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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NN-BisoQBPEN-110210

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

_chemical_formula_sum            'C34 H32 N6'
_chemical_formula_moiety         'C34 H32 N6'
_chemical_formula_weight         524.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.183(6)
_cell_length_b                   11.355(7)
_cell_length_c                   13.428(7)
_cell_angle_alpha                107.863(10)
_cell_angle_beta                 92.769(9)
_cell_angle_gamma                102.293(7)
_cell_volume                     1433.1(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5390
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      31.40
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556.00
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.999

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            11898
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_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             6333
_reflns_number_gt                5006
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1424
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         6331
_refine_ls_number_parameters     489
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0593P)²+0.3305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
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
N1 N 0.15183(12) 0.20163(11) 0.29058(10) 0.0304(3) Uani 1.0 2 d . . .
N2 N -0.14701(12) 0.25574(12) 0.14841(10) 0.0318(3) Uani 1.0 2 d . . .
N3 N 0.24554(14) -0.02969(13) 0.36948(12) 0.0422(4) Uani 1.0 2 d . . .
N4 N 0.44227(13) 0.36784(13) 0.21015(10) 0.0356(3) Uani 1.0 2 d . . .
N5 N -0.43670(13) 0.05498(13) 0.20353(11) 0.0403(4) Uani 1.0 2 d . . .
N6 N -0.20176(15) 0.49606(14) 0.04197(12) 0.0445(4) Uani 1.0 2 d . . .
C1 C 0.07112(15) 0.21978(15) 0.20507(12) 0.0320(4) Uani 1.0 2 d . . .
C2 C -0.06658(15) 0.23982(16) 0.23477(13) 0.0330(4) Uani 1.0 2 d . . .
C3 C 0.10246(16) 0.07214(15) 0.29487(14) 0.0353(4) Uani 1.0 2 d . . .
C4 C 0.16717(15) 0.05197(14) 0.39060(13) 0.0352(4) Uani 1.0 2 d . . .
C5 C 0.30413(19) -0.05383(18) 0.45262(17) 0.0495(5) Uani 1.0 2 d . . .
C6 C 0.28817(18) 0.00066(18) 0.55398(16) 0.0483(5) Uani 1.0 2 d . . .
C7 C 0.18405(19) 0.1511(2) 0.68357(16) 0.0515(5) Uani 1.0 2 d . . .
C8 C 0.1050(2) 0.2362(2) 0.70389(17) 0.0564(6) Uani 1.0 2 d . . .
C9 C 0.0403(2) 0.26118(19) 0.61965(17) 0.0522(5) Uani 1.0 2 d . . .
C10 C 0.05798(17) 0.20235(16) 0.51775(15) 0.0418(4) Uani 1.0 2 d . . .
C11 C 0.14255(15) 0.11549(15) 0.49451(13) 0.0361(4) Uani 1.0 2 d . . .
C12 C 0.20550(16) 0.08863(16) 0.57941(14) 0.0419(4) Uani 1.0 2 d . . .
C13 C 0.29599(15) 0.22247(14) 0.27555(13) 0.0321(4) Uani 1.0 2 d . . .
C14 C 0.36830(14) 0.35770(14) 0.28679(12) 0.0293(4) Uani 1.0 2 d . . .
C15 C 0.52491(16) 0.48391(16) 0.21998(14) 0.0397(4) Uani 1.0 2 d . . .
C16 C 0.53409(16) 0.59034(16) 0.30334(14) 0.0382(4) Uani 1.0 2 d . . .
C17 C 0.45746(16) 0.69180(15) 0.47466(13) 0.0369(4) Uani 1.0 2 d . . .
C18 C 0.37810(18) 0.68181(16) 0.55183(14) 0.0398(4) Uani 1.0 2 d . . .
C19 C 0.29237(18) 0.56359(16) 0.54387(14) 0.0399(4) Uani 1.0 2 d . . .
C20 C 0.28730(16) 0.45751(15) 0.45939(13) 0.0346(4) Uani 1.0 2 d . . .
C21 C 0.36730(14) 0.46473(13) 0.37710(12) 0.0288(3) Uani 1.0 2 d . . .
C22 C 0.45362(14) 0.58430(14) 0.38512(12) 0.0316(4) Uani 1.0 2 d . . .
C23 C -0.29253(15) 0.22414(15) 0.15780(13) 0.0334(4) Uani 1.0 2 d . . .
C24 C -0.35073(14) 0.08428(15) 0.13755(12) 0.0319(4) Uani 1.0 2 d . . .
C25 C -0.32233(18) -0.00779(17) 0.05210(14) 0.0423(4) Uani 1.0 2 d . . .
C26 C -0.38520(19) -0.13461(18) 0.03291(15) 0.0477(5) Uani 1.0 2 d . . .
C27 C -0.47519(18) -0.16553(17) 0.09990(14) 0.0452(5) Uani 1.0 2 d . . .
C28 C -0.49773(18) -0.06863(18) 0.18268(15) 0.0457(5) Uani 1.0 2 d . . .
C29 C -0.10745(17) 0.38594(16) 0.14482(14) 0.0370(4) Uani 1.0 2 d . . .
C30 C -0.15399(15) 0.39428(15) 0.03861(13) 0.0345(4) Uani 1.0 2 d . . .
C31 C -0.14375(17) 0.30218(17) -0.05459(14) 0.0402(4) Uani 1.0 2 d . . .
C32 C -0.18519(18) 0.3152(2) -0.14945(15) 0.0469(5) Uani 1.0 2 d . . .
C33 C -0.23379(18) 0.4210(2) -0.14748(16) 0.0484(5) Uani 1.0 2 d . . .
C34 C -0.2400(2) 0.5067(2) -0.05155(16) 0.0515(5) Uani 1.0 2 d . . .
H1 H 0.0577(18) 0.1449(18) 0.1354(14) 0.045(5) Uiso 1.0 2 d . . .
H2 H 0.1247(17) 0.2979(16) 0.1916(13) 0.036(5) Uiso 1.0 2 d . . .
H3 H -0.1178(17) 0.1621(16) 0.2483(13) 0.035(5) Uiso 1.0 2 d . . .
H4 H -0.0542(19) 0.3161(19) 0.3034(15) 0.048(5) Uiso 1.0 2 d . . .
H5 H -0.001(2) 0.0544(18) 0.2957(14) 0.048(5) Uiso 1.0 2 d . . .
H6 H 0.1218(17) 0.0078(17) 0.2301(14) 0.039(5) Uiso 1.0 2 d . . .
H7 H 0.361(2) -0.1176(19) 0.4321(15) 0.056(6) Uiso 1.0 2 d . . .
H8 H 0.329(2) -0.0213(18) 0.6115(15) 0.052(6) Uiso 1.0 2 d . . .
H9 H 0.2265(19) 0.1289(18) 0.7396(15) 0.049(6) Uiso 1.0 2 d . . .
H10 H 0.092(3) 0.282(2) 0.7750(18) 0.065(7) Uiso 1.0 2 d . . .
H11 H -0.019(2) 0.323(2) 0.6315(15) 0.057(6) Uiso 1.0 2 d . . .
H12 H 0.0109(17) 0.2193(16) 0.4581(13) 0.033(5) Uiso 1.0 2 d . . .
H13 H 0.3440(17) 0.1993(16) 0.3302(13) 0.034(5) Uiso 1.0 2 d . . .
H14 H 0.3095(17) 0.1648(17) 0.2060(14) 0.037(5) Uiso 1.0 2 d . . .
H15 H 0.579(2) 0.4846(18) 0.1592(15) 0.054(6) Uiso 1.0 2 d . . .
H16 H 0.5943(18) 0.6716(17) 0.3065(13) 0.043(5) Uiso 1.0 2 d . . .
H17 H 0.5201(17) 0.7740(17) 0.4808(13) 0.038(5) Uiso 1.0 2 d . . .
H18 H 0.3839(19) 0.7585(19) 0.6149(15) 0.051(6) Uiso 1.0 2 d . . .
H19 H 0.235(2) 0.5563(19) 0.6028(16) 0.056(6) Uiso 1.0 2 d . . .
H20 H 0.2269(18) 0.3759(18) 0.4556(13) 0.042(5) Uiso 1.0 2 d . . .
H21 H -0.3112(17) 0.2764(16) 0.2304(14) 0.038(5) Uiso 1.0 2 d . . .
H22 H -0.3375(17) 0.2519(16) 0.1051(13) 0.038(5) Uiso 1.0 2 d . . .
H23 H -0.2582(19) 0.0181(18) 0.0048(15) 0.049(6) Uiso 1.0 2 d . . .
H24 H -0.366(2) -0.201(2) -0.0274(17) 0.063(7) Uiso 1.0 2 d . . .
H25 H -0.522(2) -0.2560(19) 0.0910(15) 0.055(6) Uiso 1.0 2 d . . .
H26 H -0.565(2) -0.0877(19) 0.2308(16) 0.058(6) Uiso 1.0 2 d . . .
H27 H -0.007(2) 0.4120(17) 0.1563(14) 0.046(5) Uiso 1.0 2 d . . .
H28 H -0.1406(19) 0.4510(19) 0.2027(15) 0.050(6) Uiso 1.0 2 d . . .
H29 H -0.1067(19) 0.2334(19) -0.0519(15) 0.050(6) Uiso 1.0 2 d . . .
H30 H -0.1791(19) 0.2536(18) -0.2128(15) 0.045(6) Uiso 1.0 2 d . . .
H31 H -0.263(2) 0.4323(18) -0.2110(16) 0.051(6) Uiso 1.0 2 d . . .
H32 H -0.275(2) 0.5861(19) -0.0408(15) 0.054(6) Uiso 1.0 2 d . . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.471(3) yes . .
N1 C3 1.469(3) yes . .
N1 C13 1.470(3) yes . .
N2 C2 1.466(3) yes . .
N2 C23 1.470(2) yes . .
N2 C29 1.464(3) yes . .
N3 C4 1.324(3) yes . .
N3 C5 1.368(3) yes . .
N4 C14 1.323(3) yes . .
N4 C15 1.369(3) yes . .
N5 C24 1.339(3) yes . .
N5 C28 1.344(3) yes . .
N6 C30 1.336(3) yes . .
N6 C34 1.345(3) yes . .
C1 C2 1.520(3) yes . .
C3 C4 1.517(3) yes . .
C4 C11 1.422(3) yes . .
C5 C6 1.345(3) yes . .
C6 C12 1.414(3) yes . .
C7 C8 1.359(4) yes . .
C7 C12 1.412(3) yes . .
C8 C9 1.414(4) yes . .
C9 C10 1.366(3) yes . .
C10 C11 1.418(3) yes . .
C11 C12 1.425(3) yes . .
C13 C14 1.513(3) yes . .
C14 C21 1.432(2) yes . .
C15 C16 1.354(3) yes . .
C16 C22 1.411(3) yes . .
C17 C18 1.362(3) yes . .
C17 C22 1.418(2) yes . .
C18 C19 1.407(3) yes . .
C19 C20 1.367(3) yes . .
C20 C21 1.416(3) yes . .
C21 C22 1.421(3) yes . .
C23 C24 1.505(3) yes . .
C24 C25 1.385(3) yes . .
C25 C26 1.383(3) yes . .
C26 C27 1.382(3) yes . .
C27 C28 1.371(3) yes . .
C29 C30 1.518(3) yes . .
C30 C31 1.388(3) yes . .
C31 C32 1.383(3) yes . .
C32 C33 1.387(4) yes . .
C33 C34 1.369(3) yes . .
C1 H1 1.033(17) no . .
C1 H2 1.009(18) no . .
C2 H3 0.998(19) no . .
C2 H4 1.033(17) no . .
C3 H5 1.03(2) no . .
C3 H6 1.009(17) no . .
C5 H7 1.01(3) no . .
C6 H8 0.98(3) no . .
C7 H9 0.97(3) no . .
C8 H10 0.97(3) no . .
C9 H11 1.00(3) no . .
C10 H12 1.003(19) no . .
C13 H13 0.99(2) no . .
C13 H14 0.998(17) no . .
C15 H15 1.01(2) no . .
C16 H16 0.981(18) no . .
C17 H17 0.989(17) no . .
C18 H18 1.000(18) no . .
C19 H19 1.02(3) no . .
C20 H20 0.983(18) no . .
C23 H21 1.025(17) no . .
C23 H22 0.99(2) no . .
C25 H23 1.00(2) no . .
C26 H24 0.98(2) no . .
C27 H25 1.00(2) no . .
C28 H26 1.00(3) no . .
C29 H27 0.99(2) no . .
C29 H28 1.021(19) no . .
C31 H29 0.95(3) no . .
C32 H30 0.935(18) no . .
C33 H31 0.94(3) no . .
C34 H32 1.01(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C3 109.98(12) yes . . .
C1 N1 C13 111.13(14) yes . . .
C3 N1 C13 109.38(13) yes . . .
C2 N2 C23 111.36(14) yes . . .
C2 N2 C29 111.46(12) yes . . .
C23 N2 C29 109.12(14) yes . . .
C4 N3 C5 117.53(16) yes . . .
C14 N4 C15 118.58(13) yes . . .
C24 N5 C28 117.29(15) yes . . .
C30 N6 C34 116.26(16) yes . . .
N1 C1 C2 111.95(14) yes . . .
N2 C2 C1 111.51(15) yes . . .
N1 C3 C4 113.10(12) yes . . .
N3 C4 C3 114.97(15) yes . . .
N3 C4 C11 123.31(18) yes . . .
C3 C4 C11 121.71(16) yes . . .
N3 C5 C6 124.3(2) yes . . .
C5 C6 C12 119.7(2) yes . . .
C8 C7 C12 121.2(3) yes . . .
C7 C8 C9 119.8(2) yes . . .
C8 C9 C10 120.8(2) yes . . .
C9 C10 C11 120.5(2) yes . . .
C4 C11 C10 123.67(18) yes . . .
C4 C11 C12 117.77(17) yes . . .
C10 C11 C12 118.55(16) yes . . .
C6 C12 C7 123.5(2) yes . . .
C6 C12 C11 117.42(17) yes . . .
C7 C12 C11 119.11(18) yes . . .
N1 C13 C14 116.07(14) yes . . .
N4 C14 C13 114.26(13) yes . . .
N4 C14 C21 122.37(14) yes . . .
C13 C14 C21 123.14(15) yes . . .
N4 C15 C16 123.72(17) yes . . .
C15 C16 C22 119.39(16) yes . . .
C18 C17 C22 120.69(15) yes . . .
C17 C18 C19 119.99(15) yes . . .
C18 C19 C20 120.96(18) yes . . .
C19 C20 C21 120.56(15) yes . . .
C14 C21 C20 123.74(14) yes . . .
C14 C21 C22 117.84(15) yes . . .
C20 C21 C22 118.41(13) yes . . .
C16 C22 C17 122.58(15) yes . . .
C16 C22 C21 118.04(13) yes . . .
C17 C22 C21 119.38(15) yes . . .
N2 C23 C24 113.53(14) yes . . .
N5 C24 C23 116.07(14) yes . . .
N5 C24 C25 122.27(16) yes . . .
C23 C24 C25 121.57(16) yes . . .
C24 C25 C26 119.41(18) yes . . .
C25 C26 C27 118.70(17) yes . . .
C26 C27 C28 118.25(18) yes . . .
N5 C28 C27 124.08(19) yes . . .
N2 C29 C30 112.04(12) yes . . .
N6 C30 C29 115.53(14) yes . . .
N6 C30 C31 123.43(18) yes . . .
C29 C30 C31 121.03(18) yes . . .
C30 C31 C32 118.9(2) yes . . .
C31 C32 C33 118.46(18) yes . . .
C32 C33 C34 118.3(3) yes . . .
N6 C34 C33 124.6(3) yes . . .
N1 C1 H1 112.6(13) no . . .
N1 C1 H2 106.5(10) no . . .
C2 C1 H1 109.1(11) no . . .
C2 C1 H2 109.7(11) no . . .
H1 C1 H2 106.9(15) no . . .
N2 C2 H3 106.8(10) no . . .
N2 C2 H4 112.0(13) no . . .
C1 C2 H3 108.5(11) no . . .
C1 C2 H4 109.7(11) no . . .
H3 C2 H4 108.1(15) no . . .
N1 C3 H5 108.8(12) no . . .
N1 C3 H6 110.0(12) no . . .
C4 C3 H5 109.1(12) no . . .
C4 C3 H6 107.8(12) no . . .
H5 C3 H6 108.0(13) no . . .
N3 C5 H7 114.3(12) no . . .
C6 C5 H7 121.4(12) no . . .
C5 C6 H8 122.1(12) no . . .
C12 C6 H8 118.2(12) no . . .
C8 C7 H9 121.8(12) no . . .
C12 C7 H9 117.0(12) no . . .
C7 C8 H10 122.3(16) no . . .
C9 C8 H10 117.8(16) no . . .
C8 C9 H11 122.1(12) no . . .
C10 C9 H11 117.0(12) no . . .
C9 C10 H12 120.6(10) no . . .
C11 C10 H12 118.9(10) no . . .
N1 C13 H13 107.9(10) no . . .
N1 C13 H14 111.1(9) no . . .
C14 C13 H13 106.0(9) no . . .
C14 C13 H14 108.8(11) no . . .
H13 C13 H14 106.4(16) no . . .
N4 C15 H15 114.4(10) no . . .
C16 C15 H15 121.9(10) no . . .
C15 C16 H16 120.7(10) no . . .
C22 C16 H16 119.9(10) no . . .
C18 C17 H17 120.4(10) no . . .
C22 C17 H17 118.9(10) no . . .
C17 C18 H18 119.2(12) no . . .
C19 C18 H18 120.7(12) no . . .
C18 C19 H19 119.6(10) no . . .
C20 C19 H19 119.4(10) no . . .
C19 C20 H20 119.6(10) no . . .
C21 C20 H20 119.9(10) no . . .
N2 C23 H21 110.2(9) no . . .
N2 C23 H22 106.1(11) no . . .
C24 C23 H21 110.3(11) no . . .
C24 C23 H22 109.5(9) no . . .
H21 C23 H22 107.0(15) no . . .
C24 C25 H23 119.7(11) no . . .
C26 C25 H23 120.9(11) no . . .
C25 C26 H24 120.4(14) no . . .
C27 C26 H24 120.9(14) no . . .
C26 C27 H25 122.2(12) no . . .
