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

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

data_Pc2Zn
_database_code_depnum_ccdc_archive 'CCDC 938006'
_audit_update_record             
;
2015-05-17 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C97 H61 Cl16 N9 O11 Zn'
_chemical_formula_moiety         'C97 H61 Cl16 N9 O11 Zn'
_chemical_formula_weight         2161.23
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.7820(4)
_cell_length_b                   21.4253(4)
_cell_length_c                   15.3447(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.858(7)
_cell_angle_gamma                90.0000
_cell_volume                     4859.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34477
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192.00
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  0.963

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            48039
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             20001
_reflns_number_gt                18285
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1264
_refine_ls_number_restraints     1172
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20001
_refine_ls_number_parameters     1195
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0782P)²+1.9424P] 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         1.970
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  8623 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.273(8)

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)
;
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)
;
Cl Cl 0.1484 0.1585
;
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 0.78229(2) 0.596790(15) 0.04474(2) 0.02514(8) Uani 1.0 2 d . . .
Cl1 Cl 0.50971(8) 0.65474(6) 0.51945(8) 0.0621(3) Uani 1.0 2 d . . .
Cl2 Cl 0.23815(7) 0.61601(5) 0.28985(7) 0.0520(3) Uani 1.0 2 d . . .
Cl3 Cl 0.58157(8) 0.90096(5) 0.34106(7) 0.0581(3) Uani 1.0 2 d . . .
Cl4 Cl 0.28499(7) 0.78361(6) 0.21567(7) 0.0548(3) Uani 1.0 2 d . . .
Cl5 Cl 0.86394(13) 0.98467(7) 0.05442(12) 0.1004(7) Uani 1.0 2 d . . .
Cl6 Cl 0.63037(11) 0.97242(6) -0.21508(9) 0.0766(4) Uani 1.0 2 d . . .
Cl7 Cl 1.06682(8) 0.88836(5) -0.13119(9) 0.0600(3) Uani 1.0 2 d . . .
Cl8 Cl 0.85741(9) 0.89146(7) -0.42164(8) 0.0684(4) Uani 1.0 2 d . . .
Cl9 Cl 1.26037(9) 0.57183(11) -0.28336(9) 0.1002(7) Uani 1.0 2 d . . .
Cl10 Cl 0.96659(10) 0.53826(10) -0.48343(8) 0.0949(6) Uani 1.0 2 d . . .
Cl11 Cl 1.18448(11) 0.34914(7) -0.19917(12) 0.0826(4) Uani 1.0 2 d . . .
Cl12 Cl 0.86635(8) 0.34214(7) -0.37299(8) 0.0659(3) Uani 1.0 2 d . . .
Cl13 Cl 0.86566(9) 0.21817(6) 0.18787(8) 0.0651(3) Uani 1.0 2 d . . .
Cl14 Cl 0.57959(8) 0.20906(5) -0.03160(8) 0.0611(3) Uani 1.0 2 d . . .
Cl15 Cl 0.65289(7) 0.29800(6) 0.42818(9) 0.0625(3) Uani 1.0 2 d . . .
Cl16 Cl 0.39996(10) 0.30841(6) 0.17377(8) 0.0664(3) Uani 1.0 2 d . . .
O1 O 0.39155(15) 0.68552(10) 0.37090(15) 0.0340(5) Uani 1.0 2 d . . .
O2 O 0.44717(15) 0.79732(10) 0.32839(14) 0.0298(5) Uani 1.0 2 d . . .
O3 O 0.79982(17) 0.94941(10) -0.12050(18) 0.0410(6) Uani 1.0 2 d . . .
O4 O 0.89599(16) 0.89858(10) -0.23509(16) 0.0358(5) Uani 1.0 2 d . . .
O5 O 1.09765(18) 0.50596(11) -0.34976(17) 0.0425(6) Uani 1.0 2 d . . .
O6 O 1.03913(18) 0.39726(11) -0.31100(16) 0.0420(6) Uani 1.0 2 d . . .
O7 O 0.67745(18) 0.23955(10) 0.13133(16) 0.0380(6) Uani 1.0 2 d . . .
O8 O 0.58319(18) 0.28801(10) 0.24821(16) 0.0401(6) Uani 1.0 2 d . . .
O9 O 0.5244(3) 0.60422(19) -0.1637(3) 0.0743(10) Uani 1.0 2 d . . .
O10 O 0.2349(4) 0.0075(4) 0.5456(4) 0.1264(19) Uani 1.0 2 d . . .
O11a O 0.2475(16) 0.1751(10) 0.6096(15) 0.143(7) Uiso 0.308(13) 2 d . . .
O11 O 0.2511(12) 0.1868(8) 0.4886(12) 0.224(6) Uiso 0.692(13) 2 d . . .
N1 N 0.67768(16) 0.63373(11) 0.11032(16) 0.0246(5) Uani 1.0 2 d . . .
N2 N 0.69487(16) 0.74360(11) 0.07487(17) 0.0262(5) Uani 1.0 2 d . . .
N3 N 0.79840(16) 0.68158(11) -0.01179(16) 0.0251(5) Uani 1.0 2 d . . .
N4 N 0.90029(17) 0.65334(11) -0.12790(17) 0.0269(5) Uani 1.0 2 d . . .
N5 N 0.84469(16) 0.55900(11) -0.05885(17) 0.0257(5) Uani 1.0 2 d . . .
N6 N 0.81457(17) 0.44909(11) -0.03466(16) 0.0260(5) Uani 1.0 2 d . . .
N7 N 0.72157(16) 0.51188(11) 0.06107(17) 0.0252(5) Uani 1.0 2 d . . .
N8 N 0.61723(17) 0.53941(11) 0.17450(17) 0.0264(5) Uani 1.0 2 d . . .
N9 N 0.88076(17) 0.58185(11) 0.14452(17) 0.0277(6) Uani 1.0 2 d . . .
C1 C 0.4600(2) 0.68723(14) 0.3107(2) 0.0272(6) Uani 1.0 2 d . . .
C2 C 0.4867(2) 0.74778(14) 0.28498(19) 0.0260(6) Uani 1.0 2 d . . .
C3 C 0.55078(19) 0.75746(13) 0.22178(19) 0.0247(6) Uani 1.0 2 d . . .
C4 C 0.59067(19) 0.70421(13) 0.18554(19) 0.0249(6) Uani 1.0 2 d . . .
C5 C 0.65974(19) 0.69606(13) 0.11934(19) 0.0246(6) Uani 1.0 2 d . . .
C6 C 0.75716(19) 0.73656(13) 0.0125(2) 0.0252(6) Uani 1.0 2 d . . .
C7 C 0.78933(19) 0.78730(13) -0.0428(2) 0.0260(6) Uani 1.0 2 d . . .
C8 C 0.7697(2) 0.85093(14) -0.0444(3) 0.0305(7) Uani 1.0 2 d . . .
C9 C 0.8100(2) 0.88567(14) -0.1100(3) 0.0309(6) Uani 1.0 2 d . . .
C10 C 0.8659(2) 0.85793(14) -0.1718(3) 0.0314(7) Uani 1.0 2 d . . .
C11 C 0.8863(2) 0.79481(14) -0.1693(2) 0.0310(7) Uani 1.0 2 d . . .
C12 C 0.8475(2) 0.76020(13) -0.1024(2) 0.0270(6) Uani 1.0 2 d . . .
C13 C 0.85217(19) 0.69382(13) -0.0815(2) 0.0250(6) Uani 1.0 2 d . . .
C14 C 0.89549(17) 0.59195(15) -0.11761(17) 0.0249(6) Uani 1.0 2 d . . .
C15 C 0.9428(2) 0.54796(13) -0.17345(19) 0.0258(6) Uani 1.0 2 d . . .
C16 C 1.0038(2) 0.55765(14) -0.2415(2) 0.0284(6) Uani 1.0 2 d . . .
C17 C 1.0351(3) 0.50508(15) -0.2833(2) 0.0325(7) Uani 1.0 2 d . . .
C18 C 1.0050(3) 0.44450(14) -0.2601(2) 0.0319(7) Uani 1.0 2 d . . .
C19 C 0.9470(3) 0.43542(14) -0.1912(2) 0.0299(6) Uani 1.0 2 d . . .
C20 C 0.9163(2) 0.48852(14) -0.14822(19) 0.0262(6) Uani 1.0 2 d . . .
C21 C 0.8540(2) 0.49642(14) -0.07491(19) 0.0252(6) Uani 1.0 2 d . . .
C22 C 0.7537(2) 0.45690(13) 0.0280(2) 0.0260(6) Uani 1.0 2 d . . .
C23 C 0.7110(2) 0.40500(13) 0.0746(2) 0.0276(6) Uani 1.0 2 d . . .
C24 C 0.7202(3) 0.33976(14) 0.0674(2) 0.0302(6) Uani 1.0 2 d . . .
C25 C 0.6743(3) 0.30367(13) 0.1275(2) 0.0304(6) Uani 1.0 2 d . . .
C26 C 0.6204(3) 0.33099(14) 0.1922(2) 0.0310(7) Uani 1.0 2 d . . .
C27 C 0.6086(2) 0.39483(14) 0.1975(2) 0.0288(6) Uani 1.0 2 d . . .
C28 C 0.6558(2) 0.43132(13) 0.1370(2) 0.0265(6) Uani 1.0 2 d . . .
C29 C 0.6630(2) 0.49895(14) 0.1265(2) 0.0256(6) Uani 1.0 2 d . . .
C30 C 0.62271(18) 0.60105(14) 0.16519(18) 0.0253(6) Uani 1.0 2 d . . .
C31 C 0.56669(19) 0.64431(13) 0.21327(19) 0.0254(6) Uani 1.0 2 d . . .
C32 C 0.50014(19) 0.63480(13) 0.27568(19) 0.0265(6) Uani 1.0 2 d . . .
C33 C 0.3725(2) 0.62844(15) 0.4088(2) 0.0307(6) Uani 1.0 2 d . . .
C34 C 0.4213(3) 0.60887(17) 0.4811(3) 0.0383(8) Uani 1.0 2 d . . .
C35 C 0.4004(3) 0.5534(2) 0.5231(3) 0.0483(9) Uani 1.0 2 d . . .
C36 C 0.3290(3) 0.51810(19) 0.4924(3) 0.0496(9) Uani 1.0 2 d . . .
C37 C 0.2784(3) 0.53676(18) 0.4199(3) 0.0449(8) Uani 1.0 2 d . . .
C38 C 0.3015(2) 0.59261(18) 0.3795(2) 0.0353(7) Uani 1.0 2 d . . .
C39 C 0.4272(3) 0.84935(14) 0.2787(3) 0.0322(7) Uani 1.0 2 d . . .
C40 C 0.4817(3) 0.90257(16) 0.2820(3) 0.0420(8) Uani 1.0 2 d . . .
C41 C 0.4563(4) 0.9560(2) 0.2355(4) 0.0615(11) Uani 1.0 2 d . . .
C42 C 0.3777(5) 0.9554(3) 0.1866(4) 0.0723(14) Uani 1.0 2 d . . .
C43 C 0.3239(4) 0.9035(3) 0.1817(4) 0.0646(12) Uani 1.0 2 d . . .
C44 C 0.3500(3) 0.85069(18) 0.2261(3) 0.0422(8) Uani 1.0 2 d . . .
C45 C 0.7365(3) 0.97915(14) -0.0717(3) 0.0309(6) Uani 1.0 2 d . . .
C46 C 0.7557(4) 0.99866(19) 0.0125(3) 0.0514(9) Uani 1.0 2 d . . .
C47 C 0.6907(5) 1.0300(3) 0.0609(4) 0.0765(14) Uani 1.0 2 d . . .
C48 C 0.6089(5) 1.0413(3) 0.0235(5) 0.0800(15) Uani 1.0 2 d . . .
C49 C 0.5888(3) 1.0242(3) -0.0619(5) 0.0670(12) Uani 1.0 2 d . . .
C50 C 0.6533(3) 0.99324(17) -0.1080(3) 0.0427(8) Uani 1.0 2 d . . .
C51 C 0.9711(3) 0.88425(16) -0.2819(3) 0.0378(7) Uani 1.0 2 d . . .
C52 C 1.0556(3) 0.87963(19) -0.2426(3) 0.0490(9) Uani 1.0 2 d . . .
C53 C 1.1328(3) 0.8691(3) -0.2938(4) 0.0694(13) Uani 1.0 2 d . . .
C54 C 1.1202(4) 0.8654(4) -0.3845(4) 0.0868(17) Uani 1.0 2 d . . .
C55 C 1.0378(4) 0.8721(3) -0.4233(4) 0.0786(16) Uani 1.0 2 d . . .
C56 C 0.9636(3) 0.8818(2) -0.3718(3) 0.0514(10) Uani 1.0 2 d . . .
C57 C 1.1145(3) 0.56222(15) -0.3882(2) 0.0319(7) Uani 1.0 2 d . . .
C58 C 1.1903(3) 0.5973(3) -0.3664(3) 0.0432(8) Uani 1.0 2 d . . .
C59 C 1.2096(4) 0.6525(3) -0.4099(3) 0.0574(11) Uani 1.0 2 d . . .
C60 C 1.1551(4) 0.6721(3) -0.4758(4) 0.0667(13) Uani 1.0 2 d . . .
C61 C 1.0800(4) 0.6391(3) -0.4997(4) 0.0691(13) Uani 1.0 2 d . . .
C62 C 1.0601(3) 0.5833(2) -0.4561(3) 0.0470(9) Uani 1.0 2 d . . .
C63 C 1.0239(3) 0.33742(16) -0.2831(3) 0.0410(8) Uani 1.0 2 d . . .
C64 C 1.0885(4) 0.3083(2) -0.2303(4) 0.0573(10) Uani 1.0 2 d . . .
C65 C 1.0741(5) 0.2471(3) -0.2033(4) 0.0726(13) Uani 1.0 2 d . . .
C66 C 0.9990(4) 0.2158(2) -0.2302(4) 0.0685(13) Uani 1.0 2 d . . .
C67 C 0.9346(4) 0.2436(2) -0.2836(4) 0.0573(11) Uani 1.0 2 d . . .
C68 C 0.9475(3) 0.30517(19) -0.3100(3) 0.0468(9) Uani 1.0 2 d . . .
C69 C 0.7290(3) 0.20967(13) 0.0699(2) 0.0313(6) Uani 1.0 2 d . . .
C70 C 0.8186(3) 0.19513(16) 0.0885(3) 0.0405(8) Uani 1.0 2 d . . .
C71 C 0.8693(3) 0.1623(2) 0.0300(3) 0.0515(9) Uani 1.0 2 d . . .
C72 C 0.8309(4) 0.1448(2) -0.0481(3) 0.0572(11) Uani 1.0 2 d . . .
C73 C 0.7418(4) 0.15867(19) -0.0688(3) 0.0509(9) Uani 1.0 2 d . . .
C74 C 0.6915(3) 0.19113(16) -0.0083(3) 0.0383(7) Uani 1.0 2 d . . .
C75 C 0.5193(3) 0.30780(14) 0.3068(2) 0.0311(7) Uani 1.0 2 d . . .
C76 C 0.5427(3) 0.31253(16) 0.3945(3) 0.0359(7) Uani 1.0 2 d . . .
C77 C 0.4785(3) 0.3279(2) 0.4559(3) 0.0489(9) Uani 1.0 2 d . . .
C78 C 0.3913(3) 0.3389(3) 0.4286(3) 0.0563(11) Uani 1.0 2 d . . .
C79 C 0.3655(3) 0.3340(2) 0.3422(3) 0.0510(9) Uani 1.0 2 d . . .
C80 C 0.4300(3) 0.31771(17) 0.2816(3) 0.0403(8) Uani 1.0 2 d . . .
C81 C 0.8557(3) 0.5832(2) 0.2291(3) 0.0433(9) Uani 1.0 2 d . . .
C82 C 0.9102(3) 0.5624(3) 0.2956(3) 0.0517(10) Uani 1.0 2 d . . .
C83 C 0.9953(3) 0.54017(19) 0.2780(3) 0.0463(9) Uani 1.0 2 d . . .
C84 C 1.0216(3) 0.53753(16) 0.1927(3) 0.0392(8) Uani 1.0 2 d . . .
C85 C 0.9625(3) 0.55759(15) 0.1273(3) 0.0340(7) Uani 1.0 2 d . . .
C86 C 0.6040(5) 0.6297(3) -0.1234(4) 0.0799(15) Uani 1.0 2 d . . .
C87 C 0.6692(4) 0.6397(3) -0.1968(4) 0.0693(13) Uani 1.0 2 d . . .
C88 C 0.6079(4) 0.6417(3) -0.2758(4) 0.0642(12) Uani 1.0 2 d . . .
C89 C 0.5146(4) 0.6355(3) -0.2433(4) 0.0694(13) Uani 1.0 2 d . . .
C90 C 0.2666(6) -0.0109(6) 0.4655(6) 0.130(3) Uani 1.0 2 d . . .
C91 C 0.3646(6) -0.0204(5) 0.4711(5) 0.114(3) Uani 1.0 2 d . . .
C92 C 0.3856(5) -0.0130(5) 0.5674(5) 0.105(2) Uani 1.0 2 d . . .
C93 C 0.3013(6) 0.0007(6) 0.6055(5) 0.122(3) Uani 1.0 2 d . . .
C94 C 0.2823(12) 0.2085(14) 0.5721(16) 0.224(6) Uiso 0.692(13) 2 d . . .
C94a C 0.268(2) 0.2383(11) 0.628(2) 0.143(7) Uiso 0.308(13) 2 d . . .
C95 C 0.2036(16) 0.2501(12) 0.6047(13) 0.224(6) Uiso 0.692(13) 2 d . . .
C95a C 0.201(3) 0.2774(9) 0.572(2) 0.143(7) Uiso 0.308(13) 2 d . . .
C96a C 0.157(3) 0.2303(12) 0.5070(17) 0.143(7) Uiso 0.308(13) 2 d . . .
C97 C 0.1619(14) 0.2032(13) 0.4653(12) 0.224(6) Uiso 0.692(13) 2 d . . .
C97a C 0.170(2) 0.1669(10) 0.555(2) 0.143(7) Uiso 0.308(13) 2 d . . .
C96 C 0.1201(11) 0.2316(12) 0.5484(15) 0.224(6) Uiso 0.692(13) 2 d . . .
H3 H 0.5671 0.7983 0.2037 0.0296 Uiso 1.0 2 calc R . .
H8 H 0.7309 0.8696 -0.0030 0.0366 Uiso 1.0 2 calc R . .
H11 H 0.9247 0.7761 -0.2109 0.0371 Uiso 1.0 2 calc R . .
H16 H 1.0226 0.5984 -0.2578 0.0340 Uiso 1.0 2 calc R . .
H19 H 0.9289 0.3948 -0.1739 0.0359 Uiso 1.0 2 calc R . .
H24 H 0.7562 0.3213 0.0236 0.0363 Uiso 1.0 2 calc R . .
H27 H 0.5705 0.4131 0.2398 0.0346 Uiso 1.0 2 calc R . .
H32 H 0.4832 0.5940 0.2933 0.0317 Uiso 1.0 2 calc R . .
H35 H 0.4350 0.5400 0.5723 0.0579 Uiso 1.0 2 calc R . .
H36 H 0.3140 0.4804 0.5213 0.0595 Uiso 1.0 2 calc R . .
H37 H 0.2295 0.5121 0.3986 0.0538 Uiso 1.0 2 calc R . .
H41 H 0.4930 0.9923 0.2377 0.0738 Uiso 1.0 2 calc R . .
H42 H 0.3603 0.9919 0.1555 0.0868 Uiso 1.0 2 calc R . .
H43 H 0.2694 0.9040 0.1481 0.0776 Uiso 1.0 2 calc R . .
H47 H 0.7036 1.0431 0.1189 0.0918 Uiso 1.0 2 calc R . .
H48 H 0.5638 1.0615 0.0567 0.0960 Uiso 1.0 2 calc R . .
H49 H 0.5316 1.0338 -0.0876 0.0804 Uiso 1.0 2 calc R . .
H53 H 1.1912 0.8646 -0.2678 0.0833 Uiso 1.0 2 calc R . .
H54 H 1.1712 0.8580 -0.4200 0.1041 Uiso 1.0 2 calc R . .
H55 H 1.0313 0.8701 -0.4849 0.0943 Uiso 1.0 2 calc R . .
H59 H 1.2611 0.6764 -0.3933 0.0689 Uiso 1.0 2 calc R . .
H60 H 1.1693 0.7095 -0.5059 0.0801 Uiso 1.0 2 calc R . .
H61 H 1.0415 0.6536 -0.5454 0.0829 Uiso 1.0 2 calc R . .
H65 H 1.1170 0.2272 -0.1660 0.0871 Uiso 1.0 2 calc R . .
H66 H 0.9905 0.1739 -0.2120 0.0822 Uiso 1.0 2 calc R . .
H67 H 0.8824 0.2211 -0.3020 0.0688 Uiso 1.0 2 calc R . .
H71 H 0.9304 0.1517 0.0435 0.0618 Uiso 1.0 2 calc R . .
H72 H 0.8663 0.1227 -0.0889 0.0687 Uiso 1.0 2 calc R . .
H73 H 0.7157 0.1462 -0.1230 0.0610 Uiso 1.0 2 calc R . .
