A 3.1764 no . 1_565
C30 H45B 3.3125 no . 1_565
C30 H47B 3.4296 no . 1_565
C31 H18 2.8857 no . 4_565
C31 H45A 3.1867 no . 1_565
C31 H47A 3.5272 no . 1_565
C31 H47B 3.2777 no . 1_565
C32 H18 2.9607 no . 4_565
C32 H47A 3.4115 no . 1_565
C32 H47B 3.0544 no . 1_565
C33 H18 3.2755 no . 4_565
C33 H47B 2.9700 no . 1_565
C34 H39 3.5118 no . 3_675
C36 H47B 3.3727 no . 2_655
C36 H47C 3.3104 no . 2_655
C37 H27 3.0453 no . 4_564
C38 H26 3.3099 no . 4_564
C38 H27 2.9419 no . 4_564
C38 H41 3.4327 no . 3_675
C39 H26 3.5683 no . 4_564
C39 H34A 3.2890 no . 3_675
C39 H41 3.4554 no . 3_675
C39 H45C 3.2771 no . 4_564
C40 H29 3.4353 no . 4_574
C40 H30 3.5202 no . 4_574
C40 H45B 3.3670 no . 4_564
C40 H45C 3.3508 no . 4_564
C41 H29 3.2081 no . 4_574
C42 H40 3.4618 no . 3_675
C43 H27 3.2591 no . 4_564
C43 H40 3.4776 no . 3_675
C44 H10 3.3587 no . 2_545
C44 H47C 3.4366 no . 2_655
C44 H49A 3.3205 no . .
C44 H49C 3.1554 no . .
C45 H10 3.3094 no . 2_545
C45 H30 2.9474 no . 1_545
C45 H31 3.5492 no . 1_545
C45 H40 3.5691 no . 4_565
C45 H47C 3.5412 no . 2_655
C45 H49C 2.9019 no . .
C46 H26 3.2344 no . 2_645
C46 H40 3.1521 no . 4_565
C46 H45C 3.4949 no . .
C47 H26 3.4094 no . 2_645
C47 H36 3.3376 no . 2_645
C47 H39 3.4454 no . 3_665
C48 H1B 3.2561 no . 4_565
C48 H3A 3.2215 no . 4_565
C49 H6 3.4163 no . .
C49 H26 3.3393 no . .
C49 H45B 2.9518 no . .
H1A O7 3.2251 no . 2_555
H1A O7 2.9943 no . 4_564
H1A C7 3.3886 no . 2_555
H1A H7 2.7670 no . 2_555
H1A H8 3.0447 no . 2_555
H1B O7 3.1048 no . 4_564
H1B N8 2.6873 no . 4_564
H1B C48 3.2561 no . 4_564
H2 C7 3.5478 no . 2_555
H2 C8 3.5117 no . 2_555
H2 C13 3.4623 no . 2_555
H2 H7 3.5295 no . 2_555
H2 H8 3.5174 no . 2_555
H2 H19 3.0735 no . 4_565
H3A Cl1 3.5053 no . 4_564
H3A O5 2.7543 no . 4_564
H3A O7 3.1272 no . 4_564
H3A N8 2.8209 no . 4_564
H3A C48 3.2215 no . 4_564
H3B Cl1 3.4168 no . 4_564
H3B O5 2.9472 no . 4_564
H3B O7 3.0163 no . 4_564
H3B C8 2.6728 no . 2_555
H3B C9 2.9301 no . 2_555
H3B C13 3.5482 no . 2_555
H3B H8 2.4503 no . 2_555
H3B H9 2.9128 no . 2_555
H4A Cl1 3.1240 no . 2_555
H4A O4 2.7418 no . 2_555
H4A O6 2.6053 no . 2_555
H4A C18 3.2817 no . 3_565
H4A C19 3.2854 no . 3_565
H4A H18 3.2358 no . 3_565
H4A H19 3.2755 no . 3_565
H4B O4 3.0763 no . 2_555
H4B C6 3.3528 no . 2_555
H4B C7 3.0718 no . 2_555
H4B H6 3.2437 no . 2_555
H4B H7 2.7635 no . 2_555
H4B H20 3.5521 no . 4_565
H6 O4 2.5300 no . .
H6 C11 3.2373 no . 2_545
H6 C49 3.4163 no . .
H6 H4B 3.2437 no . 2_545
H6 H10 3.4204 no . 2_545
H6 H11 2.6287 no . 2_545
H6 H49B 2.6463 no . .
H6 H49C 3.3807 no . .
H7 Cl1 3.2759 no . .
H7 O4 2.7765 no . .
H7 O7 2.6547 no . .
H7 H1A 2.7670 no . 2_545
H7 H2 3.5295 no . 2_545
H7 H4B 2.7635 no . 2_545
H7 H49B 3.0374 no . .
H8 Cl1 3.3738 no . 3_566
H8 O6 3.0532 no . 3_566
H8 O7 2.8029 no . 3_566
H8 C3 3.3680 no . 2_545
H8 H1A 3.0447 no . 2_545
H8 H2 3.5174 no . 2_545
H8 H3B 2.4503 no . 2_545
H8 H14A 3.1641 no . 4_565
H8 H21 2.8744 no . 4_565
H9 O6 3.0197 no . 3_566
H9 O10 2.9107 no . 2_555
H9 C16 3.0807 no . 2_555
H9 C17 3.2183 no . 2_555
H9 H3B 2.9128 no . 2_545
H9 H16 2.8821 no . 2_555
H9 H17 3.1151 no . 2_555
H9 H21 3.2966 no . 4_565
H9 H24A 3.5926 no . 2_545
H9 H24B 3.2816 no . 2_545
H10 O2 2.6819 no . 2_555
H10 O8 3.0681 no . 2_555
H10 C16 3.3547 no . 2_555
H10 C44 3.3587 no . 2_555
H10 C45 3.3094 no . 2_555
H10 H6 3.4204 no . 2_555
H10 H16 2.7427 no . 2_555
H10 H24B 3.2998 no . 2_545
H10 H31 2.7834 no . 2_545
H10 H45A 2.5804 no . 2_555
H11 O4 2.4808 no . 2_555
H11 C6 3.3203 no . 2_555
H11 H6 2.6287 no . 2_555
H11 H20 3.3630 no . 4_565
H11 H31 3.1605 no . 2_545
H14A O6 2.8151 no . 2_555
H14A O7 3.5958 no . 2_555
H14A H8 3.1641 no . 4_564
H14B O6 3.0134 no . 2_555
H14B C18 2.8066 no . 3_565
H14B C19 2.8047 no . 3_565
H14B C20 2.8532 no . 3_565
H14B C21 2.9342 no . 3_565
H14B C22 2.9849 no . 3_565
H14B C23 2.9122 no . 3_565
H14B H18 3.3262 no . 3_565
H14B H19 3.3477 no . 3_565
H14B H20 3.4010 no . 3_565
H14B H21 3.5056 no . 3_565
H16 Cl2 3.2241 no . .
H16 O8 2.3311 no . .
H16 O10 3.1149 no . .
H16 C9 3.3623 no . 2_545
H16 C10 3.2908 no . 2_545
H16 H9 2.8821 no . 2_545
H16 H10 2.7427 no . 2_545
H17 O6 3.0891 no . 4_554
H17 O8 3.5765 no . .
H17 O10 2.8337 no . .
H17 C28 3.0318 no . 4_564
H17 C29 3.0232 no . 4_564
H17 H9 3.1151 no . 2_545
H17 H28 3.1387 no . 4_564
H17 H29 3.0886 no . 4_564
H18 O6 3.1546 no . 4_554
H18 C28 3.4927 no . 4_564
H18 C29 3.3966 no . 4_564
H18 C30 3.1124 no . 4_564
H18 C31 2.8857 no . 4_564
H18 C32 2.9607 no . 4_564
H18 C33 3.2755 no . 4_564
H18 H4A 3.2358 no . 3_565
H18 H14B 3.3262 no . 3_565
H18 H30 3.5966 no . 4_564
H18 H31 3.2620 no . 4_564
H19 N3 3.3847 no . 3_565
H19 C5 3.0342 no . 3_565
H19 C12 3.0490 no . 3_565
H19 C13 3.4904 no . 3_565
H19 H2 3.0735 no . 4_564
H19 H4A 3.2755 no . 3_565
H19 H14B 3.3477 no . 3_565
H19 H24A 2.9469 no . 4_564
H20 N3 3.3894 no . 3_565
H20 C5 3.4640 no . 4_564
H20 C6 3.5791 no . 3_565
H20 C8 3.3379 no . 4_564
H20 C9 3.3800 no . 4_564
H20 C10 3.1829 no . 4_564
H20 C11 2.9249 no . 4_564
H20 C12 2.8520 no . 4_564
H20 C13 3.0878 no . 4_564
H20 H4B 3.5521 no . 4_564
H20 H11 3.3630 no . 4_564
H20 H14B 3.4010 no . 3_565
H21 C8 2.8240 no . 4_564
H21 C9 3.0880 no . 4_564
H21 C13 3.3459 no . 4_564
H21 C15 3.4931 no . 3_565
H21 H8 2.8744 no . 4_564
H21 H9 3.2966 no . 4_564
H21 H14B 3.5056 no . 3_565
H24A C8 3.3567 no . 2_555
H24A C9 3.2207 no . 2_555
H24A C10 3.3110 no . 2_555
H24A C11 3.5421 no . 2_555
H24A C13 3.5895 no . 2_555
H24A H9 3.5926 no . 2_555
H24A H19 2.9469 no . 4_565
H24B Cl2 3.5654 no . 1_565
H24B O10 3.3482 no . 1_565
H24B O11 3.0824 no . 1_565
H24B C9 3.2703 no . 2_555
H24B C10 3.2862 no . 2_555
H24B H9 3.2816 no . 2_555
H24B H10 3.2998 no . 2_555
H26 N7 3.5113 no . 2_655
H26 C38 3.3099 no . 4_565
H26 C39 3.5683 no . 4_565
H26 C46 3.2344 no . 2_655
H26 C47 3.4094 no . 2_655
H26 C49 3.3393 no . .
H26 H38 3.0430 no . 4_565
H26 H39 3.4902 no . 4_565
H26 H47A 3.5295 no . 2_655
H26 H47C 2.9420 no . 2_655
H26 H49A 2.5444 no . .
H26 H49C 3.3460 no . .
H27 O9 3.2772 no . 2_655
H27 C37 3.0453 no . 4_565
H27 C38 2.9419 no . 4_565
H27 C43 3.2591 no . 4_565
H27 H37 2.5650 no . 4_565
H27 H38 2.4252 no . 4_565
H27 H49A 3.4577 no . .
H28 Cl2 3.5646 no . 4_565
H28 O9 2.6084 no . 4_565
H28 O10 3.3206 no . 4_565
H28 H17 3.1387 no . 4_565
H28 H37 3.2214 no . 2_655
H28 H37 3.1743 no . 4_565
H28 H47B 3.5957 no . 1_565
H29 Cl2 3.4721 no . 4_565
H29 O5 3.2098 no . 1_565
H29 O9 3.2119 no . 4_565
H29 O10 2.4956 no . 4_565
H29 C40 3.4353 no . 4_575
H29 C41 3.2081 no . 4_575
H29 H17 3.0886 no . 4_565
H29 H40 2.9349 no . 4_575
H29 H41 2.4597 no . 4_575
H30 Cl1 3.2847 no . 1_565
H30 O4 2.8523 no . 1_565
H30 O5 2.9238 no . 1_565
H30 O6 3.5874 no . 1_565
H30 C40 3.5202 no . 4_575
H30 C45 2.9474 no . 1_565
H30 H18 3.5966 no . 4_565
H30 H40 2.9933 no . 4_575
H30 H41 3.4302 no . 4_575
H30 H45A 2.6543 no . 1_565
H30 H45B 2.4652 no . 1_565
H30 H45C 3.3186 no . 1_565
H31 C10 3.0269 no . 2_555
H31 C11 3.2407 no . 2_555
H31 C45 3.5492 no . 1_565
H31 H10 2.7834 no . 2_555
H31 H11 3.1605 no . 2_555
H31 H18 3.2620 no . 4_565
H31 H45A 2.6749 no . 1_565
H34A O10 3.4398 no . 1_565
H34A O11 3.0120 no . 1_565
H34A N7 3.0397 no . 2_655
H34A C39 3.2890 no . 3_675
H34A H39 2.6989 no . 3_675
H34A H47A 3.3317 no . 1_565
H34B O5 2.6972 no . 4_564
H34B O10 2.8238 no . 1_565
H34B O11 3.5536 no . 1_565
H36 O8 3.0119 no . .