C28 C27 H25 119.5(12) no . . .
N5 C28 H26 115.8(11) no . . .
C27 C28 H26 120.1(11) no . . .
N2 C29 H27 107.2(13) no . . .
N2 C29 H28 113.9(13) no . . .
C30 C29 H27 108.1(12) no . . .
C30 C29 H28 108.9(13) no . . .
H27 C29 H28 106.5(14) no . . .
C30 C31 H29 119.5(11) no . . .
C32 C31 H29 121.6(11) no . . .
C31 C32 H30 119.7(15) no . . .
C33 C32 H30 121.8(15) no . . .
C32 C33 H31 120.4(12) no . . .
C34 C33 H31 121.3(12) no . . .
N6 C34 H32 110.3(11) no . . .
C33 C34 H32 125.0(11) no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C3 C4 -171.78(12) no . . . .
C3 N1 C1 C2 76.53(15) no . . . .
C1 N1 C13 C14 67.78(15) no . . . .
C13 N1 C1 C2 -162.19(10) no . . . .
C3 N1 C13 C14 -170.59(12) no . . . .
C13 N1 C3 C4 65.90(16) no . . . .
C2 N2 C23 C24 -69.66(15) no . . . .
C23 N2 C2 C1 157.23(11) no . . . .
C2 N2 C29 C30 161.33(12) no . . . .
C29 N2 C2 C1 -80.66(15) no . . . .
C23 N2 C29 C30 -75.28(16) no . . . .
C29 N2 C23 C24 166.89(12) no . . . .
C4 N3 C5 C6 -0.6(3) no . . . .
C5 N3 C4 C3 -178.55(13) no . . . .
C5 N3 C4 C11 0.5(2) no . . . .
C14 N4 C15 C16 -1.1(3) no . . . .
C15 N4 C14 C13 -171.84(14) no . . . .
C15 N4 C14 C21 2.8(3) no . . . .
C24 N5 C28 C27 1.3(3) no . . . .
C28 N5 C24 C23 175.26(14) no . . . .
C28 N5 C24 C25 -1.3(3) no . . . .
C30 N6 C34 C33 0.5(3) no . . . .
C34 N6 C30 C29 178.24(13) no . . . .
C34 N6 C30 C31 -0.5(3) no . . . .
N1 C1 C2 N2 -179.08(11) no . . . .
N1 C3 C4 N3 -113.77(14) no . . . .
N1 C3 C4 C11 67.14(18) no . . . .
N3 C4 C11 C10 -179.52(13) no . . . .
N3 C4 C11 C12 -0.3(2) no . . . .
C3 C4 C11 C10 -0.5(3) no . . . .
C3 C4 C11 C12 178.72(12) no . . . .
N3 C5 C6 C12 0.4(3) no . . . .
C5 C6 C12 C7 -179.42(15) no . . . .
C5 C6 C12 C11 -0.1(3) no . . . .
C8 C7 C12 C6 179.13(16) no . . . .
C8 C7 C12 C11 -0.2(3) no . . . .
C12 C7 C8 C9 1.4(3) no . . . .
C7 C8 C9 C10 -1.1(3) no . . . .
C8 C9 C10 C11 -0.5(3) no . . . .
C9 C10 C11 C4 -179.14(15) no . . . .
C9 C10 C11 C12 1.6(3) no . . . .
C4 C11 C12 C6 0.1(2) no . . . .
C4 C11 C12 C7 179.40(12) no . . . .
C10 C11 C12 C6 179.34(13) no . . . .
C10 C11 C12 C7 -1.3(2) no . . . .
N1 C13 C14 N4 -132.57(14) no . . . .
N1 C13 C14 C21 52.9(2) no . . . .
N4 C14 C21 C20 178.72(14) no . . . .
N4 C14 C21 C22 -2.5(3) no . . . .
C13 C14 C21 C20 -7.2(3) no . . . .
C13 C14 C21 C22 171.64(13) no . . . .
N4 C15 C16 C22 -0.9(3) no . . . .
C15 C16 C22 C17 -179.81(16) no . . . .
C15 C16 C22 C21 1.1(3) no . . . .
C18 C17 C22 C16 -179.99(16) no . . . .
C18 C17 C22 C21 -0.9(3) no . . . .
C22 C17 C18 C19 0.8(3) no . . . .
C17 C18 C19 C20 0.1(3) no . . . .
C18 C19 C20 C21 -0.8(3) no . . . .
C19 C20 C21 C14 179.41(16) no . . . .
C19 C20 C21 C22 0.6(3) no . . . .
C14 C21 C22 C16 0.5(3) no . . . .
C14 C21 C22 C17 -178.63(14) no . . . .
C20 C21 C22 C16 179.32(14) no . . . .
C20 C21 C22 C17 0.2(3) no . . . .
N2 C23 C24 N5 137.25(14) no . . . .
N2 C23 C24 C25 -46.2(2) no . . . .
N5 C24 C25 C26 0.6(3) no . . . .
C23 C24 C25 C26 -175.79(14) no . . . .
C24 C25 C26 C27 0.2(3) no . . . .
C25 C26 C27 C28 -0.1(3) no . . . .
C26 C27 C28 N5 -0.6(3) no . . . .
N2 C29 C30 N6 139.48(14) no . . . .
N2 C29 C30 C31 -41.8(2) no . . . .
N6 C30 C31 C32 -0.2(3) no . . . .
C29 C30 C31 C32 -178.82(13) no . . . .
C30 C31 C32 C33 0.8(3) no . . . .
C31 C32 C33 C34 -0.8(3) no . . . .
C32 C33 C34 N6 0.2(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
N1 N3 3.407(3) no . .
N1 N4 3.558(3) no . .
N1 C10 3.239(3) no . .
N1 C11 3.177(3) no . .
N1 C20 3.071(3) no . .
N1 C21 3.150(3) no . .
N2 N5 3.582(3) no . .
N2 N6 3.573(3) no . .
N2 C25 2.990(3) no . .
N2 C31 2.931(3) no . .
N3 C12 2.818(3) no . .
N3 C13 3.421(3) no . .
N4 C22 2.808(3) no . .
N5 C26 2.780(3) no . .
N6 C32 2.794(3) no . .
C1 C14 3.070(3) no . .
C1 C29 3.127(3) no . .
C2 C3 3.073(3) no . .
C2 C24 3.040(3) no . .
C2 C25 3.569(3) no . .
C3 C10 3.008(3) no . .
C4 C6 2.739(4) no . .
C4 C13 2.967(3) no . .
C5 C11 2.737(3) no . .
C7 C10 2.789(4) no . .
C8 C11 2.809(3) no . .
C9 C12 2.793(4) no . .
C13 C20 3.050(3) no . .
C14 C16 2.754(3) no . .
C15 C21 2.745(3) no . .
C17 C20 2.791(3) no . .
C18 C21 2.812(3) no . .
C19 C22 2.789(3) no . .
C23 C30 3.040(3) no . .
C23 C31 3.551(3) no . .
C24 C27 2.727(3) no . .
C25 C28 2.695(3) no . .
C30 C33 2.715(4) no . .
C31 C34 2.696(4) no . .
N3 C9 3.525(3) no . 2_556
N3 C32 3.566(3) no . 2_555
N4 C23 3.436(3) no . 1_655
N4 C26 3.444(3) no . 2_555
C3 C7 3.522(3) no . 2_556
C7 C3 3.522(3) no . 2_556
C7 C16 3.596(3) no . 2_666
C9 N3 3.525(3) no . 2_556
C11 C11 3.516(3) no . 2_556
C14 C18 3.481(3) no . 2_666
C15 C33 3.554(4) no . 2_565
C16 C7 3.596(3) no . 2_666
C16 C33 3.577(4) no . 2_565
C18 C14 3.481(3) no . 2_666
C20 C22 3.486(3) no . 2_666
C22 C20 3.486(3) no . 2_666
C23 N4 3.436(3) no . 1_455
C26 N4 3.444(3) no . 2_555
C32 N3 3.566(3) no . 2_555
C33 C15 3.554(4) no . 2_565
C33 C16 3.577(4) no . 2_565
N1 H3 2.689(17) no . .
N1 H4 2.68(3) no . .
N1 H12 2.705(18) no . .
N1 H20 2.432(15) no . .
N2 H1 2.64(2) no . .
N2 H2 2.708(17) no . .
N2 H23 2.753(16) no . .
N2 H29 2.68(2) no . .
N3 H5 3.09(3) no . .
N3 H6 2.40(2) no . .
N3 H8 3.29(2) no . .
N3 H13 2.797(19) no . .
N3 H14 3.55(2) no . .
N4 H2 3.140(17) no . .
N4 H13 2.915(19) no . .
N4 H14 2.395(18) no . .
N4 H16 3.281(17) no . .
N5 H3 3.173(16) no . .
N5 H21 2.473(17) no . .
N5 H22 2.96(2) no . .
N5 H23 3.27(2) no . .
N5 H25 3.29(2) no . .
N6 H22 3.199(19) no . .
N6 H27 2.93(3) no . .
N6 H28 2.45(3) no . .
N6 H29 3.23(2) no . .
N6 H31 3.25(2) no . .
C1 H5 2.54(3) no . .
C1 H6 2.68(2) no . .
C1 H12 3.483(18) no . .
C1 H13 3.266(19) no . .
C1 H14 2.633(19) no . .
C1 H20 3.407(16) no . .
C1 H27 2.72(3) no . .
C2 H5 2.67(3) no . .
C2 H6 3.56(2) no . .
C2 H12 3.154(19) no . .
C2 H21 2.612(18) no . .
C2 H22 3.242(19) no . .
C2 H23 3.498(16) no . .
C2 H27 2.47(3) no . .
C2 H28 2.81(3) no . .
C3 H1 2.57(3) no . .
C3 H2 3.24(2) no . .
C3 H3 2.77(2) no . .
C3 H4 3.46(3) no . .
C3 H12 2.660(17) no . .
C3 H13 2.513(16) no . .
C3 H14 2.654(18) no . .
C3 H20 3.386(16) no . .
C4 H7 3.18(3) no . .
C4 H12 2.708(18) no . .
C4 H13 2.528(18) no . .
C4 H14 3.37(2) no . .
C4 H20 3.418(19) no . .
C6 H9 2.653(19) no . .
C7 H8 2.68(3) no . .
C7 H11 3.31(3) no . .
C8 H12 3.329(18) no . .
C9 H9 3.29(3) no . .
C9 H19 3.59(2) no . .
C9 H20 3.36(2) no . .
C10 H5 2.898(17) no . .
C10 H10 3.27(3) no . .
C10 H20 2.69(2) no . .
C11 H5 2.794(19) no . .
C11 H6 3.362(18) no . .
C11 H8 3.31(3) no . .
C11 H9 3.31(2) no . .
C11 H11 3.30(3) no . .
C11 H13 3.298(18) no . .
C11 H20 3.11(2) no . .
C12 H7 3.31(2) no . .
C12 H10 3.30(3) no . .
C12 H12 3.35(2) no . .
C13 H1 2.800(18) no . .
C13 H2 2.47(2) no . .
C13 H5 3.288(19) no . .
C13 H6 2.569(17) no . .
C13 H20 2.734(17) no . .
C14 H2 2.587(17) no . .
C14 H15 3.19(2) no . .
C14 H20 2.722(19) no . .
C16 H17 2.675(16) no . .
C17 H16 2.686(19) no . .
C17 H19 3.32(3) no . .
C18 H20 3.299(17) no . .
C19 H17 3.297(18) no . .
C20 H12 3.459(16) no . .
C20 H13 3.105(17) no . .
C20 H18 3.317(18) no . .
C21 H2 3.227(15) no . .
C21 H13 2.838(18) no . .
C21 H14 3.382(16) no . .
C21 H16 3.321(19) no . .
C21 H17 3.340(16) no . .
C21 H19 3.34(2) no . .
C22 H15 3.32(2) no . .
C22 H18 3.317(19) no . .
C22 H20 3.330(19) no . .
C23 H3 2.45(2) no . .
C23 H4 2.831(18) no . .
C23 H23 2.699(18) no . .
C23 H27 3.225(19) no . .
C23 H28 2.580(19) no . .
C23 H29 3.48(2) no . .
C24 H3 2.565(16) no . .
C24 H24 3.28(2) no . .
C24 H26 3.18(3) no . .
C25 H3 3.104(14) no . .
C25 H21 3.353(16) no . .
C25 H22 2.854(19) no . .
C25 H25 3.30(2) no . .
C26 H26 3.28(2) no . .
C27 H23 3.29(2) no . .
C28 H24 3.26(3) no . .
C29 H1 3.48(3) no . .
C29 H2 2.87(2) no . .
C29 H3 3.24(2) no . .
C29 H4 2.56(3) no . .
C29 H21 2.680(18) no . .
C29 H22 2.440(16) no . .
C29 H29 2.679(18) no . .
C30 H21 3.55(2) no . .
C30 H22 2.581(18) no . .
C30 H30 3.232(19) no . .
C30 H32 3.14(3) no . .
C31 H22 3.081(19) no . .
C31 H23 3.53(3) no . .
C31 H27 2.868(17) no . .
C31 H28 3.343(19) no . .
C31 H31 3.24(3) no . .
C32 H32 3.32(2) no . .
C33 H29 3.25(3) no . .
C34 H30 3.225(19) no . .
H1 H3 2.40(3) no . .
H1 H4 2.94(3) no . .
H1 H5 2.70(3) no . .
H1 H6 2.46(4) no . .
H1 H14 2.63(3) no . .
H1 H23 3.38(3) no . .
H1 H27 3.17(3) no . .
H1 H29 3.46(3) no . .
H2 H3 2.89(3) no . .
H2 H4 2.42(3) no . .
H2 H5 3.50(3) no . .
H2 H6 3.48(3) no . .
H2 H13 3.41(3) no . .
H2 H14 2.69(3) no . .
H2 H20 3.43(3) no . .
H2 H27 2.18(3) no . .
H2 H28 3.50(3) no . .
H3 H5 2.08(3) no . .
H3 H6 3.27(3) no . .
H3 H12 2.87(3) no . .
H3 H21 2.62(3) no . .
H3 H22 3.39(3) no . .
H3 H23 3.27(3) no . .
H3 H27 3.43(3) no . .
H3 H28 3.57(3) no . .
H4 H5 3.10(3) no . .
H4 H12 2.75(3) no . .
H4 H20 3.25(3) no . .
H4 H21 2.64(3) no . .
H4 H27 2.55(3) no . .
H4 H28 2.58(4) no . .
H5 H12 2.38(3) no . .
H5 H13 3.49(3) no . .
H5 H14 3.56(3) no . .
H6 H13 2.73(2) no . .
H6 H14 2.43(3) no . .
H7 H8 2.39(3) no . .
H8 H9 2.47(3) no . .
H9 H10 2.39(4) no . .
H10 H11 2.40(4) no . .
H11 H12 2.33(3) no . .
H11 H19 3.41(3) no . .
H12 H20 2.53(3) no . .
H13 H20 2.72(3) no . .
H15 H16 2.39(3) no . .
H16 H17 2.50(3) no . .
H17 H18 2.35(3) no . .
H18 H19 2.42(3) no . .
H19 H20 2.35(3) no . .
H21 H27 3.49(3) no . .
H21 H28 2.48(3) no . .
H22 H23 2.89(3) no . .
H22 H27 3.39(3) no . .
H22 H28 2.62(3) no . .
H22 H29 3.23(3) no . .
H23 H24 2.39(3) no . .
H23 H29 2.93(3) no . .
H24 H25 2.42(3) no . .
H25 H26 2.37(3) no . .
H27 H29 2.89(3) no . .
H29 H30 2.34(3) no . .
H30 H31 2.36(4) no . .
H31 H32 2.44(3) no . .