H77 H 0.4947 0.3307 0.5159 0.0587 Uiso 1.0 2 calc R . .
H78 H 0.3474 0.3501 0.4704 0.0676 Uiso 1.0 2 calc R . .
H79 H 0.3047 0.3416 0.3245 0.0612 Uiso 1.0 2 calc R . .
H81 H 0.7977 0.5992 0.2428 0.0520 Uiso 1.0 2 calc R . .
H82 H 0.8895 0.5634 0.3539 0.0621 Uiso 1.0 2 calc R . .
H83 H 1.0349 0.5270 0.3237 0.0556 Uiso 1.0 2 calc R . .
H84 H 1.0797 0.5221 0.1785 0.0470 Uiso 1.0 2 calc R . .
H85 H 0.9805 0.5541 0.0683 0.0408 Uiso 1.0 2 calc R . .
H86A H 0.6297 0.6002 -0.0798 0.0958 Uiso 1.0 2 calc R . .
H86B H 0.5903 0.6696 -0.0941 0.0958 Uiso 1.0 2 calc R . .
H87A H 0.7027 0.6794 -0.1895 0.0832 Uiso 1.0 2 calc R . .
H87B H 0.7130 0.6049 -0.2006 0.0832 Uiso 1.0 2 calc R . .
H88A H 0.6151 0.6817 -0.3073 0.0771 Uiso 1.0 2 calc R . .
H88B H 0.6221 0.6070 -0.3160 0.0771 Uiso 1.0 2 calc R . .
H89A H 0.4867 0.6771 -0.2349 0.0833 Uiso 1.0 2 calc R . .
H89B H 0.4765 0.6111 -0.2846 0.0833 Uiso 1.0 2 calc R . .
H90A H 0.2523 0.0215 0.4214 0.1562 Uiso 1.0 2 calc R . .
H90B H 0.2365 -0.0502 0.4472 0.1562 Uiso 1.0 2 calc R . .
H91A H 0.3970 0.0112 0.4364 0.1369 Uiso 1.0 2 calc R . .
H91B H 0.3813 -0.0626 0.4504 0.1369 Uiso 1.0 2 calc R . .
H92A H 0.4114 -0.0520 0.5919 0.1258 Uiso 1.0 2 calc R . .
H92B H 0.4292 0.0214 0.5776 0.1258 Uiso 1.0 2 calc R . .
H93A H 0.2852 -0.0334 0.6460 0.1464 Uiso 1.0 2 calc R . .
H93B H 0.3069 0.0396 0.6399 0.1464 Uiso 1.0 2 calc R . .
H96A H 0.0826 0.2685 0.5339 0.2689 Uiso 0.692(13) 2 calc R . .
H96B H 0.0824 0.2005 0.5788 0.2689 Uiso 0.692(13) 2 calc R . .
H94A H 0.3387 0.2330 0.5667 0.2689 Uiso 0.692(13) 2 calc R . .
H94B H 0.2935 0.1731 0.6123 0.2689 Uiso 0.692(13) 2 calc R . .
H95A H 0.1922 0.2423 0.6671 0.2689 Uiso 0.692(13) 2 calc R . .
H95B H 0.2180 0.2949 0.5968 0.2689 Uiso 0.692(13) 2 calc R . .
H97A H 0.1274 0.1659 0.4462 0.2689 Uiso 0.692(13) 2 calc R . .
H97B H 0.1615 0.2341 0.4173 0.2689 Uiso 0.692(13) 2 calc R . .
H94C H 0.3315 0.2479 0.6128 0.1717 Uiso 0.308(13) 2 calc R . .
H94D H 0.2603 0.2472 0.6911 0.1717 Uiso 0.308(13) 2 calc R . .
H95C H 0.2335 0.3107 0.5406 0.1717 Uiso 0.308(13) 2 calc R . .
H95D H 0.1548 0.2969 0.6093 0.1717 Uiso 0.308(13) 2 calc R . .
H96C H 0.0918 0.2398 0.4971 0.1717 Uiso 0.308(13) 2 calc R . .
H96D H 0.1880 0.2304 0.4504 0.1717 Uiso 0.308(13) 2 calc R . .
H97C H 0.1161 0.1571 0.5906 0.1717 Uiso 0.308(13) 2 calc R . .
H97D H 0.1792 0.1327 0.5131 0.1717 Uiso 0.308(13) 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 N1 2.019(3) yes . .
Zn1 N3 2.029(3) yes . .
Zn1 N5 2.019(3) yes . .
Zn1 N7 2.046(3) yes . .
Zn1 N9 2.121(3) yes . .
Cl1 C34 1.731(4) yes . .
Cl2 C38 1.727(4) yes . .
Cl3 C40 1.722(5) yes . .
Cl4 C44 1.735(4) yes . .
Cl5 C46 1.741(6) yes . .
Cl6 C50 1.731(5) yes . .
Cl7 C52 1.726(5) yes . .
Cl8 C56 1.748(5) yes . .
Cl9 C58 1.719(4) yes . .
Cl10 C62 1.732(5) yes . .
Cl11 C64 1.727(6) yes . .
Cl12 C68 1.722(5) yes . .
Cl13 C70 1.738(4) yes . .
Cl14 C74 1.731(4) yes . .
Cl15 C76 1.730(4) yes . .
Cl16 C80 1.719(4) yes . .
O1 C1 1.381(4) yes . .
O1 C33 1.385(4) yes . .
O2 C2 1.387(4) yes . .
O2 C39 1.380(4) yes . .
O3 C9 1.383(4) yes . .
O3 C45 1.365(5) yes . .
O4 C10 1.383(4) yes . .
O4 C51 1.367(5) yes . .
O5 C17 1.388(5) yes . .
O5 C57 1.367(4) yes . .
O6 C18 1.379(4) yes . .
O6 C63 1.371(5) yes . .
O7 C25 1.376(4) yes . .
O7 C69 1.378(4) yes . .
O8 C26 1.380(4) yes . .
O8 C75 1.380(5) yes . .
O9 C86 1.429(8) yes . .
O9 C89 1.399(7) yes . .
O10 C90 1.379(11) yes . .
O10 C93 1.343(10) yes . .
O11a C94a 1.42(4) yes . .
O11a C97a 1.42(4) yes . .
O11 C94 1.43(3) yes . .
O11 C97 1.41(3) yes . .
N1 C5 1.369(4) yes . .
N1 C30 1.371(4) yes . .
N2 C5 1.335(4) yes . .
N2 C6 1.346(4) yes . .
N3 C6 1.380(4) yes . .
N3 C13 1.368(4) yes . .
N4 C13 1.334(4) yes . .
N4 C14 1.327(4) yes . .
N5 C14 1.377(4) yes . .
N5 C21 1.371(4) yes . .
N6 C21 1.327(4) yes . .
N6 C22 1.337(4) yes . .
N7 C22 1.370(4) yes . .
N7 C29 1.364(4) yes . .
N8 C29 1.329(4) yes . .
N8 C30 1.331(4) yes . .
N9 C81 1.356(5) yes . .
N9 C85 1.345(5) yes . .
C1 C2 1.414(5) yes . .
C1 C32 1.383(5) yes . .
C2 C3 1.382(5) yes . .
C3 C4 1.403(4) yes . .
C4 C5 1.461(4) yes . .
C4 C31 1.399(4) yes . .
C6 C7 1.463(4) yes . .
C7 C8 1.394(4) yes . .
C7 C12 1.393(5) yes . .
C8 C9 1.393(5) yes . .
C9 C10 1.399(5) yes . .
C10 C11 1.386(5) yes . .
C11 C12 1.396(5) yes . .
C12 C13 1.459(4) yes . .
C14 C15 1.459(4) yes . .
C15 C16 1.405(5) yes . .
C15 C20 1.389(4) yes . .
C16 C17 1.379(5) yes . .
C17 C18 1.419(5) yes . .
C18 C19 1.384(5) yes . .
C19 C20 1.394(5) yes . .
C20 C21 1.474(5) yes . .
C22 C23 1.469(5) yes . .
C23 C24 1.409(4) yes . .
C23 C28 1.387(5) yes . .
C24 C25 1.388(5) yes . .
C25 C26 1.409(5) yes . .
C26 C27 1.382(5) yes . .
C27 C28 1.408(5) yes . .
C28 C29 1.462(4) yes . .
C30 C31 1.452(4) yes . .
C31 C32 1.398(4) yes . .
C33 C34 1.380(5) yes . .
C33 C38 1.370(5) yes . .
C34 C35 1.388(6) yes . .
C35 C36 1.377(6) yes . .
C36 C37 1.390(6) yes . .
C37 C38 1.393(6) yes . .
C39 C40 1.396(5) yes . .
C39 C44 1.388(5) yes . .
C40 C41 1.396(6) yes . .
C41 C42 1.373(9) yes . .
C42 C43 1.369(8) yes . .
C43 C44 1.374(7) yes . .
C45 C46 1.384(6) yes . .
C45 C50 1.376(5) yes . .
C46 C47 1.395(8) yes . .
C47 C48 1.352(10) yes . .
C48 C49 1.387(9) yes . .
C49 C50 1.369(7) yes . .
C51 C52 1.382(6) yes . .
C51 C56 1.383(6) yes . .
C52 C53 1.414(7) yes . .
C53 C54 1.403(9) yes . .
C54 C55 1.355(9) yes . .
C55 C56 1.377(8) yes . .
C57 C58 1.386(5) yes . .
C57 C62 1.382(5) yes . .
C58 C59 1.390(7) yes . .
C59 C60 1.350(8) yes . .
C60 C61 1.362(8) yes . .
C61 C62 1.403(7) yes . .
C63 C64 1.391(7) yes . .
C63 C68 1.382(6) yes . .
C64 C65 1.393(7) yes . .
C65 C66 1.356(8) yes . .
C66 C67 1.381(8) yes . .
C67 C68 1.394(6) yes . .
C69 C70 1.386(5) yes . .
C69 C74 1.374(5) yes . .
C70 C71 1.373(6) yes . .
C71 C72 1.370(7) yes . .
C72 C73 1.383(7) yes . .
C73 C74 1.384(6) yes . .
C75 C76 1.389(5) yes . .
C75 C80 1.386(5) yes . .
C76 C77 1.386(6) yes . .
C77 C78 1.369(6) yes . .
C78 C79 1.379(7) yes . .
C79 C80 1.385(6) yes . .
C81 C82 1.364(6) yes . .
C82 C83 1.375(6) yes . .
C83 C84 1.372(6) yes . .
C84 C85 1.388(5) yes . .
C86 C87 1.509(8) yes . .
C87 C88 1.503(8) yes . .
C88 C89 1.480(8) yes . .
C90 C91 1.465(13) yes . .
C91 C92 1.515(11) yes . .
C92 C93 1.416(11) yes . .
C94 C95 1.56(4) yes . .
C94a C95a 1.55(4) yes . .
C95 C96 1.55(3) yes . .
C95a C96a 1.56(4) yes . .
C96a C97a 1.56(4) yes . .
C97 C96 1.55(3) yes . .
C3 H3 0.950 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C16 H16 0.950 no . .
C19 H19 0.950 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C32 H32 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C86 H86A 0.990 no . .
C86 H86B 0.990 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88A 0.990 no . .
C88 H88B 0.990 no . .
C89 H89A 0.990 no . .
C89 H89B 0.990 no . .
C90 H90A 0.990 no . .
C90 H90B 0.990 no . .
C91 H91A 0.990 no . .
C91 H91B 0.990 no . .
C92 H92A 0.990 no . .
C92 H92B 0.990 no . .
C93 H93A 0.990 no . .
C93 H93B 0.990 no . .
C94 H94A 0.990 no . .
C94 H94B 0.990 no . .
C94a H94C 0.990 no . .
C94a H94D 0.990 no . .
C95 H95A 0.990 no . .
C95 H95B 0.990 no . .
C95a H95C 0.990 no . .
C95a H95D 0.990 no . .
C96a H96C 0.990 no . .
C96a H96D 0.990 no . .
C97 H97A 0.990 no . .
C97 H97B 0.990 no . .
C97a H97C 0.990 no . .
C97a H97D 0.990 no . .
C96 H96A 0.990 no . .
C96 H96B 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 N3 87.58(10) yes . . .
N1 Zn1 N5 155.76(10) yes . . .
N1 Zn1 N7 86.95(10) yes . . .
N1 Zn1 N9 102.82(10) yes . . .
N3 Zn1 N5 87.97(10) yes . . .
N3 Zn1 N7 154.59(10) yes . . .
N3 Zn1 N9 111.11(10) yes . . .
N5 Zn1 N7 86.92(10) yes . . .
N5 Zn1 N9 101.02(10) yes . . .
N7 Zn1 N9 94.30(10) yes . . .
C1 O1 C33 117.4(3) yes . . .
C2 O2 C39 116.2(3) yes . . .
C9 O3 C45 118.1(3) yes . . .
C10 O4 C51 120.0(3) yes . . .
C17 O5 C57 117.2(3) yes . . .
C18 O6 C63 116.5(3) yes . . .
C25 O7 C69 116.9(3) yes . . .
C26 O8 C75 118.9(3) yes . . .
C86 O9 C89 105.6(5) yes . . .
C90 O10 C93 109.0(7) yes . . .
C94a O11a C97a 114(2) yes . . .
C94 O11 C97 115.8(17) yes . . .
Zn1 N1 C5 125.7(2) yes . . .
Zn1 N1 C30 124.8(2) yes . . .
C5 N1 C30 108.6(3) yes . . .
C5 N2 C6 123.6(3) yes . . .
Zn1 N3 C6 126.4(2) yes . . .
Zn1 N3 C13 125.41(19) yes . . .
C6 N3 C13 108.2(3) yes . . .
C13 N4 C14 123.5(3) yes . . .
Zn1 N5 C14 124.8(2) yes . . .
Zn1 N5 C21 125.6(2) yes . . .
C14 N5 C21 109.1(3) yes . . .
C21 N6 C22 123.0(3) yes . . .
Zn1 N7 C22 124.3(2) yes . . .
Zn1 N7 C29 123.7(2) yes . . .
C22 N7 C29 109.0(3) yes . . .
C29 N8 C30 123.7(3) yes . . .
Zn1 N9 C81 119.6(3) yes . . .
Zn1 N9 C85 121.7(3) yes . . .
C81 N9 C85 117.1(3) yes . . .
O1 C1 C2 114.9(3) yes . . .
O1 C1 C32 124.2(3) yes . . .
C2 C1 C32 120.9(3) yes . . .
O2 C2 C1 116.6(3) yes . . .
O2 C2 C3 121.4(3) yes . . .
C1 C2 C3 122.1(3) yes . . .
C2 C3 C4 116.9(3) yes . . .
C3 C4 C5 132.4(3) yes . . .
C3 C4 C31 121.0(3) yes . . .
C5 C4 C31 106.5(3) yes . . .
N1 C5 N2 128.0(3) yes . . .
N1 C5 C4 109.0(3) yes . . .
N2 C5 C4 123.0(3) yes . . .
N2 C6 N3 126.7(3) yes . . .
N2 C6 C7 124.1(3) yes . . .
N3 C6 C7 109.2(3) yes . . .
C6 C7 C8 131.9(3) yes . . .
C6 C7 C12 106.3(3) yes . . .
C8 C7 C12 121.8(3) yes . . .
C7 C8 C9 116.4(3) yes . . .
O3 C9 C8 124.4(3) yes . . .
O3 C9 C10 113.9(3) yes . . .
C8 C9 C10 121.8(3) yes . . .
O4 C10 C9 114.1(3) yes . . .
O4 C10 C11 124.2(3) yes . . .
C9 C10 C11 121.7(3) yes . . .
C10 C11 C12 116.6(3) yes . . .
C7 C12 C11 121.7(3) yes . . .
C7 C12 C13 106.8(3) yes . . .
C11 C12 C13 131.4(3) yes . . .
N3 C13 N4 127.8(3) yes . . .
N3 C13 C12 109.4(3) yes . . .
N4 C13 C12 122.7(3) yes . . .
N4 C14 N5 128.1(3) yes . . .
N4 C14 C15 122.9(3) yes . . .
N5 C14 C15 108.9(3) yes . . .
C14 C15 C16 131.2(3) yes . . .
C14 C15 C20 106.8(3) yes . . .
C16 C15 C20 121.9(3) yes . . .
C15 C16 C17 116.6(3) yes . . .
O5 C17 C16 124.2(3) yes . . .
O5 C17 C18 114.3(3) yes . . .
C16 C17 C18 121.5(3) yes . . .
O6 C18 C17 114.2(3) yes . . .
O6 C18 C19 124.4(3) yes . . .
C17 C18 C19 121.3(3) yes . . .
C18 C19 C20 117.1(3) yes . . .
C15 C20 C19 121.4(3) yes . . .
C15 C20 C21 106.8(3) yes . . .
C19 C20 C21 131.8(3) yes . . .
N5 C21 N6 128.2(3) yes . . .
N5 C21 C20 108.4(3) yes . . .
N6 C21 C20 123.5(3) yes . . .
N6 C22 N7 127.9(3) yes . . .
N6 C22 C23 123.6(3) yes . . .
N7 C22 C23 108.5(3) yes . . .
C22 C23 C24 132.1(3) yes . . .
C22 C23 C28 106.8(3) yes . . .
C24 C23 C28 121.0(3) yes . . .
C23 C24 C25 116.9(3) yes . . .
O7 C25 C24 124.6(3) yes . . .
O7 C25 C26 113.8(3) yes . . .
C24 C25 C26 121.6(3) yes . . .
O8 C26 C25 113.4(3) yes . . .
O8 C26 C27 124.9(3) yes . . .
C25 C26 C27 121.8(3) yes . . .
C26 C27 C28 116.5(3) yes . . .
C23 C28 C27 122.2(3) yes . . .
C23 C28 C29 106.4(3) yes . . .
C27 C28 C29 131.3(3) yes . . .
N7 C29 N8 127.5(3) yes . . .
N7 C29 C28 109.3(3) yes . . .
N8 C29 C28 123.2(3) yes . . .
N1 C30 N8 127.6(3) yes . . .
N1 C30 C31 109.5(3) yes . . .
N8 C30 C31 122.9(3) yes . . .
C4 C31 C30 106.4(3) yes . . .
C4 C31 C32 121.7(3) yes . . .
C30 C31 C32 131.9(3) yes . . .
C1 C32 C31 117.3(3) yes . . .
O1 C33 C34 119.9(3) yes . . .
O1 C33 C38 121.1(3) yes . . .
C34 C33 C38 118.8(3) yes . . .
Cl1 C34 C33 118.9(3) yes . . .
Cl1 C34 C35 120.0(3) yes . . .
C33 C34 C35 121.1(4) yes . . .
C34 C35 C36 119.1(4) yes . . .
C35 C36 C37 121.1(4) yes . . .
C36 C37 C38 118.1(4) yes . . .
Cl2 C38 C33 120.1(3) yes . . .
Cl2 C38 C37 118.1(3) yes . . .
C33 C38 C37 121.8(3) yes . . .
O2 C39 C40 121.4(3) yes . . .
O2 C39 C44 120.3(3) yes . . .
C40 C39 C44 118.2(4) yes . . .
Cl3 C40 C39 119.5(3) yes . . .
Cl3 C40 C41 120.5(4) yes . . .
C39 C40 C41 120.0(4) yes . . .
C40 C41 C42 119.4(5) yes . . .
C41 C42 C43 121.5(5) yes . . .
C42 C43 C44 118.9(5) yes . . .
Cl4 C44 C39 119.1(3) yes . . .
Cl4 C44 C43 119.1(4) yes . . .
C39 C44 C43 121.8(4) yes . . .
O3 C45 C46 121.3(4) yes . . .
O3 C45 C50 119.8(4) yes . . .
C46 C45 C50 118.8(4) yes . . .
Cl5 C46 C45 117.9(4) yes . . .
Cl5 C46 C47 121.5(4) yes . . .
C45 C46 C47 120.6(5) yes . . .
C46 C47 C48 118.6(5) yes . . .
C47 C48 C49 122.1(6) yes . . .
C48 C49 C50 118.3(5) yes . . .
Cl6 C50 C45 119.3(3) yes . . .
Cl6 C50 C49 119.2(4) yes . . .
C45 C50 C49 121.5(4) yes . . .
O4 C51 C52 121.5(4) yes . . .
O4 C51 C56 118.6(4) yes . . .
C52 C51 C56 119.4(4) yes . . .
Cl7 C52 C51 119.8(4) yes . . .
Cl7 C52 C53 120.1(4) yes . . .
C51 C52 C53 120.1(5) yes . . .
C52 C53 C54 117.6(5) yes . . .
C53 C54 C55 122.4(6) yes . . .
C54 C55 C56 118.8(5) yes . . .
Cl8 C56 C51 119.4(4) yes . . .
Cl8 C56 C55 118.9(4) yes . . .
C51 C56 C55 121.7(5) yes . . .
O5 C57 C58 121.7(3) yes . . .
O5 C57 C62 120.3(3) yes . . .
C58 C57 C62 117.7(4) yes . . .
Cl9 C58 C57 118.9(4) yes . . .
Cl9 C58 C59 120.0(4) yes . . .
C57 C58 C59 121.1(4) yes . . .
C58 C59 C60 120.0(5) yes . . .