H36 O9 3.4321 no . .
H36 C47 3.3376 no . 2_655
H36 H47B 3.1367 no . 2_655
H36 H47C 2.8756 no . 2_655
H37 O9 3.2847 no . 3_665
H37 C27 3.4779 no . 4_564
H37 H27 2.5650 no . 4_564
H37 H28 3.2214 no . 2_645
H37 H28 3.1743 no . 4_564
H38 Cl2 3.0784 no . 3_665
H38 O9 2.4837 no . 3_665
H38 O10 3.5835 no . 3_665
H38 O11 2.7090 no . 3_665
H38 C26 3.4966 no . 4_564
H38 C27 3.1909 no . 4_564
H38 H26 3.0430 no . 4_564
H38 H27 2.4252 no . 4_564
H39 O11 3.1234 no . 3_665
H39 N7 2.6871 no . 4_564
H39 C34 3.5118 no . 3_675
H39 C47 3.4454 no . 3_665
H39 H26 3.4902 no . 4_564
H39 H34A 2.6989 no . 3_675
H39 H45C 2.9597 no . 4_564
H39 H47A 2.8035 no . 3_665
H39 H47C 3.1926 no . 3_665
H40 N7 2.8074 no . 4_564
H40 C29 3.2238 no . 4_574
H40 C30 3.2679 no . 4_574
H40 C42 3.4618 no . 3_675
H40 C43 3.4776 no . 3_675
H40 C45 3.5691 no . 4_564
H40 C46 3.1521 no . 4_564
H40 H29 2.9349 no . 4_574
H40 H30 2.9933 no . 4_574
H40 H45B 3.2477 no . 4_564
H40 H45C 3.0979 no . 4_564
H41 O5 2.8689 no . 4_564
H41 O10 3.1792 no . 1_565
H41 C29 3.2887 no . 4_574
H41 C38 3.4327 no . 3_675
H41 C39 3.4554 no . 3_675
H41 H29 2.4597 no . 4_574
H41 H30 3.4302 no . 4_574
H45A Cl2 3.4885 no . .
H45A O8 2.5993 no . .
H45A O11 3.4753 no . .
H45A C10 3.4493 no . 2_545
H45A C30 3.1764 no . 1_545
H45A C31 3.1867 no . 1_545
H45A H10 2.5804 no . 2_545
H45A H30 2.6543 no . 1_545
H45A H31 2.6749 no . 1_545
H45B O4 3.1891 no . .
H45B C30 3.3125 no . 1_545
H45B C40 3.3670 no . 4_565
H45B C49 2.9518 no . .
H45B H30 2.4652 no . 1_545
H45B H40 3.2477 no . 4_565
H45B H49A 3.1988 no . .
H45B H49B 3.2379 no . .
H45B H49C 2.0897 no . .
H45C O8 3.1521 no . .
H45C N7 2.9780 no . .
H45C C39 3.2771 no . 4_565
H45C C40 3.3508 no . 4_565
H45C C46 3.4949 no . .
H45C H30 3.3186 no . 1_545
H45C H39 2.9597 no . 4_565
H45C H40 3.0979 no . 4_565
H45C H47C 2.8053 no . 2_655
H45C H49C 3.3119 no . .
H47A O11 2.3159 no . .
H47A N7 3.5779 no . 2_645
H47A C31 3.5272 no . 1_545
H47A C32 3.4115 no . 1_545
H47A H26 3.5295 no . 2_645
H47A H34A 3.3317 no . 1_545
H47A H39 2.8035 no . 3_665
H47B C28 3.1341 no . 1_545
H47B C29 3.3775 no . 1_545
H47B C30 3.4296 no . 1_545
H47B C31 3.2777 no . 1_545
H47B C32 3.0544 no . 1_545
H47B C33 2.9700 no . 1_545
H47B C36 3.3727 no . 2_645
H47B H28 3.5957 no . 1_545
H47B H36 3.1367 no . 2_645
H47C O3 2.5951 no . 2_645
H47C N6 3.5654 no . 2_645
H47C C36 3.3104 no . 2_645
H47C C44 3.4366 no . 2_645
H47C C45 3.5412 no . 2_645
H47C H26 2.9420 no . 2_645
H47C H36 2.8756 no . 2_645
H47C H39 3.1926 no . 3_665
H47C H45C 2.8053 no . 2_645
H49A O3 3.2479 no . .
H49A N5 3.1680 no . .
H49A C26 2.6876 no . .
H49A C27 3.2182 no . .
H49A C44 3.3205 no . .
H49A H26 2.5444 no . .
H49A H27 3.4577 no . .
H49A H45B 3.1988 no . .
H49B O4 3.2573 no . .
H49B N3 3.5947 no . .
H49B C6 2.8161 no . .
H49B C7 3.0416 no . .
H49B H6 2.6463 no . .
H49B H7 3.0374 no . .
H49B H45B 3.2379 no . .
H49C O3 3.5620 no . .
H49C O4 3.1830 no . .
H49C O5 3.2310 no . .
H49C C44 3.1554 no . .
H49C C45 2.9019 no . .
H49C H6 3.3807 no . .
H49C H26 3.3460 no . .
H49C H45B 2.0897 no . .
H49C H45C 3.3119 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
#==============================================================================
####################################################################### 
# 
# 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_1-isoHTQHPN-ZnClO4-120111
_database_code_depnum_ccdc_archive 'CCDC 1436161'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C46 H51 Cl3 N6 O17 Zn2'
_chemical_formula_moiety         'C46 H51 Cl3 N6 O17 Zn2'
_chemical_formula_weight         1197.06
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.275(3)
_cell_length_b                   18.349(5)
_cell_length_c                   12.715(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.275(3)
_cell_angle_gamma                90.0000
_cell_volume                     2467.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6922
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232.00
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.964

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            19314
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_full        27.460
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11172
_reflns_number_gt                9036
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1444
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11172
_refine_ls_number_parameters     667
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0620P)²+0.3078P] 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         1.17
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5378 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.002(13)

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37353(5) 0.79781(3) 0.76725(5) 0.03034(14) Uani 1 2 d . . .
Zn2 Zn 0.28830(6) 0.89681(4) 0.50088(5) 0.03821(17) Uani 1 2 d . . .
Cl1 Cl 0.53419(15) 0.71890(8) 0.13690(16) 0.0450(4) Uani 1 2 d . . .
Cl2 Cl 0.22240(14) 1.03965(9) 0.23698(15) 0.0461(4) Uani 1 2 d . . .
Cl3 Cl 0.87452(16) 0.83325(12) 0.64717(19) 0.0636(5) Uani 1 2 d . . .
O1 O 0.3621(3) 0.8192(2) 0.6132(3) 0.0323(8) Uani 1 2 d . . .
O2 O 0.2280(4) 0.8494(2) 0.8009(4) 0.0483(11) Uani 1 2 d . . .
O3 O 0.1645(6) 0.9582(4) 0.5489(5) 0.085(2) Uani 1 2 d . . .
O4 O 0.6093(5) 0.6555(3) 0.1380(6) 0.075(2) Uani 1 2 d . . .
O5 O 0.5347(6) 0.7680(3) 0.0493(5) 0.0621(14) Uani 1 2 d . . .
O6 O 0.4073(4) 0.6968(3) 0.1208(5) 0.0672(16) Uani 1 2 d . . .
O7 O 0.5863(6) 0.7560(3) 0.2439(5) 0.0757(17) Uani 1 2 d . . .
O8 O 0.1551(5) 1.1064(3) 0.2215(5) 0.0702(16) Uani 1 2 d . . .
O9 O 0.1608(8) 0.9873(3) 0.2836(7) 0.103(3) Uani 1 2 d . . .
O10 O 0.3490(5) 1.0525(4) 0.3130(4) 0.0754(18) Uani 1 2 d . . .
O11 O 0.2293(5) 1.0151(4) 0.1316(5) 0.0762(18) Uani 1 2 d . . .
O12 O 0.9820(6) 0.8347(6) 0.6209(6) 0.124(3) Uani 1 2 d . . .
O13 O 0.8998(9) 0.7748(4) 0.7308(9) 0.135(4) Uani 1 2 d . . .
O14 O 0.8516(12) 0.8980(5) 0.6905(7) 0.172(5) Uani 1 2 d . . .
O15 O 0.7766(10) 0.8190(7) 0.5541(14) 0.278(10) Uani 1 2 d . . .
O16 O 0.1438(10) 1.1097(9) 0.4709(10) 0.208(7) Uani 1 2 d . . .
O17 O 1.1114(15) 0.9845(9) 0.7273(7) 0.273(11) Uani 1 2 d . . .
N1 N 0.5414(4) 0.7361(2) 0.7836(4) 0.0272(9) Uani 1 2 d . . .
N2 N 0.4024(4) 0.8518(3) 0.4085(4) 0.0322(10) Uani 1 2 d . . .
N3 N 0.3102(4) 0.6944(3) 0.7863(4) 0.0312(9) Uani 1 2 d . . .
N4 N 0.5063(4) 0.8754(2) 0.8453(4) 0.0321(10) Uani 1 2 d . . .
N5 N 0.1533(4) 0.8401(3) 0.3774(4) 0.0375(11) Uani 1 2 d . . .
N6 N 0.4320(5) 0.9721(3) 0.5378(4) 0.0415(12) Uani 1 2 d . . .
C1 C 0.5255(5) 0.7269(3) 0.6627(4) 0.0313(11) Uani 1 2 d . . .
C2 C 0.4780(4) 0.7973(3) 0.5984(4) 0.0290(10) Uani 1 2 d . . .
C3 C 0.4509(5) 0.7852(3) 0.4736(4) 0.0347(12) Uani 1 2 d . . .
C4 C 0.5333(5) 0.6648(3) 0.8340(5) 0.0320(12) Uani 1 2 d . . .
C5 C 0.3966(4) 0.6418(3) 0.8094(4) 0.0278(10) Uani 1 2 d . . .
C6 C 0.1859(5) 0.6775(4) 0.7662(5) 0.0389(13) Uani 1 2 d . . .
C7 C 0.1480(6) 0.6089(4) 0.7726(6) 0.0431(14) Uani 1 2 d . . .
C8 C 0.2019(6) 0.4753(4) 0.7999(5) 0.0444(15) Uani 1 2 d . . .
C9 C 0.2911(6) 0.4224(3) 0.8239(5) 0.0430(14) Uani 1 2 d . . .
C10 C 0.4211(6) 0.4388(3) 0.8481(5) 0.0383(13) Uani 1 2 d . . .
C11 C 0.4561(5) 0.5108(3) 0.8432(5) 0.0313(11) Uani 1 2 d . . .
C12 C 0.3654(5) 0.5670(3) 0.8175(4) 0.0312(11) Uani 1 2 d . . .
C13 C 0.2373(5) 0.5492(3) 0.7960(5) 0.0350(12) Uani 1 2 d . . .
C14 C 0.6539(5) 0.7775(3) 0.8485(5) 0.0286(11) Uani 1 2 d . . .
C15 C 0.6277(5) 0.8560(3) 0.8662(5) 0.0292(11) Uani 1 2 d . . .
C16 C 0.4785(6) 0.9462(3) 0.8585(5) 0.0394(13) Uani 1 2 d . . .
C17 C 0.5651(6) 1.0002(3) 0.8898(5) 0.0418(14) Uani 1 2 d . . .