N3 H17 3.343(15) no . 2_666
N3 H26 2.78(2) no . 1_655
N3 H30 2.682(17) no . 2_555
N4 H21 2.945(19) no . 1_655
N4 H22 3.029(19) no . 1_655
N4 H24 2.559(19) no . 2_555
N4 H31 3.20(3) no . 2_565
N4 H32 3.01(3) no . 2_565
N5 H8 2.83(3) no . 2_556
N5 H9 3.50(3) no . 2_556
N5 H13 3.283(18) no . 1_455
N5 H14 3.097(19) no . 1_455
N5 H18 2.634(17) no . 2_566
N6 H10 2.893(19) no . 2_566
N6 H15 2.79(2) no . 1_455
N6 H25 3.435(17) no . 2_455
C2 H19 3.46(2) no . 2_566
C3 H9 3.549(18) no . 2_556
C4 H17 3.424(15) no . 2_666
C4 H30 3.589(19) no . 2_555
C5 H7 3.552(18) no . 2_656
C5 H11 3.583(19) no . 2_556
C5 H17 3.32(2) no . 1_545
C5 H17 3.128(17) no . 2_666
C5 H26 3.27(2) no . 1_655
C5 H30 3.321(17) no . 2_555
C6 H7 3.51(2) no . 2_656
C6 H12 3.465(16) no . 2_556
C6 H16 3.521(17) no . 2_666
C6 H17 3.045(18) no . 2_666
C6 H18 3.41(3) no . 1_545
C7 H5 2.75(2) no . 2_556
C7 H16 2.653(17) no . 2_666
C8 H5 3.24(2) no . 2_556
C8 H6 3.575(19) no . 2_556
C8 H16 3.043(18) no . 2_666
C8 H28 3.32(2) no . 2_566
C8 H30 3.18(2) no . 1_556
C9 H28 3.313(17) no . 2_566
C9 H30 3.25(2) no . 1_556
C11 H16 3.571(15) no . 2_666
C11 H17 3.360(17) no . 2_666
C12 H5 3.22(2) no . 2_556
C12 H12 3.587(16) no . 2_556
C12 H16 2.948(15) no . 2_666
C12 H17 3.168(18) no . 2_666
C13 H18 3.45(2) no . 2_666
C13 H24 3.39(3) no . 2_555
C14 H18 3.47(3) no . 2_666
C14 H24 3.39(2) no . 2_555
C14 H31 3.22(3) no . 2_565
C15 H19 3.53(3) no . 2_666
C15 H21 3.20(2) no . 1_655
C15 H22 3.251(18) no . 1_655
C15 H24 3.450(18) no . 2_555
C15 H28 3.52(2) no . 1_655
C15 H31 3.03(3) no . 2_565
C15 H32 3.205(19) no . 2_565
C16 H19 3.55(3) no . 2_666
C16 H31 2.90(2) no . 2_565
C17 H7 2.75(3) no . 1_565
C17 H13 2.986(16) no . 2_666
C18 H7 3.19(3) no . 1_565
C18 H8 3.37(3) no . 1_565
C18 H13 2.994(16) no . 2_666
C18 H21 2.952(19) no . 2_566
C19 H4 3.48(2) no . 2_566
C19 H21 2.990(17) no . 2_566
C21 H31 3.06(3) no . 2_565
C22 H7 3.58(3) no . 1_565
C22 H31 2.90(2) no . 2_565
C23 H15 3.47(3) no . 1_455
C23 H18 3.19(2) no . 2_566
C23 H19 3.342(18) no . 2_566
C24 H18 3.328(19) no . 2_566
C25 H14 3.400(17) no . 2_555
C26 H9 3.36(2) no . 2_556
C26 H14 3.268(19) no . 2_555
C26 H22 3.092(16) no . 2_455
C26 H32 3.46(3) no . 1_545
C27 H9 3.12(2) no . 2_556
C27 H22 3.035(17) no . 2_455
C28 H8 2.949(19) no . 2_556
C28 H9 3.19(3) no . 2_556
C28 H14 3.57(2) no . 1_455
C29 H10 3.55(3) no . 2_566
C29 H15 3.59(3) no . 1_455
C30 H15 3.41(2) no . 1_455
C30 H25 3.457(18) no . 2_455
C31 H10 3.39(3) no . 1_554
C31 H25 3.32(2) no . 2_455
C32 H10 3.10(3) no . 1_554
C32 H11 3.48(3) no . 1_554
C32 H25 3.11(2) no . 2_455
C32 H26 3.086(18) no . 2_455
C32 H27 3.323(19) no . 2_565
C33 H2 3.390(19) no . 2_565
C33 H25 3.06(2) no . 2_455
C33 H27 2.794(19) no . 2_565
C34 H2 3.39(2) no . 2_565
C34 H15 3.49(2) no . 1_455
C34 H25 3.206(19) no . 2_455
C34 H27 3.05(2) no . 2_565
H1 H23 3.31(3) no . 2_555
H1 H24 3.54(3) no . 2_555
H2 C33 3.390(19) no . 2_565
H2 C34 3.39(2) no . 2_565
H2 H24 3.51(3) no . 2_555
H2 H31 3.01(3) no . 2_565
H2 H32 3.04(3) no . 2_565
H3 H8 3.39(3) no . 2_556
H3 H9 3.31(3) no . 2_556
H3 H18 3.47(3) no . 2_566
H4 C19 3.48(2) no . 2_566
H4 H18 3.59(3) no . 2_566
H4 H19 2.70(3) no . 2_566
H5 C7 2.75(2) no . 2_556
H5 C8 3.24(2) no . 2_556
H5 C12 3.22(2) no . 2_556
H5 H9 2.66(3) no . 2_556
H5 H10 3.54(3) no . 2_556
H6 C8 3.575(19) no . 2_556
H6 H10 3.52(3) no . 2_556
H6 H23 3.46(3) no . 2_555
H6 H26 3.58(3) no . 1_655
H6 H29 3.00(3) no . 2_555
H6 H30 3.09(3) no . 2_555
H7 C5 3.552(18) no . 2_656
H7 C6 3.51(2) no . 2_656
H7 C17 2.75(3) no . 1_545
H7 C18 3.19(3) no . 1_545
H7 C22 3.58(3) no . 1_545
H7 H7 3.43(3) no . 2_656
H7 H8 3.38(3) no . 2_656
H7 H17 2.41(3) no . 1_545
H7 H18 3.20(4) no . 1_545
H7 H26 2.94(3) no . 1_655
H7 H30 3.16(3) no . 2_555
H8 N5 2.83(3) no . 2_556
H8 C18 3.37(3) no . 1_545
H8 C28 2.949(19) no . 2_556
H8 H3 3.39(3) no . 2_556
H8 H7 3.38(3) no . 2_656
H8 H17 3.47(3) no . 1_545
H8 H17 3.50(3) no . 2_666
H8 H18 2.69(4) no . 1_545
H8 H26 2.90(3) no . 2_556
H9 N5 3.50(3) no . 2_556
H9 C3 3.549(18) no . 2_556
H9 C26 3.36(2) no . 2_556
H9 C27 3.12(2) no . 2_556
H9 C28 3.19(3) no . 2_556
H9 H3 3.31(3) no . 2_556
H9 H5 2.66(3) no . 2_556
H9 H16 2.84(3) no . 2_666
H9 H25 3.43(3) no . 2_556
H9 H26 3.60(3) no . 2_556
H10 N6 2.893(19) no . 2_566
H10 C29 3.55(3) no . 2_566
H10 C31 3.39(3) no . 1_556
H10 C32 3.10(3) no . 1_556
H10 H5 3.54(3) no . 2_556
H10 H6 3.52(3) no . 2_556
H10 H16 3.42(3) no . 2_666
H10 H28 2.88(4) no . 2_566
H10 H29 3.25(4) no . 1_556
H10 H30 2.73(3) no . 1_556
H11 C5 3.583(19) no . 2_556
H11 C32 3.48(3) no . 1_556
H11 H27 3.40(3) no . 2_566
H11 H28 2.92(3) no . 2_566
H11 H30 2.91(3) no . 1_556
H11 H31 3.52(3) no . 1_556
H12 C6 3.465(16) no . 2_556
H12 C12 3.587(16) no . 2_556
H13 N5 3.283(18) no . 1_655
H13 C17 2.986(16) no . 2_666
H13 C18 2.994(16) no . 2_666
H13 H17 2.73(3) no . 2_666
H13 H18 2.73(3) no . 2_666
H13 H26 3.46(3) no . 1_655
H14 N5 3.097(19) no . 1_655
H14 C25 3.400(17) no . 2_555
H14 C26 3.268(19) no . 2_555
H14 C28 3.57(2) no . 1_655
H14 H23 2.90(3) no . 2_555
H14 H24 2.63(3) no . 2_555
H14 H26 3.47(4) no . 1_655
H15 N6 2.79(2) no . 1_655
H15 C23 3.47(3) no . 1_655
H15 C29 3.59(3) no . 1_655
H15 C30 3.41(2) no . 1_655
H15 C34 3.49(2) no . 1_655
H15 H21 3.19(4) no . 1_655
H15 H22 2.84(3) no . 1_655
H15 H24 3.37(3) no . 2_555
H15 H25 3.49(3) no . 2_555
H15 H28 3.01(3) no . 1_655
H15 H31 3.59(3) no . 2_565
H15 H32 3.51(3) no . 1_655
H15 H32 3.23(3) no . 2_565
H16 C6 3.521(17) no . 2_666
H16 C7 2.653(17) no . 2_666
H16 C8 3.043(18) no . 2_666
H16 C11 3.571(15) no . 2_666
H16 C12 2.948(15) no . 2_666
H16 H9 2.84(3) no . 2_666
H16 H10 3.42(3) no . 2_666
H16 H25 3.46(3) no . 1_665
H16 H31 3.37(3) no . 2_565
H17 N3 3.343(15) no . 2_666
H17 C4 3.424(15) no . 2_666
H17 C5 3.32(2) no . 1_565
H17 C5 3.128(17) no . 2_666
H17 C6 3.045(18) no . 2_666
H17 C11 3.360(17) no . 2_666
H17 C12 3.168(18) no . 2_666
H17 H7 2.41(3) no . 1_565
H17 H8 3.47(3) no . 1_565
H17 H8 3.50(3) no . 2_666
H17 H13 2.73(3) no . 2_666
H17 H20 3.58(3) no . 2_666
H18 N5 2.634(17) no . 2_566
H18 C6 3.41(3) no . 1_565
H18 C13 3.45(2) no . 2_666
H18 C14 3.47(3) no . 2_666
H18 C23 3.19(2) no . 2_566
H18 C24 3.328(19) no . 2_566
H18 H3 3.47(3) no . 2_566
H18 H4 3.59(3) no . 2_566
H18 H7 3.20(4) no . 1_565
H18 H8 2.69(4) no . 1_565
H18 H13 2.73(3) no . 2_666
H18 H21 2.36(3) no . 2_566
H19 C2 3.46(2) no . 2_566
H19 C15 3.53(3) no . 2_666
H19 C16 3.55(3) no . 2_666
H19 C23 3.342(18) no . 2_566
H19 H4 2.70(3) no . 2_566
H19 H21 2.41(3) no . 2_566
H19 H28 2.84(3) no . 2_566
H20 H17 3.58(3) no . 2_666
H21 N4 2.945(19) no . 1_455
H21 C15 3.20(2) no . 1_455
H21 C18 2.952(19) no . 2_566
H21 C19 2.990(17) no . 2_566
H21 H15 3.19(4) no . 1_455
H21 H18 2.36(3) no . 2_566
H21 H19 2.41(3) no . 2_566
H22 N4 3.029(19) no . 1_455
H22 C15 3.251(18) no . 1_455
H22 C26 3.092(16) no . 2_455
H22 C27 3.035(17) no . 2_455
H22 H15 2.84(3) no . 1_455
H22 H24 3.02(3) no . 2_455
H22 H25 2.95(3) no . 2_455
H23 H1 3.31(3) no . 2_555
H23 H6 3.46(3) no . 2_555
H23 H14 2.90(3) no . 2_555
H24 N4 2.559(19) no . 2_555
H24 C13 3.39(3) no . 2_555
H24 C14 3.39(2) no . 2_555
H24 C15 3.450(18) no . 2_555
H24 H1 3.54(3) no . 2_555
H24 H2 3.51(3) no . 2_555
H24 H14 2.63(3) no . 2_555
H24 H15 3.37(3) no . 2_555
H24 H22 3.02(3) no . 2_455
H24 H32 2.73(4) no . 1_545
H25 N6 3.435(17) no . 2_455
H25 C30 3.457(18) no . 2_455
H25 C31 3.32(2) no . 2_455
H25 C32 3.11(2) no . 2_455
H25 C33 3.06(2) no . 2_455
H25 C34 3.206(19) no . 2_455
H25 H9 3.43(3) no . 2_556
H25 H15 3.49(3) no . 2_555
H25 H16 3.46(3) no . 1_445
H25 H22 2.95(3) no . 2_455
H25 H30 3.53(3) no . 2_455
H25 H31 3.44(3) no . 2_455
H26 N3 2.78(2) no . 1_455
H26 C5 3.27(2) no . 1_455
H26 C32 3.086(18) no . 2_455
H26 H6 3.58(3) no . 1_455
H26 H7 2.94(3) no . 1_455
H26 H8 2.90(3) no . 2_556
H26 H9 3.60(3) no . 2_556
H26 H13 3.46(3) no . 1_455
H26 H14 3.47(4) no . 1_455
H26 H30 2.82(3) no . 2_455
H27 C32 3.323(19) no . 2_565
H27 C33 2.794(19) no . 2_565
H27 C34 3.05(2) no . 2_565
H27 H11 3.40(3) no . 2_566
H27 H31 2.86(3) no . 2_565
H27 H32 3.33(3) no . 2_565
H28 C8 3.32(2) no . 2_566
H28 C9 3.313(17) no . 2_566
H28 C15 3.52(2) no . 1_455
H28 H10 2.88(4) no . 2_566
H28 H11 2.92(3) no . 2_566
H28 H15 3.01(3) no . 1_455
H28 H19 2.84(3) no . 2_566
H29 H6 3.00(3) no . 2_555
H29 H10 3.25(4) no . 1_554
H30 N3 2.682(17) no . 2_555
H30 C4 3.589(19) no . 2_555
H30 C5 3.321(17) no . 2_555
H30 C8 3.18(2) no . 1_554
H30 C9 3.25(2) no . 1_554
H30 H6 3.09(3) no . 2_555
H30 H7 3.16(3) no . 2_555
H30 H10 2.73(3) no . 1_554
H30 H11 2.91(3) no . 1_554
H30 H25 3.53(3) no . 2_455
H30 H26 2.82(3) no . 2_455
H31 N4 3.20(3) no . 2_565
H31 C14 3.22(3) no . 2_565
H31 C15 3.03(3) no . 2_565
H31 C16 2.90(2) no . 2_565
H31 C21 3.06(3) no . 2_565
H31 C22 2.90(2) no . 2_565
H31 H2 3.01(3) no . 2_565
H31 H11 3.52(3) no . 1_554
H31 H15 3.59(3) no . 2_565
H31 H16 3.37(3) no . 2_565
H31 H25 3.44(3) no . 2_455
H31 H27 2.86(3) no . 2_565
H32 N4 3.01(3) no . 2_565
H32 C15 3.205(19) no . 2_565
H32 C26 3.46(3) no . 1_565
H32 H2 3.04(3) no . 2_565
H32 H15 3.51(3) no . 1_455
H32 H15 3.23(3) no . 2_565
H32 H24 2.73(4) no . 1_565
H32 H27 3.33(3) no . 2_565

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 998434'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__Py1isoQNenNPy1isoQ-090930

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

_chemical_formula_sum            'C34 H40 N6 O4'
_chemical_formula_moiety         'C34 H40 N6 O4'
_chemical_formula_weight         596.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
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,-Y,-Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4162(8)
_cell_length_b                   14.2496(9)
_cell_length_c                   11.8720(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.124(4)
_cell_angle_gamma                90.0000
_cell_volume                     1537.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4097
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636.00
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            11810
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_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             3501
_reflns_number_gt                2994
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1185
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         3501
_refine_ls_number_parameters     279
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0508P)²+0.2510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
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)
;

#==============================================================================
# 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
O(1) O 0.45143(13) -0.17254(8) 0.29495(10) 0.0347(3) Uani 1.0 4 d . . .
O(2) O 0.25393(12) -0.31157(8) 0.31916(11) 0.0367(3) Uani 1.0 4 d . . .
N(1) N 0.10277(12) 0.04151(7) 0.38755(9) 0.0209(3) Uani 1.0 4 d . . .
N(2) N -0.18020(13) -0.04470(8) 0.17232(11) 0.0285(3) Uani 1.0 4 d . . .
N(3) N 0.43216(12) 0.02172(8) 0.34309(10) 0.0237(3) Uani 1.0 4 d . . .
C(1) C -0.00387(15) 0.04231(9) 0.45877(12) 0.0222(3) Uani 1.0 4 d . . .
C(2) C 0.06831(15) -0.02811(9) 0.29309(12) 0.0226(3) Uani 1.0 4 d . . .
C(3) C -0.05526(14) 0.00225(9) 0.19055(12) 0.0231(3) Uani 1.0 4 d . . .
C(4) C -0.29225(16) -0.02266(12) 0.07640(14) 0.0345(4) Uani 1.0 4 d . . .
C(5) C -0.28334(17) 0.04621(12) -0.00027(14) 0.0347(4) Uani 1.0 4 d . . .
C(6) C -0.13287(19) 0.16903(11) -0.06183(13) 0.0350(4) Uani 1.0 4 d . . .
C(7) C -0.00190(19) 0.21445(11) -0.04455(13) 0.0358(4) Uani 1.0 4 d . . .
C(8) C 0.11582(18) 0.19209(11) 0.05230(13) 0.0329(4) Uani 1.0 4 d . . .
C(9) C 0.09987(16) 0.12470(10) 0.12998(13) 0.0274(3) Uani 1.0 4 d . . .
C(10) C -0.03447(15) 0.07588(9) 0.11448(11) 0.0237(3) Uani 1.0 4 d . . .
C(11) C -0.15239(16) 0.09841(10) 0.01652(12) 0.0283(4) Uani 1.0 4 d . . .
C(12) C 0.25565(15) 0.03284(10) 0.45966(12) 0.0239(3) Uani 1.0 4 d . . .
C(13) C 0.36132(14) 0.07811(9) 0.40061(11) 0.0220(3) Uani 1.0 4 d . . .
C(14) C 0.38176(16) 0.17502(10) 0.40406(13) 0.0285(4) Uani 1.0 4 d . . .
C(15) C 0.47583(18) 0.21467(11) 0.34567(14) 0.0340(4) Uani 1.0 4 d . . .
C(16) C 0.54777(17) 0.15657(11) 0.28511(13) 0.0331(4) Uani 1.0 4 d . . .
C(17) C 0.52314(16) 0.06153(11) 0.28673(12) 0.0285(4) Uani 1.0 4 d . . .
H(1) H 0.0148(16) 0.1033(11) 0.5062(13) 0.021(4) Uiso 1.0 4 d . . .
H(2) H -0.1049(17) 0.0462(11) 0.4019(13) 0.023(4) Uiso 1.0 4 d . . .
H(3) H 0.0424(17) -0.0922(11) 0.3174(13) 0.026(4) Uiso 1.0 4 d . . .
H(4) H 0.1584(17) -0.0346(11) 0.2657(14) 0.026(4) Uiso 1.0 4 d . . .
H(5) H -0.384(2) -0.0593(13) 0.0641(16) 0.046(5) Uiso 1.0 4 d . . .
H(6) H -0.367(2) 0.0572(13) -0.0690(16) 0.042(5) Uiso 1.0 4 d . . .
H(7) H -0.217(3) 0.1835(14) -0.1302(18) 0.052(6) Uiso 1.0 4 d . . .
H(8) H 0.015(2) 0.2631(13) -0.1017(16) 0.047(5) Uiso 1.0 4 d . . .
H(9) H 0.216(2) 0.2237(13) 0.0641(17) 0.049(6) Uiso 1.0 4 d . . .
H(10) H 0.1852(18) 0.1099(11) 0.1970(14) 0.025(4) Uiso 1.0 4 d . . .
H(11) H 0.2838(18) -0.0371(12) 0.4760(14) 0.032(5) Uiso 1.0 4 d . . .
H(12) H 0.2622(18) 0.0660(11) 0.5359(15) 0.031(4) Uiso 1.0 4 d . . .
H(13) H 0.3278(19) 0.2137(12) 0.4466(15) 0.036(5) Uiso 1.0 4 d . . .
H(14) H 0.492(2) 0.2817(14) 0.3463(16) 0.044(5) Uiso 1.0 4 d . . .
H(15) H 0.617(2) 0.1808(13) 0.2448(17) 0.046(5) Uiso 1.0 4 d . . .
H(16) H 0.5752(18) 0.0172(12) 0.2460(15) 0.035(5) Uiso 1.0 4 d . . .