C59 C60 C61 120.9(5) yes . . .
C60 C61 C62 119.4(5) yes . . .
Cl10 C62 C57 117.0(3) yes . . .
Cl10 C62 C61 122.1(4) yes . . .
C57 C62 C61 120.9(4) yes . . .
O6 C63 C64 119.1(4) yes . . .
O6 C63 C68 120.7(4) yes . . .
C64 C63 C68 120.1(4) yes . . .
Cl11 C64 C63 119.2(4) yes . . .
Cl11 C64 C65 121.6(5) yes . . .
C63 C64 C65 119.2(5) yes . . .
C64 C65 C66 120.3(6) yes . . .
C65 C66 C67 121.4(5) yes . . .
C66 C67 C68 119.0(5) yes . . .
Cl12 C68 C63 119.8(3) yes . . .
Cl12 C68 C67 120.1(4) yes . . .
C63 C68 C67 120.1(4) yes . . .
O7 C69 C70 120.0(3) yes . . .
O7 C69 C74 120.8(3) yes . . .
C70 C69 C74 119.1(4) yes . . .
Cl13 C70 C69 119.1(3) yes . . .
Cl13 C70 C71 120.2(4) yes . . .
C69 C70 C71 120.7(4) yes . . .
C70 C71 C72 119.2(4) yes . . .
C71 C72 C73 121.5(5) yes . . .
C72 C73 C74 118.2(4) yes . . .
Cl14 C74 C69 119.2(3) yes . . .
Cl14 C74 C73 119.6(3) yes . . .
C69 C74 C73 121.2(4) yes . . .
O8 C75 C76 119.4(3) yes . . .
O8 C75 C80 121.6(3) yes . . .
C76 C75 C80 118.8(3) yes . . .
Cl15 C76 C75 119.7(3) yes . . .
Cl15 C76 C77 119.4(3) yes . . .
C75 C76 C77 120.8(4) yes . . .
C76 C77 C78 119.0(4) yes . . .
C77 C78 C79 121.7(4) yes . . .
C78 C79 C80 118.8(4) yes . . .
Cl16 C80 C75 118.8(3) yes . . .
Cl16 C80 C79 120.3(3) yes . . .
C75 C80 C79 120.9(4) yes . . .
N9 C81 C82 122.8(4) yes . . .
C81 C82 C83 119.9(4) yes . . .
C82 C83 C84 118.3(4) yes . . .
C83 C84 C85 119.5(4) yes . . .
N9 C85 C84 122.3(4) yes . . .
O9 C86 C87 105.2(5) yes . . .
C86 C87 C88 102.8(5) yes . . .
C87 C88 C89 106.2(5) yes . . .
O9 C89 C88 104.6(5) yes . . .
O10 C90 C91 109.6(7) yes . . .
C90 C91 C92 103.4(7) yes . . .
C91 C92 C93 104.8(7) yes . . .
O10 C93 C92 112.3(7) yes . . .
O11 C94 C95 103.9(16) yes . . .
O11a C94a C95a 106(3) yes . . .
C94 C95 C96 105.5(18) yes . . .
C94a C95a C96a 105.4(18) yes . . .
C95a C96a C97a 102(2) yes . . .
O11 C97 C96 105.8(15) yes . . .
O11a C97a C96a 105(2) yes . . .
C95 C96 C97 103.6(15) yes . . .
C2 C3 H3 121.537 no . . .
C4 C3 H3 121.534 no . . .
C7 C8 H8 121.810 no . . .
C9 C8 H8 121.828 no . . .
C10 C11 H11 121.710 no . . .
C12 C11 H11 121.720 no . . .
C15 C16 H16 121.690 no . . .
C17 C16 H16 121.691 no . . .
C18 C19 H19 121.435 no . . .
C20 C19 H19 121.434 no . . .
C23 C24 H24 121.554 no . . .
C25 C24 H24 121.539 no . . .
C26 C27 H27 121.764 no . . .
C28 C27 H27 121.766 no . . .
C1 C32 H32 121.359 no . . .
C31 C32 H32 121.365 no . . .
C34 C35 H35 120.447 no . . .
C36 C35 H35 120.441 no . . .
C35 C36 H36 119.464 no . . .
C37 C36 H36 119.468 no . . .
C36 C37 H37 120.934 no . . .
C38 C37 H37 120.933 no . . .
C40 C41 H41 120.300 no . . .
C42 C41 H41 120.306 no . . .
C41 C42 H42 119.239 no . . .
C43 C42 H42 119.242 no . . .
C42 C43 H43 120.533 no . . .
C44 C43 H43 120.529 no . . .
C46 C47 H47 120.700 no . . .
C48 C47 H47 120.680 no . . .
C47 C48 H48 118.954 no . . .
C49 C48 H48 118.948 no . . .
C48 C49 H49 120.829 no . . .
C50 C49 H49 120.830 no . . .
C52 C53 H53 121.207 no . . .
C54 C53 H53 121.204 no . . .
C53 C54 H54 118.827 no . . .
C55 C54 H54 118.818 no . . .
C54 C55 H55 120.592 no . . .
C56 C55 H55 120.584 no . . .
C58 C59 H59 119.988 no . . .
C60 C59 H59 119.978 no . . .
C59 C60 H60 119.540 no . . .
C61 C60 H60 119.544 no . . .
C60 C61 H61 120.305 no . . .
C62 C61 H61 120.294 no . . .
C64 C65 H65 119.863 no . . .
C66 C65 H65 119.862 no . . .
C65 C66 H66 119.314 no . . .
C67 C66 H66 119.304 no . . .
C66 C67 H67 120.499 no . . .
C68 C67 H67 120.515 no . . .
C70 C71 H71 120.384 no . . .
C72 C71 H71 120.407 no . . .
C71 C72 H72 119.220 no . . .
C73 C72 H72 119.233 no . . .
C72 C73 H73 120.900 no . . .
C74 C73 H73 120.883 no . . .
C76 C77 H77 120.501 no . . .
C78 C77 H77 120.501 no . . .
C77 C78 H78 119.141 no . . .
C79 C78 H78 119.153 no . . .
C78 C79 H79 120.592 no . . .
C80 C79 H79 120.594 no . . .
N9 C81 H81 118.590 no . . .
C82 C81 H81 118.592 no . . .
C81 C82 H82 120.067 no . . .
C83 C82 H82 120.061 no . . .
C82 C83 H83 120.866 no . . .
C84 C83 H83 120.849 no . . .
C83 C84 H84 120.228 no . . .
C85 C84 H84 120.233 no . . .
N9 C85 H85 118.837 no . . .
C84 C85 H85 118.832 no . . .
O9 C86 H86A 110.706 no . . .
O9 C86 H86B 110.700 no . . .
C87 C86 H86A 110.701 no . . .
C87 C86 H86B 110.699 no . . .
H86A C86 H86B 108.795 no . . .
C86 C87 H87A 111.199 no . . .
C86 C87 H87B 111.194 no . . .
C88 C87 H87A 111.208 no . . .
C88 C87 H87B 111.203 no . . .
H87A C87 H87B 109.119 no . . .
C87 C88 H88A 110.477 no . . .
C87 C88 H88B 110.486 no . . .
C89 C88 H88A 110.485 no . . .
C89 C88 H88B 110.492 no . . .
H88A C88 H88B 108.661 no . . .
O9 C89 H89A 110.829 no . . .
O9 C89 H89B 110.822 no . . .
C88 C89 H89A 110.829 no . . .
C88 C89 H89B 110.824 no . . .
H89A C89 H89B 108.896 no . . .
O10 C90 H90A 109.752 no . . .
O10 C90 H90B 109.752 no . . .
C91 C90 H90A 109.738 no . . .
C91 C90 H90B 109.733 no . . .
H90A C90 H90B 108.208 no . . .
C90 C91 H91A 111.083 no . . .
C90 C91 H91B 111.091 no . . .
C92 C91 H91A 111.089 no . . .
C92 C91 H91B 111.088 no . . .
H91A C91 H91B 109.053 no . . .
C91 C92 H92A 110.781 no . . .
C91 C92 H92B 110.779 no . . .
C93 C92 H92A 110.784 no . . .
C93 C92 H92B 110.781 no . . .
H92A C92 H92B 108.870 no . . .
O10 C93 H93A 109.159 no . . .
O10 C93 H93B 109.150 no . . .
C92 C93 H93A 109.158 no . . .
C92 C93 H93B 109.149 no . . .
H93A C93 H93B 107.875 no . . .
O11 C94 H94A 110.972 no . . .
O11 C94 H94B 110.971 no . . .
C95 C94 H94A 110.971 no . . .
C95 C94 H94B 110.970 no . . .
H94A C94 H94B 108.971 no . . .
O11a C94a H94C 110.632 no . . .
O11a C94a H94D 110.620 no . . .
C95a C94a H94C 110.617 no . . .
C95a C94a H94D 110.617 no . . .
H94C C94a H94D 108.757 no . . .
C94 C95 H95A 110.637 no . . .
C94 C95 H95B 110.624 no . . .
C96 C95 H95A 110.642 no . . .
C96 C95 H95B 110.631 no . . .
H95A C95 H95B 108.760 no . . .
C94a C95a H95C 110.649 no . . .
C94a C95a H95D 110.649 no . . .
C96a C95a H95C 110.651 no . . .
C96a C95a H95D 110.654 no . . .
H95C C95a H95D 108.786 no . . .
C95a C96a H96C 111.315 no . . .
C95a C96a H96D 111.328 no . . .
C97a C96a H96C 111.336 no . . .
C97a C96a H96D 111.330 no . . .
H96C C96a H96D 109.215 no . . .
O11 C97 H97A 110.561 no . . .
O11 C97 H97B 110.573 no . . .
C96 C97 H97A 110.565 no . . .
C96 C97 H97B 110.563 no . . .
H97A C97 H97B 108.722 no . . .
O11a C97a H97C 110.660 no . . .
O11a C97a H97D 110.662 no . . .
C96a C97a H97C 110.671 no . . .
C96a C97a H97D 110.669 no . . .
H97C C97a H97D 108.782 no . . .
C95 C96 H96A 111.031 no . . .
C95 C96 H96B 111.029 no . . .
C97 C96 H96A 111.040 no . . .
C97 C96 H96B 111.038 no . . .
H96A C96 H96B 109.019 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 N3 C6 11.19(19) no . . . .
N1 Zn1 N3 C13 -168.36(19) no . . . .
N3 Zn1 N1 C5 -15.55(19) no . . . .
N3 Zn1 N1 C30 176.38(19) no . . . .
N1 Zn1 N5 C14 95.9(3) no . . . .
N1 Zn1 N5 C21 -93.8(3) no . . . .
N5 Zn1 N1 C5 -95.2(3) no . . . .
N5 Zn1 N1 C30 96.8(3) no . . . .
N1 Zn1 N7 C22 177.3(2) no . . . .
N1 Zn1 N7 C29 -24.31(18) no . . . .
N7 Zn1 N1 C5 -170.72(19) no . . . .
N7 Zn1 N1 C30 21.20(19) no . . . .
N1 Zn1 N9 C81 15.47(18) no . . . .
N1 Zn1 N9 C85 -179.58(16) no . . . .
N9 Zn1 N1 C5 95.56(19) no . . . .
N9 Zn1 N1 C30 -72.52(19) no . . . .
N3 Zn1 N5 C14 16.41(19) no . . . .
N3 Zn1 N5 C21 -173.31(19) no . . . .
N5 Zn1 N3 C6 167.36(19) no . . . .
N5 Zn1 N3 C13 -12.19(19) no . . . .
N3 Zn1 N7 C22 99.5(3) no . . . .
N3 Zn1 N7 C29 -102.2(3) no . . . .
N7 Zn1 N3 C6 88.9(3) no . . . .
N7 Zn1 N3 C13 -90.7(3) no . . . .
N3 Zn1 N9 C81 107.85(17) no . . . .
N3 Zn1 N9 C85 -87.21(18) no . . . .
N9 Zn1 N3 C6 -91.61(19) no . . . .
N9 Zn1 N3 C13 88.84(19) no . . . .
N5 Zn1 N7 C22 20.76(19) no . . . .
N5 Zn1 N7 C29 179.15(19) no . . . .
N7 Zn1 N5 C14 171.52(19) no . . . .
N7 Zn1 N5 C21 -18.21(19) no . . . .
N5 Zn1 N9 C81 -160.07(16) no . . . .
N5 Zn1 N9 C85 4.88(19) no . . . .
N9 Zn1 N5 C14 -94.70(19) no . . . .
N9 Zn1 N5 C21 75.58(19) no . . . .
N7 Zn1 N9 C81 -72.37(17) no . . . .
N7 Zn1 N9 C85 92.57(18) no . . . .
N9 Zn1 N7 C22 -80.06(19) no . . . .
N9 Zn1 N7 C29 78.32(19) no . . . .
C1 O1 C33 C34 85.3(4) no . . . .
C1 O1 C33 C38 -99.3(3) no . . . .
C33 O1 C1 C2 -170.0(3) no . . . .
C33 O1 C1 C32 11.0(4) no . . . .
C2 O2 C39 C40 -102.5(3) no . . . .
C2 O2 C39 C44 79.7(4) no . . . .
C39 O2 C2 C1 -142.9(3) no . . . .
C39 O2 C2 C3 39.0(4) no . . . .
C9 O3 C45 C46 84.2(4) no . . . .
C9 O3 C45 C50 -99.4(4) no . . . .
C45 O3 C9 C8 -9.7(5) no . . . .
C45 O3 C9 C10 170.5(3) no . . . .
C10 O4 C51 C52 -64.8(4) no . . . .
C10 O4 C51 C56 123.0(3) no . . . .
C51 O4 C10 C9 159.4(3) no . . . .
C51 O4 C10 C11 -22.1(5) no . . . .
C17 O5 C57 C58 100.2(4) no . . . .
C17 O5 C57 C62 -85.5(4) no . . . .
C57 O5 C17 C16 -14.4(5) no . . . .
C57 O5 C17 C18 166.0(3) no . . . .
C18 O6 C63 C64 -92.6(4) no . . . .
C18 O6 C63 C68 90.3(4) no . . . .
C63 O6 C18 C17 170.0(3) no . . . .
C63 O6 C18 C19 -9.3(5) no . . . .
C25 O7 C69 C70 92.8(4) no . . . .
C25 O7 C69 C74 -90.5(4) no . . . .
C69 O7 C25 C24 -1.0(5) no . . . .
C69 O7 C25 C26 -180.0(3) no . . . .
C26 O8 C75 C76 -106.9(3) no . . . .
C26 O8 C75 C80 79.0(4) no . . . .
C75 O8 C26 C25 -171.2(3) no . . . .
C75 O8 C26 C27 9.6(5) no . . . .
C86 O9 C89 C88 39.2(5) no . . . .
C89 O9 C86 C87 -38.0(6) no . . . .
C90 O10 C93 C92 9.5(12) no . . . .
C93 O10 C90 C91 -10.0(12) no . . . .
C94a O11a C97a C96a 21(3) no . . . .
C97a O11a C94a C95a -6(3) no . . . .
C94 O11 C97 C96 -9(3) no . . . .
C97 O11 C94 C95 -5(3) no . . . .
Zn1 N1 C5 N2 14.0(4) no . . . .
Zn1 N1 C5 C4 -168.22(15) no . . . .
Zn1 N1 C30 N8 -12.1(4) no . . . .
Zn1 N1 C30 C31 169.12(15) no . . . .
C5 N1 C30 N8 178.1(3) no . . . .
C5 N1 C30 C31 -0.7(3) no . . . .
C30 N1 C5 N2 -176.3(3) no . . . .
C30 N1 C5 C4 1.5(3) no . . . .
C5 N2 C6 N3 -4.3(5) no . . . .
C5 N2 C6 C7 173.5(3) no . . . .
C6 N2 C5 N1 -1.1(5) no . . . .
C6 N2 C5 C4 -178.6(3) no . . . .
Zn1 N3 C6 N2 -4.0(4) no . . . .
Zn1 N3 C6 C7 177.99(15) no . . . .
Zn1 N3 C13 N4 3.3(4) no . . . .
Zn1 N3 C13 C12 -178.94(15) no . . . .
C6 N3 C13 N4 -176.3(3) no . . . .
C6 N3 C13 C12 1.4(3) no . . . .
C13 N3 C6 N2 175.6(3) no . . . .
C13 N3 C6 C7 -2.4(3) no . . . .
C13 N4 C14 N5 -1.8(5) no . . . .
C13 N4 C14 C15 174.8(3) no . . . .
C14 N4 C13 N3 7.2(5) no . . . .
C14 N4 C13 C12 -170.3(3) no . . . .
Zn1 N5 C14 N4 -13.2(4) no . . . .
Zn1 N5 C14 C15 169.83(14) no . . . .
Zn1 N5 C21 N6 10.4(5) no . . . .
Zn1 N5 C21 C20 -170.59(15) no . . . .
C14 N5 C21 N6 -178.1(3) no . . . .
C14 N5 C21 C20 1.0(3) no . . . .
C21 N5 C14 N4 175.2(3) no . . . .
C21 N5 C14 C15 -1.8(3) no . . . .
C21 N6 C22 N7 0.1(5) no . . . .
C21 N6 C22 C23 -178.5(3) no . . . .
C22 N6 C21 N5 3.4(5) no . . . .
C22 N6 C21 C20 -175.5(3) no . . . .
Zn1 N7 C22 N6 -16.4(5) no . . . .
Zn1 N7 C22 C23 162.30(16) no . . . .
Zn1 N7 C29 N8 19.3(4) no . . . .
Zn1 N7 C29 C28 -161.48(15) no . . . .
C22 N7 C29 N8 -179.5(3) no . . . .
C22 N7 C29 C28 -0.2(3) no . . . .
C29 N7 C22 N6 -177.5(3) no . . . .
C29 N7 C22 C23 1.2(3) no . . . .
C29 N8 C30 N1 -3.7(5) no . . . .
C29 N8 C30 C31 174.8(3) no . . . .
C30 N8 C29 N7 -0.4(5) no . . . .
C30 N8 C29 C28 -179.5(3) no . . . .
Zn1 N9 C81 C82 167.1(3) no . . . .
Zn1 N9 C85 C84 -168.60(18) no . . . .
C81 N9 C85 C84 -3.3(5) no . . . .
C85 N9 C81 C82 1.4(5) no . . . .
O1 C1 C2 O2 5.6(4) no . . . .
O1 C1 C2 C3 -176.4(3) no . . . .
O1 C1 C32 C31 178.0(3) no . . . .
C2 C1 C32 C31 -0.9(4) no . . . .
C32 C1 C2 O2 -175.5(3) no . . . .
C32 C1 C2 C3 2.6(5) no . . . .
O2 C2 C3 C4 176.2(3) no . . . .
C1 C2 C3 C4 -1.8(4) no . . . .
C2 C3 C4 C5 -179.5(3) no . . . .
C2 C3 C4 C31 -0.6(4) no . . . .
C3 C4 C5 N1 177.3(3) no . . . .
C3 C4 C5 N2 -4.8(5) no . . . .
C3 C4 C31 C30 -177.9(3) no . . . .
C3 C4 C31 C32 2.3(5) no . . . .
C5 C4 C31 C30 1.3(3) no . . . .
C5 C4 C31 C32 -178.6(3) no . . . .
C31 C4 C5 N1 -1.7(3) no . . . .
C31 C4 C5 N2 176.2(3) no . . . .
N2 C6 C7 C8 2.7(5) no . . . .
N2 C6 C7 C12 -175.6(3) no . . . .
N3 C6 C7 C8 -179.3(3) no . . . .
N3 C6 C7 C12 2.4(3) no . . . .
C6 C7 C8 C9 -176.8(3) no . . . .
C6 C7 C12 C11 175.7(3) no . . . .
C6 C7 C12 C13 -1.5(3) no . . . .
C8 C7 C12 C11 -2.8(5) no . . . .
C8 C7 C12 C13 180.0(3) no . . . .
C12 C7 C8 C9 1.2(5) no . . . .
C7 C8 C9 O3 -178.6(3) no . . . .
C7 C8 C9 C10 1.1(5) no . . . .
O3 C9 C10 O4 -3.8(4) no . . . .
O3 C9 C10 C11 177.6(3) no . . . .
C8 C9 C10 O4 176.5(3) no . . . .
C8 C9 C10 C11 -2.1(5) no . . . .
O4 C10 C11 C12 -177.8(3) no . . . .
C9 C10 C11 C12 0.6(5) no . . . .
C10 C11 C12 C7 1.7(5) no . . . .
C10 C11 C12 C13 178.2(3) no . . . .
C7 C12 C13 N3 0.1(4) no . . . .
C7 C12 C13 N4 178.0(3) no . . . .
C11 C12 C13 N3 -176.8(3) no . . . .
C11 C12 C13 N4 1.1(5) no . . . .
N4 C14 C15 C16 4.4(5) no . . . .
N4 C14 C15 C20 -175.2(3) no . . . .
N5 C14 C15 C16 -178.4(3) no . . . .
N5 C14 C15 C20 2.0(3) no . . . .
C14 C15 C16 C17 -178.4(3) no . . . .
C14 C15 C20 C19 177.6(3) no . . . .
C14 C15 C20 C21 -1.3(3) no . . . .
C16 C15 C20 C19 -2.0(5) no . . . .