C18 C 0.7922(6) 1.0350(3) 0.9490(5) 0.0420(14) Uani 1 2 d . . .
C19 C 0.9152(6) 1.0138(3) 0.9814(6) 0.0445(14) Uani 1 2 d . . .
C20 C 0.9476(6) 0.9398(4) 0.9787(6) 0.0432(14) Uani 1 2 d . . .
C21 C 0.8566(5) 0.8881(3) 0.9404(5) 0.0394(13) Uani 1 2 d . . .
C22 C 0.7267(5) 0.9071(3) 0.9072(4) 0.0293(10) Uani 1 2 d . . .
C23 C 0.6940(5) 0.9814(3) 0.9140(5) 0.0339(12) Uani 1 2 d . . .
C24 C 0.3163(5) 0.8347(4) 0.2935(4) 0.0336(12) Uani 1 2 d . . .
C25 C 0.1848(5) 0.8158(3) 0.2927(4) 0.0326(12) Uani 1 2 d . . .
C26 C 0.0347(6) 0.8243(4) 0.3815(6) 0.0499(18) Uani 1 2 d . . .
C27 C -0.0522(5) 0.7838(4) 0.3006(5) 0.0433(15) Uani 1 2 d . . .
C28 C -0.1073(5) 0.7141(4) 0.1226(6) 0.0449(15) Uani 1 2 d . . .
C29 C -0.0749(5) 0.6905(3) 0.0348(6) 0.0435(15) Uani 1 2 d . . .
C30 C 0.0447(5) 0.7077(3) 0.0293(5) 0.0387(13) Uani 1 2 d . . .
C31 C 0.1296(5) 0.7488(3) 0.1105(5) 0.0339(12) Uani 1 2 d . . .
C32 C 0.0996(5) 0.7745(3) 0.2033(5) 0.0317(11) Uani 1 2 d . . .
C33 C -0.0218(5) 0.7578(4) 0.2099(5) 0.0417(14) Uani 1 2 d . . .
C34 C 0.5045(5) 0.9030(3) 0.4098(5) 0.0390(13) Uani 1 2 d . . .
C35 C 0.5191(6) 0.9645(3) 0.4926(5) 0.0422(14) Uani 1 2 d . . .
C36 C 0.4409(8) 1.0293(4) 0.6108(6) 0.0571(19) Uani 1 2 d . . .
C37 C 0.5430(9) 1.0755(4) 0.6395(6) 0.065(2) Uani 1 2 d . . .
C38 C 0.7424(11) 1.1155(5) 0.6211(8) 0.089(4) Uani 1 2 d . . .
C39 C 0.8274(11) 1.1090(6) 0.5691(8) 0.102(4) Uani 1 2 d . . .
C40 C 0.8148(10) 1.0557(6) 0.4896(7) 0.097(4) Uani 1 2 d . . .
C41 C 0.7190(8) 1.0060(5) 0.4654(6) 0.076(3) Uani 1 2 d . . .
C42 C 0.6270(7) 1.0128(4) 0.5173(5) 0.0514(18) Uani 1 2 d . . .
C43 C 0.6374(9) 1.0695(4) 0.5953(6) 0.061(2) Uani 1 2 d . . .
C44 C 0.2199(7) 0.8436(4) 0.9111(6) 0.0584(19) Uani 1 2 d . . .
C45 C 0.1995(14) 1.1546(7) 0.585(2) 0.197(11) Uani 1 2 d . . .
C46 C 1.1167(9) 1.0317(5) 0.7992(8) 0.077(3) Uani 1 2 d . . .
H1A H 0.46441 0.68721 0.62989 0.0375 Uiso 1 2 calc R . .
H1B H 0.60747 0.71321 0.65596 0.0375 Uiso 1 2 calc R . .
H2 H 0.54302 0.83645 0.62677 0.0348 Uiso 1 2 calc R . .
H3A H 0.52955 0.76979 0.46192 0.0416 Uiso 1 2 calc R . .
H3B H 0.38798 0.74565 0.44642 0.0416 Uiso 1 2 calc R . .
H4A H 0.57712 0.66759 0.9162 0.0384 Uiso 1 2 calc R . .
H4B H 0.57683 0.62767 0.80412 0.0384 Uiso 1 2 calc R . .
H6 H 0.12489 0.71551 0.74729 0.0467 Uiso 1 2 calc R . .
H7 H 0.0617 0.59933 0.76153 0.0517 Uiso 1 2 calc R . .
H8 H 0.11595 0.46301 0.7857 0.0533 Uiso 1 2 calc R . .
H9 H 0.26615 0.37297 0.82455 0.0516 Uiso 1 2 calc R . .
H10 H 0.48277 0.40119 0.86727 0.0460 Uiso 1 2 calc R . .
H11 H 0.5424 0.52236 0.85739 0.0375 Uiso 1 2 calc R . .
H14A H 0.71589 0.77542 0.80932 0.0343 Uiso 1 2 calc R . .
H14B H 0.69285 0.75389 0.92254 0.0343 Uiso 1 2 calc R . .
H16 H 0.39259 0.95844 0.84489 0.0473 Uiso 1 2 calc R . .
H17 H 0.54049 1.04912 0.89547 0.0501 Uiso 1 2 calc R . .
H18 H 0.77151 1.08519 0.94972 0.0504 Uiso 1 2 calc R . .
H19 H 0.98029 1.04935 1.00617 0.0534 Uiso 1 2 calc R . .
H20 H 1.03411 0.92589 1.00389 0.0519 Uiso 1 2 calc R . .
H21 H 0.88005 0.83879 0.93582 0.0473 Uiso 1 2 calc R . .
H24A H 0.35076 0.79315 0.26354 0.0403 Uiso 1 2 calc R . .
H24B H 0.31114 0.87728 0.24417 0.0403 Uiso 1 2 calc R . .
H26 H 0.01309 0.84217 0.44263 0.0598 Uiso 1 2 calc R . .
H27 H -0.13245 0.77355 0.30608 0.0519 Uiso 1 2 calc R . .
H28 H -0.1875 0.70158 0.12625 0.0539 Uiso 1 2 calc R . .
H29 H -0.13297 0.6623 -0.02297 0.0522 Uiso 1 2 calc R . .
H30 H 0.06662 0.69038 -0.03196 0.0465 Uiso 1 2 calc R . .
H31 H 0.20927 0.76022 0.10471 0.0406 Uiso 1 2 calc R . .
H34A H 0.4856 0.92366 0.33379 0.0468 Uiso 1 2 calc R . .
H34B H 0.58524 0.87597 0.42953 0.0468 Uiso 1 2 calc R . .
H36 H 0.3759 1.0368 0.64124 0.0685 Uiso 1 2 calc R . .
H37 H 0.54845 1.11308 0.69234 0.0777 Uiso 1 2 calc R . .
H38 H 0.75397 1.15209 0.6766 0.1072 Uiso 1 2 calc R . .
H39 H 0.89712 1.14154 0.58755 0.1219 Uiso 1 2 calc R . .
H40 H 0.87348 1.05359 0.45111 0.1165 Uiso 1 2 calc R . .
H41 H 0.71407 0.96739 0.41431 0.0916 Uiso 1 2 calc R . .
H44A H 0.21113 0.79227 0.92825 0.0701 Uiso 1 2 calc R . .
H44B H 0.14627 0.87099 0.91355 0.0701 Uiso 1 2 calc R . .
H44C H 0.29683 0.86368 0.96649 0.0701 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O1 1.957(4) yes . .
Zn1 O2 2.064(5) yes . .
Zn1 N1 2.153(5) yes . .
Zn1 N3 2.071(5) yes . .
Zn1 N4 2.055(4) yes . .
Zn2 O1 1.984(4) yes . .
Zn2 O3 2.044(7) yes . .
Zn2 N2 2.182(5) yes . .
Zn2 N5 2.051(4) yes . .
Zn2 N6 2.056(5) yes . .
Cl1 O4 1.436(5) yes . .
Cl1 O5 1.435(6) yes . .
Cl1 O6 1.431(5) yes . .
Cl1 O7 1.450(6) yes . .
Cl2 O8 1.418(6) yes . .
Cl2 O9 1.429(9) yes . .
Cl2 O10 1.439(5) yes . .
Cl2 O11 1.441(7) yes . .
Cl3 O12 1.365(9) yes . .
Cl3 O13 1.467(10) yes . .
Cl3 O14 1.371(11) yes . .
Cl3 O15 1.335(13) yes . .
O1 C2 1.440(7) yes . .
O2 C44 1.438(10) yes . .
O16 C45 1.60(3) yes . .
O17 C46 1.247(17) yes . .
N1 C1 1.495(7) yes . .
N1 C4 1.473(7) yes . .
N1 C14 1.463(6) yes . .
N2 C3 1.471(7) yes . .
N2 C24 1.482(6) yes . .
N2 C34 1.481(8) yes . .
N3 C5 1.329(7) yes . .
N3 C6 1.370(7) yes . .
N4 C15 1.348(7) yes . .
N4 C16 1.361(8) yes . .
N5 C25 1.323(8) yes . .
N5 C26 1.387(9) yes . .
N6 C35 1.306(10) yes . .
N6 C36 1.381(9) yes . .
C1 C2 1.523(8) yes . .
C2 C3 1.524(8) yes . .
C4 C5 1.523(7) yes . .
C5 C12 1.428(8) yes . .
C6 C7 1.342(9) yes . .
C7 C13 1.446(9) yes . .
C8 C9 1.355(9) yes . .
C8 C13 1.419(9) yes . .
C9 C10 1.421(10) yes . .
C10 C11 1.386(8) yes . .
C11 C12 1.409(8) yes . .
C12 C13 1.412(8) yes . .
C14 C15 1.504(7) yes . .
C15 C22 1.413(7) yes . .
C16 C17 1.350(9) yes . .
C17 C23 1.421(9) yes . .
C18 C19 1.360(9) yes . .
C18 C23 1.431(8) yes . .
C19 C20 1.410(9) yes . .
C20 C21 1.357(8) yes . .
C21 C22 1.420(8) yes . .
C22 C23 1.423(8) yes . .
C24 C25 1.520(8) yes . .
C25 C32 1.426(7) yes . .
C26 C27 1.368(8) yes . .
C27 C33 1.397(10) yes . .
C28 C29 1.361(11) yes . .
C28 C33 1.435(8) yes . .
C29 C30 1.410(9) yes . .
C30 C31 1.366(7) yes . .
C31 C32 1.415(9) yes . .
C32 C33 1.433(9) yes . .
C34 C35 1.513(9) yes . .
C35 C42 1.448(10) yes . .
C36 C37 1.373(12) yes . .
C37 C43 1.370(15) yes . .
C38 C39 1.345(19) yes . .
C38 C43 1.396(14) yes . .
C39 C40 1.378(15) yes . .
C40 C41 1.365(14) yes . .
C41 C42 1.415(13) yes . .
C42 C43 1.414(10) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2 1.000 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Zn1 O2 109.53(18) yes . . .
O1 Zn1 N1 87.30(17) yes . . .
O1 Zn1 N3 113.26(17) yes . . .
O1 Zn1 N4 97.39(18) yes . . .
O2 Zn1 N1 163.10(19) yes . . .
O2 Zn1 N3 93.74(19) yes . . .
O2 Zn1 N4 94.62(18) yes . . .
N1 Zn1 N3 80.44(18) yes . . .
N1 Zn1 N4 81.28(17) yes . . .
N3 Zn1 N4 143.24(17) yes . . .
O1 Zn2 O3 109.9(2) yes . . .
O1 Zn2 N2 86.43(17) yes . . .
O1 Zn2 N5 101.65(18) yes . . .
O1 Zn2 N6 102.54(17) yes . . .
O3 Zn2 N2 163.7(2) yes . . .
O3 Zn2 N5 96.1(2) yes . . .
O3 Zn2 N6 97.3(2) yes . . .
N2 Zn2 N5 79.37(19) yes . . .
N2 Zn2 N6 79.2(2) yes . . .