H(17) H 0.440(2) -0.1132(15) 0.3224(18) 0.053(6) Uiso 1.0 4 d . . .
H(18) H 0.551(3) -0.1829(15) 0.3085(18) 0.056(6) Uiso 1.0 4 d . . .
H(19) H 0.316(3) -0.2643(16) 0.3189(17) 0.056(6) Uiso 1.0 4 d . . .
H(20) H 0.282(3) -0.3587(18) 0.272(3) 0.081(8) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (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
N(1) C(1) 1.472(2) yes . .
N(1) C(2) 1.4687(17) yes . .
N(1) C(12) 1.4756(17) yes . .
N(2) C(3) 1.3212(18) yes . .
N(2) C(4) 1.3717(18) yes . .
N(3) C(13) 1.3396(19) yes . .
N(3) C(17) 1.343(2) yes . .
C(1) C(1) 1.5429(19) yes . 3_556
C(2) C(3) 1.5112(18) yes . .
C(3) C(10) 1.431(2) yes . .
C(4) C(5) 1.356(3) yes . .
C(5) C(11) 1.409(3) yes . .
C(6) C(7) 1.360(3) yes . .
C(6) C(11) 1.415(3) yes . .
C(7) C(8) 1.410(2) yes . .
C(8) C(9) 1.367(3) yes . .
C(9) C(10) 1.413(2) yes . .
C(10) C(11) 1.4194(18) yes . .
C(12) C(13) 1.504(3) yes . .
C(13) C(14) 1.393(2) yes . .
C(14) C(15) 1.380(3) yes . .
C(15) C(16) 1.384(3) yes . .
C(16) C(17) 1.375(3) yes . .
O(1) H(17) 0.92(3) no . .
O(1) H(18) 0.92(3) no . .
O(2) H(19) 0.89(3) no . .
O(2) H(20) 0.95(3) no . .
C(1) H(1) 1.025(15) no . .
C(1) H(2) 1.014(14) no . .
C(2) H(3) 1.007(16) no . .
C(2) H(4) 0.989(18) no . .
C(4) H(5) 0.988(19) no . .
C(5) H(6) 0.989(17) no . .
C(6) H(7) 0.998(18) no . .
C(7) H(8) 1.01(2) no . .
C(8) H(9) 1.02(2) no . .
C(9) H(10) 0.995(15) no . .
C(12) H(11) 1.037(16) no . .
C(12) H(12) 1.008(18) no . .
C(14) H(13) 0.975(19) no . .
C(15) H(14) 0.967(19) no . .
C(16) H(15) 0.96(3) no . .
C(17) H(16) 0.998(19) 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
C(1) N(1) C(2) 113.32(11) yes . . .
C(1) N(1) C(12) 112.08(11) yes . . .
C(2) N(1) C(12) 111.97(11) yes . . .
C(3) N(2) C(4) 118.63(13) yes . . .
C(13) N(3) C(17) 117.90(13) yes . . .
N(1) C(1) C(1) 115.60(11) yes . . 3_556
N(1) C(2) C(3) 113.08(11) yes . . .
N(2) C(3) C(2) 116.91(12) yes . . .
N(2) C(3) C(10) 122.04(12) yes . . .
C(2) C(3) C(10) 121.00(12) yes . . .
N(2) C(4) C(5) 123.65(14) yes . . .
C(4) C(5) C(11) 119.49(13) yes . . .
C(7) C(6) C(11) 120.51(14) yes . . .
C(6) C(7) C(8) 120.30(15) yes . . .
C(7) C(8) C(9) 120.52(15) yes . . .
C(8) C(9) C(10) 120.69(13) yes . . .
C(3) C(10) C(9) 122.97(12) yes . . .
C(3) C(10) C(11) 118.45(13) yes . . .
C(9) C(10) C(11) 118.54(13) yes . . .
C(5) C(11) C(6) 122.79(13) yes . . .
C(5) C(11) C(10) 117.72(14) yes . . .
C(6) C(11) C(10) 119.45(14) yes . . .
N(1) C(12) C(13) 110.95(11) yes . . .
N(3) C(13) C(12) 117.28(12) yes . . .
N(3) C(13) C(14) 121.74(14) yes . . .
C(12) C(13) C(14) 120.97(14) yes . . .
C(13) C(14) C(15) 119.52(15) yes . . .
C(14) C(15) C(16) 118.77(15) yes . . .
C(15) C(16) C(17) 118.34(16) yes . . .
N(3) C(17) C(16) 123.71(15) yes . . .
H(17) O(1) H(18) 106.9(18) no . . .
H(19) O(2) H(20) 105(3) no . . .
N(1) C(1) H(1) 106.1(10) no . . .
N(1) C(1) H(2) 106.3(10) no . . .
C(1) C(1) H(1) 109.9(9) no 3_556 . .
C(1) C(1) H(2) 110.2(9) no 3_556 . .
H(1) C(1) H(2) 108.4(12) no . . .
N(1) C(2) H(3) 114.6(9) no . . .
N(1) C(2) H(4) 106.1(9) no . . .
C(3) C(2) H(3) 107.3(8) no . . .
C(3) C(2) H(4) 107.9(9) no . . .
H(3) C(2) H(4) 107.6(13) no . . .
N(2) C(4) H(5) 117.1(11) no . . .
C(5) C(4) H(5) 119.2(11) no . . .
C(4) C(5) H(6) 119.5(12) no . . .
C(11) C(5) H(6) 121.0(12) no . . .
C(7) C(6) H(7) 121.5(13) no . . .
C(11) C(6) H(7) 117.9(13) no . . .
C(6) C(7) H(8) 121.2(10) no . . .
C(8) C(7) H(8) 118.5(10) no . . .
C(7) C(8) H(9) 120.9(11) no . . .
C(9) C(8) H(9) 118.5(11) no . . .
C(8) C(9) H(10) 118.8(10) no . . .
C(10) C(9) H(10) 120.5(10) no . . .
N(1) C(12) H(11) 110.6(9) no . . .
N(1) C(12) H(12) 107.6(9) no . . .
C(13) C(12) H(11) 109.4(11) no . . .
C(13) C(12) H(12) 108.9(10) no . . .
H(11) C(12) H(12) 109.3(13) no . . .
C(13) C(14) H(13) 119.3(11) no . . .
C(15) C(14) H(13) 121.2(11) no . . .
C(14) C(15) H(14) 121.6(13) no . . .
C(16) C(15) H(14) 119.6(13) no . . .
C(15) C(16) H(15) 121.8(11) no . . .
C(17) C(16) H(15) 119.8(11) no . . .
N(3) C(17) H(16) 115.6(11) no . . .
C(16) C(17) H(16) 120.7(11) 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
C(1) N(1) C(2) C(3) 76.87(13) no . . . .
C(2) N(1) C(1) C(1) 72.43(12) no . . . 3_556
C(1) N(1) C(12) C(13) -151.93(10) no . . . .
C(12) N(1) C(1) C(1) -55.50(13) no . . . 3_556
C(2) N(1) C(12) C(13) 79.44(13) no . . . .
C(12) N(1) C(2) C(3) -155.16(11) no . . . .
C(3) N(2) C(4) C(5) -1.3(3) no . . . .
C(4) N(2) C(3) C(2) -176.46(12) no . . . .
C(4) N(2) C(3) C(10) 0.9(2) no . . . .
C(13) N(3) C(17) C(16) 0.19(17) no . . . .
C(17) N(3) C(13) C(12) 177.84(10) no . . . .
C(17) N(3) C(13) C(14) -0.89(16) no . . . .
N(1) C(1) C(1) N(1) -180(96866) no . . 3_556 3_556
N(1) C(2) C(3) N(2) -111.42(13) no . . . .
N(1) C(2) C(3) C(10) 71.16(17) no . . . .
N(2) C(3) C(10) C(9) -177.67(12) no . . . .
N(2) C(3) C(10) C(11) -0.2(2) no . . . .
C(2) C(3) C(10) C(9) -0.4(2) no . . . .
C(2) C(3) C(10) C(11) 177.13(12) no . . . .
N(2) C(4) C(5) C(11) 0.8(3) no . . . .
C(4) C(5) C(11) C(6) 177.71(15) no . . . .
C(4) C(5) C(11) C(10) -0.0(3) no . . . .
C(7) C(6) C(11) C(5) -176.95(14) no . . . .
C(7) C(6) C(11) C(10) 0.7(3) no . . . .
C(11) C(6) C(7) C(8) -0.5(3) no . . . .
C(6) C(7) C(8) C(9) -0.1(3) no . . . .
C(7) C(8) C(9) C(10) 0.3(3) no . . . .
C(8) C(9) C(10) C(3) 177.50(13) no . . . .
C(8) C(9) C(10) C(11) -0.0(3) no . . . .
C(3) C(10) C(11) C(5) -0.3(2) no . . . .
C(3) C(10) C(11) C(6) -178.12(12) no . . . .
C(9) C(10) C(11) C(5) 177.31(12) no . . . .
C(9) C(10) C(11) C(6) -0.5(2) no . . . .
N(1) C(12) C(13) N(3) -99.06(12) no . . . .
N(1) C(12) C(13) C(14) 79.67(14) no . . . .
N(3) C(13) C(14) C(15) 0.85(18) no . . . .
C(12) C(13) C(14) C(15) -177.83(10) no . . . .
C(13) C(14) C(15) C(16) -0.09(19) no . . . .
C(14) C(15) C(16) C(17) -0.6(2) no . . . .
C(15) C(16) C(17) N(3) 0.5(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
N(1) N(2) 3.4037(15) no . .
N(1) N(3) 3.2913(18) no . .
N(1) C(9) 3.273(2) no . .
N(1) C(10) 3.1990(16) no . .
N(1) C(14) 3.2079(19) no . .
N(2) C(1) 3.5934(18) no . .
N(2) C(11) 2.811(2) no . .
N(3) C(2) 3.3961(18) no . .
N(3) C(15) 2.779(2) no . .
C(1) C(2) 3.165(3) no . 3_556
C(1) C(3) 3.146(2) no . .
C(1) C(12) 2.984(3) no . 3_556
C(2) C(9) 2.980(2) no . .
C(2) C(13) 3.1137(18) no . .
C(3) C(5) 2.7565(19) no . .
C(4) C(10) 2.738(2) no . .
C(6) C(9) 2.790(2) no . .
C(7) C(10) 2.804(3) no . .
C(8) C(11) 2.789(3) no . .
C(9) C(13) 3.5633(18) no . .
C(13) C(16) 2.733(3) no . .
C(14) C(17) 2.701(3) no . .
O(1) O(2) 2.7830(17) no . .
O(1) O(2) 2.7964(17) no . 4_545
O(1) N(3) 2.8419(17) no . .
O(1) C(6) 3.5111(18) no . 3_555
O(1) C(7) 3.520(2) no . 2_545
O(1) C(14) 3.5083(19) no . 3_656
O(1) C(17) 3.410(2) no . .
O(2) O(1) 2.7830(17) no . .
O(2) O(1) 2.7964(17) no . 4_445
O(2) N(2) 2.8605(18) no . 4_545
O(2) C(6) 3.597(2) no . 3_555
O(2) C(12) 3.456(2) no . 2_546
N(2) O(2) 2.8605(18) no . 4_445
N(2) C(7) 3.528(3) no . 3_555
N(2) C(8) 3.568(3) no . 3_555
N(3) O(1) 2.8419(17) no . .
N(3) C(12) 3.3373(17) no . 3_656
N(3) C(13) 3.4607(16) no . 3_656
C(2) C(6) 3.579(3) no . 3_555
C(3) C(6) 3.584(3) no . 3_555
C(4) C(8) 3.500(3) no . 3_555
C(5) C(9) 3.560(3) no . 3_555
C(6) O(1) 3.5111(18) no . 3_555
C(6) O(2) 3.597(2) no . 3_555
C(6) C(2) 3.579(3) no . 3_555
C(6) C(3) 3.584(3) no . 3_555
C(7) O(1) 3.520(2) no . 2_555
C(7) N(2) 3.528(3) no . 3_555
C(8) N(2) 3.568(3) no . 3_555
C(8) C(4) 3.500(3) no . 3_555
C(9) C(5) 3.560(3) no . 3_555
C(12) O(2) 3.456(2) no . 2_556
C(12) N(3) 3.3373(17) no . 3_656
C(12) C(17) 3.4554(19) no . 3_656
C(13) N(3) 3.4607(16) no . 3_656
C(14) O(1) 3.5083(19) no . 3_656
C(17) O(1) 3.410(2) no . .
C(17) C(12) 3.4554(19) no . 3_656
N(1) H(1) 2.793(16) no . 3_556
N(1) H(2) 2.790(16) no . 3_556
N(1) H(10) 2.754(18) no . .
N(1) H(13) 3.198(17) no . .
N(2) H(2) 2.933(15) no . .
N(2) H(3) 2.436(14) no . .
N(2) H(4) 3.093(16) no . .
N(2) H(6) 3.284(17) no . .
N(3) H(4) 2.626(16) no . .
N(3) H(10) 2.809(15) no . .
N(3) H(11) 2.509(19) no . .
N(3) H(12) 3.179(19) no . .
N(3) H(13) 3.254(18) no . .
N(3) H(15) 3.25(2) no . .
C(1) H(3) 2.658(17) no . .
C(1) H(3) 2.864(17) no . 3_556
C(1) H(4) 3.258(18) no . .
C(1) H(11) 2.893(17) no . .
C(1) H(11) 2.935(18) no . 3_556
C(1) H(12) 2.456(16) no . .
C(1) H(12) 2.896(17) no . 3_556
C(2) H(1) 3.291(16) no . .
C(2) H(1) 2.900(17) no . 3_556
C(2) H(2) 2.560(18) no . .
C(2) H(2) 3.556(16) no . 3_556
C(2) H(10) 2.652(17) no . .
C(2) H(11) 2.559(15) no . .
C(2) H(12) 3.270(16) no . .
C(3) H(2) 2.742(17) no . .
C(3) H(5) 3.191(18) no . .
C(3) H(10) 2.719(17) no . .
C(5) H(7) 2.66(2) no . .
C(6) H(6) 2.706(19) no . .
C(6) H(9) 3.326(19) no . .
C(7) H(10) 3.303(15) no . .
C(8) H(7) 3.317(18) no . .
C(9) H(4) 2.754(15) no . .
C(9) H(8) 3.309(18) no . .
C(10) H(3) 3.340(16) no . .
C(10) H(4) 2.701(15) no . .
C(10) H(6) 3.328(17) no . .
C(10) H(7) 3.338(19) no . .
C(10) H(9) 3.33(2) no . .
C(11) H(5) 3.28(2) no . .
C(11) H(8) 3.33(2) no . .
C(11) H(10) 3.342(15) no . .
C(12) H(1) 2.667(16) no . .
C(12) H(1) 3.309(16) no . 3_556
C(12) H(2) 3.289(16) no . .
C(12) H(2) 2.683(18) no . 3_556
C(12) H(3) 2.879(15) no . .
C(12) H(4) 2.442(15) no . .
C(12) H(10) 3.207(16) no . .
C(12) H(13) 2.680(17) no . .
C(13) H(4) 2.683(15) no . .
C(13) H(10) 2.590(15) no . .
C(13) H(14) 3.28(2) no . .
C(13) H(16) 3.18(2) no . .
C(14) H(10) 2.821(15) no . .
C(14) H(11) 3.336(17) no . .
C(14) H(12) 2.655(18) no . .
C(14) H(15) 3.26(3) no . .
C(15) H(9) 3.593(17) no . .
C(15) H(10) 3.212(15) no . .
C(15) H(16) 3.282(18) no . .
C(16) H(10) 3.366(16) no . .
C(16) H(13) 3.27(2) no . .
C(17) H(10) 3.157(16) no . .
C(17) H(14) 3.245(19) no . .
H(1) H(1) 2.96(2) no . 3_556
H(1) H(2) 2.44(2) no . 3_556
H(1) H(3) 2.30(3) no . 3_556
H(1) H(11) 3.32(3) no . .
H(1) H(11) 3.02(3) no . 3_556
H(1) H(12) 2.32(3) no . .
H(1) H(12) 3.49(3) no . 3_556
H(1) H(13) 3.57(3) no . .
H(2) H(2) 2.94(2) no . 3_556
H(2) H(3) 2.75(3) no . .
H(2) H(3) 3.30(3) no . 3_556
H(2) H(4) 3.49(3) no . .
H(2) H(11) 2.50(3) no . 3_556
H(2) H(12) 3.42(2) no . .
H(2) H(12) 2.42(3) no . 3_556
H(3) H(11) 2.66(2) no . .
H(4) H(10) 2.25(3) no . .
H(4) H(11) 2.47(2) no . .
H(4) H(12) 3.42(3) no . .
H(5) H(6) 2.33(3) no . .
H(6) H(7) 2.51(3) no . .
H(7) H(8) 2.41(3) no . .
H(8) H(9) 2.42(3) no . .
H(9) H(10) 2.33(3) no . .
H(10) H(13) 3.27(3) no . .
H(12) H(13) 2.50(3) no . .
H(13) H(14) 2.39(3) no . .
H(14) H(15) 2.37(3) no . .
H(15) H(16) 2.36(3) no . .
O(1) H(3) 3.453(16) no . 4_545
O(1) H(4) 3.332(16) no . .
O(1) H(6) 3.068(18) no . 3_555
O(1) H(7) 2.541(18) no . 3_555
O(1) H(8) 2.57(2) no . 2_545
O(1) H(11) 3.550(18) no . .
O(1) H(12) 3.284(15) no . 3_656
O(1) H(13) 3.279(16) no . 3_656
O(1) H(16) 3.059(18) no . .
O(1) H(19) 1.90(3) no . .
O(1) H(19) 3.48(3) no . 4_545
O(1) H(20) 3.07(3) no . .
O(1) H(20) 3.22(3) no . 4_545
O(2) H(1) 2.856(14) no . 2_546
O(2) H(3) 3.048(16) no . 4_545
O(2) H(5) 3.491(18) no . 4_545
O(2) H(7) 2.84(2) no . 3_555
O(2) H(8) 3.183(16) no . 3_555
O(2) H(12) 2.483(17) no . 2_546
O(2) H(13) 3.094(19) no . 2_546
O(2) H(16) 3.378(17) no . 4_445
O(2) H(17) 3.32(3) no . .
O(2) H(17) 3.15(2) no . 4_445
O(2) H(18) 3.37(3) no . .