C16 C15 C20 C21 179.0(3) no . . . .
C20 C15 C16 C17 1.1(5) no . . . .
C15 C16 C17 O5 -177.9(3) no . . . .
C15 C16 C17 C18 1.7(5) no . . . .
O5 C17 C18 O6 -3.5(4) no . . . .
O5 C17 C18 C19 175.8(3) no . . . .
C16 C17 C18 O6 176.8(3) no . . . .
C16 C17 C18 C19 -3.8(5) no . . . .
O6 C18 C19 C20 -177.9(3) no . . . .
C17 C18 C19 C20 2.9(5) no . . . .
C18 C19 C20 C15 -0.0(5) no . . . .
C18 C19 C20 C21 178.7(3) no . . . .
C15 C20 C21 N5 0.3(3) no . . . .
C15 C20 C21 N6 179.4(3) no . . . .
C19 C20 C21 N5 -178.5(3) no . . . .
C19 C20 C21 N6 0.6(5) no . . . .
N6 C22 C23 C24 -0.5(6) no . . . .
N6 C22 C23 C28 177.1(3) no . . . .
N7 C22 C23 C24 -179.3(3) no . . . .
N7 C22 C23 C28 -1.7(4) no . . . .
C22 C23 C24 C25 175.0(3) no . . . .
C22 C23 C28 C27 -176.0(3) no . . . .
C22 C23 C28 C29 1.5(3) no . . . .
C24 C23 C28 C27 1.9(5) no . . . .
C24 C23 C28 C29 179.4(3) no . . . .
C28 C23 C24 C25 -2.3(5) no . . . .
C23 C24 C25 O7 -178.4(3) no . . . .
C23 C24 C25 C26 0.5(5) no . . . .
O7 C25 C26 O8 1.6(4) no . . . .
O7 C25 C26 C27 -179.1(3) no . . . .
C24 C25 C26 O8 -177.4(3) no . . . .
C24 C25 C26 C27 1.9(5) no . . . .
O8 C26 C27 C28 176.9(3) no . . . .
C25 C26 C27 C28 -2.3(5) no . . . .
C26 C27 C28 C23 0.5(5) no . . . .
C26 C27 C28 C29 -176.4(3) no . . . .
C23 C28 C29 N7 -0.9(4) no . . . .
C23 C28 C29 N8 178.4(3) no . . . .
C27 C28 C29 N7 176.3(3) no . . . .
C27 C28 C29 N8 -4.4(5) no . . . .
N1 C30 C31 C4 -0.4(3) no . . . .
N1 C30 C31 C32 179.4(3) no . . . .
N8 C30 C31 C4 -179.2(3) no . . . .
N8 C30 C31 C32 0.6(5) no . . . .
C4 C31 C32 C1 -1.4(4) no . . . .
C30 C31 C32 C1 178.7(3) no . . . .
O1 C33 C34 Cl1 -3.4(5) no . . . .
O1 C33 C34 C35 176.6(3) no . . . .
O1 C33 C38 Cl2 3.9(5) no . . . .
O1 C33 C38 C37 -176.4(3) no . . . .
C34 C33 C38 Cl2 179.3(3) no . . . .
C34 C33 C38 C37 -1.0(5) no . . . .
C38 C33 C34 Cl1 -178.9(3) no . . . .
C38 C33 C34 C35 1.1(5) no . . . .
Cl1 C34 C35 C36 179.0(3) no . . . .
C33 C34 C35 C36 -1.0(6) no . . . .
C34 C35 C36 C37 0.7(6) no . . . .
C35 C36 C37 C38 -0.6(6) no . . . .
C36 C37 C38 Cl2 -179.6(3) no . . . .
C36 C37 C38 C33 0.7(6) no . . . .
O2 C39 C40 Cl3 6.2(5) no . . . .
O2 C39 C40 C41 -175.6(3) no . . . .
O2 C39 C44 Cl4 -6.1(5) no . . . .
O2 C39 C44 C43 174.3(3) no . . . .
C40 C39 C44 Cl4 176.0(3) no . . . .
C40 C39 C44 C43 -3.5(6) no . . . .
C44 C39 C40 Cl3 -175.9(3) no . . . .
C44 C39 C40 C41 2.2(5) no . . . .
Cl3 C40 C41 C42 177.9(3) no . . . .
C39 C40 C41 C42 -0.2(7) no . . . .
C40 C41 C42 C43 -0.5(8) no . . . .
C41 C42 C43 C44 -0.7(9) no . . . .
C42 C43 C44 Cl4 -176.7(4) no . . . .
C42 C43 C44 C39 2.8(7) no . . . .
O3 C45 C46 Cl5 0.5(5) no . . . .
O3 C45 C46 C47 178.9(3) no . . . .
O3 C45 C50 Cl6 0.4(5) no . . . .
O3 C45 C50 C49 -178.6(3) no . . . .
C46 C45 C50 Cl6 176.9(3) no . . . .
C46 C45 C50 C49 -2.1(5) no . . . .
C50 C45 C46 Cl5 -175.9(3) no . . . .
C50 C45 C46 C47 2.4(6) no . . . .
Cl5 C46 C47 C48 177.8(4) no . . . .
C45 C46 C47 C48 -0.5(7) no . . . .
C46 C47 C48 C49 -1.8(8) no . . . .
C47 C48 C49 C50 2.1(8) no . . . .
C48 C49 C50 Cl6 -179.1(4) no . . . .
C48 C49 C50 C45 -0.2(7) no . . . .
O4 C51 C52 Cl7 3.1(5) no . . . .
O4 C51 C52 C53 -175.5(3) no . . . .
O4 C51 C56 Cl8 -4.5(5) no . . . .
O4 C51 C56 C55 175.2(3) no . . . .
C52 C51 C56 Cl8 -176.9(3) no . . . .
C52 C51 C56 C55 2.8(6) no . . . .
C56 C51 C52 Cl7 175.3(4) no . . . .
C56 C51 C52 C53 -3.4(6) no . . . .
Cl7 C52 C53 C54 -176.9(3) no . . . .
C51 C52 C53 C54 1.8(7) no . . . .
C52 C53 C54 C55 0.5(9) no . . . .
C53 C54 C55 C56 -1.2(10) no . . . .
C54 C55 C56 Cl8 179.1(5) no . . . .
C54 C55 C56 C51 -0.5(9) no . . . .
O5 C57 C58 Cl9 -4.7(5) no . . . .
O5 C57 C58 C59 175.9(3) no . . . .
O5 C57 C62 Cl10 4.7(5) no . . . .
O5 C57 C62 C61 -176.0(3) no . . . .
C58 C57 C62 Cl10 179.1(3) no . . . .
C58 C57 C62 C61 -1.6(5) no . . . .
C62 C57 C58 Cl9 -179.1(3) no . . . .
C62 C57 C58 C59 1.6(5) no . . . .
Cl9 C58 C59 C60 179.3(3) no . . . .
C57 C58 C59 C60 -1.4(6) no . . . .
C58 C59 C60 C61 1.2(8) no . . . .
C59 C60 C61 C62 -1.2(8) no . . . .
C60 C61 C62 Cl10 -179.3(4) no . . . .
C60 C61 C62 C57 1.4(7) no . . . .
O6 C63 C64 Cl11 1.7(6) no . . . .
O6 C63 C64 C65 -178.7(4) no . . . .
O6 C63 C68 Cl12 -4.6(6) no . . . .
O6 C63 C68 C67 177.7(3) no . . . .
C64 C63 C68 Cl12 178.3(4) no . . . .
C64 C63 C68 C67 0.6(6) no . . . .
C68 C63 C64 Cl11 178.8(4) no . . . .
C68 C63 C64 C65 -1.6(7) no . . . .
Cl11 C64 C65 C66 -178.7(4) no . . . .
C63 C64 C65 C66 1.7(8) no . . . .
C64 C65 C66 C67 -0.9(9) no . . . .
C65 C66 C67 C68 -0.1(8) no . . . .
C66 C67 C68 Cl12 -177.4(4) no . . . .
C66 C67 C68 C63 0.3(7) no . . . .
O7 C69 C70 Cl13 -2.8(5) no . . . .
O7 C69 C70 C71 176.3(3) no . . . .
O7 C69 C74 Cl14 3.1(5) no . . . .
O7 C69 C74 C73 -177.1(3) no . . . .
C70 C69 C74 Cl14 179.8(3) no . . . .
C70 C69 C74 C73 -0.4(5) no . . . .
C74 C69 C70 Cl13 -179.6(3) no . . . .
C74 C69 C70 C71 -0.5(5) no . . . .
Cl13 C70 C71 C72 -179.7(3) no . . . .
C69 C70 C71 C72 1.2(6) no . . . .
C70 C71 C72 C73 -1.0(7) no . . . .
C71 C72 C73 C74 0.2(7) no . . . .
C72 C73 C74 Cl14 -179.7(4) no . . . .
C72 C73 C74 C69 0.5(6) no . . . .
O8 C75 C76 Cl15 3.7(5) no . . . .
O8 C75 C76 C77 -175.3(3) no . . . .
O8 C75 C80 Cl16 -3.0(5) no . . . .
O8 C75 C80 C79 176.1(3) no . . . .
C76 C75 C80 Cl16 -177.1(3) no . . . .
C76 C75 C80 C79 2.0(5) no . . . .
C80 C75 C76 Cl15 178.0(3) no . . . .
C80 C75 C76 C77 -1.1(5) no . . . .
Cl15 C76 C77 C78 -179.5(3) no . . . .
C75 C76 C77 C78 -0.5(6) no . . . .
C76 C77 C78 C79 1.1(7) no . . . .
C77 C78 C79 C80 -0.2(7) no . . . .
C78 C79 C80 Cl16 177.7(4) no . . . .
C78 C79 C80 C75 -1.4(6) no . . . .
N9 C81 C82 C83 1.3(7) no . . . .
C81 C82 C83 C84 -2.2(7) no . . . .
C82 C83 C84 C85 0.5(6) no . . . .
C83 C84 C85 N9 2.4(5) no . . . .
O9 C86 C87 C88 20.9(6) no . . . .
C86 C87 C88 C89 2.2(6) no . . . .
C87 C88 C89 O9 -25.1(6) no . . . .
O10 C90 C91 C92 6.6(11) no . . . .
C90 C91 C92 C93 -1.1(10) no . . . .
C91 C92 C93 O10 -5.0(12) no . . . .
O11 C94 C95 C96 18(3) no . . . .
O11a C94a C95a C96a -12(3) no . . . .
C94 C95 C96 C97 -23(3) no . . . .
C94a C95a C96a C97a 23(3) no . . . .
C95a C96a C97a O11a -27(3) no . . . .
O11 C97 C96 C95 20(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
Zn1 N2 3.434(3) no . .
Zn1 N4 3.416(3) no . .
Zn1 N6 3.427(3) no . .
Zn1 N8 3.402(3) no . .
Cl1 O1 2.926(3) no . .
Cl1 C1 3.348(4) no . .
Cl2 O1 2.970(3) no . .
Cl3 O2 2.984(3) no . .
Cl4 O1 3.530(3) no . .
Cl4 O2 2.950(3) no . .
Cl4 C2 3.242(4) no . .
Cl5 O3 2.932(4) no . .
Cl5 C8 3.519(4) no . .
Cl5 C9 3.382(4) no . .
Cl6 O3 2.918(3) no . .
Cl7 O4 2.974(3) no . .
Cl7 C10 3.095(4) no . .
Cl7 C11 3.382(4) no . .
Cl8 O4 2.914(3) no . .
Cl9 O5 2.957(3) no . .
Cl10 O5 2.884(3) no . .
Cl10 C17 3.297(4) no . .
Cl11 O6 2.918(3) no . .
Cl11 C18 3.466(4) no . .
Cl12 O6 2.958(3) no . .
Cl12 C18 3.450(4) no . .
Cl13 O7 2.938(3) no . .
Cl13 C25 3.484(4) no . .
Cl14 O7 2.943(3) no . .
Cl14 C25 3.453(4) no . .
Cl15 O8 2.941(3) no . .
Cl16 O8 2.956(3) no . .
Cl16 C26 3.303(4) no . .
O1 O2 2.618(3) no . .
O3 O4 2.525(4) no . .
O5 O6 2.558(4) no . .
O7 O8 2.512(4) no . .
N1 C6 2.922(4) no . .
N1 C29 2.907(4) no . .
N1 C81 3.359(5) no . .
N2 C3 3.139(4) no . .
N2 C8 3.150(4) no . .
N2 C12 3.578(4) no . .
N2 C13 3.532(4) no . .
N2 C30 3.526(4) no . .
N2 C31 3.570(4) no . .
N3 C5 2.910(4) no . .
N3 C14 2.908(4) no . .
N4 C6 3.526(4) no . .
N4 C7 3.564(4) no . .
N4 C11 3.103(4) no . .
N4 C16 3.108(4) no . .
N4 C20 3.553(4) no . .
N4 C21 3.528(4) no . .
N5 C13 2.912(4) no . .
N5 C22 2.902(4) no . .
N5 C85 3.323(5) no . .
N6 C14 3.531(4) no . .
N6 C15 3.569(4) no . .
N6 C19 3.135(4) no . .
N6 C24 3.155(4) no . .
N6 C28 3.574(4) no . .
N6 C29 3.527(4) no . .
N7 C21 2.901(4) no . .
N7 C30 2.900(4) no . .
N7 C81 3.572(5) no . .
N8 C4 3.557(4) no . .
N8 C5 3.520(4) no . .
N8 C22 3.519(4) no . .
N8 C23 3.554(4) no . .
N8 C27 3.121(4) no . .
N8 C32 3.109(4) no . .
N9 C83 2.785(5) no . .
C1 C4 2.768(5) no . .
C1 C34 3.167(5) no . .
C1 C38 3.284(5) no . .
C1 C39 3.540(5) no . .
C2 C31 2.750(4) no . .
C2 C40 3.318(5) no . .
C2 C44 3.115(5) no . .
C3 C32 2.858(4) no . .
C3 C39 2.833(5) no . .
C3 C40 3.405(5) no . .
C3 C44 3.579(5) no . .
C7 C10 2.749(5) no . .
C8 C11 2.862(5) no . .
C8 C45 2.821(5) no . .
C8 C46 3.290(5) no . .
C9 C12 2.747(4) no . .
C9 C46 3.175(6) no . .
C9 C50 3.268(5) no . .
C9 C51 3.580(5) no . .
C10 C45 3.584(5) no . .
C10 C52 3.058(6) no . .
C10 C56 3.449(6) no . .
C11 C51 2.880(5) no . .
C11 C52 3.304(6) no . .
C15 C18 2.750(5) no . .
C16 C19 2.860(5) no . .
C16 C57 2.806(5) no . .
C16 C58 3.487(5) no . .
C16 C62 3.453(5) no . .
C17 C20 2.759(5) no . .
C17 C58 3.299(5) no . .
C17 C62 3.164(5) no . .
C17 C63 3.596(5) no . .
C18 C57 3.598(5) no . .
C18 C64 3.199(6) no . .
C18 C68 3.194(5) no . .
C19 C63 2.782(5) no . .
C19 C64 3.492(6) no . .
C19 C68 3.333(5) no . .
C23 C26 2.764(5) no . .
C24 C27 2.864(5) no . .
C24 C69 2.790(4) no . .
C24 C70 3.436(5) no . .
C24 C74 3.414(5) no . .
C25 C28 2.753(4) no . .
C25 C70 3.217(5) no . .
C25 C74 3.200(5) no . .
C26 C69 3.597(5) no . .
C26 C76 3.350(5) no . .
C26 C80 3.163(5) no . .
C27 C75 2.845(5) no . .
C27 C80 3.386(5) no . .
C30 C81 3.588(5) no . .
C32 C33 2.804(5) no . .
C32 C34 3.423(5) no . .
C32 C38 3.480(5) no . .
C33 C36 2.771(6) no . .
C34 C37 2.769(6) no . .
C35 C38 2.757(6) no . .
C39 C42 2.769(7) no . .
C40 C43 2.774(7) no . .
C41 C44 2.751(7) no . .
C45 C48 2.747(8) no . .
C46 C49 2.758(7) no . .
C47 C50 2.757(7) no . .
C51 C54 2.756(7) no . .
C52 C55 2.785(8) no . .
C53 C56 2.770(7) no . .
C57 C60 2.781(7) no . .
C58 C61 2.746(7) no . .
C59 C62 2.746(7) no . .
C63 C66 2.755(6) no . .
C64 C67 2.777(7) no . .
C65 C68 2.763(8) no . .
C69 C72 2.750(6) no . .
C70 C73 2.764(6) no . .
C71 C74 2.755(6) no . .
C75 C78 2.761(6) no . .
C76 C79 2.766(5) no . .
C77 C80 2.766(6) no . .
C81 C84 2.705(5) no . .
C82 C85 2.708(6) no . .
Cl1 C88 3.452(6) no . 1_556
Cl1 C94 3.59(2) no . 2_656
Cl2 C73 3.530(5) no . 2_655
Cl4 Cl12 3.5449(17) no . 2_655
Cl4 C67 3.530(5) no . 2_655
Cl4 C73 3.518(5) no . 2_655
Cl5 C20 3.534(4) no . 2_755
Cl6 Cl16 3.5999(19) no . 2_655
Cl6 C79 3.551(5) no . 2_655
Cl6 C80 3.577(4) no . 2_655
Cl7 N6 3.333(3) no . 2_755
Cl7 C22 3.403(4) no . 2_755
Cl7 C23 3.403(4) no . 2_755
Cl7 C24 3.444(4) no . 2_755
Cl7 C84 3.574(4) no . 2_755
Cl8 C95a 3.46(3) no . 2_655
Cl9 C47 3.593(6) no . 2_745
Cl10 O10 3.183(6) no . 2_655
Cl10 C82 3.518(5) no . 1_554
Cl10 C97a 3.58(3) no . 2_655
Cl11 N2 3.439(3) no . 2_745
Cl12 Cl4 3.5449(17) no . 2_645
Cl12 C55 3.511(6) no . 2_744
Cl14 C4 3.427(3) no . 2_645
Cl16 Cl6 3.5999(19) no . 2_645
Cl16 C7 3.451(4) no . 2_645
Cl16 C8 3.303(4) no . 2_645
O2 C77 3.534(5) no . 2_656
O3 C84 3.443(5) no . 2_755
O4 C83 3.500(5) no . 2_755
O4 C84 3.278(4) no . 2_755
O8 C89 3.573(6) no . 2_645
O9 C41 3.376(6) no . 2_645
O9 C42 3.521(7) no . 2_645
O9 C48 3.234(8) no . 2_645
O10 Cl10 3.183(6) no . 2_645
O10 C82 3.477(7) no . 2_646
O10 C97a 3.55(3) no . .
O11a C81 3.53(3) no . 2_646
N2 Cl11 3.439(3) no . 2_755
N3 C86 3.504(7) no . .
N3 C87 3.515(6) no . .
N4 C87 3.573(6) no . .
N6 Cl7 3.333(3) no . 2_745
N6 C43 3.178(6) no . 2_645
N8 C49 3.494(6) no . 2_645
C3 C94a 3.52(3) no . 2_656
C4 Cl14 3.427(3) no . 2_655
C4 C94a 3.59(3) no . 2_656
C7 Cl16 3.451(4) no . 2_655
C8 Cl16 3.303(4) no . 2_655
C13 C87 3.412(6) no . .
C20 Cl5 3.534(4) no . 2_745
C22 Cl7 3.403(4) no . 2_745
C22 C43 3.587(6) no . 2_645
C23 Cl7 3.403(4) no . 2_745
C24 Cl7 3.444(4) no . 2_745
C36 C58 3.450(6) no . 1_456
C38 C60 3.559(7) no . 1_456
C41 O9 3.376(6) no . 2_655
C42 O9 3.521(7) no . 2_655
C43 N6 3.178(6) no . 2_655
C43 C22 3.587(6) no . 2_655
C46 C72 3.454(6) no . 1_565
C47 Cl9 3.593(6) no . 2_755
C47 C73 3.489(7) no . 1_565
C48 O9 3.234(8) no . 2_655
C48 C73 3.503(8) no . 1_565
C48 C74 3.472(7) no . 1_565
C49 N8 3.494(6) no . 2_655
C51 C83 3.378(6) no . 2_755
C51 C84 3.559(5) no . 2_755
C52 C83 3.561(6) no . 2_755
C55 Cl12 3.511(6) no . 2_754
C58 C36 3.450(6) no . 1_654
C60 C38 3.559(7) no . 1_654
C64 C95 3.31(3) no . 1_654
C64 C95a 3.54(4) no . 1_654
C65 C95 3.54(3) no . 1_654
C66 C81 3.562(7) no . 2_745
C67 Cl4 3.530(5) no . 2_645
C72 C46 3.454(6) no . 1_545
C73 Cl2 3.530(5) no . 2_645
C73 Cl4 3.518(5) no . 2_645
C73 C47 3.489(7) no . 1_545
C73 C48 3.503(8) no . 1_545
C74 C48 3.472(7) no . 1_545
C77 O2 3.534(5) no . 2_646
C79 Cl6 3.551(5) no . 2_645
C80 Cl6 3.577(4) no . 2_645
C81 O11a 3.53(3) no . 2_656
C81 C66 3.562(7) no . 2_755
C82 Cl10 3.518(5) no . 1_556
C82 O10 3.477(7) no . 2_656
C82 C97a 3.42(3) no . 2_656
C83 O4 3.500(5) no . 2_745
C83 C51 3.378(6) no . 2_745
C83 C52 3.561(6) no . 2_745
C84 Cl7 3.574(4) no . 2_745
C84 O3 3.443(5) no . 2_745
C84 O4 3.278(4) no . 2_745
C84 C51 3.559(5) no . 2_745
C86 N3 3.504(7) no . .