N5 Zn2 N6 146.4(2) yes . . .
O4 Cl1 O5 110.8(4) yes . . .
O4 Cl1 O6 109.2(3) yes . . .
O4 Cl1 O7 108.9(4) yes . . .
O5 Cl1 O6 109.8(3) yes . . .
O5 Cl1 O7 108.9(3) yes . . .
O6 Cl1 O7 109.1(4) yes . . .
O8 Cl2 O9 109.0(4) yes . . .
O8 Cl2 O10 108.1(4) yes . . .
O8 Cl2 O11 109.8(4) yes . . .
O9 Cl2 O10 110.0(4) yes . . .
O9 Cl2 O11 111.4(4) yes . . .
O10 Cl2 O11 108.4(3) yes . . .
O12 Cl3 O13 103.0(6) yes . . .
O12 Cl3 O14 112.9(7) yes . . .
O12 Cl3 O15 108.6(8) yes . . .
O13 Cl3 O14 111.0(6) yes . . .
O13 Cl3 O15 113.1(7) yes . . .
O14 Cl3 O15 108.3(7) yes . . .
Zn1 O1 Zn2 136.9(2) yes . . .
Zn1 O1 C2 109.1(3) yes . . .
Zn2 O1 C2 106.2(3) yes . . .
Zn1 O2 C44 119.4(4) yes . . .
Zn1 N1 C1 99.9(3) yes . . .
Zn1 N1 C4 108.9(4) yes . . .
Zn1 N1 C14 110.1(3) yes . . .
C1 N1 C4 110.1(4) yes . . .
C1 N1 C14 114.2(5) yes . . .
C4 N1 C14 112.8(4) yes . . .
Zn2 N2 C3 100.7(4) yes . . .
Zn2 N2 C24 107.8(3) yes . . .
Zn2 N2 C34 110.8(4) yes . . .
C3 N2 C24 111.6(4) yes . . .
C3 N2 C34 112.6(4) yes . . .
C24 N2 C34 112.7(5) yes . . .
Zn1 N3 C5 115.8(4) yes . . .
Zn1 N3 C6 123.8(4) yes . . .
C5 N3 C6 120.1(5) yes . . .
Zn1 N4 C15 115.7(4) yes . . .
Zn1 N4 C16 124.1(4) yes . . .
C15 N4 C16 119.3(5) yes . . .
Zn2 N5 C25 117.2(4) yes . . .
Zn2 N5 C26 123.2(4) yes . . .
C25 N5 C26 119.6(5) yes . . .
Zn2 N6 C35 118.8(4) yes . . .
Zn2 N6 C36 122.1(5) yes . . .
C35 N6 C36 119.1(6) yes . . .
N1 C1 C2 110.6(5) yes . . .
O1 C2 C1 109.4(5) yes . . .
O1 C2 C3 108.3(4) yes . . .
C1 C2 C3 110.0(5) yes . . .
N2 C3 C2 111.5(5) yes . . .
N1 C4 C5 111.6(4) yes . . .
N3 C5 C4 117.1(5) yes . . .
N3 C5 C12 122.3(5) yes . . .
C4 C5 C12 120.6(4) yes . . .
N3 C6 C7 121.8(6) yes . . .
C6 C7 C13 120.6(6) yes . . .
C9 C8 C13 119.8(6) yes . . .
C8 C9 C10 121.7(6) yes . . .
C9 C10 C11 118.8(6) yes . . .
C10 C11 C12 120.8(5) yes . . .
C5 C12 C11 122.9(5) yes . . .
C5 C12 C13 117.9(5) yes . . .
C11 C12 C13 119.2(5) yes . . .
C7 C13 C8 123.1(6) yes . . .
C7 C13 C12 117.2(5) yes . . .
C8 C13 C12 119.7(5) yes . . .
N1 C14 C15 113.9(4) yes . . .
N4 C15 C14 117.5(4) yes . . .
N4 C15 C22 121.1(5) yes . . .
C14 C15 C22 121.4(5) yes . . .
N4 C16 C17 124.3(6) yes . . .
C16 C17 C23 117.9(6) yes . . .
C19 C18 C23 119.7(6) yes . . .
C18 C19 C20 120.9(6) yes . . .
C19 C20 C21 120.8(6) yes . . .
C20 C21 C22 120.5(6) yes . . .
C15 C22 C21 123.3(5) yes . . .
C15 C22 C23 118.0(5) yes . . .
C21 C22 C23 118.7(5) yes . . .
C17 C23 C18 121.6(5) yes . . .
C17 C23 C22 119.1(5) yes . . .
C18 C23 C22 119.3(5) yes . . .
N2 C24 C25 111.0(5) yes . . .
N5 C25 C24 117.0(4) yes . . .
N5 C25 C32 122.1(5) yes . . .
C24 C25 C32 120.8(5) yes . . .
N5 C26 C27 122.3(7) yes . . .
C26 C27 C33 119.3(6) yes . . .
C29 C28 C33 120.9(6) yes . . .
C28 C29 C30 120.2(5) yes . . .
C29 C30 C31 121.2(6) yes . . .
C30 C31 C32 120.4(6) yes . . .
C25 C32 C31 123.5(5) yes . . .
C25 C32 C33 117.4(6) yes . . .
C31 C32 C33 119.1(5) yes . . .
C27 C33 C28 122.6(6) yes . . .
C27 C33 C32 119.2(5) yes . . .
C28 C33 C32 118.3(6) yes . . .
N2 C34 C35 112.2(6) yes . . .
N6 C35 C34 117.9(6) yes . . .
N6 C35 C42 122.8(6) yes . . .
C34 C35 C42 119.2(7) yes . . .
N6 C36 C37 120.4(8) yes . . .
C36 C37 C43 122.8(7) yes . . .
C39 C38 C43 121.4(9) yes . . .
C38 C39 C40 120.9(10) yes . . .
C39 C40 C41 120.7(11) yes . . .
C40 C41 C42 119.1(9) yes . . .
C35 C42 C41 122.8(7) yes . . .
C35 C42 C43 117.5(8) yes . . .
C41 C42 C43 119.7(7) yes . . .
C37 C43 C38 124.8(8) yes . . .
C37 C43 C42 117.3(7) yes . . .
C38 C43 C42 117.8(9) yes . . .
N1 C1 H1A 109.539 no . . .
N1 C1 H1B 109.538 no . . .
C2 C1 H1A 109.535 no . . .
C2 C1 H1B 109.536 no . . .
H1A C1 H1B 108.085 no . . .
O1 C2 H2 109.724 no . . .
C1 C2 H2 109.731 no . . .
C3 C2 H2 109.724 no . . .
N2 C3 H3A 109.339 no . . .
N2 C3 H3B 109.333 no . . .
C2 C3 H3A 109.330 no . . .
C2 C3 H3B 109.323 no . . .
H3A C3 H3B 107.970 no . . .
N1 C4 H4A 109.303 no . . .
N1 C4 H4B 109.305 no . . .
C5 C4 H4A 109.301 no . . .
C5 C4 H4B 109.304 no . . .
H4A C4 H4B 107.960 no . . .
N3 C6 H6 119.098 no . . .
C7 C6 H6 119.077 no . . .
C6 C7 H7 119.696 no . . .
C13 C7 H7 119.700 no . . .
C9 C8 H8 120.071 no . . .
C13 C8 H8 120.087 no . . .
C8 C9 H9 119.154 no . . .
C10 C9 H9 119.151 no . . .
C9 C10 H10 120.627 no . . .
C11 C10 H10 120.611 no . . .
C10 C11 H11 119.578 no . . .
C12 C11 H11 119.580 no . . .
N1 C14 H14A 108.780 no . . .
N1 C14 H14B 108.776 no . . .
C15 C14 H14A 108.770 no . . .
C15 C14 H14B 108.773 no . . .
H14A C14 H14B 107.663 no . . .
N4 C16 H16 117.867 no . . .
C17 C16 H16 117.872 no . . .
C16 C17 H17 121.066 no . . .
C23 C17 H17 121.058 no . . .
C19 C18 H18 120.170 no . . .
C23 C18 H18 120.172 no . . .
C18 C19 H19 119.545 no . . .
C20 C19 H19 119.533 no . . .
C19 C20 H20 119.606 no . . .
C21 C20 H20 119.591 no . . .
C20 C21 H21 119.728 no . . .
C22 C21 H21 119.725 no . . .
N2 C24 H24A 109.436 no . . .
N2 C24 H24B 109.438 no . . .
C25 C24 H24A 109.446 no . . .
C25 C24 H24B 109.439 no . . .
H24A C24 H24B 108.030 no . . .
N5 C26 H26 118.848 no . . .
C27 C26 H26 118.857 no . . .
C26 C27 H27 120.328 no . . .
C33 C27 H27 120.331 no . . .
C29 C28 H28 119.573 no . . .
C33 C28 H28 119.572 no . . .
C28 C29 H29 119.905 no . . .
C30 C29 H29 119.929 no . . .
C29 C30 H30 119.394 no . . .
C31 C30 H30 119.415 no . . .
C30 C31 H31 119.781 no . . .
C32 C31 H31 119.790 no . . .
N2 C34 H34A 109.166 no . . .
N2 C34 H34B 109.168 no . . .
C35 C34 H34A 109.167 no . . .
C35 C34 H34B 109.168 no . . .
H34A C34 H34B 107.874 no . . .
N6 C36 H36 119.797 no . . .
C37 C36 H36 119.787 no . . .
C36 C37 H37 118.625 no . . .
C43 C37 H37 118.623 no . . .
C39 C38 H38 119.284 no . . .
C43 C38 H38 119.291 no . . .
C38 C39 H39 119.532 no . . .
C40 C39 H39 119.537 no . . .
C39 C40 H40 119.638 no . . .
C41 C40 H40 119.621 no . . .
C40 C41 H41 120.435 no . . .
C42 C41 H41 120.429 no . . .
O2 C44 H44A 109.473 no . . .
O2 C44 H44B 109.477 no . . .
O2 C44 H44C 109.471 no . . .
H44A C44 H44B 109.469 no . . .
H44A C44 H44C 109.473 no . . .
H44B C44 H44C 109.465 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 O2 C44 -177.7(2) no . . . .
O2 Zn1 O1 Zn2 23.8(3) no . . . .
O2 Zn1 O1 C2 167.1(2) no . . . .
O1 Zn1 N1 C1 -16.9(2) no . . . .
O1 Zn1 N1 C4 -132.3(2) no . . . .
O1 Zn1 N1 C14 103.6(3) no . . . .
N1 Zn1 O1 Zn2 -154.6(3) no . . . .
N1 Zn1 O1 C2 -11.3(2) no . . . .
O1 Zn1 N3 C5 88.9(3) no . . . .
O1 Zn1 N3 C6 -84.8(4) no . . . .
N3 Zn1 O1 Zn2 127.0(3) no . . . .
N3 Zn1 O1 C2 -89.7(2) no . . . .
O1 Zn1 N4 C15 -83.9(3) no . . . .
O1 Zn1 N4 C16 84.6(4) no . . . .
N4 Zn1 O1 Zn2 -73.8(3) no . . . .
N4 Zn1 O1 C2 69.5(2) no . . . .
O2 Zn1 N3 C5 -158.0(3) no . . . .
O2 Zn1 N3 C6 28.3(4) no . . . .
N3 Zn1 O2 C44 65.9(3) no . . . .
O2 Zn1 N4 C15 165.7(3) no . . . .
O2 Zn1 N4 C16 -25.8(4) no . . . .
N4 Zn1 O2 C44 -78.2(3) no . . . .
N1 Zn1 N3 C5 6.0(3) no . . . .
N1 Zn1 N3 C6 -167.7(4) no . . . .
N3 Zn1 N1 C1 97.2(2) no . . . .
N3 Zn1 N1 C4 -18.2(2) no . . . .
N3 Zn1 N1 C14 -142.3(3) no . . . .
N1 Zn1 N4 C15 2.2(3) no . . . .
N1 Zn1 N4 C16 170.7(4) no . . . .