O(2) H(18) 1.89(3) no . 4_445
N(1) H(14) 2.721(19) no . 4_455
N(2) H(16) 2.811(19) no . 1_455
N(2) H(19) 3.24(3) no . 4_445
N(2) H(20) 1.91(3) no . 4_445
N(3) H(6) 3.345(19) no . 3_555
N(3) H(11) 2.970(15) no . 3_656
N(3) H(12) 3.123(15) no . 3_656
N(3) H(17) 1.94(3) no . .
N(3) H(18) 3.19(2) no . .
C(1) H(14) 2.838(19) no . 4_455
C(2) H(7) 3.47(3) no . 3_555
C(2) H(20) 3.10(3) no . 4_445
C(3) H(14) 3.559(19) no . 4_455
C(3) H(20) 2.87(3) no . 4_445
C(4) H(5) 3.283(18) no . 3_455
C(4) H(6) 3.22(2) no . 3_455
C(4) H(9) 3.48(2) no . 3_555
C(4) H(16) 2.69(2) no . 1_455
C(4) H(20) 2.81(3) no . 4_445
C(5) H(5) 3.029(19) no . 3_455
C(5) H(8) 3.355(18) no . 4_455
C(5) H(9) 3.367(19) no . 4_455
C(5) H(10) 3.519(17) no . 3_555
C(5) H(16) 3.54(2) no . 1_455
C(5) H(16) 3.563(16) no . 3_555
C(6) H(3) 3.532(17) no . 3_555
C(6) H(4) 3.047(16) no . 3_555
C(6) H(8) 3.370(19) no . 4_455
C(6) H(9) 2.78(2) no . 4_455
C(6) H(19) 3.373(19) no . 3_555
C(7) H(5) 3.387(19) no . 2_455
C(7) H(6) 3.531(19) no . 4_555
C(7) H(7) 3.43(3) no . 4_555
C(7) H(9) 3.36(3) no . 4_455
C(7) H(18) 3.38(2) no . 2_555
C(8) H(7) 3.48(3) no . 4_555
C(8) H(15) 2.91(2) no . 4_455
C(9) H(14) 3.28(2) no . 4_455
C(9) H(15) 3.075(19) no . 4_455
C(10) H(14) 3.375(19) no . 4_455
C(11) H(4) 3.458(17) no . 3_555
C(11) H(9) 2.94(2) no . 4_455
C(12) H(16) 3.515(17) no . 3_656
C(12) H(17) 3.39(3) no . .
C(12) H(17) 3.513(18) no . 3_656
C(12) H(18) 3.59(2) no . 3_656
C(13) H(11) 3.332(16) no . 3_656
C(13) H(17) 3.03(3) no . .
C(13) H(17) 3.369(19) no . 3_656
C(14) H(1) 3.497(15) no . 4_555
C(14) H(15) 3.400(18) no . 4_455
C(14) H(17) 3.360(19) no . 3_656
C(14) H(18) 3.31(2) no . 3_656
C(15) H(1) 3.183(15) no . 4_555
C(15) H(2) 3.592(15) no . 4_555
C(15) H(13) 3.375(17) no . 4_555
C(16) H(2) 3.567(15) no . 1_655
C(16) H(11) 3.333(16) no . 3_656
C(16) H(13) 3.378(16) no . 4_555
C(17) H(2) 3.418(15) no . 1_655
C(17) H(5) 3.45(2) no . 1_655
C(17) H(6) 3.118(18) no . 3_555
C(17) H(11) 2.948(15) no . 3_656
C(17) H(12) 3.099(15) no . 3_656
C(17) H(17) 2.68(3) no . .
C(17) H(18) 3.50(2) no . .
H(1) O(2) 2.856(14) no . 2_556
H(1) C(14) 3.497(15) no . 4_455
H(1) C(15) 3.183(15) no . 4_455
H(1) H(13) 3.12(3) no . 4_455
H(1) H(14) 2.48(3) no . 4_455
H(1) H(19) 2.95(3) no . 2_556
H(1) H(20) 2.87(3) no . 2_556
H(2) C(15) 3.592(15) no . 4_455
H(2) C(16) 3.567(15) no . 1_455
H(2) C(17) 3.418(15) no . 1_455
H(2) H(13) 3.54(3) no . 4_455
H(2) H(14) 2.76(3) no . 4_455
H(2) H(15) 3.39(3) no . 1_455
H(2) H(16) 3.12(2) no . 1_455
H(2) H(20) 3.13(3) no . 4_445
H(3) O(1) 3.453(16) no . 4_445
H(3) O(2) 3.048(16) no . 4_445
H(3) C(6) 3.532(17) no . 3_555
H(3) H(7) 3.35(3) no . 3_555
H(3) H(8) 3.47(3) no . 3_555
H(3) H(18) 3.21(3) no . 4_445
H(3) H(19) 3.55(3) no . .
H(3) H(19) 2.96(3) no . 4_445
H(3) H(20) 2.47(3) no . 4_445
H(4) O(1) 3.332(16) no . .
H(4) C(6) 3.047(16) no . 3_555
H(4) C(11) 3.458(17) no . 3_555
H(4) H(6) 3.44(3) no . 3_555
H(4) H(7) 2.80(3) no . 3_555
H(4) H(17) 2.80(3) no . .
H(4) H(19) 3.58(3) no . .
H(5) O(2) 3.491(18) no . 4_445
H(5) C(4) 3.283(18) no . 3_455
H(5) C(5) 3.029(19) no . 3_455
H(5) C(7) 3.387(19) no . 2_445
H(5) C(17) 3.45(2) no . 1_455
H(5) H(5) 2.86(3) no . 3_455
H(5) H(6) 2.36(3) no . 3_455
H(5) H(8) 2.90(3) no . 2_445
H(5) H(9) 3.40(3) no . 3_555
H(5) H(16) 2.54(3) no . 1_455
H(5) H(18) 3.58(3) no . 1_455
H(5) H(20) 2.81(3) no . 4_445
H(6) O(1) 3.068(18) no . 3_555
H(6) N(3) 3.345(19) no . 3_555
H(6) C(4) 3.22(2) no . 3_455
H(6) C(7) 3.531(19) no . 4_455
H(6) C(17) 3.118(18) no . 3_555
H(6) H(4) 3.44(3) no . 3_555
H(6) H(5) 2.36(3) no . 3_455
H(6) H(8) 2.78(3) no . 4_455
H(6) H(9) 3.49(3) no . 4_455
H(6) H(10) 3.50(3) no . 3_555
H(6) H(16) 2.69(3) no . 3_555
H(6) H(17) 3.01(3) no . 3_555
H(6) H(18) 3.42(3) no . 3_555
H(7) O(1) 2.541(18) no . 3_555
H(7) O(2) 2.84(2) no . 3_555
H(7) C(2) 3.47(3) no . 3_555
H(7) C(7) 3.43(3) no . 4_455
H(7) C(8) 3.48(3) no . 4_455
H(7) H(3) 3.35(3) no . 3_555
H(7) H(4) 2.80(3) no . 3_555
H(7) H(8) 2.74(3) no . 4_455
H(7) H(9) 2.87(3) no . 4_455
H(7) H(17) 2.85(3) no . 3_555
H(7) H(18) 3.51(4) no . 2_555
H(7) H(18) 3.30(3) no . 3_555
H(7) H(19) 2.47(3) no . 3_555
H(7) H(20) 2.99(4) no . 3_555
H(8) O(1) 2.57(2) no . 2_555
H(8) O(2) 3.183(16) no . 3_555
H(8) C(5) 3.355(18) no . 4_555
H(8) C(6) 3.370(19) no . 4_555
H(8) H(3) 3.47(3) no . 3_555
H(8) H(5) 2.90(3) no . 2_455
H(8) H(6) 2.78(3) no . 4_555
H(8) H(7) 2.74(3) no . 4_555
H(8) H(17) 3.28(3) no . 2_555
H(8) H(18) 2.49(3) no . 2_555
H(8) H(19) 3.39(3) no . 2_555
H(8) H(19) 3.48(3) no . 3_555
H(8) H(20) 3.58(4) no . 2_555
H(8) H(20) 3.29(3) no . 3_555
H(9) C(4) 3.48(2) no . 3_555
H(9) C(5) 3.367(19) no . 4_555
H(9) C(6) 2.78(2) no . 4_555
H(9) C(7) 3.36(3) no . 4_555
H(9) C(11) 2.94(2) no . 4_555
H(9) H(5) 3.40(3) no . 3_555
H(9) H(6) 3.49(3) no . 4_555
H(9) H(7) 2.87(3) no . 4_555
H(9) H(15) 2.89(3) no . 4_455
H(10) C(5) 3.519(17) no . 3_555
H(10) H(6) 3.50(3) no . 3_555
H(10) H(14) 3.24(3) no . 4_455
H(10) H(15) 3.14(3) no . 4_455
H(11) O(1) 3.550(18) no . .
H(11) N(3) 2.970(15) no . 3_656
H(11) C(13) 3.332(16) no . 3_656
H(11) C(16) 3.333(16) no . 3_656
H(11) C(17) 2.948(15) no . 3_656
H(11) H(16) 3.23(3) no . 3_656
H(11) H(17) 2.84(3) no . .
H(12) O(1) 3.284(15) no . 3_656
H(12) O(2) 2.483(17) no . 2_556
H(12) N(3) 3.123(15) no . 3_656
H(12) C(17) 3.099(15) no . 3_656
H(12) H(16) 2.90(3) no . 3_656
H(12) H(17) 2.95(3) no . 3_656
H(12) H(18) 2.76(3) no . 3_656
H(12) H(19) 3.16(3) no . 2_556
H(12) H(20) 2.65(4) no . 2_556
H(13) O(1) 3.279(16) no . 3_656
H(13) O(2) 3.094(19) no . 2_556
H(13) C(15) 3.375(17) no . 4_455
H(13) C(16) 3.378(16) no . 4_455
H(13) H(1) 3.12(3) no . 4_555
H(13) H(2) 3.54(3) no . 4_555
H(13) H(14) 3.07(3) no . 4_455
H(13) H(15) 3.08(3) no . 4_455
H(13) H(17) 3.35(3) no . 3_656
H(13) H(18) 2.87(3) no . 3_656
H(13) H(19) 3.41(3) no . 2_556
H(14) N(1) 2.721(19) no . 4_555
H(14) C(1) 2.838(19) no . 4_555
H(14) C(3) 3.559(19) no . 4_555
H(14) C(9) 3.28(2) no . 4_555
H(14) C(10) 3.375(19) no . 4_555
H(14) H(1) 2.48(3) no . 4_555
H(14) H(2) 2.76(3) no . 4_555
H(14) H(10) 3.24(3) no . 4_555
H(14) H(13) 3.07(3) no . 4_555
H(14) H(15) 3.47(3) no . 4_455
H(15) C(8) 2.91(2) no . 4_555
H(15) C(9) 3.075(19) no . 4_555
H(15) C(14) 3.400(18) no . 4_555
H(15) H(2) 3.39(3) no . 1_655
H(15) H(9) 2.89(3) no . 4_555
H(15) H(10) 3.14(3) no . 4_555
H(15) H(13) 3.08(3) no . 4_555
H(15) H(14) 3.47(3) no . 4_555
H(16) O(1) 3.059(18) no . .
H(16) O(2) 3.378(17) no . 4_545
H(16) N(2) 2.811(19) no . 1_655
H(16) C(4) 2.69(2) no . 1_655
H(16) C(5) 3.54(2) no . 1_655
H(16) C(5) 3.563(16) no . 3_555
H(16) C(12) 3.515(17) no . 3_656
H(16) H(2) 3.12(2) no . 1_655
H(16) H(5) 2.54(3) no . 1_655
H(16) H(6) 2.69(3) no . 3_555
H(16) H(11) 3.23(3) no . 3_656
H(16) H(12) 2.90(3) no . 3_656
H(16) H(17) 2.55(3) no . .
H(16) H(18) 2.97(3) no . .
H(16) H(20) 2.95(3) no . 4_545
H(17) O(2) 3.32(3) no . .
H(17) O(2) 3.15(2) no . 4_545
H(17) N(3) 1.94(3) no . .
H(17) C(12) 3.39(3) no . .
H(17) C(12) 3.513(18) no . 3_656
H(17) C(13) 3.03(3) no . .
H(17) C(13) 3.369(19) no . 3_656
H(17) C(14) 3.360(19) no . 3_656
H(17) C(17) 2.68(3) no . .
H(17) H(4) 2.80(3) no . .
H(17) H(6) 3.01(3) no . 3_555
H(17) H(7) 2.85(3) no . 3_555
H(17) H(8) 3.28(3) no . 2_545
H(17) H(11) 2.84(3) no . .
H(17) H(12) 2.95(3) no . 3_656
H(17) H(13) 3.35(3) no . 3_656
H(17) H(16) 2.55(3) no . .
H(17) H(19) 2.45(3) no . .
H(17) H(20) 3.45(4) no . 4_545
H(18) O(2) 3.37(3) no . .
H(18) O(2) 1.89(3) no . 4_545
H(18) N(3) 3.19(2) no . .
H(18) C(7) 3.38(2) no . 2_545
H(18) C(12) 3.59(2) no . 3_656
H(18) C(14) 3.31(2) no . 3_656
H(18) C(17) 3.50(2) no . .
H(18) H(3) 3.21(3) no . 4_545
H(18) H(5) 3.58(3) no . 1_655
H(18) H(6) 3.42(3) no . 3_555
H(18) H(7) 3.51(4) no . 2_545
H(18) H(7) 3.30(3) no . 3_555
H(18) H(8) 2.49(3) no . 2_545
H(18) H(12) 2.76(3) no . 3_656
H(18) H(13) 2.87(3) no . 3_656
H(18) H(16) 2.97(3) no . .
H(18) H(19) 2.53(4) no . .
H(18) H(19) 2.58(4) no . 4_545
H(18) H(20) 3.51(4) no . .
H(18) H(20) 2.40(4) no . 4_545
H(19) O(1) 1.90(3) no . .
H(19) O(1) 3.48(3) no . 4_445
H(19) N(2) 3.24(3) no . 4_545
H(19) C(6) 3.373(19) no . 3_555
H(19) H(1) 2.95(3) no . 2_546
H(19) H(3) 3.55(3) no . .
H(19) H(3) 2.96(3) no . 4_545
H(19) H(4) 3.58(3) no . .
H(19) H(7) 2.47(3) no . 3_555
H(19) H(8) 3.39(3) no . 2_545
H(19) H(8) 3.48(3) no . 3_555
H(19) H(12) 3.16(3) no . 2_546
H(19) H(13) 3.41(3) no . 2_546
H(19) H(17) 2.45(3) no . .
H(19) H(18) 2.53(4) no . .
H(19) H(18) 2.58(4) no . 4_445
H(20) O(1) 3.07(3) no . .
H(20) O(1) 3.22(3) no . 4_445
H(20) N(2) 1.91(3) no . 4_545
H(20) C(2) 3.10(3) no . 4_545
H(20) C(3) 2.87(3) no . 4_545
H(20) C(4) 2.81(3) no . 4_545
H(20) H(1) 2.87(3) no . 2_546
H(20) H(2) 3.13(3) no . 4_545
H(20) H(3) 2.47(3) no . 4_545
H(20) H(5) 2.81(3) no . 4_545
H(20) H(7) 2.99(4) no . 3_555
H(20) H(8) 3.58(4) no . 2_545
H(20) H(8) 3.29(3) no . 3_555
H(20) H(12) 2.65(4) no . 2_546
H(20) H(16) 2.95(3) no . 4_445
H(20) H(17) 3.45(4) no . 4_445
H(20) H(18) 3.51(4) no . .
H(20) H(18) 2.40(4) no . 4_445

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(1) H(17) N(3) . . . 2.8419(17) 0.922 1.94(3) 165(2) no
O(1) H(18) O(2) . . 4_545 2.7964(17) 0.917 1.89(3) 171(2) no
O(2) H(19) O(1) . . . 2.7830(17) 0.890 1.90(3) 170(2) no
O(2) H(20) N(2) . . 4_545 2.8605(18) 0.952 1.91(3) 175(2) no

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 998435'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_N,N-BisoQBPEN-ZnClO4-111018

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

_chemical_formula_sum            'C36 H38 Cl2 N6 O10 Zn'
_chemical_formula_moiety         'C36 H38 Cl2 N6 O10 Zn'
_chemical_formula_weight         851.02
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.0540(9)
_cell_length_b                   14.3530(8)
_cell_length_c                   21.7345(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.903(4)
_cell_angle_gamma                90.0000
_cell_volume                     3755.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11182
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760.00
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.842

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28756
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8511
_reflns_number_gt                7635
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1377
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8511
_refine_ls_number_parameters     541
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0730P)²+4.1952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65243(2) 0.094385(18) 0.316085(12) 0.02602(10) Uani 1.0 4 d . . .
Cl1 Cl 0.74592(6) 0.34280(5) 0.12490(3) 0.04110(17) Uani 1.0 4 d . . .
Cl2 Cl 0.26119(6) 0.22671(5) 0.49383(3) 0.04213(17) Uani 1.0 4 d . . .
O1 O 0.66438(19) 0.27377(16) 0.13761(14) 0.0603(7) Uani 1.0 4 d . . .
O2 O 0.85389(19) 0.30100(17) 0.12706(13) 0.0595(7) Uani 1.0 4 d . . .
O3 O 0.7197(3) 0.3857(3) 0.06765(13) 0.0787(9) Uani 1.0 4 d . . .
O4 O 0.7417(3) 0.41296(18) 0.17181(14) 0.0710(8) Uani 1.0 4 d . . .
O5 O 0.2512(2) 0.12959(17) 0.48259(11) 0.0537(6) Uani 1.0 4 d . . .
O6 O 0.1664(3) 0.2520(3) 0.52914(15) 0.0705(11) Uani 0.8000 4 d . . .
O7 O 0.3591(3) 0.2380(3) 0.53393(14) 0.0563(8) Uani 0.8000 4 d . . .
O8 O 0.2649(5) 0.2724(3) 0.44042(15) 0.0748(12) Uani 0.8000 4 d . . .
O9 O 0.262(3) 0.2831(11) 0.5391(6) 0.100(8) Uani 0.2000 4 d . . .
O10 O 0.1603(12) 0.2768(11) 0.4481(7) 0.068(4) Uani 0.2000 4 d . . .