C87 N3 3.515(6) no . .
C87 N4 3.573(6) no . .
C87 C13 3.412(6) no . .
C88 Cl1 3.452(6) no . 1_554
C89 O8 3.573(6) no . 2_655
C94 Cl1 3.59(2) no . 2_646
C94a C3 3.52(3) no . 2_646
C94a C4 3.59(3) no . 2_646
C95 C64 3.31(3) no . 1_456
C95 C65 3.54(3) no . 1_456
C95a Cl8 3.46(3) no . 2_645
C95a C64 3.54(4) no . 1_456
C97a Cl10 3.58(3) no . 2_645
C97a O10 3.55(3) no . .
C97a C82 3.42(3) no . 2_646
Zn1 H81 3.0441 no . .
Zn1 H85 3.0851 no . .
Cl1 H35 2.8182 no . .
Cl2 H37 2.7857 no . .
Cl3 H3 3.0519 no . .
Cl3 H41 2.8280 no . .
Cl4 H43 2.7888 no . .
Cl5 H8 3.2665 no . .
Cl5 H47 2.8694 no . .
Cl6 H49 2.7884 no . .
Cl7 H11 3.4094 no . .
Cl7 H53 2.8547 no . .
Cl8 H55 2.7984 no . .
Cl9 H16 3.5883 no . .
Cl9 H59 2.8050 no . .
Cl10 H61 2.8759 no . .
Cl11 H65 2.8454 no . .
Cl12 H19 3.3721 no . .
Cl12 H67 2.8216 no . .
Cl13 H71 2.8124 no . .
Cl14 H73 2.8124 no . .
Cl15 H77 2.8040 no . .
Cl16 H27 3.5129 no . .
Cl16 H79 2.8170 no . .
O1 H32 2.6733 no . .
O2 H3 2.6279 no . .
O3 H8 2.6961 no . .
O4 H11 2.6836 no . .
O5 H16 2.6810 no . .
O6 H19 2.6800 no . .
O7 H24 2.6861 no . .
O8 H27 2.6904 no . .
O9 H87A 3.1194 no . .
O9 H87B 2.8536 no . .
O9 H88A 3.0819 no . .
O9 H88B 2.7661 no . .
O10 H91A 2.9464 no . .
O10 H91B 3.0275 no . .
O10 H92A 2.9807 no . .
O10 H92B 2.9219 no . .
O11a H95C 3.0992 no . .
O11a H95D 2.9492 no . .
O11a H96C 3.1744 no . .
O11a H96D 2.8429 no . .
O11 H96A 3.1316 no . .
O11 H96B 2.8858 no . .
O11 H95A 3.1219 no . .
O11 H95B 2.8948 no . .
N1 H81 2.7779 no . .
N2 H3 2.9933 no . .
N2 H8 3.0027 no . .
N4 H11 2.9465 no . .
N4 H16 2.9559 no . .
N5 H85 2.7803 no . .
N6 H19 2.9814 no . .
N6 H24 3.0101 no . .
N7 H81 3.5278 no . .
N8 H27 2.9702 no . .
N8 H32 2.9539 no . .
N8 H81 3.1259 no . .
N9 H82 3.2370 no . .
N9 H84 3.2428 no . .
C1 H3 3.3080 no . .
C2 H32 3.2979 no . .
C4 H32 3.3037 no . .
C5 H3 2.8985 no . .
C5 H81 3.4549 no . .
C6 H8 2.8856 no . .
C7 H11 3.2977 no . .
C9 H11 3.2960 no . .
C10 H8 3.3026 no . .
C12 H8 3.2969 no . .
C13 H11 2.8740 no . .
C14 H16 2.8805 no . .
C14 H85 3.2048 no . .
C15 H19 3.2887 no . .
C17 H19 3.3076 no . .
C18 H16 3.3066 no . .
C20 H16 3.3033 no . .
C21 H19 2.8863 no . .
C21 H85 3.1188 no . .
C22 H24 2.9059 no . .
C23 H27 3.3066 no . .
C25 H27 3.3026 no . .
C26 H24 3.3046 no . .
C28 H24 3.2954 no . .
C29 H27 2.8889 no . .
C29 H81 3.4132 no . .
C30 H32 2.8745 no . .
C30 H81 2.8314 no . .
C31 H3 3.3023 no . .
C31 H81 3.5712 no . .
C33 H32 2.5391 no . .
C33 H35 3.2664 no . .
C33 H37 3.2703 no . .
C34 H32 3.0538 no . .
C34 H36 3.2414 no . .
C35 H37 3.2675 no . .
C37 H35 3.2662 no . .
C38 H32 3.0108 no . .
C38 H36 3.2470 no . .
C39 H3 2.6211 no . .
C39 H41 3.2780 no . .
C39 H43 3.2697 no . .
C40 H3 2.8418 no . .
C40 H42 3.2476 no . .
C41 H43 3.2490 no . .
C43 H41 3.2470 no . .
C44 H3 3.4223 no . .
C44 H42 3.2191 no . .
C45 H8 2.5755 no . .
C45 H47 3.2727 no . .
C45 H49 3.2534 no . .
C46 H8 2.7994 no . .
C46 H48 3.2215 no . .
C47 H49 3.2507 no . .
C49 H47 3.2547 no . .
C50 H8 3.2982 no . .
C50 H48 3.2215 no . .
C51 H11 2.6556 no . .
C51 H53 3.2837 no . .
C51 H55 3.2662 no . .
C52 H11 2.9889 no . .
C52 H54 3.2681 no . .
C53 H55 3.2739 no . .
C55 H53 3.2709 no . .
C56 H11 3.4045 no . .
C56 H54 3.2079 no . .
C57 H16 2.5561 no . .
C57 H59 3.2700 no . .
C57 H61 3.2771 no . .
C58 H16 3.0083 no . .
C58 H60 3.2314 no . .
C59 H61 3.2163 no . .
C61 H59 3.2159 no . .
C62 H16 3.1178 no . .
C62 H60 3.2471 no . .
C63 H19 2.5212 no . .
C63 H65 3.2599 no . .
C63 H67 3.2644 no . .
C64 H19 3.1314 no . .
C64 H66 3.2387 no . .
C65 H67 3.2411 no . .
C66 H72 3.5574 no . .
C67 H65 3.2407 no . .
C68 H19 2.8522 no . .
C68 H66 3.2483 no . .
C69 H24 2.5295 no . .
C69 H71 3.2562 no . .
C69 H73 3.2609 no . .
C70 H24 3.0209 no . .
C70 H72 3.2222 no . .
C71 H73 3.2606 no . .
C72 H66 3.5291 no . .
C73 H71 3.2593 no . .
C74 H24 2.9864 no . .
C74 H72 3.2333 no . .
C75 H27 2.5973 no . .
C75 H77 3.2710 no . .
C75 H79 3.2691 no . .
C76 H27 3.2373 no . .
C76 H78 3.2308 no . .
C77 H79 3.2550 no . .
C78 H36 3.5451 no . .
C79 H77 3.2558 no . .
C80 H27 2.9909 no . .
C80 H78 3.2360 no . .
C81 H83 3.2335 no . .
C81 H85 3.1644 no . .
C82 H84 3.2229 no . .
C83 H81 3.2213 no . .
C83 H85 3.2348 no . .
C84 H82 3.2212 no . .
C85 H81 3.1617 no . .
C85 H83 3.2498 no . .
C86 H88A 3.0407 no . .
C86 H88B 3.0103 no . .
C86 H89A 2.6230 no . .
C86 H89B 3.1121 no . .
C87 H89A 2.8659 no . .
C87 H89B 3.1914 no . .
C88 H86A 3.1476 no . .
C88 H86B 2.8679 no . .
C89 H86A 3.1030 no . .
C89 H86B 2.6371 no . .
C89 H87A 3.0379 no . .
C89 H87B 3.0671 no . .
C90 H92A 3.0007 no . .
C90 H92B 3.0157 no . .
C90 H93A 2.8210 no . .
C90 H93B 2.9401 no . .
C91 H93A 2.9589 no . .
C91 H93B 3.0267 no . .
C92 H90A 3.0534 no . .
C92 H90B 2.9626 no . .
C93 H90A 2.9409 no . .
C93 H90B 2.8178 no . .
C93 H91A 2.9837 no . .
C93 H91B 2.9981 no . .
C94 H96A 3.2654 no . .
C94 H96B 2.9639 no . .
C94 H97A 3.1109 no . .
C94 H97B 3.0005 no . .
C94a H96C 3.2722 no . .
C94a H96D 2.9666 no . .
C94a H97C 2.8968 no . .
C94a H97D 3.1490 no . .
C95 H97A 3.2182 no . .
C95 H97B 2.9521 no . .
C95a H97C 2.8853 no . .
C95a H97D 3.2466 no . .
C96a H94C 3.0547 no . .
C96a H94D 3.2140 no . .
C97 H94A 3.0885 no . .
C97 H94B 3.0261 no . .
C97 H95A 3.2331 no . .
C97 H95B 2.9271 no . .
C97a H94C 3.0740 no . .
C97a H94D 3.0017 no . .
C97a H95C 3.2304 no . .
C97a H95D 2.9153 no . .
C96 H94A 3.2400 no . .
C96 H94B 3.0050 no . .
H35 H36 2.3253 no . .
H36 H37 2.3452 no . .
H36 H78 2.9412 no . .
H41 H42 2.3166 no . .
H41 H48 3.3306 no . .
H42 H43 2.3155 no . .
H47 H48 2.2967 no . .
H48 H49 2.3344 no . .
H53 H54 2.3536 no . .
H54 H55 2.2967 no . .
H54 H60 3.4430 no . .
H59 H60 2.2935 no . .
H60 H61 2.3104 no . .
H65 H66 2.2939 no . .
H66 H67 2.3281 no . .
H66 H72 2.8703 no . .
H71 H72 2.3151 no . .
H72 H73 2.3353 no . .
H77 H78 2.3140 no . .
H78 H79 2.3248 no . .
H81 H82 2.2949 no . .
H82 H83 2.3390 no . .
H83 H84 2.3370 no . .
H84 H85 2.3248 no . .
H86A H87A 2.6328 no . .
H86A H87B 2.2433 no . .
H86A H89A 3.5621 no . .
H86B H87A 2.2408 no . .
H86B H87B 2.8238 no . .
H86B H88A 3.3081 no . .
H86B H89A 2.6354 no . .
H86B H89B 3.5773 no . .
H87A H88A 2.2080 no . .
H87A H88B 2.7431 no . .
H87A H89A 3.2583 no . .
H87B H88A 2.7222 no . .
H87B H88B 2.2076 no . .
H88A H89A 2.2159 no . .
H88A H89B 2.5743 no . .
H88B H89A 2.8068 no . .
H88B H89B 2.2139 no . .
H90A H91A 2.1595 no . .
H90A H91B 2.6563 no . .
H90A H92B 3.5203 no . .
H90A H93B 3.4590 no . .
H90B H91A 2.7203 no . .
H90B H91B 2.1573 no . .
H90B H92A 3.3839 no . .
H90B H93A 3.1444 no . .
H91A H92A 2.7502 no . .
H91A H92B 2.2223 no . .
H91A H93B 3.4679 no . .
H91B H92A 2.2222 no . .
H91B H92B 2.7399 no . .
H91B H93A 3.3984 no . .
H92A H93A 2.0924 no . .
H92A H93B 2.6115 no . .
H92B H93A 2.6611 no . .
H92B H93B 2.0944 no . .
H96A H95A 2.6502 no . .
H96A H95B 2.2801 no . .
H96A H97A 2.6676 no . .
H96A H97B 2.2735 no . .
H96B H94B 3.2101 no . .
H96B H95A 2.2824 no . .
H96B H95B 2.8575 no . .
H96B H97A 2.2758 no . .
H96B H97B 2.8482 no . .
H94A H95A 2.6840 no . .
H94A H95B 2.2755 no . .
H94A H97B 3.4552 no . .
H94B H95A 2.2771 no . .
H94B H95B 2.8462 no . .
H94B H97A 3.5167 no . .
H95B H97B 3.1483 no . .
H94C H95C 2.2563 no . .
H94C H95D 2.8162 no . .
H94C H96D 3.2705 no . .
H94D H95C 2.7060 no . .
H94D H95D 2.2564 no . .
H94D H97C 3.2488 no . .
H95C H96C 2.6647 no . .
H95C H96D 2.3021 no . .
H95D H96C 2.2982 no . .
H95D H96D 2.8730 no . .
H95D H97C 3.0637 no . .
H96C H97C 2.3045 no . .
H96C H97D 2.6424 no . .
H96D H97C 2.8804 no . .
H96D H97D 2.3086 no . .
Zn1 H86A 2.9362 no . .
Cl1 H88A 3.1152 no . 1_556
Cl1 H88B 3.1709 no . 1_556
Cl1 H89B 3.1943 no . 1_556
Cl1 H91A 3.4334 no . 2_656
Cl1 H92B 3.3513 no . 2_656
Cl1 H94A 3.1094 no . 2_656
Cl1 H94B 3.5888 no . 2_656
Cl2 H67 2.8788 no . 2_655
Cl2 H72 3.4304 no . 2_655
Cl2 H73 2.7372 no . 2_655
Cl2 H84 3.5120 no . 1_455
Cl3 H35 3.2737 no . 2_656
Cl3 H36 3.1049 no . 2_656
Cl3 H77 2.9033 no . 2_656
Cl3 H78 3.2503 no . 2_656
Cl3 H91B 3.5120 no . 1_565
Cl3 H94C 3.5883 no . 2_656
Cl4 H67 3.1258 no . 2_655
Cl4 H73 3.2684 no . 2_655
Cl5 H85 3.3435 no . 2_755
Cl6 H27 3.2464 no . 2_655
Cl6 H32 3.3136 no . 2_655
Cl6 H79 3.4124 no . 2_655
Cl7 H24 3.3922 no . 2_755
Cl8 H36 3.5028 no . 2_655
Cl8 H37 2.9107 no . 2_655
Cl8 H78 3.2318 no . 2_655
Cl8 H79 3.0351 no . 2_655
Cl8 H96A 3.2763 no . 2_655
Cl8 H95B 3.5581 no . 2_655
Cl8 H97B 3.3849 no . 2_655
Cl8 H95C 2.8384 no . 2_655
Cl8 H95D 3.5225 no . 2_655
Cl8 H96C 3.5346 no . 2_655
Cl8 H96D 3.5418 no . 2_655
Cl9 H35 3.4938 no . 1_654
Cl9 H47 2.6446 no . 2_745
Cl9 H89B 3.3045 no . 1_655
Cl10 H82 2.7817 no . 1_554
Cl10 H83 3.1503 no . 1_554
Cl10 H90A 3.4057 no . 2_655
Cl10 H97A 3.1240 no . 2_655
Cl10 H97C 3.2581 no . 2_655
Cl10 H97D 2.9857 no . 2_655
Cl11 H8 3.3559 no . 2_745
Cl11 H95A 3.0769 no . 1_654
Cl11 H95B 3.3832 no . 1_654
Cl11 H94D 2.9869 no . 1_654
Cl11 H95D 3.1693 no . 1_654
Cl12 H54 3.2343 no . 2_744
Cl12 H55 2.7393 no . 2_744
Cl12 H60 3.4316 no . 2_744
Cl12 H90B 2.9800 no . 2_655
Cl13 H11 3.3522 no . 2_745
Cl13 H16 3.2281 no . 2_745
Cl13 H53 3.4769 no . 2_745
Cl14 H48 3.4489 no . 1_545
Cl14 H86B 3.2993 no . 2_645
Cl15 H54 2.9053 no . 2_745
Cl15 H59 2.9509 no . 2_745
Cl15 H60 3.4395 no . 2_745
Cl15 H91B 3.5609 no . 2_656
Cl15 H92A 3.3644 no . 2_656
Cl16 H8 3.4895 no . 2_645
Cl16 H86B 3.2194 no . 2_645
Cl16 H87A 3.1634 no . 2_645
Cl16 H88A 3.4107 no . 2_645
Cl16 H89A 3.4001 no . 2_645
O2 H77 2.6270 no . 2_656
O2 H94C 3.5421 no . 2_656
O3 H84 2.5364 no . 2_755
O4 H79 3.4713 no . 2_655
O4 H83 3.2405 no . 2_755
O4 H84 2.8063 no . 2_755
O6 H55 3.3362 no . 2_744
O6 H95D 3.0167 no . 1_654
O7 H89A 3.2128 no . 2_645
O8 H89A 2.5987 no . 2_645
O9 H41 2.6638 no . 2_645
O9 H42 2.9496 no . 2_645
O9 H48 2.3017 no . 2_645
O10 H54 3.3822 no . 1_446
O10 H82 2.6988 no . 2_646
O10 H97D 2.8483 no . .
O11a H81 2.8751 no . 2_646
O11a H82 3.1896 no . 2_646
O11a H93B 3.0646 no . .
O11 H88A 3.4392 no . 2_645
N1 H86A 3.0774 no . .
N1 H86B 3.4602 no . .
N2 H65 3.1135 no . 2_755
N2 H86B 3.3912 no . .
N3 H65 3.1395 no . 2_755
N3 H86A 3.2049 no . .
N3 H86B 3.3172 no . .
N3 H87A 3.0535 no . .
N3 H87B 3.5460 no . .
N4 H71 2.8007 no . 2_755
N4 H87A 3.1073 no . .
N4 H87B 3.1448 no . .
N5 H86A 3.3103 no . .
N5 H87B 3.0593 no . .
N6 H42 3.2893 no . 2_645
N6 H43 2.3322 no . 2_645
N7 H42 3.5450 no . 2_645
N7 H86A 3.1649 no . .
N8 H49 2.5582 no . 2_645
N8 H93A 3.4617 no . 2_656
N8 H93B 3.0452 no . 2_656
N9 H65 3.1314 no . 2_755
N9 H66 2.9192 no . 2_755
C1 H94C 3.5287 no . 2_656
C2 H77 3.5426 no . 2_656
C2 H94A 3.4297 no . 2_656
C2 H94C 3.0910 no . 2_656
C3 H94C 3.0622 no . 2_656
C3 H94D 3.0854 no . 2_656
C4 H94B 3.5824 no . 2_656
C4 H94C 3.4155 no . 2_656
C4 H94D 3.0257 no . 2_656
C5 H65 3.4317 no . 2_755
C5 H86B 3.4635 no . .
C5 H94D 3.3090 no . 2_656
C6 H65 2.9856 no . 2_755
C6 H86B 3.2699 no . .
C6 H87A 3.4176 no . .
C7 H87A 3.4589 no . .
C9 H84 3.5147 no . 2_755
C10 H79 3.4337 no . 2_655
C12 H87A 3.0459 no . .
C13 H71 3.3805 no . 2_755
C13 H87A 2.7589 no . .
C13 H87B 3.3290 no . .
C14 H71 3.0773 no . 2_755
C14 H87A 3.5719 no . .
C14 H87B 2.9782 no . .