N4 Zn1 N1 C1 -114.8(2) no . . . .
N4 Zn1 N1 C4 129.8(3) no . . . .
N4 Zn1 N1 C14 5.7(3) no . . . .
N3 Zn1 N4 C15 63.1(5) no . . . .
N3 Zn1 N4 C16 -128.4(3) no . . . .
N4 Zn1 N3 C5 -55.1(5) no . . . .
N4 Zn1 N3 C6 131.2(3) no . . . .
O3 Zn2 O1 Zn1 -14.8(3) no . . . .
O3 Zn2 O1 C2 -158.8(2) no . . . .
O1 Zn2 N2 C3 8.0(2) no . . . .
O1 Zn2 N2 C24 125.0(3) no . . . .
O1 Zn2 N2 C34 -111.3(2) no . . . .
N2 Zn2 O1 Zn1 165.9(3) no . . . .
N2 Zn2 O1 C2 21.9(2) no . . . .
O1 Zn2 N5 C25 -95.8(4) no . . . .
O1 Zn2 N5 C26 81.7(4) no . . . .
N5 Zn2 O1 Zn1 -115.7(3) no . . . .
N5 Zn2 O1 C2 100.3(2) no . . . .
O1 Zn2 N6 C35 86.2(3) no . . . .
O1 Zn2 N6 C36 -92.2(3) no . . . .
N6 Zn2 O1 Zn1 87.8(3) no . . . .
N6 Zn2 O1 C2 -56.2(3) no . . . .
O3 Zn2 N5 C25 152.4(4) no . . . .
O3 Zn2 N5 C26 -30.0(4) no . . . .
O3 Zn2 N6 C35 -161.4(3) no . . . .
O3 Zn2 N6 C36 20.1(4) no . . . .
N2 Zn2 N5 C25 -11.7(3) no . . . .
N2 Zn2 N5 C26 165.8(4) no . . . .
N5 Zn2 N2 C3 -94.5(2) no . . . .
N5 Zn2 N2 C24 22.5(3) no . . . .
N5 Zn2 N2 C34 146.2(3) no . . . .
N2 Zn2 N6 C35 2.4(3) no . . . .
N2 Zn2 N6 C36 -176.0(4) no . . . .
N6 Zn2 N2 C3 111.5(2) no . . . .
N6 Zn2 N2 C24 -131.5(3) no . . . .
N6 Zn2 N2 C34 -7.8(2) no . . . .
N5 Zn2 N6 C35 -48.8(5) no . . . .
N5 Zn2 N6 C36 132.8(4) no . . . .
N6 Zn2 N5 C25 39.4(6) no . . . .
N6 Zn2 N5 C26 -143.0(4) no . . . .
Zn1 O1 C2 C1 37.7(4) no . . . .
Zn1 O1 C2 C3 157.6(3) no . . . .
Zn2 O1 C2 C1 -167.4(2) no . . . .
Zn2 O1 C2 C3 -47.6(4) no . . . .
Zn1 N1 C1 C2 41.4(4) no . . . .
Zn1 N1 C4 C5 26.6(5) no . . . .
Zn1 N1 C14 C15 -12.0(5) no . . . .
C1 N1 C4 C5 -82.0(5) no . . . .
C4 N1 C1 C2 155.9(4) no . . . .
C1 N1 C14 C15 99.4(5) no . . . .
C14 N1 C1 C2 -76.0(5) no . . . .
C4 N1 C14 C15 -133.8(5) no . . . .
C14 N1 C4 C5 149.1(4) no . . . .
Zn2 N2 C3 C2 -36.0(4) no . . . .
Zn2 N2 C24 C25 -29.3(5) no . . . .
Zn2 N2 C34 C35 11.5(4) no . . . .
C3 N2 C24 C25 80.3(6) no . . . .
C24 N2 C3 C2 -150.1(4) no . . . .
C3 N2 C34 C35 -100.3(5) no . . . .
C34 N2 C3 C2 82.0(6) no . . . .
C24 N2 C34 C35 132.3(4) no . . . .
C34 N2 C24 C25 -151.9(4) no . . . .
Zn1 N3 C5 C4 7.8(6) no . . . .
Zn1 N3 C5 C12 -175.8(3) no . . . .
Zn1 N3 C6 C7 175.6(4) no . . . .
C5 N3 C6 C7 2.1(9) no . . . .
C6 N3 C5 C4 -178.3(5) no . . . .
C6 N3 C5 C12 -1.9(8) no . . . .
Zn1 N4 C15 C14 -9.8(6) no . . . .
Zn1 N4 C15 C22 172.4(3) no . . . .
Zn1 N4 C16 C17 -166.7(4) no . . . .
C15 N4 C16 C17 1.3(9) no . . . .
C16 N4 C15 C14 -178.9(5) no . . . .
C16 N4 C15 C22 3.4(8) no . . . .
Zn2 N5 C25 C24 -2.1(6) no . . . .
Zn2 N5 C25 C32 178.7(3) no . . . .
Zn2 N5 C26 C27 -177.3(4) no . . . .
C25 N5 C26 C27 0.2(9) no . . . .
C26 N5 C25 C24 -179.7(5) no . . . .
C26 N5 C25 C32 1.1(8) no . . . .
Zn2 N6 C35 C34 3.7(6) no . . . .
Zn2 N6 C35 C42 -177.2(3) no . . . .
Zn2 N6 C36 C37 175.3(4) no . . . .
C35 N6 C36 C37 -3.1(8) no . . . .
C36 N6 C35 C34 -177.8(5) no . . . .
C36 N6 C35 C42 1.3(8) no . . . .
N1 C1 C2 O1 -56.2(5) no . . . .
N1 C1 C2 C3 -174.9(4) no . . . .
O1 C2 C3 N2 59.4(5) no . . . .
C1 C2 C3 N2 178.9(4) no . . . .
N1 C4 C5 N3 -23.8(7) no . . . .
N1 C4 C5 C12 159.7(4) no . . . .
N3 C5 C12 C11 -179.2(5) no . . . .
N3 C5 C12 C13 2.3(8) no . . . .
C4 C5 C12 C11 -2.9(8) no . . . .
C4 C5 C12 C13 178.7(4) no . . . .
N3 C6 C7 C13 -2.9(10) no . . . .
C6 C7 C13 C8 -177.8(6) no . . . .
C6 C7 C13 C12 3.3(9) no . . . .
C9 C8 C13 C7 -179.1(6) no . . . .
C9 C8 C13 C12 -0.2(9) no . . . .
C13 C8 C9 C10 1.5(10) no . . . .
C8 C9 C10 C11 -2.2(10) no . . . .
C9 C10 C11 C12 1.6(9) no . . . .
C10 C11 C12 C5 -178.7(5) no . . . .
C10 C11 C12 C13 -0.3(8) no . . . .
C5 C12 C13 C7 -2.9(8) no . . . .
C5 C12 C13 C8 178.1(5) no . . . .
C11 C12 C13 C7 178.6(5) no . . . .
C11 C12 C13 C8 -0.4(8) no . . . .
N1 C14 C15 N4 14.9(7) no . . . .
N1 C14 C15 C22 -167.4(4) no . . . .
N4 C15 C22 C21 174.0(5) no . . . .
N4 C15 C22 C23 -6.9(8) no . . . .
C14 C15 C22 C21 -3.7(8) no . . . .
C14 C15 C22 C23 175.5(5) no . . . .
N4 C16 C17 C23 -2.1(10) no . . . .
C16 C17 C23 C18 -179.2(5) no . . . .
C16 C17 C23 C22 -1.6(9) no . . . .
C19 C18 C23 C17 173.9(6) no . . . .
C19 C18 C23 C22 -3.7(10) no . . . .
C23 C18 C19 C20 1.3(11) no . . . .
C18 C19 C20 C21 2.0(11) no . . . .
C19 C20 C21 C22 -3.0(11) no . . . .
C20 C21 C22 C15 179.7(6) no . . . .
C20 C21 C22 C23 0.5(9) no . . . .
C15 C22 C23 C17 5.9(8) no . . . .
C15 C22 C23 C18 -176.4(5) no . . . .
C21 C22 C23 C17 -174.9(5) no . . . .
C21 C22 C23 C18 2.8(8) no . . . .
N2 C24 C25 N5 22.4(7) no . . . .
N2 C24 C25 C32 -158.5(4) no . . . .
N5 C25 C32 C31 178.9(5) no . . . .
N5 C25 C32 C33 -2.0(8) no . . . .
C24 C25 C32 C31 -0.2(8) no . . . .
C24 C25 C32 C33 178.9(4) no . . . .
N5 C26 C27 C33 -0.5(10) no . . . .
C26 C27 C33 C28 179.1(5) no . . . .
C26 C27 C33 C32 -0.4(9) no . . . .
C29 C28 C33 C27 179.2(5) no . . . .
C29 C28 C33 C32 -1.3(9) no . . . .
C33 C28 C29 C30 1.0(9) no . . . .
C28 C29 C30 C31 -0.7(9) no . . . .
C29 C30 C31 C32 0.7(8) no . . . .
C30 C31 C32 C25 178.1(5) no . . . .
C30 C31 C32 C33 -1.0(8) no . . . .
C25 C32 C33 C27 1.7(8) no . . . .
C25 C32 C33 C28 -177.9(4) no . . . .
C31 C32 C33 C27 -179.2(5) no . . . .
C31 C32 C33 C28 1.2(8) no . . . .
N2 C34 C35 N6 -10.4(7) no . . . .
N2 C34 C35 C42 170.4(4) no . . . .
N6 C35 C42 C41 -177.8(5) no . . . .
N6 C35 C42 C43 1.0(8) no . . . .
C34 C35 C42 C41 1.4(8) no . . . .
C34 C35 C42 C43 -179.9(4) no . . . .
N6 C36 C37 C43 2.6(10) no . . . .
C36 C37 C43 C38 179.4(6) no . . . .
C36 C37 C43 C42 -0.2(10) no . . . .
C39 C38 C43 C37 -175.9(8) no . . . .
C39 C38 C43 C42 3.7(12) no . . . .
C43 C38 C39 C40 -1.1(14) no . . . .
C38 C39 C40 C41 -3.2(14) no . . . .
C39 C40 C41 C42 4.4(13) no . . . .
C40 C41 C42 C35 177.1(7) no . . . .
C40 C41 C42 C43 -1.6(10) no . . . .
C35 C42 C43 C37 -1.5(9) no . . . .
C35 C42 C43 C38 178.9(5) no . . . .
C41 C42 C43 C37 177.3(6) no . . . .
C41 C42 C43 C38 -2.3(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O2 C6 3.197(8) no . .
O2 C16 3.199(8) no . .
O3 C26 3.248(9) no . .
O3 C36 3.215(11) no . .
N3 C1 3.371(8) no . .
N3 C13 2.803(8) no . .
N3 C44 3.489(10) no . .
N4 C2 3.364(7) no . .
N4 C23 2.784(7) no . .
N5 C3 3.305(7) no . .
N5 C33 2.794(7) no . .
N6 C2 3.297(8) no . .
N6 C3 3.549(8) no . .
N6 C43 2.814(10) no . .
C1 C5 3.149(9) no . .
C1 C15 3.401(8) no . .
C2 C14 3.132(7) no . .
C2 C15 3.409(7) no . .
C2 C34 3.177(9) no . .
C2 C35 3.445(9) no . .
C3 C25 3.135(6) no . .
C3 C35 3.368(8) no . .
C4 C11 2.972(7) no . .
C5 C7 2.744(8) no . .
C6 C12 2.778(8) no . .
C6 C44 3.513(10) no . .
C8 C11 2.801(9) no . .
C9 C12 2.793(8) no . .
C10 C13 2.808(8) no . .
C14 C21 2.977(7) no . .
C15 C17 2.780(8) no . .
C16 C22 2.744(9) no . .
C16 C36 3.392(10) no . .
C17 C36 3.375(9) no . .
C17 C37 3.398(11) no . .
C18 C21 2.804(9) no . .