O11 O 0.3443(9) 0.2778(7) 0.4427(5) 0.031(2) Uani 0.2000 4 d . . .
O12 O 0.0531(5) 0.9263(5) 0.0641(3) 0.0769(18) Uani 0.5000 4 d . . .
O13 O -0.0282(6) 0.8956(5) -0.0204(4) 0.092(3) Uani 0.5000 4 d . . .
O14 O 0.0404(5) 0.9005(5) 0.2255(3) 0.1037(18) Uani 0.7000 4 d . . .
O15 O 0.0868(8) 0.8221(8) 0.2444(5) 0.081(4) Uani 0.3000 4 d . . .
N1 N 0.53835(17) 0.08171(14) 0.39084(9) 0.0270(4) Uani 1.0 4 d . . .
N2 N 0.64522(18) -0.05894(15) 0.32048(10) 0.0320(5) Uani 1.0 4 d . . .
N3 N 0.64443(17) 0.23351(14) 0.34819(9) 0.0277(4) Uani 1.0 4 d . . .
N4 N 0.49734(17) 0.11480(14) 0.26582(9) 0.0272(4) Uani 1.0 4 d . . .
N5 N 0.73033(17) 0.05372(14) 0.23349(9) 0.0287(4) Uani 1.0 4 d . . .
N6 N 0.80257(18) 0.06721(16) 0.37033(10) 0.0321(5) Uani 1.0 4 d . . .
C1 C 0.5497(3) -0.01559(17) 0.41313(12) 0.0338(6) Uani 1.0 4 d . . .
C2 C 0.5500(3) -0.08131(18) 0.35831(13) 0.0367(6) Uani 1.0 4 d . . .
C3 C 0.5787(2) 0.15086(17) 0.43664(11) 0.0300(5) Uani 1.0 4 d . . .
C4 C 0.61541(19) 0.24000(17) 0.40612(10) 0.0270(5) Uani 1.0 4 d . . .
C5 C 0.6764(3) 0.31173(18) 0.31778(11) 0.0320(5) Uani 1.0 4 d . . .
C6 C 0.6843(3) 0.39658(17) 0.34542(13) 0.0344(6) Uani 1.0 4 d . . .
C7 C 0.6724(3) 0.49062(18) 0.44056(13) 0.0376(6) Uani 1.0 4 d . . .
C8 C 0.6482(3) 0.4962(2) 0.50101(13) 0.0396(6) Uani 1.0 4 d . . .
C9 C 0.6116(3) 0.4165(2) 0.53201(13) 0.0383(6) Uani 1.0 4 d . . .
C10 C 0.5993(3) 0.33296(19) 0.50238(12) 0.0339(6) Uani 1.0 4 d . . .
C11 C 0.62291(19) 0.32529(17) 0.43929(11) 0.0279(5) Uani 1.0 4 d . . .
C12 C 0.6601(2) 0.40565(17) 0.40789(12) 0.0312(5) Uani 1.0 4 d . . .
C13 C 0.4232(2) 0.10222(17) 0.36767(11) 0.0292(5) Uani 1.0 4 d . . .
C14 C 0.4086(2) 0.11729(16) 0.29864(11) 0.0267(5) Uani 1.0 4 d . . .
C15 C 0.4877(3) 0.13607(17) 0.20418(11) 0.0302(5) Uani 1.0 4 d . . .
C16 C 0.3895(3) 0.15668(17) 0.17449(11) 0.0301(5) Uani 1.0 4 d . . .
C17 C 0.1860(3) 0.17601(18) 0.17927(12) 0.0347(6) Uani 1.0 4 d . . .
C18 C 0.0948(3) 0.1806(2) 0.21392(14) 0.0416(7) Uani 1.0 4 d . . .
C19 C 0.1040(3) 0.1625(3) 0.27759(14) 0.0437(7) Uani 1.0 4 d . . .
C20 C 0.2040(3) 0.14041(19) 0.30620(12) 0.0351(6) Uani 1.0 4 d . . .
C21 C 0.3007(2) 0.13725(16) 0.27168(11) 0.0280(5) Uani 1.0 4 d . . .
C22 C 0.2913(2) 0.15595(16) 0.20745(11) 0.0279(5) Uani 1.0 4 d . . .
C23 C 0.6267(3) -0.08702(17) 0.25569(13) 0.0367(6) Uani 1.0 4 d . . .
C24 C 0.7057(3) -0.03514(18) 0.21640(12) 0.0318(5) Uani 1.0 4 d . . .
C25 C 0.7494(3) -0.0747(2) 0.16494(13) 0.0399(6) Uani 1.0 4 d . . .
C26 C 0.8178(3) -0.0219(3) 0.12962(13) 0.0426(7) Uani 1.0 4 d . . .
C27 C 0.8426(3) 0.0681(3) 0.14706(13) 0.0392(6) Uani 1.0 4 d . . .
C28 C 0.7978(2) 0.10398(18) 0.19944(12) 0.0314(5) Uani 1.0 4 d . . .
C29 C 0.7518(3) -0.09523(17) 0.34723(13) 0.0369(6) Uani 1.0 4 d . . .
C30 C 0.8322(3) -0.02285(19) 0.37333(12) 0.0340(6) Uani 1.0 4 d . . .
C31 C 0.9350(3) -0.0504(3) 0.39905(14) 0.0438(7) Uani 1.0 4 d . . .
C32 C 1.0080(3) 0.0157(3) 0.42255(15) 0.0481(8) Uani 1.0 4 d . . .
C33 C 0.9770(3) 0.1085(3) 0.42062(14) 0.0445(7) Uani 1.0 4 d . . .
C34 C 0.8745(3) 0.1317(2) 0.39414(13) 0.0373(6) Uani 1.0 4 d . . .
C35 C 0.0702(4) 0.8653(4) 0.0104(3) 0.0823(15) Uani 1.0 4 d . . .
C36 C 0.0459(5) 0.8382(4) 0.1786(3) 0.0931(16) Uani 1.0 4 d . . .
H1A H 0.4871 -0.0312 0.4391 0.0406 Uiso 1.0 4 calc R . .
H1B H 0.6198 -0.0225 0.4385 0.0406 Uiso 1.0 4 calc R . .
H2A H 0.5559 -0.1465 0.3729 0.0440 Uiso 1.0 4 calc R . .
H2B H 0.4797 -0.0748 0.3331 0.0440 Uiso 1.0 4 calc R . .
H3A H 0.6420 0.1243 0.4616 0.0360 Uiso 1.0 4 calc R . .
H3B H 0.5188 0.1653 0.4647 0.0360 Uiso 1.0 4 calc R . .
H5 H 0.6936 0.3065 0.2758 0.0384 Uiso 1.0 4 calc R . .
H6 H 0.7060 0.4495 0.3227 0.0413 Uiso 1.0 4 calc R . .
H7 H 0.6978 0.5444 0.4201 0.0451 Uiso 1.0 4 calc R . .
H8 H 0.6561 0.5538 0.5223 0.0475 Uiso 1.0 4 calc R . .
H9 H 0.5953 0.4211 0.5742 0.0459 Uiso 1.0 4 calc R . .
H10 H 0.5749 0.2799 0.5241 0.0407 Uiso 1.0 4 calc R . .
H13A H 0.3973 0.1588 0.3887 0.0350 Uiso 1.0 4 calc R . .
H13B H 0.3748 0.0500 0.3792 0.0350 Uiso 1.0 4 calc R . .
H15 H 0.5530 0.1363 0.1814 0.0363 Uiso 1.0 4 calc R . .
H16 H 0.3865 0.1715 0.1318 0.0361 Uiso 1.0 4 calc R . .
H17 H 0.1785 0.1863 0.1361 0.0417 Uiso 1.0 4 calc R . .
H18 H 0.0245 0.1962 0.1949 0.0499 Uiso 1.0 4 calc R . .
H19 H 0.0397 0.1656 0.3010 0.0524 Uiso 1.0 4 calc R . .
H20 H 0.2088 0.1273 0.3491 0.0421 Uiso 1.0 4 calc R . .
H23A H 0.5492 -0.0731 0.2415 0.0441 Uiso 1.0 4 calc R . .
H23B H 0.6388 -0.1549 0.2517 0.0441 Uiso 1.0 4 calc R . .
H25 H 0.7326 -0.1374 0.1540 0.0479 Uiso 1.0 4 calc R . .
H26 H 0.8475 -0.0476 0.0936 0.0511 Uiso 1.0 4 calc R . .
H27 H 0.8899 0.1052 0.1234 0.0470 Uiso 1.0 4 calc R . .
H28 H 0.8155 0.1660 0.2115 0.0377 Uiso 1.0 4 calc R . .
H29A H 0.7887 -0.1306 0.3149 0.0443 Uiso 1.0 4 calc R . .
H29B H 0.7356 -0.1397 0.3805 0.0443 Uiso 1.0 4 calc R . .
H31 H 0.9547 -0.1145 0.4004 0.0526 Uiso 1.0 4 calc R . .
H32 H 1.0788 -0.0021 0.4399 0.0578 Uiso 1.0 4 calc R . .
H33 H 1.0255 0.1553 0.4373 0.0534 Uiso 1.0 4 calc R . .
H34 H 0.8534 0.1955 0.3925 0.0448 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_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 2.189(2) yes . .
Zn1 N2 2.205(3) yes . .
Zn1 N3 2.119(2) yes . .
Zn1 N4 2.137(2) yes . .
Zn1 N5 2.148(2) yes . .
Zn1 N6 2.145(3) yes . .
Cl1 O1 1.432(3) yes . .
Cl1 O2 1.432(3) yes . .
Cl1 O3 1.410(3) yes . .
Cl1 O4 1.436(3) yes . .
Cl2 O5 1.419(3) yes . .
Cl2 O6 1.454(4) yes . .
Cl2 O7 1.440(3) yes . .
Cl2 O8 1.336(4) yes . .
Cl2 O9 1.273(14) yes . .
Cl2 O10 1.691(15) yes . .
Cl2 O11 1.700(11) yes . .
O6 O9 1.24(3) yes . .
O7 O9 1.35(3) yes . .
O8 O10 1.282(16) yes . .
O8 O11 0.959(13) yes . .
O12 C35 1.481(9) yes . .
O13 C35 1.402(9) yes . .
O14 O15 1.313(13) yes . .
O14 C36 1.361(9) yes . .
O15 C36 1.506(12) yes . .
N1 C1 1.482(4) yes . .
N1 C3 1.471(3) yes . .
N1 C13 1.482(4) yes . .
N2 C2 1.480(4) yes . .
N2 C23 1.471(4) yes . .
N2 C29 1.478(4) yes . .
N3 C4 1.327(3) yes . .
N3 C5 1.368(4) yes . .
N4 C14 1.316(4) yes . .
N4 C15 1.373(3) yes . .
N5 C24 1.357(4) yes . .
N5 C28 1.338(4) yes . .
N6 C30 1.342(4) yes . .
N6 C34 1.353(4) yes . .
C1 C2 1.520(4) yes . .
C3 C4 1.517(4) yes . .
C4 C11 1.421(4) yes . .
C5 C6 1.359(4) yes . .
C6 C12 1.409(4) yes . .
C7 C8 1.362(4) yes . .
C7 C12 1.415(4) yes . .
C8 C9 1.409(4) yes . .
C9 C10 1.366(4) yes . .
C10 C11 1.419(4) yes . .
C11 C12 1.424(4) yes . .
C13 C14 1.517(4) yes . .
C14 C21 1.429(4) yes . .
C15 C16 1.352(4) yes . .
C16 C22 1.414(4) yes . .
C17 C18 1.365(4) yes . .
C17 C22 1.412(4) yes . .
C18 C19 1.407(5) yes . .
C19 C20 1.365(4) yes . .
C20 C21 1.418(4) yes . .
C21 C22 1.420(4) yes . .
C23 C24 1.507(4) yes . .
C24 C25 1.382(4) yes . .
C25 C26 1.381(5) yes . .
C26 C27 1.375(5) yes . .
C27 C28 1.384(4) yes . .
C29 C30 1.512(4) yes . .
C30 C31 1.390(4) yes . .
C31 C32 1.375(5) yes . .
C32 C33 1.383(5) yes . .
C33 C34 1.377(4) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 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
N1 Zn1 N2 81.79(8) yes . . .
N1 Zn1 N3 78.06(8) yes . . .
N1 Zn1 N4 79.90(8) yes . . .
N1 Zn1 N5 156.25(8) yes . . .
N1 Zn1 N6 96.96(8) yes . . .
N2 Zn1 N3 157.49(8) yes . . .
N2 Zn1 N4 97.10(8) yes . . .
N2 Zn1 N5 77.58(8) yes . . .
N2 Zn1 N6 80.14(9) yes . . .
N3 Zn1 N4 89.19(8) yes . . .
N3 Zn1 N5 124.07(8) yes . . .
N3 Zn1 N6 92.38(9) yes . . .
N4 Zn1 N5 91.04(8) yes . . .
N4 Zn1 N6 176.13(9) yes . . .
N5 Zn1 N6 91.01(8) yes . . .
O1 Cl1 O2 109.59(15) yes . . .
O1 Cl1 O3 110.29(19) yes . . .
O1 Cl1 O4 107.38(18) yes . . .
O2 Cl1 O3 112.01(19) yes . . .
O2 Cl1 O4 109.61(17) yes . . .
O3 Cl1 O4 107.83(19) yes . . .
O5 Cl2 O6 105.9(2) yes . . .
O5 Cl2 O7 105.91(18) yes . . .
O5 Cl2 O8 109.79(18) yes . . .
O5 Cl2 O9 138.9(7) yes . . .
O5 Cl2 O10 105.3(5) yes . . .
O5 Cl2 O11 111.0(4) yes . . .
O6 Cl2 O7 107.12(19) yes . . .
O6 Cl2 O8 113.5(3) yes . . .
O6 Cl2 O9 53.7(12) yes . . .
O6 Cl2 O10 69.1(6) yes . . .
O6 Cl2 O11 137.9(4) yes . . .
O7 Cl2 O8 114.1(3) yes . . .
O7 Cl2 O9 59.3(12) yes . . .
O7 Cl2 O10 148.2(6) yes . . .
O7 Cl2 O11 81.7(4) yes . . .
O8 Cl2 O9 111.1(7) yes . . .
O8 Cl2 O10 48.4(6) yes . . .
O8 Cl2 O11 34.2(5) yes . . .
O9 Cl2 O10 99.2(11) yes . . .
O9 Cl2 O11 104.5(10) yes . . .
O10 Cl2 O11 82.1(6) yes . . .
Cl2 O6 O9 55.7(8) yes . . .
Cl2 O7 O9 54.2(7) yes . . .
Cl2 O8 O10 80.5(7) yes . . .
Cl2 O8 O11 94.2(7) yes . . .
O10 O8 O11 167.1(10) yes . . .
Cl2 O9 O6 70.6(10) yes . . .
Cl2 O9 O7 66.6(10) yes . . .
O6 O9 O7 127.9(12) yes . . .
Cl2 O10 O8 51.2(6) yes . . .
Cl2 O11 O8 51.6(6) yes . . .
O15 O14 C36 68.5(6) yes . . .
O14 O15 C36 57.3(6) yes . . .
Zn1 N1 C1 105.65(15) yes . . .
Zn1 N1 C3 104.33(15) yes . . .
Zn1 N1 C13 110.13(15) yes . . .
C1 N1 C3 113.12(19) yes . . .
C1 N1 C13 111.6(2) yes . . .
C3 N1 C13 111.60(19) yes . . .
Zn1 N2 C2 105.90(16) yes . . .
Zn1 N2 C23 103.68(15) yes . . .
Zn1 N2 C29 109.48(15) yes . . .
C2 N2 C23 112.8(3) yes . . .
C2 N2 C29 112.8(2) yes . . .
C23 N2 C29 111.5(3) yes . . .
Zn1 N3 C4 113.40(16) yes . . .
Zn1 N3 C5 126.56(17) yes . . .
C4 N3 C5 119.7(2) yes . . .
Zn1 N4 C14 116.14(16) yes . . .
Zn1 N4 C15 123.89(17) yes . . .
C14 N4 C15 119.5(2) yes . . .
Zn1 N5 C24 112.64(17) yes . . .
Zn1 N5 C28 128.26(17) yes . . .
C24 N5 C28 119.1(3) yes . . .
Zn1 N6 C30 114.66(17) yes . . .
Zn1 N6 C34 126.29(19) yes . . .
C30 N6 C34 118.5(3) yes . . .
N1 C1 C2 109.4(2) yes . . .
N2 C2 C1 109.5(3) yes . . .
N1 C3 C4 111.52(19) yes . . .
N3 C4 C3 116.9(2) yes . . .
N3 C4 C11 121.9(3) yes . . .
C3 C4 C11 121.1(2) yes . . .
N3 C5 C6 122.5(3) yes . . .
C5 C6 C12 119.7(3) yes . . .
C8 C7 C12 120.8(3) yes . . .
C7 C8 C9 120.1(3) yes . . .
C8 C9 C10 121.1(3) yes . . .
C9 C10 C11 120.1(3) yes . . .
C4 C11 C10 123.1(3) yes . . .
C4 C11 C12 117.9(3) yes . . .
C10 C11 C12 118.9(3) yes . . .
C6 C12 C7 122.8(3) yes . . .
C6 C12 C11 118.2(3) yes . . .
C7 C12 C11 119.0(3) yes . . .
N1 C13 C14 115.1(2) yes . . .
N4 C14 C13 118.4(2) yes . . .
N4 C14 C21 122.1(3) yes . . .
C13 C14 C21 119.4(3) yes . . .
N4 C15 C16 122.9(3) yes . . .
C15 C16 C22 119.4(3) yes . . .
C18 C17 C22 120.2(3) yes . . .
C17 C18 C19 120.5(3) yes . . .
C18 C19 C20 121.0(3) yes . . .
C19 C20 C21 119.8(3) yes . . .
C14 C21 C20 123.0(3) yes . . .
C14 C21 C22 117.8(3) yes . . .
C20 C21 C22 119.2(3) yes . . .
C16 C22 C17 122.4(3) yes . . .
C16 C22 C21 118.2(3) yes . . .
C17 C22 C21 119.3(3) yes . . .
N2 C23 C24 109.7(3) yes . . .
N5 C24 C23 116.4(3) yes . . .
N5 C24 C25 121.3(3) yes . . .