C15 H71 3.5102 no . 2_755
C19 H43 3.3443 no . 2_645
C20 H43 3.2879 no . 2_645
C21 H42 3.3849 no . 2_645
C21 H43 2.9061 no . 2_645
C22 H42 3.3440 no . 2_645
C22 H43 2.9450 no . 2_645
C23 H43 3.4345 no . 2_645
C23 H53 3.3910 no . 2_745
C24 H43 3.5888 no . 2_645
C24 H53 3.3662 no . 2_745
C25 H53 3.1886 no . 2_745
C26 H53 3.0858 no . 2_745
C27 H53 3.2014 no . 2_745
C27 H92A 3.4422 no . 2_656
C27 H93A 3.2382 no . 2_656
C28 H53 3.3243 no . 2_745
C28 H93A 3.5125 no . 2_656
C29 H49 3.0234 no . 2_645
C30 H49 2.9349 no . 2_645
C30 H93B 3.4155 no . 2_656
C31 H49 3.3689 no . 2_645
C31 H94B 3.4124 no . 2_656
C32 H92B 3.4628 no . 2_656
C32 H94B 3.5736 no . 2_656
C34 H59 3.3990 no . 1_456
C34 H92B 3.0441 no . 2_656
C35 H59 3.5936 no . 1_456
C35 H89B 3.3772 no . 1_556
C35 H91A 3.1797 no . 2_656
C35 H92B 3.0521 no . 2_656
C39 H77 3.3638 no . 2_656
C39 H91B 3.3184 no . 1_565
C40 H77 3.4755 no . 2_656
C40 H91A 3.5612 no . 1_565
C40 H91B 3.0901 no . 1_565
C41 H89B 3.5471 no . 2_655
C41 H91A 3.4275 no . 1_565
C41 H91B 3.5166 no . 1_565
C42 H86A 3.5096 no . 2_655
C42 H87B 3.4804 no . 2_655
C45 H84 3.3228 no . 2_755
C46 H72 3.4970 no . 1_565
C48 H73 3.5648 no . 1_565
C49 H73 3.3598 no . 1_565
C50 H73 3.4141 no . 1_565
C51 H83 3.1252 no . 2_755
C51 H84 3.4409 no . 2_755
C53 H93A 3.2174 no . 1_664
C54 H93A 3.2918 no . 1_664
C55 H96A 3.2982 no . 2_655
C55 H96C 3.5951 no . 2_655
C56 H83 3.1973 no . 2_755
C56 H96A 3.5337 no . 2_655
C58 H36 3.5609 no . 1_654
C61 H67 3.5649 no . 2_754
C61 H96B 2.9806 no . 2_655
C61 H97A 3.2375 no . 2_655
C61 H96C 3.3333 no . 2_655
C61 H97C 3.2207 no . 2_655
C62 H97A 3.2944 no . 2_655
C63 H96A 3.3001 no . 1_654
C63 H95A 3.3141 no . 1_654
C63 H95B 3.5523 no . 1_654
C63 H95D 2.7048 no . 1_654
C64 H95A 2.6266 no . 1_654
C64 H95B 3.3074 no . 1_654
C64 H94D 3.1162 no . 1_654
C64 H95D 2.6741 no . 1_654
C65 H96B 3.4923 no . 1_654
C65 H95A 2.6674 no . 1_654
C65 H94D 3.2148 no . 1_654
C65 H95D 3.3064 no . 1_654
C66 H96B 3.2126 no . 1_654
C66 H95A 3.3313 no . 1_654
C66 H97C 3.5044 no . 1_654
C67 H61 3.2794 no . 2_744
C67 H96B 3.1963 no . 1_654
C68 H55 3.4598 no . 2_744
C68 H96A 3.2383 no . 1_654
C68 H96B 3.4661 no . 1_654
C68 H95D 3.3264 no . 1_654
C71 H85 3.5613 no . 2_745
C72 H84 3.5696 no . 2_745
C72 H85 3.4174 no . 2_745
C74 H48 3.5114 no . 1_545
C75 H88A 3.3539 no . 2_645
C75 H89A 3.0112 no . 2_645
C75 H92A 3.5268 no . 2_656
C76 H92A 2.9871 no . 2_656
C77 H91B 3.4324 no . 2_656
C77 H92A 3.1374 no . 2_656
C77 H94A 3.3761 no . .
C78 H94A 3.2068 no . .
C78 H94C 3.5551 no . .
C78 H95C 2.9786 no . .
C79 H88A 3.3193 no . 2_645
C80 H88A 3.0167 no . 2_645
C80 H89A 3.3374 no . 2_645
C81 H65 3.2614 no . 2_755
C81 H66 3.0056 no . 2_755
C81 H93B 3.2907 no . 2_656
C81 H97C 3.2091 no . 2_656
C82 H66 3.0912 no . 2_755
C82 H93B 3.4082 no . 2_656
C82 H96B 3.5319 no . 2_656
C82 H97C 2.7080 no . 2_656
C82 H97D 3.5708 no . 2_656
C83 H66 3.0467 no . 2_755
C84 H66 2.9417 no . 2_755
C84 H72 2.9474 no . 2_755
C85 H66 2.8896 no . 2_755
C85 H72 2.9557 no . 2_755
C86 H42 3.0386 no . 2_645
C86 H48 3.0681 no . 2_645
C87 H42 3.2602 no . 2_645
C88 H41 3.5831 no . 2_645
C89 H41 3.0716 no . 2_645
C89 H48 3.4868 no . 2_645
C90 H97D 3.4193 no . .
C91 H35 3.3093 no . 2_646
C92 H27 3.4076 no . 2_646
C93 H27 3.5504 no . 2_646
C93 H81 3.4810 no . 2_646
C93 H82 3.1939 no . 2_646
C94 H78 3.5516 no . .
C95a H78 3.1050 no . .
C96a H61 3.4173 no . 2_645
C97 H61 3.4328 no . 2_645
C97a H61 3.1356 no . 2_645
C97a H81 3.4495 no . 2_646
C97a H82 2.7693 no . 2_646
C96 H61 2.9139 no . 2_645
H3 H94C 3.3484 no . 2_656
H3 H94D 3.1923 no . 2_656
H8 Cl11 3.3559 no . 2_755
H8 Cl16 3.4895 no . 2_655
H11 Cl13 3.3522 no . 2_755
H11 H97B 3.5131 no . 2_655
H16 Cl13 3.2281 no . 2_755
H16 H71 3.5407 no . 2_755
H19 H43 2.9707 no . 2_645
H24 Cl7 3.3922 no . 2_745
H24 H43 3.1932 no . 2_645
H27 Cl6 3.2464 no . 2_645
H27 C92 3.4076 no . 2_656
H27 C93 3.5503 no . 2_656
H27 H92A 2.6967 no . 2_656
H27 H93A 2.9705 no . 2_656
H32 Cl6 3.3136 no . 2_645
H32 H49 3.4133 no . 2_645
H32 H92B 2.8188 no . 2_656
H32 H93B 3.4559 no . 2_656
H35 Cl3 3.2737 no . 2_646
H35 Cl9 3.4938 no . 1_456
H35 C91 3.3093 no . 2_656
H35 H41 3.2532 no . 2_646
H35 H88B 3.5357 no . 1_556
H35 H89B 2.7350 no . 1_556
H35 H91A 2.5634 no . 2_656
H35 H91B 3.5144 no . 2_656
H35 H92B 3.1009 no . 2_656
H36 Cl3 3.1049 no . 2_646
H36 Cl8 3.5028 no . 2_645
H36 C58 3.5609 no . 1_456
H37 Cl8 2.9107 no . 2_645
H37 H83 3.0978 no . 1_455
H41 O9 2.6638 no . 2_655
H41 C88 3.5831 no . 2_655
H41 C89 3.0716 no . 2_655
H41 H35 3.2532 no . 2_656
H41 H88B 3.2312 no . 2_655
H41 H89B 2.6811 no . 2_655
H41 H91A 3.4058 no . 1_565
H42 O9 2.9496 no . 2_655
H42 N6 3.2893 no . 2_655
H42 N7 3.5450 no . 2_655
H42 C21 3.3849 no . 2_655
H42 C22 3.3440 no . 2_655
H42 C86 3.0386 no . 2_655
H42 C87 3.2602 no . 2_655
H42 H86A 2.5997 no . 2_655
H42 H87B 2.7458 no . 2_655
H42 H88B 3.4926 no . 2_655
H43 N6 2.3322 no . 2_655
H43 C19 3.3443 no . 2_655
H43 C20 3.2879 no . 2_655
H43 C21 2.9061 no . 2_655
H43 C22 2.9450 no . 2_655
H43 C23 3.4345 no . 2_655
H43 C24 3.5888 no . 2_655
H43 H19 2.9707 no . 2_655
H43 H24 3.1932 no . 2_655
H47 Cl9 2.6446 no . 2_755
H48 Cl14 3.4489 no . 1_565
H48 O9 2.3017 no . 2_655
H48 C74 3.5114 no . 1_565
H48 C86 3.0681 no . 2_655
H48 C89 3.4868 no . 2_655
H48 H86A 3.0042 no . 2_655
H48 H86B 3.3055 no . 2_655
H49 N8 2.5582 no . 2_655
H49 C29 3.0234 no . 2_655
H49 C30 2.9349 no . 2_655
H49 C31 3.3689 no . 2_655
H49 H32 3.4133 no . 2_655
H53 Cl13 3.4769 no . 2_755
H53 C23 3.3910 no . 2_755
H53 C24 3.3662 no . 2_755
H53 C25 3.1886 no . 2_755
H53 C26 3.0858 no . 2_755
H53 C27 3.2014 no . 2_755
H53 C28 3.3243 no . 2_755
H53 H93A 2.9167 no . 1_664
H54 Cl12 3.2343 no . 2_754
H54 Cl15 2.9053 no . 2_755
H54 O10 3.3822 no . 1_664
H54 H90B 3.0036 no . 1_664
H54 H93A 3.0384 no . 1_664
H55 Cl12 2.7393 no . 2_754
H55 O6 3.3362 no . 2_754
H55 C68 3.4598 no . 2_754
H55 H96A 2.8459 no . 2_655
H55 H96C 3.3375 no . 2_655
H59 Cl15 2.9509 no . 2_755
H59 C34 3.3990 no . 1_654
H59 C35 3.5936 no . 1_654
H60 Cl12 3.4316 no . 2_754
H60 Cl15 3.4395 no . 2_755
H60 H67 3.0435 no . 2_754
H61 C67 3.2794 no . 2_754
H61 C96a 3.4173 no . 2_655
H61 C97 3.4328 no . 2_655
H61 C97a 3.1356 no . 2_655
H61 C96 2.9139 no . 2_655
H61 H67 2.9861 no . 2_754
H61 H82 3.3273 no . 1_554
H61 H83 3.3771 no . 1_554
H61 H96A 3.0764 no . 2_655
H61 H96B 2.1436 no . 2_655
H61 H97A 2.9552 no . 2_655
H61 H96C 2.8069 no . 2_655
H61 H97C 2.4206 no . 2_655
H61 H97D 3.3367 no . 2_655
H65 N2 3.1135 no . 2_745
H65 N3 3.1395 no . 2_745
H65 N9 3.1314 no . 2_745
H65 C5 3.4317 no . 2_745
H65 C6 2.9856 no . 2_745
H65 C81 3.2614 no . 2_745
H65 H81 3.2469 no . 2_745
H65 H95A 2.8258 no . 1_654
H65 H94D 3.1013 no . 1_654
H66 N9 2.9192 no . 2_745
H66 C81 3.0056 no . 2_745
H66 C82 3.0912 no . 2_745
H66 C83 3.0467 no . 2_745
H66 C84 2.9417 no . 2_745
H66 C85 2.8896 no . 2_745
H66 H81 3.5540 no . 2_745
H66 H84 3.4545 no . 2_745
H66 H85 3.4064 no . 2_745
H66 H96B 3.5509 no . 1_654
H66 H97C 3.5950 no . 1_654
H67 Cl2 2.8788 no . 2_645
H67 Cl4 3.1258 no . 2_645
H67 C61 3.5649 no . 2_744
H67 H60 3.0435 no . 2_744
H67 H61 2.9861 no . 2_744
H67 H96B 3.5267 no . 1_654
H71 N4 2.8007 no . 2_745
H71 C13 3.3805 no . 2_745
H71 C14 3.0773 no . 2_745
H71 C15 3.5102 no . 2_745
H71 H16 3.5407 no . 2_745
H71 H85 3.0221 no . 2_745
H72 Cl2 3.4304 no . 2_645
H72 C46 3.4970 no . 1_545
H72 C84 2.9474 no . 2_745
H72 C85 2.9557 no . 2_745
H72 H84 2.6833 no . 2_745
H72 H85 2.7145 no . 2_745
H73 Cl2 2.7372 no . 2_645
H73 Cl4 3.2684 no . 2_645
H73 C48 3.5648 no . 1_545
H73 C49 3.3598 no . 1_545
H73 C50 3.4141 no . 1_545
H77 Cl3 2.9033 no . 2_646
H77 O2 2.6270 no . 2_646
H77 C2 3.5426 no . 2_646
H77 C39 3.3638 no . 2_646
H77 C40 3.4755 no . 2_646
H77 H91B 2.9698 no . 2_656
H77 H92A 3.3226 no . 2_656
H77 H94A 3.2194 no . .
H77 H94C 3.3601 no . .
H78 Cl3 3.2503 no . 2_646
H78 Cl8 3.2318 no . 2_645
H78 C94 3.5516 no . .
H78 C95a 3.1050 no . .
H78 H94A 2.9156 no . .
H78 H95B 2.9886 no . .
H78 H94C 3.1050 no . .
H78 H95C 2.1818 no . .
H78 H96D 3.4937 no . .
H79 Cl6 3.4124 no . 2_645
H79 Cl8 3.0351 no . 2_645
H79 O4 3.4713 no . 2_645
H79 C10 3.4337 no . 2_645
H79 H97B 3.4508 no . .
H79 H95C 3.5556 no . .
H79 H96D 3.5331 no . .
H81 O11a 2.8751 no . 2_656
H81 C93 3.4810 no . 2_656
H81 C97a 3.4495 no . 2_656
H81 H65 3.2469 no . 2_755
H81 H66 3.5540 no . 2_755
H81 H93A 3.5421 no . 2_656
H81 H93B 2.7099 no . 2_656
H81 H94B 3.0594 no . 2_656
H81 H95A 3.3658 no . 2_656
H81 H94D 3.4408 no . 2_656
H81 H97C 3.0989 no . 2_656
H82 Cl10 2.7817 no . 1_556
H82 O10 2.6988 no . 2_656
H82 O11a 3.1896 no . 2_656
H82 C93 3.1939 no . 2_656
H82 C97a 2.7693 no . 2_656
H82 H61 3.3273 no . 1_556
H82 H93A 3.3113 no . 2_656
H82 H93B 2.9502 no . 2_656
H82 H96B 3.1402 no . 2_656
H82 H97C 2.1825 no . 2_656
H82 H97D 2.7324 no . 2_656
H83 Cl10 3.1503 no . 1_556
H83 O4 3.2405 no . 2_745
H83 C51 3.1252 no . 2_745
H83 C56 3.1973 no . 2_745
H83 H37 3.0978 no . 1_655
H83 H61 3.3771 no . 1_556
H84 Cl2 3.5120 no . 1_655
H84 O3 2.5364 no . 2_745
H84 O4 2.8063 no . 2_745
H84 C9 3.5147 no . 2_745
H84 C45 3.3228 no . 2_745
H84 C51 3.4409 no . 2_745
H84 C72 3.5696 no . 2_755
H84 H66 3.4545 no . 2_755
H84 H72 2.6833 no . 2_755
H85 Cl5 3.3435 no . 2_745
H85 C71 3.5613 no . 2_755
H85 C72 3.4174 no . 2_755
H85 H66 3.4064 no . 2_755
H85 H71 3.0221 no . 2_755
H85 H72 2.7145 no . 2_755
H86A Zn1 2.9362 no . .
H86A N1 3.0774 no . .
H86A N3 3.2049 no . .
H86A N5 3.3103 no . .
H86A N7 3.1649 no . .
H86A C42 3.5096 no . 2_645
H86A H42 2.5997 no . 2_645
H86A H48 3.0042 no . 2_645
H86B Cl14 3.2993 no . 2_655
H86B Cl16 3.2194 no . 2_655
H86B N1 3.4602 no . .
H86B N2 3.3912 no . .
H86B N3 3.3172 no . .
H86B C5 3.4635 no . .
H86B C6 3.2699 no . .
H86B H48 3.3055 no . 2_645
H87A Cl16 3.1634 no . 2_655
H87A N3 3.0535 no . .
H87A N4 3.1073 no . .
H87A C6 3.4176 no . .
H87A C7 3.4589 no . .
H87A C12 3.0459 no . .
H87A C13 2.7589 no . .
H87A C14 3.5719 no . .
H87B N3 3.5460 no . .
H87B N4 3.1448 no . .
H87B N5 3.0593 no . .
H87B C13 3.3290 no . .
H87B C14 2.9782 no . .
H87B C42 3.4804 no . 2_645
H87B H42 2.7458 no . 2_645
H88A Cl1 3.1152 no . 1_554
H88A Cl16 3.4107 no . 2_655
H88A O11 3.4392 no . 2_655
H88A C75 3.3539 no . 2_655
H88A C79 3.3193 no . 2_655
H88A C80 3.0167 no . 2_655
H88B Cl1 3.1709 no . 1_554
H88B H35 3.5357 no . 1_554
H88B H41 3.2312 no . 2_645
H88B H42 3.4926 no . 2_645
H88B H90A 3.0835 no . 2_655
H88B H91A 2.7732 no . 2_655
H89A Cl16 3.4001 no . 2_655
H89A O7 3.2128 no . 2_655
H89A O8 2.5987 no . 2_655
H89A C75 3.0112 no . 2_655
H89A C80 3.3374 no . 2_655
H89B Cl1 3.1943 no . 1_554
H89B Cl9 3.3045 no . 1_455
H89B C35 3.3772 no . 1_554
H89B C41 3.5471 no . 2_645
H89B H35 2.7350 no . 1_554
H89B H41 2.6811 no . 2_645
H90A Cl10 3.4057 no . 2_645
H90A H88B 3.0835 no . 2_645
H90A H97D 2.9777 no . .
H90B Cl12 2.9799 no . 2_645
H90B H54 3.0036 no . 1_446
H91A Cl1 3.4334 no . 2_646
H91A C35 3.1797 no . 2_646
H91A C40 3.5612 no . 1_545
H91A C41 3.4275 no . 1_545
H91A H35 2.5634 no . 2_646
H91A H41 3.4058 no . 1_545
H91A H88B 2.7732 no . 2_645
H91B Cl3 3.5120 no . 1_545
H91B Cl15 3.5609 no . 2_646
H91B C39 3.3184 no . 1_545
H91B C40 3.0901 no . 1_545
H91B C41 3.5166 no . 1_545
H91B C77 3.4324 no . 2_646
H91B H35 3.5144 no . 2_646
H91B H77 2.9698 no . 2_646
H92A Cl15 3.3644 no . 2_646
H92A C27 3.4422 no . 2_646
H92A C75 3.5268 no . 2_646
H92A C76 2.9871 no . 2_646
H92A C77 3.1374 no . 2_646
H92A H27 2.6967 no . 2_646
H92A H77 3.3226 no . 2_646
H92B Cl1 3.3513 no . 2_646
H92B C32 3.4628 no . 2_646
H92B C34 3.0441 no . 2_646
H92B C35 3.0521 no . 2_646
H92B H32 2.8188 no . 2_646
H92B H35 3.1009 no . 2_646
H93A N8 3.4617 no . 2_646
H93A C27 3.2382 no . 2_646
H93A C28 3.5125 no . 2_646
H93A C53 3.2174 no . 1_446
H93A C54 3.2918 no . 1_446
H93A H27 2.9705 no . 2_646
H93A H53 2.9167 no . 1_446
H93A H54 3.0384 no . 1_446
H93A H81 3.5421 no . 2_646
H93A H82 3.3113 no . 2_646
H93B O11a 3.0646 no . .
H93B N8 3.0452 no . 2_646
H93B C30 3.4155 no . 2_646
H93B C81 3.2907 no . 2_646
H93B C82 3.4082 no . 2_646
H93B H32 3.4559 no . 2_646
H93B H81 2.7099 no . 2_646
H93B H82 2.9502 no . 2_646
H93B H94B 2.8968 no . .
H93B H97D 3.3484 no . .
H96A Cl8 3.2763 no . 2_645
H96A C55 3.2982 no . 2_645
H96A C56 3.5337 no . 2_645
H96A C63 3.3001 no . 1_456
H96A C68 3.2383 no . 1_456
H96A H55 2.8459 no . 2_645
H96A H61 3.0764 no . 2_645
H96B C61 2.9806 no . 2_645
H96B C65 3.4923 no . 1_456
H96B C66 3.2126 no . 1_456
H96B C67 3.1963 no . 1_456
H96B C68 3.4661 no . 1_456
H96B C82 3.5319 no . 2_646
H96B H61 2.1436 no . 2_645
H96B H66 3.5509 no . 1_456
H96B H67 3.5267 no . 1_456
H96B H82 3.1402 no . 2_646
H94A Cl1 3.1094 no . 2_646
H94A C2 3.4297 no . 2_646
H94A C77 3.3761 no . .
H94A C78 3.2068 no . .
H94A H77 3.2194 no . .
H94A H78 2.9156 no . .
H94B Cl1 3.5888 no . 2_646
H94B C4 3.5824 no . 2_646
H94B C31 3.4124 no . 2_646
H94B C32 3.5736 no . 2_646
H94B H81 3.0594 no . 2_646
H94B H93B 2.8968 no . .
H95A Cl11 3.0769 no . 1_456
H95A C63 3.3141 no . 1_456
H95A C64 2.6266 no . 1_456
H95A C65 2.6674 no . 1_456
H95A C66 3.3313 no . 1_456
H95A H65 2.8258 no . 1_456
H95A H81 3.3658 no . 2_646
H95B Cl8 3.5581 no . 2_645
H95B Cl11 3.3832 no . 1_456
H95B C63 3.5523 no . 1_456
H95B C64 3.3074 no . 1_456
H95B H78 2.9886 no . .
H97A Cl10 3.1240 no . 2_645
H97A C61 3.2375 no . 2_645
H97A C62 3.2944 no . 2_645
H97A H61 2.9552 no . 2_645
H97B Cl8 3.3849 no . 2_645
H97B H11 3.5131 no . 2_645
H97B H79 3.4508 no . .
H94C Cl3 3.5883 no . 2_646
H94C O2 3.5421 no . 2_646
H94C C1 3.5287 no . 2_646
H94C C2 3.0910 no . 2_646
H94C C3 3.0622 no . 2_646
H94C C4 3.4155 no . 2_646
H94C C78 3.5551 no . .
H94C H3 3.3484 no . 2_646
H94C H77 3.3601 no . .
H94C H78 3.1050 no . .