C19 C22 2.802(8) no . .
C20 C23 2.794(8) no . .
C24 C31 2.989(7) no . .
C25 C27 2.771(9) no . .
C26 C32 2.767(10) no . .
C28 C31 2.801(9) no . .
C29 C32 2.813(8) no . .
C30 C33 2.805(10) no . .
C34 C41 2.956(11) no . .
C35 C37 2.712(10) no . .
C36 C42 2.763(13) no . .
C38 C41 2.768(13) no . .
C39 C42 2.760(14) no . .
C40 C43 2.781(16) no . .
Zn1 O5 3.456(5) no . 1_556
Zn2 O9 3.115(8) no . .
O2 O12 2.933(7) no . 1_455
O2 O17 2.810(16) no . 1_455
O2 C46 3.570(11) no . 1_455
O3 O9 3.402(12) no . .
O3 O12 3.393(12) no . 1_455
O3 O16 2.934(18) no . .
O3 O17 2.584(15) no . 1_455
O4 C17 3.411(8) no . 2_646
O4 C28 3.441(9) no . 1_655
O4 C45 3.43(3) no . 2_646
O5 Zn1 3.456(5) no . 1_554
O5 N1 3.455(8) no . 1_554
O5 N4 3.183(7) no . 1_554
O5 C4 3.324(8) no . 1_554
O5 C9 3.505(8) no . 2_656
O5 C10 3.364(8) no . 2_656
O5 C14 3.276(10) no . 1_554
O5 C15 3.288(9) no . 1_554
O6 C31 3.232(8) no . .
O7 C9 3.578(9) no . 2_656
O7 C10 3.545(9) no . 2_656
O7 C45 3.221(18) no . 2_646
O8 O13 3.250(10) no . 2_656
O8 O16 3.218(15) no . .
O8 C7 3.445(9) no . 2_556
O8 C29 3.431(9) no . 2_555
O9 Zn2 3.115(8) no . .
O9 O3 3.402(12) no . .
O9 O16 3.328(17) no . .
O9 N5 2.966(8) no . .
O9 C24 3.282(9) no . .
O9 C25 3.157(8) no . .
O10 N6 3.060(7) no . .
O10 C1 3.471(9) no . 2_656
O10 C4 3.351(9) no . 2_656
O10 C11 3.519(9) no . 2_656
O10 C34 3.258(9) no . .
O10 C35 2.909(8) no . .
O10 C36 3.588(9) no . .
O10 C42 3.386(8) no . .
O11 C11 3.451(9) no . 2_656
O11 C19 3.391(8) no . 1_454
O11 C20 3.391(8) no . 1_454
O12 O2 2.933(7) no . 1_655
O12 O3 3.393(12) no . 1_655
O12 O17 3.186(18) no . .
O12 C26 3.303(12) no . 1_655
O13 O8 3.250(10) no . 2_646
O13 C6 3.576(11) no . 1_655
O13 C14 3.579(13) no . .
O13 C21 3.544(13) no . .
O14 O17 3.22(2) no . .
O14 C20 3.526(11) no . .
O14 C21 3.163(12) no . .
O14 C22 3.506(14) no . .
O14 C41 3.376(12) no . .
O14 C42 3.441(12) no . .
O15 C3 3.509(13) no . .
O15 C34 3.355(12) no . .
O15 C45 3.56(2) no . 2_646
O16 O3 2.934(18) no . .
O16 O8 3.218(15) no . .
O16 O9 3.328(17) no . .
O16 C36 3.526(14) no . .
O17 O2 2.810(16) no . 1_655
O17 O3 2.584(15) no . 1_655
O17 O12 3.186(18) no . .
O17 O14 3.22(2) no . .
O17 C44 3.415(15) no . 1_655
N1 O5 3.455(8) no . 1_556
N4 O5 3.183(7) no . 1_556
N5 O9 2.966(8) no . .
N6 O10 3.060(7) no . .
C1 O10 3.471(9) no . 2_646
C3 O15 3.509(13) no . .
C4 O5 3.324(8) no . 1_556
C4 O10 3.351(9) no . 2_646
C6 O13 3.576(11) no . 1_455
C7 O8 3.445(9) no . 2_546
C8 C18 3.354(10) no . 2_647
C8 C19 3.539(11) no . 2_647
C8 C23 3.415(9) no . 2_647
C9 O5 3.505(8) no . 2_646
C9 O7 3.578(9) no . 2_646
C9 C22 3.505(9) no . 2_647
C9 C23 3.453(9) no . 2_647
C10 O5 3.364(8) no . 2_646
C10 O7 3.545(9) no . 2_646
C10 C16 3.505(8) no . 2_647
C10 C17 3.469(9) no . 2_647
C11 O10 3.519(9) no . 2_646
C11 O11 3.451(9) no . 2_646
C11 C17 3.490(9) no . 2_647
C12 C41 3.567(10) no . 2_646
C13 C18 3.381(10) no . 2_647
C13 C40 3.474(11) no . 2_646
C14 O5 3.276(10) no . 1_556
C14 O13 3.579(13) no . .
C14 C29 3.535(7) no . 1_656
C15 O5 3.288(9) no . 1_556
C16 C10 3.505(8) no . 2_657
C17 O4 3.411(8) no . 2_656
C17 C10 3.469(9) no . 2_657
C17 C11 3.490(9) no . 2_657
C18 C8 3.354(10) no . 2_657
C18 C13 3.381(10) no . 2_657
C19 O11 3.391(8) no . 1_656
C19 C8 3.539(11) no . 2_657
C19 C30 3.594(9) no . 2_656
C20 O11 3.391(8) no . 1_656
C20 O14 3.526(11) no . .
C21 O13 3.544(13) no . .
C21 O14 3.163(12) no . .
C22 O14 3.506(14) no . .
C22 C9 3.505(9) no . 2_657
C23 C8 3.415(9) no . 2_657
C23 C9 3.453(9) no . 2_657
C24 O9 3.282(9) no . .
C25 O9 3.157(8) no . .
C26 O12 3.303(12) no . 1_455
C27 C45 3.49(2) no . 2_546
C28 O4 3.441(9) no . 1_455
C28 C46 3.503(12) no . 2_646
C29 O8 3.431(9) no . 2_545
C29 C14 3.535(7) no . 1_454
C30 C19 3.594(9) no . 2_646
C31 O6 3.232(8) no . .
C31 C44 3.505(11) no . 1_554
C34 O10 3.258(9) no . .
C34 O15 3.355(12) no . .
C35 O10 2.909(8) no . .
C36 O10 3.588(9) no . .
C36 O16 3.526(14) no . .
C36 C45 3.490(18) no . .
C40 C13 3.474(11) no . 2_656
C41 O14 3.376(12) no . .
C41 C12 3.567(10) no . 2_656
C42 O10 3.386(8) no . .
C42 O14 3.441(12) no . .
C44 O17 3.415(15) no . 1_455
C44 C31 3.505(11) no . 1_556
C45 O4 3.43(3) no . 2_656
C45 O7 3.221(18) no . 2_656
C45 O15 3.56(2) no . 2_656
C45 C27 3.49(2) no . 2_556
C45 C36 3.490(18) no . .
C46 O2 3.570(11) no . 1_655
C46 C28 3.503(12) no . 2_656
Zn1 H1A 3.0755 no . .
Zn1 H2 3.1163 no . .
Zn1 H4A 3.3989 no . .
Zn1 H6 3.1163 no . .
Zn1 H14B 3.5475 no . .
Zn1 H16 3.0920 no . .
Zn1 H44A 3.1862 no . .
Zn1 H44C 3.1851 no . .
Zn2 H2 2.9751 no . .
Zn2 H3B 3.1583 no . .
Zn2 H24B 3.3810 no . .
Zn2 H26 3.0968 no . .
Zn2 H36 3.0881 no . .
O1 H1A 2.6591 no . .
O1 H1B 3.2692 no . .
O1 H3A 3.2564 no . .
O1 H3B 2.6141 no . .
O2 H6 2.7028 no . .
O2 H16 2.6531 no . .
O3 H26 2.7696 no . .
O3 H36 2.6839 no . .
N1 H2 2.7189 no . .
N2 H2 2.6922 no . .
N3 H1A 3.0644 no . .
N3 H4A 2.9294 no . .
N3 H4B 3.1802 no . .
N3 H7 3.2219 no . .
N3 H44A 3.0217 no . .
N4 H2 3.0330 no . .
N4 H14A 3.1474 no . .
N4 H14B 2.9875 no . .
N4 H17 3.2479 no . .
N4 H44C 3.2438 no . .
N5 H3B 3.0274 no . .
N5 H24A 3.1669 no . .
N5 H24B 2.9312 no . .
N5 H27 3.2666 no . .
N6 H2 2.8394 no . .
N6 H34A 2.9952 no . .
N6 H34B 3.1051 no . .
N6 H37 3.2380 no . .
C1 H3A 2.6866 no . .
C1 H3B 2.6698 no . .
C1 H4A 3.2580 no . .
C1 H4B 2.4829 no . .
C1 H14A 2.4705 no . .
C1 H14B 3.2252 no . .
C2 H14A 3.0927 no . .
C2 H34B 3.1550 no . .
C3 H1A 2.6452 no . .
C3 H1B 2.7207 no . .
C3 H24A 2.5179 no . .
C3 H24B 3.2649 no . .
C3 H34A 3.2011 no . .
C3 H34B 2.4431 no . .
C4 H1A 2.4724 no . .
C4 H1B 2.8153 no . .
C4 H11 2.6291 no . .
C4 H14A 2.9835 no . .
C4 H14B 2.4017 no . .
C5 H1A 2.7749 no . .
C5 H6 3.1875 no . .
C5 H11 2.6799 no . .
C6 H44A 2.8899 no . .
C7 H8 2.7133 no . .
C8 H7 2.7167 no . .
C8 H10 3.2758 no . .
C9 H11 3.2770 no . .
C10 H8 3.2820 no . .
C11 H4A 3.1815 no . .
C11 H4B 2.6773 no . .
C11 H9 3.2691 no . .
C12 H4A 2.9328 no . .
C12 H4B 2.6892 no . .
C12 H7 3.3009 no . .
C12 H8 3.3059 no . .
C12 H10 3.2907 no . .
C13 H6 3.2794 no . .
C13 H9 3.2581 no . .
C13 H11 3.2903 no . .
C14 H1A 3.3041 no . .
C14 H1B 2.6018 no . .
C14 H2 2.8703 no . .
C14 H4A 2.4641 no . .
C14 H4B 2.8790 no . .
C14 H21 2.6534 no . .
C15 H2 2.8804 no . .
C15 H4A 3.5963 no . .
C15 H16 3.1833 no . .
C15 H21 2.6898 no . .
C16 H36 3.0856 no . .
C16 H44C 3.2126 no . .
C17 H18 2.6840 no . .
C17 H36 3.2121 no . .
C17 H37 3.2102 no . .
C18 H17 2.6918 no . .
C18 H20 3.2587 no . .
C19 H21 3.2629 no . .
C20 H18 3.2696 no . .
C21 H14A 2.7818 no . .
C21 H14B 3.0390 no . .
C21 H19 3.2540 no . .
C22 H14A 2.7018 no . .
C22 H14B 2.8533 no . .
C22 H17 3.3170 no . .
C22 H18 3.3214 no . .
C22 H20 3.2693 no . .
C23 H16 3.2302 no . .
C23 H19 3.2744 no . .
C23 H21 3.3048 no . .
C24 H3A 2.8669 no . .
C24 H3B 2.4532 no . .
C24 H31 2.6606 no . .
C24 H34A 2.4268 no . .
C24 H34B 3.0205 no . .
C25 H3B 2.7609 no . .
C25 H26 3.1896 no . .
C25 H31 2.6994 no . .
C27 H28 2.6786 no . .
C28 H27 2.6775 no . .
C28 H30 3.2510 no . .
C29 H31 3.2738 no . .
C30 H28 3.2592 no . .
C31 H24A 2.7025 no . .
C31 H24B 3.1976 no . .