C23 C24 C25 122.2(3) yes . . .
C24 C25 C26 119.2(3) yes . . .
C25 C26 C27 119.3(3) yes . . .
C26 C27 C28 119.2(3) yes . . .
N5 C28 C27 121.8(3) yes . . .
N2 C29 C30 115.7(2) yes . . .
N6 C30 C29 118.6(3) yes . . .
N6 C30 C31 121.5(3) yes . . .
C29 C30 C31 119.8(3) yes . . .
C30 C31 C32 119.6(3) yes . . .
C31 C32 C33 119.1(3) yes . . .
C32 C33 C34 118.8(3) yes . . .
N6 C34 C33 122.5(3) yes . . .
O12 C35 O13 92.6(5) yes . . .
O14 C36 O15 54.2(6) yes . . .
N1 C1 H1A 109.787 no . . .
N1 C1 H1B 109.792 no . . .
C2 C1 H1A 109.792 no . . .
C2 C1 H1B 109.795 no . . .
H1A C1 H1B 108.245 no . . .
N2 C2 H2A 109.774 no . . .
N2 C2 H2B 109.780 no . . .
C1 C2 H2A 109.770 no . . .
C1 C2 H2B 109.775 no . . .
H2A C2 H2B 108.231 no . . .
N1 C3 H3A 109.324 no . . .
N1 C3 H3B 109.333 no . . .
C4 C3 H3A 109.312 no . . .
C4 C3 H3B 109.315 no . . .
H3A C3 H3B 107.962 no . . .
N3 C5 H5 118.754 no . . .
C6 C5 H5 118.762 no . . .
C5 C6 H6 120.154 no . . .
C12 C6 H6 120.159 no . . .
C8 C7 H7 119.585 no . . .
C12 C7 H7 119.604 no . . .
C7 C8 H8 119.962 no . . .
C9 C8 H8 119.969 no . . .
C8 C9 H9 119.458 no . . .
C10 C9 H9 119.468 no . . .
C9 C10 H10 119.959 no . . .
C11 C10 H10 119.944 no . . .
N1 C13 H13A 108.501 no . . .
N1 C13 H13B 108.502 no . . .
C14 C13 H13A 108.505 no . . .
C14 C13 H13B 108.501 no . . .
H13A C13 H13B 107.507 no . . .
N4 C15 H15 118.564 no . . .
C16 C15 H15 118.566 no . . .
C15 C16 H16 120.280 no . . .
C22 C16 H16 120.273 no . . .
C18 C17 H17 119.918 no . . .
C22 C17 H17 119.919 no . . .
C17 C18 H18 119.745 no . . .
C19 C18 H18 119.725 no . . .
C18 C19 H19 119.508 no . . .
C20 C19 H19 119.508 no . . .
C19 C20 H20 120.111 no . . .
C21 C20 H20 120.109 no . . .
N2 C23 H23A 109.718 no . . .
N2 C23 H23B 109.722 no . . .
C24 C23 H23A 109.714 no . . .
C24 C23 H23B 109.716 no . . .
H23A C23 H23B 108.206 no . . .
C24 C25 H25 120.409 no . . .
C26 C25 H25 120.406 no . . .
C25 C26 H26 120.351 no . . .
C27 C26 H26 120.347 no . . .
C26 C27 H27 120.379 no . . .
C28 C27 H27 120.379 no . . .
N5 C28 H28 119.088 no . . .
C27 C28 H28 119.078 no . . .
N2 C29 H29A 108.352 no . . .
N2 C29 H29B 108.348 no . . .
C30 C29 H29A 108.354 no . . .
C30 C29 H29B 108.364 no . . .
H29A C29 H29B 107.430 no . . .
C30 C31 H31 120.221 no . . .
C32 C31 H31 120.215 no . . .
C31 C32 H32 120.444 no . . .
C33 C32 H32 120.451 no . . .
C32 C33 H33 120.615 no . . .
C34 C33 H33 120.617 no . . .
N6 C34 H34 118.744 no . . .
C33 C34 H34 118.732 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Zn1 N2 C2 13.63(11) no . . . .
N1 Zn1 N2 C23 132.63(12) no . . . .
N1 Zn1 N2 C29 -108.27(13) no . . . .
N2 Zn1 N1 C1 16.68(11) no . . . .
N2 Zn1 N1 C3 136.18(12) no . . . .
N2 Zn1 N1 C13 -103.94(12) no . . . .
N1 Zn1 N3 C4 23.71(12) no . . . .
N1 Zn1 N3 C5 -163.34(17) no . . . .
N3 Zn1 N1 C1 -153.22(12) no . . . .
N3 Zn1 N1 C3 -33.72(10) no . . . .
N3 Zn1 N1 C13 86.16(12) no . . . .
N1 Zn1 N4 C14 4.17(13) no . . . .
N1 Zn1 N4 C15 176.09(16) no . . . .
N4 Zn1 N1 C1 115.46(12) no . . . .
N4 Zn1 N1 C3 -125.04(12) no . . . .
N4 Zn1 N1 C13 -5.16(11) no . . . .
N1 Zn1 N5 C24 -11.2(3) no . . . .
N1 Zn1 N5 C28 169.49(14) no . . . .
N5 Zn1 N1 C1 46.5(3) no . . . .
N5 Zn1 N1 C3 166.00(14) no . . . .
N5 Zn1 N1 C13 -74.1(3) no . . . .
N1 Zn1 N6 C30 90.59(15) no . . . .
N1 Zn1 N6 C34 -98.30(17) no . . . .
N6 Zn1 N1 C1 -62.25(12) no . . . .
N6 Zn1 N1 C3 57.25(12) no . . . .
N6 Zn1 N1 C13 177.13(12) no . . . .
N2 Zn1 N3 C4 -3.2(3) no . . . .
N2 Zn1 N3 C5 169.71(15) no . . . .
N3 Zn1 N2 C2 40.2(3) no . . . .
N3 Zn1 N2 C23 159.24(16) no . . . .
N3 Zn1 N2 C29 -81.7(3) no . . . .
N2 Zn1 N4 C14 84.48(14) no . . . .
N2 Zn1 N4 C15 -103.60(15) no . . . .
N4 Zn1 N2 C2 -65.04(12) no . . . .
N4 Zn1 N2 C23 53.96(12) no . . . .
N4 Zn1 N2 C29 173.06(12) no . . . .
N2 Zn1 N5 C24 19.05(12) no . . . .
N2 Zn1 N5 C28 -160.25(17) no . . . .
N5 Zn1 N2 C2 -154.54(13) no . . . .
N5 Zn1 N2 C23 -35.54(11) no . . . .
N5 Zn1 N2 C29 83.56(13) no . . . .
N2 Zn1 N6 C30 10.21(14) no . . . .
N2 Zn1 N6 C34 -178.68(18) no . . . .
N6 Zn1 N2 C2 112.22(13) no . . . .
N6 Zn1 N2 C23 -128.78(13) no . . . .
N6 Zn1 N2 C29 -9.68(12) no . . . .
N3 Zn1 N4 C14 -73.85(14) no . . . .
N3 Zn1 N4 C15 98.08(15) no . . . .
N4 Zn1 N3 C4 103.56(13) no . . . .
N4 Zn1 N3 C5 -83.50(16) no . . . .
N3 Zn1 N5 C24 -167.72(11) no . . . .
N3 Zn1 N5 C28 13.0(2) no . . . .
N5 Zn1 N3 C4 -165.73(11) no . . . .
N5 Zn1 N3 C5 7.2(2) no . . . .
N3 Zn1 N6 C30 168.84(14) no . . . .
N3 Zn1 N6 C34 -20.05(18) no . . . .
N6 Zn1 N3 C4 -72.90(14) no . . . .
N6 Zn1 N3 C5 100.04(16) no . . . .
N4 Zn1 N5 C24 -78.00(13) no . . . .
N4 Zn1 N5 C28 102.71(16) no . . . .
N5 Zn1 N4 C14 162.09(14) no . . . .
N5 Zn1 N4 C15 -25.99(15) no . . . .
N5 Zn1 N6 C30 -67.00(15) no . . . .
N5 Zn1 N6 C34 104.12(17) no . . . .
N6 Zn1 N5 C24 98.72(13) no . . . .
N6 Zn1 N5 C28 -80.58(17) no . . . .
O5 Cl2 O6 O9 139.78(15) no . . . .
O5 Cl2 O7 O9 -137.95(14) no . . . .
O5 Cl2 O8 O10 93.23(19) no . . . .
O5 Cl2 O8 O11 -98.6(3) no . . . .
O5 Cl2 O9 O6 -71.0(16) no . . . .
O5 Cl2 O9 O7 78.6(17) no . . . .
O5 Cl2 O10 O8 -103.1(5) no . . . .
O5 Cl2 O11 O8 94.6(5) no . . . .
O6 Cl2 O7 O9 -25.3(3) no . . . .
O7 Cl2 O6 O9 27.1(3) no . . . .
O6 Cl2 O8 O10 -25.0(3) no . . . .
O6 Cl2 O8 O11 143.2(3) no . . . .
O8 Cl2 O6 O9 -99.7(3) no . . . .
O6 Cl2 O9 O6 -0.0(2) no . . . .
O6 Cl2 O9 O7 149.6(9) no . . . .
O9 Cl2 O6 O9 0.0(9) no . . . .
O6 Cl2 O10 O8 155.5(7) no . . . .
O10 Cl2 O6 O9 -119.5(6) no . . . .
O6 Cl2 O11 O8 -55.1(8) no . . . .
O11 Cl2 O6 O9 -69.5(6) no . . . .
O7 Cl2 O8 O10 -148.08(19) no . . . .
O7 Cl2 O8 O11 20.1(4) no . . . .
O8 Cl2 O7 O9 101.2(2) no . . . .
O7 Cl2 O9 O6 -149.6(9) no . . . .
O7 Cl2 O9 O7 0.00(16) no . . . .
O9 Cl2 O7 O9 -0.0(9) no . . . .
O7 Cl2 O10 O8 66.5(11) no . . . .
O10 Cl2 O7 O9 52.5(10) no . . . .
O7 Cl2 O11 O8 -161.5(6) no . . . .
O11 Cl2 O7 O9 112.5(4) no . . . .
O8 Cl2 O9 O6 104.2(6) no . . . .
O8 Cl2 O9 O7 -106.2(5) no . . . .
O9 Cl2 O8 O10 -83.4(13) no . . . .
O9 Cl2 O8 O11 84.8(13) no . . . .
O8 Cl2 O10 O8 -0.00(19) no . . . .
O10 Cl2 O8 O10 -0.0(7) no . . . .
O10 Cl2 O8 O11 168.2(8) no . . . .
O8 Cl2 O11 O8 0.0(3) no . . . .
O11 Cl2 O8 O10 -168.2(7) no . . . .
O11 Cl2 O8 O11 0.0(6) no . . . .
O9 Cl2 O10 O8 110.2(11) no . . . .
O10 Cl2 O9 O6 55.4(8) no . . . .
O10 Cl2 O9 O7 -155.0(6) no . . . .
O9 Cl2 O11 O8 -106.4(12) no . . . .
O11 Cl2 O9 O6 139.6(5) no . . . .
O11 Cl2 O9 O7 -70.8(6) no . . . .
O10 Cl2 O11 O8 -8.9(7) no . . . .
O11 Cl2 O10 O8 6.7(5) no . . . .
Cl2 O6 O9 Cl2 -0.00(4) no . . . .
Cl2 O6 O9 O7 -36.1(9) no . . . .
Cl2 O7 O9 Cl2 -0.00(4) no . . . .
Cl2 O7 O9 O6 37.2(9) no . . . .
Cl2 O8 O10 Cl2 -0.00(3) no . . . .
Cl2 O8 O11 Cl2 0.00(3) no . . . .
O15 O14 C36 O15 -0.0(5) no . . . .
C36 O14 O15 C36 0.0(3) no . . . .
O14 O15 C36 O14 0.0(3) no . . . .
Zn1 N1 C1 C2 -44.6(2) no . . . .
Zn1 N1 C3 C4 39.71(19) no . . . .
Zn1 N1 C13 C14 5.7(3) no . . . .
C1 N1 C3 C4 154.03(19) no . . . .
C3 N1 C1 C2 -158.11(18) no . . . .
C1 N1 C13 C14 -111.3(2) no . . . .
C13 N1 C1 C2 75.1(3) no . . . .
C3 N1 C13 C14 121.1(2) no . . . .
C13 N1 C3 C4 -79.2(3) no . . . .
Zn1 N2 C2 C1 -41.9(2) no . . . .
Zn1 N2 C23 C24 46.9(2) no . . . .
Zn1 N2 C29 C30 8.5(3) no . . . .
C2 N2 C23 C24 161.00(19) no . . . .
C23 N2 C2 C1 -154.61(19) no . . . .
C2 N2 C29 C30 -109.2(3) no . . . .
C29 N2 C2 C1 77.9(3) no . . . .
C23 N2 C29 C30 122.6(3) no . . . .
C29 N2 C23 C24 -70.8(3) no . . . .
Zn1 N3 C4 C3 -7.7(3) no . . . .
Zn1 N3 C4 C11 169.49(14) no . . . .
Zn1 N3 C5 C6 -169.69(15) no . . . .
C4 N3 C5 C6 2.9(4) no . . . .
C5 N3 C4 C3 178.82(19) no . . . .
C5 N3 C4 C11 -4.0(4) no . . . .
Zn1 N4 C14 C13 -2.2(3) no . . . .
Zn1 N4 C14 C21 175.32(14) no . . . .
Zn1 N4 C15 C16 -174.05(14) no . . . .
C14 N4 C15 C16 -2.4(4) no . . . .
C15 N4 C14 C13 -174.47(18) no . . . .
C15 N4 C14 C21 3.0(4) no . . . .
Zn1 N5 C24 C23 2.3(3) no . . . .
Zn1 N5 C24 C25 -178.93(16) no . . . .
Zn1 N5 C28 C27 179.67(14) no . . . .
C24 N5 C28 C27 0.4(4) no . . . .
C28 N5 C24 C23 -178.37(19) no . . . .
C28 N5 C24 C25 0.4(4) no . . . .
Zn1 N6 C30 C29 -8.6(3) no . . . .
Zn1 N6 C30 C31 170.61(16) no . . . .
Zn1 N6 C34 C33 -170.10(16) no . . . .
C30 N6 C34 C33 0.7(4) no . . . .
C34 N6 C30 C29 179.5(2) no . . . .
C34 N6 C30 C31 -1.3(4) no . . . .
N1 C1 C2 N2 60.7(3) no . . . .
N1 C3 C4 N3 -23.4(3) no . . . .
N1 C3 C4 C11 159.35(18) no . . . .
N3 C4 C11 C10 -175.80(19) no . . . .
N3 C4 C11 C12 1.7(4) no . . . .
C3 C4 C11 C10 1.3(4) no . . . .
C3 C4 C11 C12 178.78(18) no . . . .
N3 C5 C6 C12 0.6(4) no . . . .
C5 C6 C12 C7 176.4(3) no . . . .
C5 C6 C12 C11 -2.8(4) no . . . .
C8 C7 C12 C6 -179.8(3) no . . . .
C8 C7 C12 C11 -0.6(4) no . . . .
C12 C7 C8 C9 0.7(4) no . . . .
C7 C8 C9 C10 -0.2(5) no . . . .
C8 C9 C10 C11 -0.3(4) no . . . .
C9 C10 C11 C4 177.9(3) no . . . .
C9 C10 C11 C12 0.4(4) no . . . .
C4 C11 C12 C6 1.7(4) no . . . .
C4 C11 C12 C7 -177.57(19) no . . . .
C10 C11 C12 C6 179.3(2) no . . . .
C10 C11 C12 C7 0.0(4) no . . . .
N1 C13 C14 N4 -2.6(3) no . . . .
N1 C13 C14 C21 179.84(18) no . . . .
N4 C14 C21 C20 -179.9(2) no . . . .
N4 C14 C21 C22 -0.8(4) no . . . .
C13 C14 C21 C20 -2.4(4) no . . . .
C13 C14 C21 C22 176.63(18) no . . . .
N4 C15 C16 C22 -0.5(4) no . . . .
C15 C16 C22 C17 -179.5(2) no . . . .
C15 C16 C22 C21 2.6(4) no . . . .
C18 C17 C22 C16 -175.5(3) no . . . .
C18 C17 C22 C21 2.3(4) no . . . .
C22 C17 C18 C19 -2.1(4) no . . . .
C17 C18 C19 C20 0.4(5) no . . . .
C18 C19 C20 C21 1.1(5) no . . . .
C19 C20 C21 C14 178.2(3) no . . . .
C19 C20 C21 C22 -0.8(4) no . . . .
C14 C21 C22 C16 -2.0(3) no . . . .
C14 C21 C22 C17 -179.96(19) no . . . .
C20 C21 C22 C16 177.1(2) no . . . .
C20 C21 C22 C17 -0.8(4) no . . . .
N2 C23 C24 N5 -35.0(3) no . . . .
N2 C23 C24 C25 146.2(2) no . . . .
N5 C24 C25 C26 -1.3(4) no . . . .
C23 C24 C25 C26 177.5(3) no . . . .
C24 C25 C26 C27 1.2(4) no . . . .
C25 C26 C27 C28 -0.4(4) no . . . .
C26 C27 C28 N5 -0.4(4) no . . . .
N2 C29 C30 N6 -0.3(4) no . . . .
N2 C29 C30 C31 -179.5(2) no . . . .
N6 C30 C31 C32 0.6(5) no . . . .
C29 C30 C31 C32 179.8(3) no . . . .
C30 C31 C32 C33 0.6(5) no . . . .
C31 C32 C33 C34 -1.1(5) no . . . .
C32 C33 C34 N6 0.5(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
N3 C12 2.793(4) no . .
N3 C13 3.310(4) no . .
N3 C14 3.422(3) no . .
N3 C34 3.246(4) no . .
N4 C2 3.498(4) no . .
N4 C22 2.794(4) no . .
N4 C23 3.303(4) no . .
N4 C24 3.516(4) no . .
N5 C15 3.188(4) no . .
N5 C26 2.762(4) no . .
N5 C29 3.269(4) no . .
N5 C30 3.402(4) no . .
N6 C1 3.443(4) no . .
N6 C3 3.346(4) no . .
N6 C4 3.467(4) no . .
N6 C32 2.771(4) no . .
C1 C14 3.506(4) no . .