H94D Cl11 2.9869 no . 1_456
H94D C3 3.0854 no . 2_646
H94D C4 3.0257 no . 2_646
H94D C5 3.3090 no . 2_646
H94D C64 3.1162 no . 1_456
H94D C65 3.2148 no . 1_456
H94D H3 3.1923 no . 2_646
H94D H65 3.1013 no . 1_456
H94D H81 3.4408 no . 2_646
H95C Cl8 2.8384 no . 2_645
H95C C78 2.9786 no . .
H95C H78 2.1818 no . .
H95C H79 3.5556 no . .
H95D Cl8 3.5225 no . 2_645
H95D Cl11 3.1693 no . 1_456
H95D O6 3.0167 no . 1_456
H95D C63 2.7048 no . 1_456
H95D C64 2.6741 no . 1_456
H95D C65 3.3064 no . 1_456
H95D C68 3.3264 no . 1_456
H96C Cl8 3.5346 no . 2_645
H96C C55 3.5951 no . 2_645
H96C C61 3.3333 no . 2_645
H96C H55 3.3375 no . 2_645
H96C H61 2.8069 no . 2_645
H96D Cl8 3.5418 no . 2_645
H96D H78 3.4937 no . .
H96D H79 3.5331 no . .
H97C Cl10 3.2581 no . 2_645
H97C C61 3.2207 no . 2_645
H97C C66 3.5044 no . 1_456
H97C C81 3.2091 no . 2_646
H97C C82 2.7080 no . 2_646
H97C H61 2.4206 no . 2_645
H97C H66 3.5950 no . 1_456
H97C H81 3.0989 no . 2_646
H97C H82 2.1825 no . 2_646
H97D Cl10 2.9857 no . 2_645
H97D O10 2.8483 no . .
H97D C82 3.5708 no . 2_646
H97D C90 3.4193 no . .
H97D H61 3.3367 no . 2_645
H97D H82 2.7324 no . 2_646
H97D H90A 2.9777 no . .
H97D H93B 3.3484 no . .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.038 0.806 0.047 40 4 ' '
2 -0.002 0.222 0.344 16 1 ' '
3 0.002 0.722 0.656 16 1 ' '
4 -0.039 0.306 0.953 40 4 ' '
5 0.171 0.109 0.317 12 1 ' '
6 0.215 0.407 0.611 8 2 ' '
7 0.461 0.380 0.949 54 8 ' '
8 0.538 0.880 0.051 54 8 ' '
9 0.785 0.907 0.389 8 2 ' '
10 0.829 0.609 0.683 12 1 ' '
_platon_squeeze_details          
;
;



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

#==============================================================================
# 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_Pn2
_database_code_depnum_ccdc_archive 'CCDC 938007'
_audit_update_record             
;
2015-05-17 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C20 H8 Cl4 N2 O2'
_chemical_formula_moiety         'C20 H8 Cl4 N2 O2'
_chemical_formula_weight         450.11
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.6044(4)
_cell_length_b                   12.7753(5)
_cell_length_c                   13.3673(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1981.71(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17191
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904.00
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.832

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19722
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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             4535
_reflns_number_gt                4333
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0723
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4535
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0476P)²+0.2068P] 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         0.390
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1968 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(4)

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)
;
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)
;
Cl Cl 0.1484 0.1585
;
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
Cl1 Cl 0.66033(4) 0.58190(3) 0.90824(4) 0.04479(11) Uani 1.0 4 d . . .
Cl2 Cl 0.20182(4) 0.53417(4) 0.94609(3) 0.04487(11) Uani 1.0 4 d . . .
Cl3 Cl 0.73885(5) 0.27909(5) 0.85580(4) 0.06256(16) Uani 1.0 4 d . . .
Cl4 Cl 0.32187(4) 0.09701(4) 0.87911(4) 0.04819(12) Uani 1.0 4 d . . .
O1 O 0.44230(10) 0.46391(7) 0.92400(7) 0.0313(3) Uani 1.0 4 d . . .
O2 O 0.48733(10) 0.27054(8) 0.89311(8) 0.0335(3) Uani 1.0 4 d . . .
N1 N 0.56840(14) 0.47926(13) 1.35001(10) 0.0443(4) Uani 1.0 4 d . . .
N2 N 0.63018(15) 0.16649(12) 1.30573(12) 0.0463(4) Uani 1.0 4 d . . .
C1 C 0.48102(12) 0.41054(11) 1.00622(10) 0.0247(3) Uani 1.0 4 d . . .
C2 C 0.49633(12) 0.45362(11) 1.09948(10) 0.0265(3) Uani 1.0 4 d . . .
C3 C 0.53620(12) 0.39119(11) 1.17810(10) 0.0254(3) Uani 1.0 4 d . . .
C4 C 0.55798(12) 0.28503(11) 1.16190(10) 0.0268(3) Uani 1.0 4 d . . .
C5 C 0.54251(13) 0.24152(11) 1.06671(11) 0.0286(3) Uani 1.0 4 d . . .
C6 C 0.50514(12) 0.30415(11) 0.98893(10) 0.0259(3) Uani 1.0 4 d . . .
C7 C 0.55445(13) 0.43884(12) 1.27500(11) 0.0301(3) Uani 1.0 4 d . . .
C8 C 0.59835(14) 0.21940(12) 1.24192(11) 0.0329(3) Uani 1.0 4 d . . .
C9 C 0.43056(14) 0.57171(10) 0.93268(10) 0.0291(3) Uani 1.0 4 d . . .
C10 C 0.52530(15) 0.63663(12) 0.92466(11) 0.0339(4) Uani 1.0 4 d . . .
C11 C 0.51156(18) 0.74496(12) 0.92952(13) 0.0411(4) Uani 1.0 4 d . . .
C12 C 0.40253(19) 0.78623(12) 0.94185(13) 0.0431(4) Uani 1.0 4 d . . .
C13 C 0.30703(17) 0.72251(12) 0.94589(12) 0.0396(4) Uani 1.0 4 d . . .
C14 C 0.32125(14) 0.61472(12) 0.94168(10) 0.0317(3) Uani 1.0 4 d . . .
C15 C 0.53583(13) 0.17675(11) 0.86389(10) 0.0271(3) Uani 1.0 4 d . . .
C16 C 0.65274(14) 0.16970(14) 0.84050(11) 0.0341(4) Uani 1.0 4 d . . .
C17 C 0.69877(14) 0.07711(16) 0.80562(11) 0.0418(4) Uani 1.0 4 d . . .
C18 C 0.62808(16) -0.00823(14) 0.78998(11) 0.0390(4) Uani 1.0 4 d . . .
C19 C 0.51136(15) -0.00179(12) 0.80986(11) 0.0337(4) Uani 1.0 4 d . . .
C20 C 0.46618(12) 0.08989(11) 0.84905(10) 0.0278(3) Uani 1.0 4 d . . .
H2 H 0.4799 0.5255 1.1105 0.0318 Uiso 1.0 4 calc R . .
H5 H 0.5576 0.1694 1.0557 0.0343 Uiso 1.0 4 calc R . .
H11 H 0.5765 0.7899 0.9244 0.0493 Uiso 1.0 4 calc R . .
H12 H 0.3933 0.8599 0.9477 0.0517 Uiso 1.0 4 calc R . .
H13 H 0.2321 0.7520 0.9515 0.0476 Uiso 1.0 4 calc R . .
H17 H 0.7790 0.0721 0.7924 0.0502 Uiso 1.0 4 calc R . .
H18 H 0.6598 -0.0718 0.7654 0.0468 Uiso 1.0 4 calc R . .
H19 H 0.4625 -0.0598 0.7967 0.0404 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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
Cl1 C10 1.7298(18) yes . .
Cl2 C14 1.7272(17) yes . .
Cl3 C16 1.7301(19) yes . .
Cl4 C20 1.7246(15) yes . .
O1 C1 1.3692(17) yes . .
O1 C9 1.3888(16) yes . .
O2 C6 1.3666(18) yes . .
O2 C15 1.3802(18) yes . .
N1 C7 1.139(2) yes . .
N2 C8 1.149(3) yes . .
C1 C2 1.3743(19) yes . .
C1 C6 1.407(2) yes . .
C2 C3 1.398(2) yes . .
C3 C4 1.396(2) yes . .
C3 C7 1.447(2) yes . .
C4 C5 1.400(2) yes . .
C4 C8 1.438(2) yes . .
C5 C6 1.382(2) yes . .
C9 C10 1.381(3) yes . .
C9 C14 1.388(3) yes . .
C10 C11 1.395(3) yes . .
C11 C12 1.381(3) yes . .
C12 C13 1.376(3) yes . .
C13 C14 1.388(3) yes . .
C15 C16 1.395(3) yes . .
C15 C20 1.387(2) yes . .
C16 C17 1.379(3) yes . .
C17 C18 1.380(3) yes . .
C18 C19 1.383(3) yes . .
C19 C20 1.386(2) yes . .
C2 H2 0.950 no . .
C5 H5 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 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 O1 C9 117.32(11) yes . . .
C6 O2 C15 118.45(12) yes . . .
O1 C1 C2 124.83(13) yes . . .
O1 C1 C6 114.49(12) yes . . .
C2 C1 C6 120.68(13) yes . . .
C1 C2 C3 119.75(13) yes . . .
C2 C3 C4 119.83(13) yes . . .
C2 C3 C7 118.78(13) yes . . .
C4 C3 C7 121.40(13) yes . . .
C3 C4 C5 120.22(13) yes . . .
C3 C4 C8 120.67(13) yes . . .
C5 C4 C8 119.11(13) yes . . .
C4 C5 C6 119.62(13) yes . . .
O2 C6 C1 115.31(12) yes . . .
O2 C6 C5 124.80(13) yes . . .
C1 C6 C5 119.89(13) yes . . .
N1 C7 C3 177.93(17) yes . . .
N2 C8 C4 179.60(18) yes . . .
O1 C9 C10 120.72(14) yes . . .
O1 C9 C14 119.31(14) yes . . .
C10 C9 C14 119.77(13) yes . . .
Cl1 C10 C9 119.22(12) yes . . .
Cl1 C10 C11 120.70(14) yes . . .
C9 C10 C11 120.08(16) yes . . .
C10 C11 C12 119.30(17) yes . . .
C11 C12 C13 121.12(15) yes . . .
C12 C13 C14 119.31(17) yes . . .
Cl2 C14 C9 120.04(12) yes . . .
Cl2 C14 C13 119.62(14) yes . . .
C9 C14 C13 120.33(15) yes . . .
O2 C15 C16 121.06(14) yes . . .
O2 C15 C20 119.83(13) yes . . .
C16 C15 C20 118.88(14) yes . . .
Cl3 C16 C15 118.88(13) yes . . .
Cl3 C16 C17 120.60(13) yes . . .
C15 C16 C17 120.52(16) yes . . .
C16 C17 C18 119.90(16) yes . . .
C17 C18 C19 120.40(16) yes . . .
C18 C19 C20 119.57(15) yes . . .
Cl4 C20 C15 119.36(11) yes . . .
Cl4 C20 C19 120.00(12) yes . . .
C15 C20 C19 120.64(14) yes . . .
C1 C2 H2 120.124 no . . .
C3 C2 H2 120.126 no . . .
C4 C5 H5 120.194 no . . .
C6 C5 H5 120.189 no . . .
C10 C11 H11 120.352 no . . .
C12 C11 H11 120.353 no . . .
C11 C12 H12 119.445 no . . .
C13 C12 H12 119.436 no . . .
C12 C13 H13 120.353 no . . .
C14 C13 H13 120.337 no . . .
C16 C17 H17 120.055 no . . .
C18 C17 H17 120.045 no . . .
C17 C18 H18 119.805 no . . .
C19 C18 H18 119.794 no . . .
C18 C19 H19 120.213 no . . .
C20 C19 H19 120.220 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 O1 C9 C10 79.87(15) no . . . .
C1 O1 C9 C14 -105.18(14) no . . . .
C9 O1 C1 C2 7.9(2) no . . . .
C9 O1 C1 C6 -172.21(11) no . . . .
C6 O2 C15 C16 -77.54(16) no . . . .
C6 O2 C15 C20 108.07(14) no . . . .
C15 O2 C6 C1 163.65(11) no . . . .
C15 O2 C6 C5 -17.2(2) no . . . .
O1 C1 C2 C3 179.84(12) no . . . .
O1 C1 C6 O2 0.52(18) no . . . .
O1 C1 C6 C5 -178.65(11) no . . . .
C2 C1 C6 O2 -179.57(12) no . . . .
C2 C1 C6 C5 1.3(2) no . . . .
C6 C1 C2 C3 -0.0(2) no . . . .
C1 C2 C3 C4 -1.3(2) no . . . .
C1 C2 C3 C7 178.45(12) no . . . .
C2 C3 C4 C5 1.4(2) no . . . .
C2 C3 C4 C8 -179.63(12) no . . . .
C7 C3 C4 C5 -178.30(12) no . . . .
C7 C3 C4 C8 0.6(2) no . . . .
C3 C4 C5 C6 -0.2(2) no . . . .
C8 C4 C5 C6 -179.18(12) no . . . .
C4 C5 C6 O2 179.82(12) no . . . .
C4 C5 C6 C1 -1.1(2) no . . . .
O1 C9 C10 Cl1 -2.39(19) no . . . .
O1 C9 C10 C11 177.42(11) no . . . .
O1 C9 C14 Cl2 2.10(18) no . . . .
O1 C9 C14 C13 -177.07(10) no . . . .
C10 C9 C14 Cl2 177.09(11) no . . . .
C10 C9 C14 C13 -2.1(2) no . . . .
C14 C9 C10 Cl1 -177.32(11) no . . . .
C14 C9 C10 C11 2.5(2) no . . . .
Cl1 C10 C11 C12 179.47(11) no . . . .
C9 C10 C11 C12 -0.3(3) no . . . .
C10 C11 C12 C13 -2.3(3) no . . . .
C11 C12 C13 C14 2.7(3) no . . . .
C12 C13 C14 Cl2 -179.69(13) no . . . .
C12 C13 C14 C9 -0.5(3) no . . . .
O2 C15 C16 Cl3 3.82(19) no . . . .
O2 C15 C16 C17 -176.07(11) no . . . .
O2 C15 C20 Cl4 -6.29(18) no . . . .
O2 C15 C20 C19 173.29(11) no . . . .
C16 C15 C20 Cl4 179.20(11) no . . . .
C16 C15 C20 C19 -1.2(2) no . . . .
C20 C15 C16 Cl3 178.27(11) no . . . .
C20 C15 C16 C17 -1.6(2) no . . . .
Cl3 C16 C17 C18 -177.38(10) no . . . .
C15 C16 C17 C18 2.5(3) no . . . .
C16 C17 C18 C19 -0.5(3) no . . . .
C17 C18 C19 C20 -2.3(3) no . . . .
C18 C19 C20 Cl4 -177.26(12) no . . . .
C18 C19 C20 C15 3.2(2) 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
Cl1 O1 2.9526(12) no . .
Cl1 C1 3.2920(15) no . .
Cl1 C2 3.5837(15) no . .
Cl2 O1 2.9463(13) no . .
Cl3 O2 2.9631(13) no . .
Cl3 C6 3.2596(15) no . .
Cl4 O2 2.9388(12) no . .
O1 O2 2.5586(14) no . .
N1 C2 3.467(2) no . .
N1 C4 3.535(2) no . .
N2 C3 3.513(2) no . .
N2 C5 3.487(3) no . .
C1 C4 2.775(2) no . .
C1 C10 3.130(2) no . .
C1 C14 3.314(2) no . .
C1 C15 3.598(2) no . .
C2 C5 2.797(2) no . .
C2 C9 2.798(2) no . .
C2 C10 3.323(2) no . .
C2 C14 3.580(2) no . .
C3 C6 2.786(2) no . .
C5 C15 2.836(2) no . .
C5 C16 3.409(3) no . .
C6 C16 3.134(3) no . .
C6 C20 3.346(2) no . .
C7 C8 2.883(3) no . .
C9 C12 2.763(2) no . .
C10 C13 2.775(3) no . .
C11 C14 2.770(3) no . .
C15 C18 2.776(3) no . .
C16 C19 2.768(3) no . .
C17 C20 2.766(3) no . .
Cl1 N1 3.3355(17) no . 4_664
Cl1 C13 3.5977(18) no . 2_567
Cl2 N1 3.3929(17) no . 4_564
Cl2 C17 3.5990(16) no . 3_656
Cl4 C3 3.4054(15) no . 2_457
Cl4 C4 3.4567(15) no . 2_457
O1 C18 2.9959(18) no . 3_656
O1 C19 3.2021(18) no . 3_656
N1 Cl1 3.3355(17) no . 4_665
N1 Cl2 3.3929(17) no . 4_565
N2 C2 3.340(3) no . 3_647
N2 C13 3.474(3) no . 3_647
N2 C14 3.486(3) no . 3_647
N2 C18 3.464(3) no . 4_655
C2 N2 3.340(3) no . 3_657
C3 Cl4 3.4054(15) no . 2_557
C4 Cl4 3.4567(15) no . 2_557
C9 C17 3.522(2) no . 3_656
C9 C18 3.219(2) no . 3_656
C9 C19 3.442(2) no . 3_656
C12 C19 3.470(3) no . 1_565
C13 Cl1 3.5977(18) no . 2_467
C13 N2 3.474(3) no . 3_657
C14 N2 3.486(3) no . 3_657
C14 C17 3.349(2) no . 3_656
C14 C18 3.522(2) no . 3_656
C17 Cl2 3.5990(16) no . 3_646
C17 C9 3.522(2) no . 3_646
C17 C14 3.349(2) no . 3_646
C18 O1 2.9959(18) no . 3_646
C18 N2 3.464(3) no . 4_654
C18 C9 3.219(2) no . 3_646
C18 C14 3.522(2) no . 3_646
C19 O1 3.2021(18) no . 3_646
C19 C9 3.442(2) no . 3_646
C19 C12 3.470(3) no . 1_545
Cl1 H2 3.4944 no . .
Cl1 H11 2.8376 no . .
Cl2 H13 2.8057 no . .
Cl3 H17 2.8162 no . .
Cl4 H19 2.8086 no . .
O1 H2 2.6503 no . .
O2 H5 2.6566 no . .
N1 H2 3.4142 no . .
N2 H5 3.4474 no . .
C1 H5 3.2743 no . .
C3 H5 3.2822 no . .
C4 H2 3.2764 no . .
C6 H2 3.2750 no . .
C7 H2 2.6100 no . .
C8 H5 2.6137 no . .
C9 H2 2.5148 no . .
C9 H11 3.2635 no . .
C9 H13 3.2663 no . .
C10 H2 2.9088 no . .
C10 H12 3.2519 no . .
C11 H13 3.2570 no . .
C13 H11 3.2565 no . .
C14 H2 3.1271 no . .
C14 H12 3.2423 no . .
C15 H5 2.5776 no . .
C15 H17 3.2658 no . .
C15 H19 3.2658 no . .
C16 H5 3.0807 no . .
C16 H18 3.2452 no . .
C17 H19 3.2549 no . .
C19 H17 3.2544 no . .
C20 H5 3.1279 no . .
C20 H18 3.2503 no . .
H11 H12 2.3279 no . .
H12 H13 2.3234 no . .
H17 H18 2.3281 no . .
H18 H19 2.3331 no . .