C31 H29 3.2683 no . .
C32 H24A 2.6871 no . .
C32 H24B 2.9423 no . .
C32 H27 3.3054 no . .
C32 H28 3.3213 no . .
C32 H30 3.2703 no . .
C33 H26 3.2414 no . .
C33 H29 3.2910 no . .
C33 H31 3.3155 no . .
C34 H2 2.9087 no . .
C34 H3A 2.5228 no . .
C34 H3B 3.2715 no . .
C34 H24A 2.8795 no . .
C34 H24B 2.4956 no . .
C34 H41 2.6249 no . .
C35 H2 2.8615 no . .
C35 H24B 3.5927 no . .
C35 H36 3.1708 no . .
C35 H41 2.7094 no . .
C36 H16 3.4602 no . .
C36 H17 3.4174 no . .
C37 H17 3.2996 no . .
C37 H38 2.6608 no . .
C38 H37 2.6409 no . .
C38 H40 3.2191 no . .
C39 H41 3.2422 no . .
C40 H38 3.2221 no . .
C41 H34A 2.9926 no . .
C41 H34B 2.7748 no . .
C41 H39 3.2355 no . .
C42 H34A 2.8435 no . .
C42 H34B 2.7219 no . .
C42 H37 3.2384 no . .
C42 H38 3.2667 no . .
C42 H40 3.2578 no . .
C43 H36 3.2542 no . .
C43 H39 3.2452 no . .
C43 H41 3.3066 no . .
C44 H6 3.0765 no . .
C44 H16 3.1738 no . .
H1A H2 2.8827 no . .
H1A H3A 2.9127 no . .
H1A H3B 2.4374 no . .
H1A H4A 3.4338 no . .
H1A H4B 2.4004 no . .
H1A H14A 3.3736 no . .
H1B H2 2.3648 no . .
H1B H3A 2.5366 no . .
H1B H3B 3.0013 no . .
H1B H4A 3.5428 no . .
H1B H4B 2.5657 no . .
H1B H14A 2.2243 no . .
H1B H14B 3.2728 no . .
H2 H3A 2.3858 no . .
H2 H3B 2.8830 no . .
H2 H14A 2.7028 no . .
H2 H34B 2.8052 no . .
H3A H24A 2.6619 no . .
H3A H24B 3.5909 no . .
H3A H34A 3.2111 no . .
H3A H34B 2.1304 no . .
H3B H24A 2.3804 no . .
H3B H24B 3.4136 no . .
H3B H34B 3.3229 no . .
H4A H11 2.7587 no . .
H4A H14A 3.1118 no . .
H4A H14B 2.0356 no . .
H4B H11 2.1273 no . .
H4B H14A 3.1210 no . .
H4B H14B 2.8243 no . .
H6 H7 2.2747 no . .
H6 H44A 2.5831 no . .
H6 H44B 3.5089 no . .
H7 H8 2.5680 no . .
H8 H9 2.2939 no . .
H9 H10 2.3684 no . .
H10 H11 2.3387 no . .
H14A H21 2.3026 no . .
H14B H21 2.5814 no . .
H16 H17 2.2847 no . .
H16 H36 2.9103 no . .
H16 H44B 3.5681 no . .
H16 H44C 2.7815 no . .
H17 H18 2.5404 no . .
H17 H36 3.1284 no . .
H17 H37 2.8665 no . .
H18 H19 2.3062 no . .
H18 H37 3.4048 no . .
H19 H20 2.3480 no . .
H20 H21 2.2975 no . .
H24A H31 2.1808 no . .
H24A H34A 2.8112 no . .
H24A H34B 3.1443 no . .
H24B H31 2.7686 no . .
H24B H34A 2.0830 no . .
H24B H34B 3.1716 no . .
H26 H27 2.3061 no . .
H27 H28 2.5246 no . .
H28 H29 2.3034 no . .
H29 H30 2.3498 no . .
H30 H31 2.3047 no . .
H34A H41 2.5496 no . .
H34B H41 2.2707 no . .
H36 H37 2.3001 no . .
H37 H38 2.4988 no . .
H38 H39 2.2785 no . .
H39 H40 2.3161 no . .
H40 H41 2.3170 no . .
Cl1 H4A 3.1523 no . 1_554
Cl1 H9 3.5405 no . 2_656
Cl1 H10 3.3496 no . 2_656
Cl1 H17 3.2160 no . 2_646
Cl1 H24A 3.3219 no . .
Cl1 H28 3.2033 no . 1_655
Cl1 H37 3.2794 no . 2_646
Cl2 H4B 2.9709 no . 2_656
Cl2 H7 3.3916 no . 2_556
Cl2 H11 3.2831 no . 2_656
Cl2 H19 3.2472 no . 1_454
Cl2 H24B 3.1340 no . .
Cl2 H29 3.4035 no . 2_555
Cl2 H34A 3.5100 no . .
Cl3 H6 3.4302 no . 1_655
Cl3 H14A 3.3364 no . .
Cl3 H26 3.4710 no . 1_655
Cl3 H34B 3.5575 no . .
O3 H40 3.5426 no . 1_455
O4 H4A 2.7247 no . 1_554
O4 H17 2.5194 no . 2_646
O4 H28 2.4944 no . 1_655
O4 H36 3.5111 no . 2_646
O4 H37 3.3294 no . 2_646
O5 H4A 2.6553 no . 1_554
O5 H9 2.9711 no . 2_656
O5 H10 2.6978 no . 2_656
O5 H14B 2.7995 no . 1_554
O5 H28 3.1833 no . 1_655
O5 H44A 3.4617 no . 1_554
O5 H44C 3.0697 no . 1_554
O6 H17 2.7966 no . 2_646
O6 H18 2.7953 no . 2_646
O6 H24A 2.7616 no . .
O6 H31 2.4625 no . .
O6 H37 2.7270 no . 2_646
O6 H44A 3.1934 no . 1_554
O7 H3A 3.0645 no . .
O7 H9 3.0228 no . 2_656
O7 H10 2.9904 no . 2_656
O7 H24A 2.8360 no . .
O7 H27 3.0079 no . 1_655
O7 H28 3.5184 no . 1_655
O7 H34B 3.2315 no . .
O7 H37 3.2700 no . 2_646
O8 H1B 3.2480 no . 2_656
O8 H4B 3.1747 no . 2_656
O8 H7 2.5305 no . 2_556
O8 H14A 3.5052 no . 2_656
O8 H19 2.9550 no . 1_454
O8 H29 2.6549 no . 2_555
O8 H30 3.2023 no . 2_555
O9 H7 3.1393 no . 2_556
O9 H8 2.9680 no . 2_556
O9 H19 3.5923 no . 1_454
O9 H20 3.5262 no . 1_454
O9 H24B 2.7901 no . .
O10 H1A 3.1639 no . 2_656
O10 H1B 2.9939 no . 2_656
O10 H4B 2.3842 no . 2_656
O10 H11 2.8872 no . 2_656
O10 H24B 3.3195 no . .
O10 H34A 2.7830 no . .
O11 H4B 2.9119 no . 2_656
O11 H11 2.5332 no . 2_656
O11 H19 2.7778 no . 1_454
O11 H20 2.7711 no . 1_454
O11 H24B 2.8944 no . .
O11 H29 3.0569 no . 2_555
O11 H34A 3.5535 no . .
O12 H6 2.8574 no . 1_655
O12 H26 2.4145 no . 1_655
O12 H44B 3.5977 no . 1_655
O13 H1B 3.2979 no . .
O13 H6 2.7016 no . 1_655
O13 H14A 2.5947 no . .
O13 H21 2.9367 no . .
O13 H30 3.3318 no . 1_656
O13 H44A 3.5520 no . 1_655
O13 H44B 3.4291 no . 1_655
O14 H2 3.4761 no . .
O14 H14A 3.3587 no . .
O14 H21 3.2119 no . .
O14 H41 3.5479 no . .
O14 H44B 3.5770 no . 1_655
O15 H1B 3.2859 no . .
O15 H2 3.0958 no . .
O15 H3A 2.7725 no . .
O15 H26 3.4517 no . 1_655
O15 H34B 2.4267 no . .
O15 H41 3.1938 no . .
O16 H7 3.0647 no . 2_556
O16 H36 3.0663 no . .
O16 H40 3.1434 no . 1_455
O17 H16 3.0382 no . 1_655
O17 H44B 3.0753 no . 1_655
C3 H38 3.4487 no . 2_646
C4 H29 3.5670 no . 1_656
C6 H30 3.2929 no . 1_556
C6 H40 3.4603 no . 2_646
C7 H18 3.3557 no . 2_647
C7 H30 3.2921 no . 1_556
C7 H40 2.9492 no . 2_646
C8 H40 3.3302 no . 2_646
C8 H41 3.1818 no . 2_646
C9 H27 3.3673 no . 2_546
C9 H41 3.1202 no . 2_646
C10 H34A 2.8670 no . 2_646
C10 H41 3.1946 no . 2_646
C10 H44C 3.5183 no . 2_647
C11 H17 3.3833 no . 2_647
C11 H34A 3.0131 no . 2_646
C11 H41 3.2687 no . 2_646
C12 H17 3.4447 no . 2_647
C12 H40 3.5507 no . 2_646
C12 H41 3.3173 no . 2_646
C13 H18 3.3344 no . 2_647
C13 H40 2.9531 no . 2_646
C13 H41 3.2749 no . 2_646
C14 H29 3.1925 no . 1_656
C16 H10 3.4600 no . 2_657
C18 H8 3.4312 no . 2_657
C18 H30 3.2567 no . 2_656
C19 H7 3.5532 no . 2_657
C19 H8 3.2380 no . 2_657
C19 H29 3.5819 no . 2_656
C19 H30 3.2955 no . 2_656
C20 H8 3.3406 no . 2_657
C20 H44B 2.9295 no . 1_655
C21 H44B 3.4137 no . 1_655
C22 H9 3.4410 no . 2_657
C24 H38 3.4948 no . 2_646
C25 H38 3.0764 no . 2_646
C26 H8 3.3738 no . 2_556
C26 H39 3.4320 no . 2_646
C27 H8 3.4618 no . 2_556
C27 H9 2.8925 no . 2_556
C27 H39 3.1894 no . 2_646
C28 H14B 2.8478 no . 1_454
C28 H21 3.2648 no . 1_454
C29 H14A 3.3951 no . 1_454
C29 H14B 2.7677 no . 1_454
C29 H19 2.9153 no . 2_646
C29 H21 2.9671 no . 1_454
C30 H18 3.0059 no . 2_646
C30 H19 2.9386 no . 2_646
C30 H21 3.0193 no . 1_454
C30 H44A 3.0419 no . 1_554
C31 H18 3.3815 no . 2_646
C31 H20 3.5418 no . 1_454
C31 H21 3.3535 no . 1_454
C31 H38 3.1202 no . 2_646
C31 H44A 2.8862 no . 1_554
C31 H44B 3.4149 no . 1_554
C32 H38 2.8908 no . 2_646
C32 H39 3.5999 no . 2_646
C33 H9 3.3785 no . 2_556
C33 H21 3.5921 no . 1_454
C33 H38 3.4559 no . 2_646
C33 H39 3.2634 no . 2_646
C34 H10 3.5754 no . 2_656
C37 H3B 3.4844 no . 2_656
C38 H1A 3.4927 no . 2_656
C38 H3B 2.7803 no . 2_656
C39 H3B 3.4488 no . 2_656
C43 H1A 3.4502 no . 2_656
C43 H3B 3.2716 no . 2_656
C44 H20 3.1262 no . 1_455
C44 H30 3.5052 no . 1_556
C44 H31 2.9365 no . 1_556
C45 H27 2.8228 no . 2_556
C45 H36 2.8549 no . .
C45 H39 3.4279 no . 1_455
C46 H16 3.2515 no . 1_655
C46 H19 3.4924 no . .
C46 H28 3.2745 no . 2_656
C46 H39 3.5797 no . .
C46 H44B 3.2538 no . 1_655
H1A O10 3.1639 no . 2_646
H1A C38 3.4927 no . 2_646
H1A C43 3.4502 no . 2_646
H1B O8 3.2480 no . 2_646
H1B O10 2.9939 no . 2_646
H1B O13 3.2979 no . .
H1B O15 3.2859 no . .
H2 O14 3.4761 no . .
H2 O15 3.0958 no . .
H3A O7 3.0645 no . .
H3A O15 2.7725 no . .
H3A H37 3.4195 no . 2_646
H3B C37 3.4844 no . 2_646
H3B C38 2.7803 no . 2_646
H3B C39 3.4488 no . 2_646
H3B C43 3.2716 no . 2_646
H3B H37 3.2280 no . 2_646
H3B H38 2.4941 no . 2_646
H4A Cl1 3.1523 no . 1_556
H4A O4 2.7247 no . 1_556
H4A O5 2.6553 no . 1_556
H4A H28 3.1069 no . 1_656
H4A H29 3.0888 no . 1_656
H4B Cl2 2.9709 no . 2_646
H4B O8 3.1747 no . 2_646
H4B O10 2.3842 no . 2_646
H4B O11 2.9119 no . 2_646
H4B H29 3.3103 no . 1_656
H6 Cl3 3.4302 no . 1_455
H6 O12 2.8574 no . 1_455
H6 O13 2.7016 no . 1_455
H6 H30 3.1306 no . 1_556
H7 Cl2 3.3916 no . 2_546
H7 O8 2.5305 no . 2_546
H7 O9 3.1393 no . 2_546
H7 O16 3.0647 no . 2_546
H7 C19 3.5532 no . 2_647
H7 H18 3.5069 no . 2_647
H7 H19 3.2800 no . 2_647
H7 H30 3.0964 no . 1_556
H7 H40 3.1493 no . 2_646
H8 O9 2.9680 no . 2_546
H8 C18 3.4312 no . 2_647
H8 C19 3.2380 no . 2_647
H8 C20 3.3406 no . 2_647
H8 C26 3.3738 no . 2_546
H8 C27 3.4618 no . 2_546
H8 H19 3.5610 no . 2_647
H8 H26 3.5403 no . 2_546
H8 H40 3.4773 no . 2_646
H9 Cl1 3.5405 no . 2_646
H9 O5 2.9711 no . 2_646
H9 O7 3.0228 no . 2_646
H9 C22 3.4410 no . 2_647
H9 C27 2.8925 no . 2_546
H9 C33 3.3785 no . 2_546
H9 H27 2.5737 no . 2_546
H9 H28 3.3840 no . 2_546
H9 H41 3.5699 no . 2_646
H10 Cl1 3.3496 no . 2_646
H10 O5 2.6978 no . 2_646
H10 O7 2.9904 no . 2_646
H10 C16 3.4600 no . 2_647
H10 C34 3.5754 no . 2_646
H10 H16 3.5928 no . 2_647
H10 H24A 3.5190 no . 2_646
H10 H24B 3.1436 no . 2_646
H10 H34A 2.7321 no . 2_646
H10 H44C 2.7344 no . 2_647
H11 Cl2 3.2831 no . 2_646
H11 O10 2.8872 no . 2_646
H11 O11 2.5332 no . 2_646
H11 H24B 3.5998 no . 2_646
H11 H34A 2.9591 no . 2_646
H14A Cl3 3.3364 no . .
H14A O8 3.5052 no . 2_646
H14A O13 2.5947 no . .
H14A O14 3.3587 no . .
H14A C29 3.3951 no . 1_656
H14A H29 3.0399 no . 1_656
H14B O5 2.7995 no . 1_556
H14B C28 2.8478 no . 1_656
H14B C29 2.7677 no . 1_656
H14B H28 2.6511 no . 1_656
H14B H29 2.4937 no . 1_656
H16 O17 3.0382 no . 1_455
H16 C46 3.2515 no . 1_455
H16 H10 3.5928 no . 2_657
H17 Cl1 3.2160 no . 2_656
H17 O4 2.5194 no . 2_656
H17 O6 2.7966 no . 2_656
H17 C11 3.3833 no . 2_657
H17 C12 3.4447 no . 2_657
H18 O6 2.7953 no . 2_656
H18 C7 3.3557 no . 2_657
H18 C13 3.3344 no . 2_657
H18 C30 3.0059 no . 2_656
H18 C31 3.3815 no . 2_656
H18 H7 3.5069 no . 2_657
H18 H30 2.6129 no . 2_656
H18 H31 3.3081 no . 2_656
H19 Cl2 3.2472 no . 1_656
H19 O8 2.9550 no . 1_656
H19 O9 3.5923 no . 1_656
H19 O11 2.7778 no . 1_656
H19 C29 2.9153 no . 2_656
H19 C30 2.9386 no . 2_656
H19 C46 3.4924 no . .
H19 H7 3.2800 no . 2_657
H19 H8 3.5610 no . 2_657
H19 H29 2.6551 no . 2_656
H19 H30 2.6840 no . 2_656
H20 O9 3.5262 no . 1_656
H20 O11 2.7711 no . 1_656
H20 C31 3.5418 no . 1_656
H20 C44 3.1262 no . 1_655
H20 H44A 3.5001 no . 1_655
H20 H44B 2.2227 no . 1_655
H20 H44C 3.3587 no . 1_655
H21 O13 2.9367 no . .
H21 O14 3.2119 no . .
H21 C28 3.2648 no . 1_656
H21 C29 2.9671 no . 1_656
H21 C30 3.0193 no . 1_656
H21 C31 3.3535 no . 1_656
H21 C33 3.5921 no . 1_656
H21 H29 3.2918 no . 1_656
H21 H30 3.3781 no . 1_656
H21 H44B 3.1668 no . 1_655
H24A Cl1 3.3219 no . .
H24A O6 2.7616 no . .
H24A O7 2.8360 no . .
H24A H10 3.5190 no . 2_656
H24A H37 3.4758 no . 2_646
H24A H38 3.0489 no . 2_646
H24B Cl2 3.1340 no . .
H24B O9 2.7901 no . .
H24B O10 3.3195 no . .
H24B O11 2.8944 no . .
H24B H10 3.1436 no . 2_656
H24B H11 3.5998 no . 2_656
H24B H44C 3.4870 no . 1_554
H26 Cl3 3.4710 no . 1_455
H26 O12 2.4145 no . 1_455
H26 O15 3.4517 no . 1_455
H26 H8 3.5403 no . 2_556
H27 O7 3.0079 no . 1_455
H27 C9 3.3673 no . 2_556
H27 C45 2.8228 no . 2_546
H27 H9 2.5737 no . 2_556
H27 H39 3.5000 no . 2_646
H28 Cl1 3.2033 no . 1_455
H28 O4 2.4944 no . 1_455
H28 O5 3.1833 no . 1_455
H28 O7 3.5184 no . 1_455
H28 C46 3.2745 no . 2_646
H28 H4A 3.1069 no . 1_454
H28 H9 3.3840 no . 2_556
H28 H14B 2.6511 no . 1_454
H29 Cl2 3.4035 no . 2_545
H29 O8 2.6549 no . 2_545
H29 O11 3.0569 no . 2_545
H29 C4 3.5670 no . 1_454
H29 C14 3.1925 no . 1_454
H29 C19 3.5819 no . 2_646
H29 H4A 3.0888 no . 1_454
H29 H4B 3.3103 no . 1_454
H29 H14A 3.0399 no . 1_454
H29 H14B 2.4937 no . 1_454
H29 H19 2.6551 no . 2_646
H29 H21 3.2918 no . 1_454
H30 O8 3.2023 no . 2_545
H30 O13 3.3318 no . 1_454
H30 C6 3.2929 no . 1_554
H30 C7 3.2921 no . 1_554
H30 C18 3.2567 no . 2_646
H30 C19 3.2955 no . 2_646
H30 C44 3.5052 no . 1_554
H30 H6 3.1306 no . 1_554
H30 H7 3.0964 no . 1_554
H30 H18 2.6129 no . 2_646
H30 H19 2.6840 no . 2_646
H30 H21 3.3781 no . 1_454
H30 H44A 2.6415 no . 1_554
H30 H44B 3.5637 no . 1_554
H31 O6 2.4625 no . .
H31 C44 2.9365 no . 1_554
H31 H18 3.3081 no . 2_646
H31 H38 3.3228 no . 2_646
H31 H44A 2.3266 no . 1_554
H31 H44B 3.0572 no . 1_554
H31 H44C 2.9782 no . 1_554
H34A Cl2 3.5100 no . .
H34A O10 2.7830 no . .
H34A O11 3.5535 no . .
H34A C10 2.8670 no . 2_656
H34A C11 3.0131 no . 2_656
H34A H10 2.7321 no . 2_656
H34A H11 2.9591 no . 2_656
H34B Cl3 3.5575 no . .
H34B O7 3.2315 no . .
H34B O15 2.4267 no . .
H36 O4 3.5111 no . 2_656
H36 O16 3.0663 no . .
H36 C45 2.8549 no . .
H37 Cl1 3.2794 no . 2_656
H37 O4 3.3294 no . 2_656
H37 O6 2.7270 no . 2_656
H37 O7 3.2700 no . 2_656
H37 H3A 3.4195 no . 2_656
H37 H3B 3.2280 no . 2_656
H37 H24A 3.4758 no . 2_656
H38 C3 3.4487 no . 2_656
H38 C24 3.4948 no . 2_656
H38 C25 3.0764 no . 2_656
H38 C31 3.1202 no . 2_656
H38 C32 2.8908 no . 2_656
H38 C33 3.4559 no . 2_656
H38 H3B 2.4941 no . 2_656
H38 H24A 3.0489 no . 2_656
H38 H31 3.3228 no . 2_656
H39 C26 3.4320 no . 2_656
H39 C27 3.1894 no . 2_656
H39 C32 3.5999 no . 2_656
H39 C33 3.2634 no . 2_656
H39 C45 3.4279 no . 1_655
H39 C46 3.5797 no . .
H39 H27 3.5000 no . 2_656
H40 O3 3.5426 no . 1_655
H40 O16 3.1434 no . 1_655
H40 C6 3.4603 no . 2_656
H40 C7 2.9492 no . 2_656
H40 C8 3.3302 no . 2_656
H40 C12 3.5507 no . 2_656
H40 C13 2.9531 no . 2_656
H40 H7 3.1493 no . 2_656
H40 H8 3.4773 no . 2_656
H41 O14 3.5479 no . .
H41 O15 3.1938 no . .
H41 C8 3.1818 no . 2_656
H41 C9 3.1202 no . 2_656
H41 C10 3.1946 no . 2_656
H41 C11 3.2687 no . 2_656
H41 C12 3.3173 no . 2_656
H41 C13 3.2749 no . 2_656
H41 H9 3.5699 no . 2_656
H44A O5 3.4617 no . 1_556
H44A O6 3.1934 no . 1_556
H44A O13 3.5520 no . 1_455
H44A C30 3.0419 no . 1_556
H44A C31 2.8862 no . 1_556
H44A H20 3.5001 no . 1_455
H44A H30 2.6415 no . 1_556
H44A H31 2.3266 no . 1_556
H44B O12 3.5977 no . 1_455
H44B O13 3.4291 no . 1_455
H44B O14 3.5770 no . 1_455
H44B O17 3.0753 no . 1_455
H44B C20 2.9295 no . 1_455
H44B C21 3.4137 no . 1_455
H44B C31 3.4149 no . 1_556
H44B C46 3.2538 no . 1_455
H44B H20 2.2227 no . 1_455
H44B H21 3.1668 no . 1_455
H44B H30 3.5637 no . 1_556
H44B H31 3.0572 no . 1_556
H44C O5 3.0697 no . 1_556
H44C C10 3.5183 no . 2_657
H44C H10 2.7344 no . 2_657
H44C H20 3.3587 no . 1_455
H44C H24B 3.4870 no . 1_556
H44C H31 2.9782 no . 1_556

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

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