Cl1 H12 3.4016 no . 2_567
Cl1 H13 2.9520 no . 2_567
Cl1 H19 3.5801 no . 3_656
Cl2 H5 3.0921 no . 2_457
Cl2 H11 3.1881 no . 2_467
Cl2 H17 3.2320 no . 3_656
Cl2 H18 3.5216 no . 3_656
Cl4 H12 3.2719 no . 1_545
O1 H18 2.8321 no . 3_656
O1 H19 3.1656 no . 3_656
O2 H18 3.3856 no . 3_656
O2 H19 3.3877 no . 3_656
N1 H5 3.1025 no . 3_657
N1 H12 3.1368 no . 3_647
N2 H2 2.4755 no . 3_647
N2 H17 3.2295 no . 4_655
N2 H18 2.7740 no . 4_655
C1 H17 3.5766 no . 2_457
C2 H17 2.9252 no . 2_457
C3 H17 3.0469 no . 2_457
C7 H17 3.3238 no . 2_457
C8 H2 3.2940 no . 3_647
C8 H18 3.3959 no . 4_655
C9 H18 3.3867 no . 3_656
C10 H13 3.2446 no . 2_567
C11 H13 3.0140 no . 2_567
C11 H19 3.1135 no . 1_565
C12 H19 2.8484 no . 1_565
C13 H11 3.1915 no . 2_467
C14 H11 3.5713 no . 2_467
C14 H17 3.3824 no . 3_656
C18 H11 3.1997 no . 1_545
C19 H11 3.1622 no . 1_545
C19 H12 2.8974 no . 1_545
C20 H12 3.3301 no . 1_545
H2 N2 2.4755 no . 3_657
H2 C8 3.2940 no . 3_657
H2 H17 2.9454 no . 2_457
H5 Cl2 3.0921 no . 2_557
H5 N1 3.1025 no . 3_647
H11 Cl2 3.1881 no . 2_567
H11 C13 3.1915 no . 2_567
H11 C14 3.5713 no . 2_567
H11 C18 3.1997 no . 1_565
H11 C19 3.1622 no . 1_565
H11 H13 2.5099 no . 2_567
H11 H18 2.9283 no . 1_565
H11 H19 2.8897 no . 1_565
H12 Cl1 3.4016 no . 2_467
H12 Cl4 3.2719 no . 1_565
H12 N1 3.1368 no . 3_657
H12 C19 2.8974 no . 1_565
H12 C20 3.3301 no . 1_565
H12 H19 2.4014 no . 1_565
H13 Cl1 2.9520 no . 2_467
H13 C10 3.2446 no . 2_467
H13 C11 3.0140 no . 2_467
H13 H11 2.5099 no . 2_467
H17 Cl2 3.2320 no . 3_646
H17 N2 3.2295 no . 4_654
H17 C1 3.5766 no . 2_557
H17 C2 2.9252 no . 2_557
H17 C3 3.0469 no . 2_557
H17 C7 3.3238 no . 2_557
H17 C14 3.3824 no . 3_646
H17 H2 2.9454 no . 2_557
H18 Cl2 3.5216 no . 3_646
H18 O1 2.8321 no . 3_646
H18 O2 3.3856 no . 3_646
H18 N2 2.7740 no . 4_654
H18 C8 3.3959 no . 4_654
H18 C9 3.3867 no . 3_646
H18 H11 2.9283 no . 1_545
H19 Cl1 3.5801 no . 3_646
H19 O1 3.1656 no . 3_646
H19 O2 3.3877 no . 3_646
H19 C11 3.1135 no . 1_545
H19 C12 2.8484 no . 1_545
H19 H11 2.8897 no . 1_545
H19 H12 2.4014 no . 1_545

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

#==============================================================================
# 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_Pn3
_database_code_depnum_ccdc_archive 'CCDC 938008'
_audit_update_record             
;
2015-05-17 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C20 H8 Br4 N2 O2'
_chemical_formula_moiety         'C20 H8 Br4 N2 O2'
_chemical_formula_weight         627.91
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.9517(7)
_cell_length_b                   12.7781(7)
_cell_length_c                   13.5193(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2064.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13690
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192.00
_exptl_absorpt_coefficient_mu    7.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_T_max  0.209

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20511
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_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             4717
_reflns_number_gt                3820
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0583
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4717
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0227P)²+0.1265P] 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         0.660
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2047 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.007(10)

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)
;
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)
;
Br Br -0.2901 2.4595
;
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
Br1 Br 0.79694(3) 0.47149(3) 0.44630(3) 0.04046(11) Uani 1.0 4 d . . .
Br2 Br 0.32830(3) 0.42282(3) 0.40472(3) 0.03910(11) Uani 1.0 4 d . . .
Br3 Br 0.67823(3) 0.89948(3) 0.38598(3) 0.04250(11) Uani 1.0 4 d . . .
Br4 Br 0.24997(4) 0.71542(4) 0.34634(3) 0.04818(13) Uani 1.0 4 d . . .
O1 O 0.5526(2) 0.53630(17) 0.42263(15) 0.0264(6) Uani 1.0 4 d . . .
O2 O 0.5017(2) 0.72833(18) 0.38882(16) 0.0275(6) Uani 1.0 4 d . . .
N1 N 0.4360(3) 0.5255(3) 0.8447(3) 0.0399(8) Uani 1.0 4 d . . .
N2 N 0.3739(4) 0.8379(3) 0.7982(3) 0.0421(9) Uani 1.0 4 d . . .
C1 C 0.5153(3) 0.5910(3) 0.5032(3) 0.0204(8) Uani 1.0 4 d . . .
C2 C 0.5043(3) 0.5493(3) 0.5963(3) 0.0243(8) Uani 1.0 4 d . . .
C3 C 0.4656(3) 0.6123(3) 0.6737(3) 0.0197(7) Uani 1.0 4 d . . .
C4 C 0.4416(3) 0.7179(3) 0.6563(3) 0.0235(8) Uani 1.0 4 d . . .
C5 C 0.4532(3) 0.7594(3) 0.5615(3) 0.0243(8) Uani 1.0 4 d . . .
C6 C 0.4889(3) 0.6961(3) 0.4851(3) 0.0228(8) Uani 1.0 4 d . . .
C7 C 0.4491(3) 0.5655(3) 0.7699(3) 0.0264(8) Uani 1.0 4 d . . .
C8 C 0.4037(3) 0.7842(3) 0.7358(3) 0.0275(8) Uani 1.0 4 d . . .
C9 C 0.5639(3) 0.4289(3) 0.4325(3) 0.0245(8) Uani 1.0 4 d . . .
C10 C 0.6689(4) 0.3850(3) 0.4429(3) 0.0288(8) Uani 1.0 4 d . . .
C11 C 0.6827(4) 0.2774(3) 0.4499(3) 0.0344(9) Uani 1.0 4 d . . .
C12 C 0.5895(4) 0.2137(3) 0.4464(3) 0.0362(10) Uani 1.0 4 d . . .
C13 C 0.4839(4) 0.2554(3) 0.4336(3) 0.0351(10) Uani 1.0 4 d . . .
C14 C 0.4717(4) 0.3636(3) 0.4253(3) 0.0297(9) Uani 1.0 4 d . . .
C15 C 0.4563(3) 0.8241(3) 0.3604(3) 0.0225(8) Uani 1.0 4 d . . .
C16 C 0.5268(3) 0.9098(3) 0.3488(3) 0.0274(8) Uani 1.0 4 d . . .
C17 C 0.4858(4) 1.0036(3) 0.3110(3) 0.0283(9) Uani 1.0 4 d . . .
C18 C 0.3726(4) 1.0116(3) 0.2885(3) 0.0301(9) Uani 1.0 4 d . . .
C19 C 0.3029(4) 0.9281(3) 0.3012(3) 0.0320(9) Uani 1.0 4 d . . .
C20 C 0.3446(3) 0.8331(3) 0.3354(3) 0.0275(8) Uani 1.0 4 d . . .
H2 H 0.5228 0.4781 0.6081 0.0291 Uiso 1.0 4 calc R . .
H5 H 0.4366 0.8310 0.5495 0.0292 Uiso 1.0 4 calc R . .
H11 H 0.7553 0.2481 0.4569 0.0412 Uiso 1.0 4 calc R . .
H12 H 0.5982 0.1401 0.4528 0.0434 Uiso 1.0 4 calc R . .
H13 H 0.4203 0.2109 0.4305 0.0421 Uiso 1.0 4 calc R . .
H17 H 0.5344 1.0614 0.3009 0.0340 Uiso 1.0 4 calc R . .
H18 H 0.3435 1.0758 0.2640 0.0361 Uiso 1.0 4 calc R . .
H19 H 0.2255 0.9349 0.2867 0.0384 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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
Br1 C10 1.888(4) yes . .
Br2 C14 1.894(4) yes . .
Br3 C16 1.883(4) yes . .
Br4 C20 1.887(4) yes . .
O1 C1 1.370(4) yes . .
O1 C9 1.385(4) yes . .
O2 C6 1.373(4) yes . .
O2 C15 1.393(4) yes . .
N1 C7 1.144(5) yes . .
N2 C8 1.144(5) yes . .
C1 C2 1.372(5) yes . .
C1 C6 1.401(5) yes . .
C2 C3 1.399(5) yes . .
C3 C4 1.400(5) yes . .
C3 C7 1.445(5) yes . .
C4 C5 1.394(5) yes . .
C4 C8 1.441(5) yes . .
C5 C6 1.380(5) yes . .
C9 C10 1.382(6) yes . .
C9 C14 1.386(6) yes . .
C10 C11 1.387(5) yes . .
C11 C12 1.380(6) yes . .
C12 C13 1.382(6) yes . .
C13 C14 1.395(5) yes . .
C15 C16 1.390(5) yes . .
C15 C20 1.382(6) yes . .
C16 C17 1.393(5) yes . .
C17 C18 1.390(6) yes . .
C18 C19 1.365(6) yes . .
C19 C20 1.391(6) yes . .
C2 H2 0.950 no . .
C5 H5 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 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 O1 C9 117.4(3) yes . . .
C6 O2 C15 118.8(3) yes . . .
O1 C1 C2 124.2(3) yes . . .
O1 C1 C6 115.0(3) yes . . .
C2 C1 C6 120.8(3) yes . . .
C1 C2 C3 119.6(3) yes . . .
C2 C3 C4 119.8(3) yes . . .
C2 C3 C7 118.7(3) yes . . .
C4 C3 C7 121.5(3) yes . . .
C3 C4 C5 120.1(3) yes . . .
C3 C4 C8 120.4(3) yes . . .
C5 C4 C8 119.6(4) yes . . .
C4 C5 C6 119.7(4) yes . . .
O2 C6 C1 115.4(3) yes . . .
O2 C6 C5 124.6(3) yes . . .
C1 C6 C5 120.0(3) yes . . .
N1 C7 C3 177.9(4) yes . . .
N2 C8 C4 179.1(4) yes . . .
O1 C9 C10 120.0(4) yes . . .
O1 C9 C14 120.9(4) yes . . .
C10 C9 C14 119.0(4) yes . . .
Br1 C10 C9 120.1(3) yes . . .
Br1 C10 C11 118.8(3) yes . . .
C9 C10 C11 121.1(4) yes . . .
C10 C11 C12 119.1(4) yes . . .
C11 C12 C13 120.9(4) yes . . .
C12 C13 C14 119.2(4) yes . . .
Br2 C14 C9 119.3(3) yes . . .
Br2 C14 C13 120.1(3) yes . . .
C9 C14 C13 120.6(4) yes . . .
O2 C15 C16 119.1(4) yes . . .
O2 C15 C20 121.1(3) yes . . .
C16 C15 C20 119.5(3) yes . . .
Br3 C16 C15 119.8(3) yes . . .
Br3 C16 C17 119.8(3) yes . . .
C15 C16 C17 120.4(4) yes . . .
C16 C17 C18 119.1(4) yes . . .
C17 C18 C19 120.6(4) yes . . .
C18 C19 C20 120.3(4) yes . . .
Br4 C20 C15 119.5(3) yes . . .
Br4 C20 C19 120.4(3) yes . . .
C15 C20 C19 120.0(4) yes . . .
C1 C2 H2 120.195 no . . .
C3 C2 H2 120.191 no . . .
C4 C5 H5 120.128 no . . .
C6 C5 H5 120.141 no . . .
C10 C11 H11 120.439 no . . .
C12 C11 H11 120.437 no . . .
C11 C12 H12 119.528 no . . .
C13 C12 H12 119.543 no . . .
C12 C13 H13 120.396 no . . .
C14 C13 H13 120.413 no . . .
C16 C17 H17 120.466 no . . .
C18 C17 H17 120.459 no . . .
C17 C18 H18 119.696 no . . .
C19 C18 H18 119.684 no . . .
C18 C19 H19 119.832 no . . .
C20 C19 H19 119.832 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 O1 C9 C10 -104.4(4) no . . . .
C1 O1 C9 C14 79.9(4) no . . . .
C9 O1 C1 C2 10.1(5) no . . . .
C9 O1 C1 C6 -170.5(3) no . . . .
C6 O2 C15 C16 103.3(4) no . . . .
C6 O2 C15 C20 -82.3(4) no . . . .
C15 O2 C6 C1 167.1(3) no . . . .
C15 O2 C6 C5 -13.1(5) no . . . .
O1 C1 C2 C3 179.8(3) no . . . .
O1 C1 C6 O2 1.5(5) no . . . .
O1 C1 C6 C5 -178.3(3) no . . . .
C2 C1 C6 O2 -179.1(3) no . . . .
C2 C1 C6 C5 1.1(5) no . . . .
C6 C1 C2 C3 0.4(5) no . . . .
C1 C2 C3 C4 -1.9(5) no . . . .
C1 C2 C3 C7 176.8(3) no . . . .
C2 C3 C4 C5 1.8(5) no . . . .
C2 C3 C4 C8 -178.8(3) no . . . .
C7 C3 C4 C5 -176.8(3) no . . . .
C7 C3 C4 C8 2.5(5) no . . . .
C3 C4 C5 C6 -0.3(5) no . . . .
C8 C4 C5 C6 -179.7(3) no . . . .
C4 C5 C6 O2 179.0(3) no . . . .
C4 C5 C6 C1 -1.1(5) no . . . .
O1 C9 C10 Br1 1.2(4) no . . . .
O1 C9 C10 C11 -178.0(3) no . . . .
O1 C9 C14 Br2 -1.4(5) no . . . .
O1 C9 C14 C13 178.9(3) no . . . .
C10 C9 C14 Br2 -177.1(3) no . . . .
C10 C9 C14 C13 3.2(5) no . . . .
C14 C9 C10 Br1 176.9(3) no . . . .
C14 C9 C10 C11 -2.3(5) no . . . .
Br1 C10 C11 C12 -179.3(2) no . . . .
C9 C10 C11 C12 -0.1(5) no . . . .
C10 C11 C12 C13 1.7(5) no . . . .
C11 C12 C13 C14 -0.7(6) no . . . .
C12 C13 C14 Br2 178.5(3) no . . . .
C12 C13 C14 C9 -1.7(5) no . . . .
O2 C15 C16 Br3 -7.3(4) no . . . .
O2 C15 C16 C17 173.6(3) no . . . .
O2 C15 C20 Br4 3.3(5) no . . . .
O2 C15 C20 C19 -175.9(3) no . . . .
C16 C15 C20 Br4 177.6(3) no . . . .
C16 C15 C20 C19 -1.6(5) no . . . .
C20 C15 C16 Br3 178.3(3) no . . . .
C20 C15 C16 C17 -0.9(5) no . . . .
Br3 C16 C17 C18 -176.85(19) no . . . .
C15 C16 C17 C18 2.3(5) no . . . .
C16 C17 C18 C19 -1.3(5) no . . . .
C17 C18 C19 C20 -1.1(5) no . . . .
C18 C19 C20 Br4 -176.6(3) no . . . .
C18 C19 C20 C15 2.6(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
Br1 O1 3.052(3) no . .
Br2 O1 3.058(3) no . .
Br2 C1 3.374(4) no . .
Br3 O2 3.039(3) no . .
Br4 O2 3.067(3) no . .
Br4 C6 3.426(4) no . .
O1 O2 2.569(4) no . .
N1 C2 3.469(5) no . .
N1 C4 3.541(5) no . .
N2 C3 3.514(5) no . .
N2 C5 3.485(5) no . .
C1 C4 2.773(5) no . .
C1 C10 3.311(5) no . .
C1 C14 3.134(5) no . .
C2 C5 2.794(5) no . .
C2 C9 2.789(5) no . .
C2 C10 3.546(5) no . .
C2 C14 3.335(5) no . .
C3 C6 2.780(5) no . .
C5 C15 2.842(5) no . .
C5 C16 3.568(5) no . .
C5 C20 3.452(5) no . .
C6 C16 3.325(5) no . .
C6 C20 3.184(5) no . .
C7 C8 2.884(5) no . .
C9 C12 2.774(5) no . .
C10 C13 2.766(6) no . .
C11 C14 2.772(6) no . .
C15 C18 2.772(5) no . .
C16 C19 2.762(6) no . .
C17 C20 2.775(6) no . .
Br1 N1 3.475(4) no . 4_664
Br1 C19 3.595(4) no . 3_645
Br2 N1 3.328(4) no . 4_564
Br3 C3 3.532(4) no . 2_566
Br3 C4 3.534(4) no . 2_566
O1 C17 3.220(4) no . 3_645
O1 C18 3.007(4) no . 3_645
N1 Br1 3.475(4) no . 4_665
N1 Br2 3.328(4) no . 4_565
N2 C2 3.384(5) no . 3_656
N2 C10 3.588(5) no . 3_656
N2 C11 3.558(5) no . 3_656
N2 C18 3.520(6) no . 4_575
C2 N2 3.384(5) no . 3_646
C3 Br3 3.532(4) no . 2_466
C4 Br3 3.534(4) no . 2_466
C9 C17 3.479(5) no . 3_645
C9 C18 3.258(5) no . 3_645
C9 C19 3.538(5) no . 3_645
C10 N2 3.588(5) no . 3_646
C10 C18 3.557(5) no . 3_645
C10 C19 3.363(5) no . 3_645
C11 N2 3.558(5) no . 3_646
C12 C17 3.477(6) no . 1_545
C17 O1 3.220(4) no . 3_655
C17 C9 3.479(5) no . 3_655
C17 C12 3.477(6) no . 1_565
C18 O1 3.007(4) no . 3_655
C18 N2 3.520(6) no . 4_574
C18 C9 3.258(5) no . 3_655
C18 C10 3.557(5) no . 3_655
C19 Br1 3.595(4) no . 3_655
C19 C9 3.538(5) no . 3_655
C19 C10 3.363(5) no . 3_655
Br1 H11 2.9017 no . .
Br2 H13 2.9429 no . .
Br3 H17 2.9258 no . .
Br4 H19 2.9328 no . .
O1 H2 2.6392 no . .
O2 H5 2.6551 no . .
N1 H2 3.4170 no . .
N2 H5 3.4449 no . .
C1 H5 3.2688 no . .
C3 H5 3.2789 no . .
C4 H2 3.2803 no . .
C6 H2 3.2694 no . .
C7 H2 2.6100 no . .
C8 H5 2.6178 no . .
C9 H2 2.5043 no . .
C9 H11 3.2684 no . .
C9 H13 3.2724 no . .
C10 H2 3.0736 no . .
C10 H12 3.2442 no . .
C11 H13 3.2602 no . .
C13 H11 3.2604 no . .
C14 H2 2.9355 no . .
C14 H12 3.2526 no . .
C15 H5 2.5699 no . .
C15 H17 3.2734 no . .
C15 H19 3.2569 no . .
C16 H5 3.0890 no . .
C16 H18 3.2571 no . .
C17 H19 3.2496 no . .
C19 H17 3.2497 no . .
C20 H5 3.0973 no . .
C20 H18 3.2470 no . .
H11 H12 2.3299 no . .
H12 H13 2.3308 no . .
H17 H18 2.3424 no . .
H18 H19 2.3077 no . .
Br1 H5 3.0259 no . 2_566
Br1 H13 3.2218 no . 2_556
Br1 H18 3.5605 no . 3_645
Br1 H19 3.1951 no . 3_645
Br2 H11 3.0050 no . 2_456
Br2 H12 3.4525 no . 2_456
Br3 H12 3.3445 no . 1_565
O1 H17 3.2117 no . 3_645
O1 H18 2.8567 no . 3_645
O2 H17 3.3632 no . 3_645
O2 H18 3.3900 no . 3_645
N1 H5 3.2464 no . 3_646
N1 H12 3.1318 no . 3_656
N2 H2 2.5175 no . 3_656
N2 H18 2.8600 no . 4_575
N2 H19 3.1399 no . 4_575
C2 H19 3.0874 no . 2_566
C3 H19 3.2084 no . 2_566
C7 H19 3.3901 no . 2_566
C8 H2 3.3709 no . 3_656
C8 H18 3.4753 no . 4_575
C9 H18 3.4349 no . 3_645
C10 H19 3.4108 no . 3_645
C11 H13 3.2712 no . 2_556
C12 H17 2.8441 no . 1_545
C13 H11 3.1078 no . 2_456
C13 H17 3.1193 no . 1_545
C14 H11 3.3558 no . 2_456
C16 H12 3.3719 no . 1_565
C17 H12 2.9190 no . 1_565
C17 H13 3.1994 no . 1_565
C18 H13 3.2399 no . 1_565
H2 N2 2.5175 no . 3_646
H2 C8 3.3709 no . 3_646
H2 H19 3.0211 no . 2_566
H5 Br1 3.0259 no . 2_466
H5 N1 3.2464 no . 3_656
H11 Br2 3.0050 no . 2_556
H11 C13 3.1078 no . 2_556
H11 C14 3.3558 no . 2_556
H11 H13 2.5459 no . 2_556
H12 Br2 3.4525 no . 2_556
H12 Br3 3.3445 no . 1_545
H12 N1 3.1318 no . 3_646
H12 C16 3.3719 no . 1_545
H12 C17 2.9190 no . 1_545
H12 H17 2.4108 no . 1_545
H13 Br1 3.2218 no . 2_456
H13 C11 3.2712 no . 2_456
H13 C17 3.1994 no . 1_545
H13 C18 3.2399 no . 1_545
H13 H11 2.5459 no . 2_456
H13 H17 2.9295 no . 1_545
H13 H18 2.9816 no . 1_545
H17 O1 3.2117 no . 3_655
H17 O2 3.3632 no . 3_655
H17 C12 2.8441 no . 1_565
H17 C13 3.1193 no . 1_565
H17 H12 2.4108 no . 1_565
H17 H13 2.9295 no . 1_565
H18 Br1 3.5605 no . 3_655
H18 O1 2.8567 no . 3_655
H18 O2 3.3900 no . 3_655
H18 N2 2.8600 no . 4_574
H18 C8 3.4753 no . 4_574
H18 C9 3.4349 no . 3_655
H18 H13 2.9816 no . 1_565
H19 Br1 3.1951 no . 3_655
H19 N2 3.1399 no . 4_574
H19 C2 3.0874 no . 2_466
H19 C3 3.2084 no . 2_466
H19 C7 3.3901 no . 2_466
H19 C10 3.4108 no . 3_655
H19 H2 3.0211 no . 2_466

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

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