C1 C29 3.105(4) no . .
C1 C30 3.557(4) no . .
C2 C13 3.058(4) no . .
C2 C14 3.534(4) no . .
C2 C30 3.503(4) no . .
C3 C10 2.983(4) no . .
C3 C14 3.579(4) no . .
C4 C6 2.755(4) no . .
C4 C13 3.128(4) no . .
C4 C34 3.509(4) no . .
C5 C11 2.757(4) no . .
C7 C10 2.797(4) no . .
C8 C11 2.805(4) no . .
C9 C12 2.793(4) no . .
C13 C20 2.951(4) no . .
C14 C16 2.755(4) no . .
C15 C21 2.752(4) no . .
C15 C24 3.597(4) no . .
C17 C20 2.803(4) no . .
C18 C21 2.794(4) no . .
C19 C22 2.790(4) no . .
C23 C30 3.589(4) no . .
C24 C27 2.728(4) no . .
C24 C29 2.996(4) no . .
C25 C28 2.727(4) no . .
C30 C33 2.734(5) no . .
C31 C34 2.715(5) no . .
Cl1 O15 3.413(10) no . 2_645
O1 C2 3.322(4) no . 2_655
O1 C10 3.371(4) no . 4_554
O1 C15 3.293(4) no . .
O1 C28 3.180(4) no . .
O2 O15 2.866(11) no . 2_645
O2 C27 3.375(4) no . .
O2 C28 3.322(4) no . .
O2 C31 3.390(4) no . 2_755
O3 C1 3.587(5) no . 2_655
O3 C3 3.283(4) no . 4_554
O4 O14 3.364(7) no . 2_645
O4 O15 2.986(11) no . 2_645
O4 C2 3.545(5) no . 2_655
O4 C13 3.448(4) no . 2_655
O4 C14 3.523(4) no . 2_655
O4 C20 3.359(4) no . 2_655
O4 C21 3.492(4) no . 2_655
O5 C13 3.349(4) no . .
O5 C32 3.547(4) no . 1_455
O5 C33 3.519(4) no . 1_455
O6 O13 2.651(8) no . 2_545
O6 C17 3.420(5) no . 4_555
O6 C31 3.535(6) no . 3_656
O6 C35 3.357(7) no . 2_545
O7 C1 3.549(5) no . 3_656
O7 C2 3.389(5) no . 3_656
O7 C10 3.304(5) no . .
O7 C16 3.412(4) no . 4_555
O8 C13 3.523(5) no . .
O8 C20 3.524(5) no . .
O8 C25 3.171(5) no . 2_655
O8 C26 3.446(5) no . 2_655
O9 O13 3.25(3) no . 2_545
O9 C7 3.368(16) no . 3_666
O9 C8 3.475(17) no . 3_666
O9 C16 3.364(16) no . 4_555
O9 C17 3.278(16) no . 4_555
O10 O12 3.350(16) no . 2_545
O10 O13 2.858(17) no . 2_545
O10 C25 3.469(16) no . 2_655
O10 C26 3.364(16) no . 2_655
O10 C33 3.308(15) no . 1_455
O10 C35 3.224(16) no . 2_545
O11 C3 3.371(11) no . .
O11 C4 3.445(11) no . .
O11 C8 3.466(10) no . 3_666
O11 C10 3.370(11) no . .
O11 C11 3.431(11) no . .
O11 C13 3.174(10) no . .
O11 C25 3.311(10) no . 2_655
O12 O10 3.350(16) no . 2_555
O12 O13 2.738(10) no . 3_575
O12 O14 3.539(9) no . .
O12 C7 3.442(7) no . 2_655
O12 C12 3.493(7) no . 2_655
O12 C26 3.321(7) no . 1_465
O12 C36 2.797(9) no . .
O13 O6 2.651(8) no . 2_555
O13 O9 3.25(3) no . 2_555
O13 O10 2.858(17) no . 2_555
O13 O12 2.738(10) no . 3_575
O13 O13 3.190(10) no . 3_575
O13 C35 3.477(9) no . 3_575
O14 O4 3.364(7) no . 2_655
O14 O12 3.539(9) no . .
O14 C26 3.495(7) no . 1_465
O15 Cl1 3.413(10) no . 2_655
O15 O2 2.866(11) no . 2_655
O15 O4 2.986(11) no . 2_655
O15 C5 3.223(11) no . 2_655
O15 C18 3.153(11) no . 2_555
O15 C19 3.264(11) no . 2_555
C1 O3 3.587(5) no . 2_645
C1 O7 3.549(5) no . 3_656
C2 O1 3.322(4) no . 2_645
C2 O4 3.545(5) no . 2_645
C2 O7 3.389(5) no . 3_656
C3 O3 3.283(4) no . 4_555
C3 O11 3.371(11) no . .
C4 O11 3.445(11) no . .
C5 O15 3.223(11) no . 2_645
C5 C36 3.366(7) no . 2_645
C6 C36 3.424(7) no . 2_645
C7 O9 3.368(16) no . 3_666
C7 O12 3.442(7) no . 2_645
C7 C16 3.507(4) no . 2_655
C8 O9 3.475(17) no . 3_666
C8 O11 3.466(10) no . 3_666
C8 C8 3.573(4) no . 3_666
C8 C9 3.416(4) no . 3_666
C8 C26 3.399(4) no . 4_555
C9 C8 3.416(4) no . 3_666
C9 C26 3.526(4) no . 4_555
C10 O1 3.371(4) no . 4_555
C10 O7 3.304(5) no . .
C10 O11 3.370(11) no . .
C11 O11 3.431(11) no . .
C12 O12 3.493(7) no . 2_645
C13 O4 3.448(4) no . 2_645
C13 O5 3.349(4) no . .
C13 O8 3.523(5) no . .
C13 O11 3.174(10) no . .
C14 O4 3.523(4) no . 2_645
C15 O1 3.293(4) no . .
C16 O7 3.412(4) no . 4_554
C16 O9 3.364(16) no . 4_554
C16 C7 3.507(4) no . 2_645
C17 O6 3.420(5) no . 4_554
C17 O9 3.278(16) no . 4_554
C17 C29 3.423(4) no . 2_655
C18 O15 3.153(11) no . 2_545
C19 O15 3.264(11) no . 2_545
C19 C36 3.272(7) no . 2_545
C20 O4 3.359(4) no . 2_645
C20 O8 3.524(5) no . .
C21 O4 3.492(4) no . 2_645
C25 O8 3.171(5) no . 2_645
C25 O10 3.469(16) no . 2_645
C25 O11 3.311(10) no . 2_645
C26 O8 3.446(5) no . 2_645
C26 O10 3.364(16) no . 2_645
C26 O12 3.321(7) no . 1_645
C26 O14 3.495(7) no . 1_645
C26 C8 3.399(4) no . 4_554
C26 C9 3.526(4) no . 4_554
C26 C36 3.525(7) no . 1_645
C27 O2 3.375(4) no . .
C28 O1 3.180(4) no . .
C28 O2 3.322(4) no . .
C29 C17 3.423(4) no . 2_645
C31 O2 3.390(4) no . 2_745
C31 O6 3.535(6) no . 3_656
C32 O5 3.547(4) no . 1_655
C32 C32 3.412(5) no . 3_756
C33 O5 3.519(4) no . 1_655
C33 O10 3.308(15) no . 1_655
C34 C36 3.515(7) no . 2_645
C35 O6 3.357(7) no . 2_555
C35 O10 3.224(16) no . 2_555
C35 O13 3.477(9) no . 3_575
C36 O12 2.797(9) no . .
C36 C5 3.366(7) no . 2_655
C36 C6 3.424(7) no . 2_655
C36 C19 3.272(7) no . 2_555
C36 C26 3.525(7) no . 1_465
C36 C34 3.515(7) no . 2_655
Zn1 H1B 3.1868 no . .
Zn1 H2B 3.2316 no . .
Zn1 H3A 3.2009 no . .
Zn1 H5 3.2143 no . .
Zn1 H15 3.1645 no . .
Zn1 H23A 3.1224 no . .
Zn1 H28 3.2457 no . .
Zn1 H34 3.2140 no . .
N1 H2A 3.3070 no . .
N1 H2B 2.6508 no . .
N2 H1A 3.3062 no . .
N2 H1B 2.6511 no . .
N3 H3A 2.9227 no . .
N3 H3B 3.1703 no . .
N3 H6 3.2422 no . .
N3 H13A 3.3269 no . .
N3 H34 2.7070 no . .
N4 H2B 3.1015 no . .
N4 H13A 3.0524 no . .
N4 H13B 3.0797 no . .
N4 H16 3.2458 no . .
N4 H23A 2.8241 no . .
N5 H15 2.6484 no . .
N5 H23A 2.8549 no . .
N5 H23B 3.2229 no . .
N5 H25 3.2423 no . .
N5 H27 3.2301 no . .
N5 H29A 3.2401 no . .
N6 H1B 3.0067 no . .
N6 H3A 2.9568 no . .
N6 H29A 3.0846 no . .
N6 H29B 3.0876 no . .
N6 H31 3.2353 no . .
N6 H33 3.2462 no . .
C1 H3A 2.5025 no . .
C1 H3B 2.8592 no . .
C1 H13A 3.1335 no . .
C1 H13B 2.3910 no . .
C1 H29B 2.9762 no . .
C2 H13B 2.8833 no . .
C2 H23A 2.5406 no . .
C2 H23B 2.8071 no . .
C2 H29A 3.1529 no . .
C2 H29B 2.4140 no . .
C3 H1A 2.8379 no . .
C3 H1B 2.5368 no . .
C3 H10 2.6552 no . .
C3 H13A 2.3766 no . .
C3 H13B 3.0642 no . .
C3 H34 3.5518 no . .
C4 H5 3.1779 no . .
C4 H10 2.6948 no . .
C4 H13A 2.8834 no . .
C4 H34 2.9686 no . .
C5 H28 3.5927 no . .
C5 H34 3.1029 no . .
C6 H7 2.6717 no . .
C7 H6 2.6789 no . .
C7 H9 3.2515 no . .
C8 H10 3.2731 no . .
C9 H7 3.2590 no . .
C10 H3A 3.1723 no . .
C10 H3B 2.7064 no . .
C10 H8 3.2670 no . .
C11 H3A 2.9322 no . .
C11 H3B 2.6877 no . .
C11 H6 3.2952 no . .
C11 H7 3.3048 no . .
C11 H9 3.2709 no . .
C11 H34 3.5369 no . .
C12 H5 3.2483 no . .
C12 H8 3.2738 no . .
C12 H10 3.3087 no . .
C13 H1A 2.5586 no . .
C13 H1B 3.2894 no . .
C13 H2B 2.7445 no . .
C13 H3A 3.2684 no . .
C13 H3B 2.5196 no . .
C13 H20 2.6198 no . .
C14 H2B 2.9715 no . .
C14 H15 3.1691 no . .
C14 H20 2.7001 no . .
C14 H23A 3.4772 no . .
C15 H23A 3.1873 no . .
C16 H17 2.6707 no . .
C17 H16 2.6759 no . .
C17 H19 3.2567 no . .
C18 H20 3.2708 no . .
C19 H17 3.2652 no . .
C20 H13A 2.8799 no . .
C20 H13B 2.8476 no . .
C20 H18 3.2624 no . .
C21 H13A 2.7615 no . .
C21 H13B 2.7594 no . .
C21 H16 3.2965 no . .
C21 H17 3.3033 no . .
C21 H19 3.2671 no . .
C22 H15 3.2442 no . .
C22 H18 3.2655 no . .
C22 H20 3.3085 no . .
C23 H2A 2.8585 no . .
C23 H2B 2.5113 no . .
C23 H25 2.7055 no . .
C23 H29A 2.3677 no . .
C23 H29B 3.0472 no . .
C24 H15 3.1436 no . .
C24 H26 3.2456 no . .
C24 H28 3.1804 no . .
C24 H29A 2.6920 no . .
C25 H23A 3.0003 no . .
C25 H23B 2.6297 no . .
C25 H27 3.2407 no . .
C25 H29A 3.3673 no . .
C26 H28 3.2334 no . .
C27 H25 3.2398 no . .
C28 H15 2.9941 no . .
C28 H26 3.2427 no . .
C29 H1B 2.8067 no . .
C29 H2A 2.5612 no . .
C29 H2B 3.2912 no . .
C29 H23A 3.2826 no . .
C29 H23B 2.5712 no . .
C29 H31 2.6658 no . .
C30 H1B 2.9890 no . .
C30 H32 3.2523 no . .
C30 H34 3.1703 no . .
C31 H29A 2.7294 no . .
C31 H29B 2.7356 no . .
C31 H33 3.2410 no . .
C32 H34 3.2296 no . .
C33 H31 3.2397 no . .
C34 H3A 3.2294 no . .
C34 H32 3.2393 no . .
H1A H2A 2.3700 no . .
H1A H2B 2.3833 no . .
H1A H3A 2.9350 no . .
H1A H3B 2.8956 no . .
H1A H13A 3.1112 no . .
H1A H13B 2.1692 no . .
H1B H2A 2.3836 no . .
H1B H2B 2.8751 no . .
H1B H3A 2.1798 no . .
H1B H3B 3.0228 no . .
H1B H13B 3.3283 no . .
H1B H29B 2.5590 no . .
H2A H13B 3.5732 no . .
H2A H23A 3.0416 no . .
H2A H23B 2.8669 no . .
H2A H29A 3.1422 no . .
H2A H29B 2.1659 no . .
H2B H13B 2.4356 no . .
H2B H23A 2.1988 no . .
H2B H23B 2.9114 no . .
H2B H29B 3.3344 no . .
H3A H10 2.7553 no . .
H3A H13A 3.3138 no . .
H3A H34 3.1905 no . .
H3B H10 2.1771 no . .
H3B H13A 2.1528 no . .
H3B H13B 2.9804 no . .
H5 H6 2.2935 no . .
H5 H15 3.5634 no . .
H5 H28 2.8948 no . .
H5 H34 3.4926 no . .
H6 H7 2.5230 no . .
H7 H8 2.3059 no . .
H8 H9 2.3507 no . .
H9 H10 2.3080 no . .
H13A H20 2.4312 no . .
H13B H20 2.3514 no . .
H15 H16 2.2857 no . .
H15 H23A 3.2788 no . .
H15 H28 3.2272 no . .
H16 H17 2.5223 no . .
H17 H18 2.3103 no . .
H18 H19 2.3460 no . .
H19 H20 2.3099 no . .
H23A H25 3.1276 no . .
H23A H29A 3.3313 no . .
H23B H25 2.4687 no . .
H23B H29A 2.2414 no . .
H23B H29B 2.9845 no . .
H25 H26 2.3422 no . .
H25 H29A 3.5302 no . .
H26 H27 2.3349 no . .
H27 H28 2.3261 no . .
H29A H31 2.6697 no . .
H29B H31 2.6787 no . .
H31 H32 2.3343 no . .
H32 H33 2.3482 no . .
H33 H34 2.3180 no . .
Cl1 H1A 3.5639 no . 2_655
Cl1 H2B 3.1434 no . 2_655
Cl1 H5 3.4101 no . .
Cl1 H10 3.4199 no . 4_554
Cl1 H13B 3.3095 no . 2_655
Cl1 H28 3.2444 no . .
Cl1 H32 3.4218 no . 2_755
Cl2 H1B 3.5495 no . 3_656
Cl2 H3B 3.3202 no . .
Cl2 H8 3.3281 no . 3_666
Cl2 H13A 3.0395 no . .
Cl2 H16 3.5989 no . 4_555
Cl2 H17 3.5248 no . 4_555
Cl2 H20 3.4831 no . .
Cl2 H29B 3.0031 no . 3_656
Cl2 H33 3.2065 no . 1_455
O1 H2A 2.8901 no . 2_655
O1 H2B 2.8740 no . 2_655
O1 H5 3.0421 no . .
O1 H9 3.2088 no . 4_554
O1 H10 2.7528 no . 4_554
O1 H15 2.5944 no . .
O1 H28 2.8274 no . .
O2 H18 2.8915 no . 1_655
O2 H27 2.8460 no . .
O2 H28 2.7249 no . .
O2 H31 2.7002 no . 2_755
O2 H32 3.2995 no . 2_755
O3 H1A 2.7612 no . 2_655
O3 H1B 3.5838 no . 4_554
O3 H2B 3.3579 no . 2_655
O3 H3A 2.4473 no . 4_554
O3 H3B 3.2947 no . 4_554
O3 H10 3.0695 no . 4_554
O3 H13B 2.8857 no . 2_655
O3 H32 2.9268 no . 2_755
O4 H2B 2.6712 no . 2_655
O4 H5 2.8116 no . .
O4 H6 3.3708 no . .
O4 H13B 2.6281 no . 2_655
O4 H20 3.1702 no . 2_655
O4 H32 3.5495 no . 2_755
O5 H1B 2.7296 no . 3_656
O5 H3B 3.3083 no . .
O5 H13A 2.7925 no . .
O5 H13B 2.9862 no . .
O5 H20 2.9209 no . .
O5 H29B 2.9765 no . 3_656
O5 H32 2.9255 no . 1_455
O5 H33 2.8710 no . 1_455
O6 H7 3.5007 no . 3_666
O6 H16 3.5533 no . 4_555
O6 H17 2.4849 no . 4_555
O6 H29B 2.7606 no . 3_656
O6 H31 2.9320 no . 3_656
O6 H33 2.9075 no . 1_455
O7 H1A 3.5331 no . 3_656
O7 H1B 3.1585 no . 3_656
O7 H2A 2.5808 no . 3_656
O7 H3B 2.7121 no . .
O7 H7 3.3597 no . 3_666
O7 H8 3.2298 no . 3_666
O7 H10 2.6893 no . .
O7 H13A 3.4073 no . .
O7 H16 2.5004 no . 4_555
O7 H17 3.3675 no . 4_555
O7 H29B 2.6410 no . 3_656
O8 H3B 3.4420 no . .
O8 H8 2.7766 no . 3_666
O8 H13A 2.5786 no . .
O8 H20 2.9327 no . .
O8 H25 2.4283 no . 2_655
O8 H26 2.9937 no . 2_655
O8 H33 3.3373 no . 1_455
O9 H2A 3.4494 no . 3_656
O9 H7 2.6666 no . 3_666
O9 H8 2.8943 no . 3_666
O9 H16 2.5377 no . 4_555
O9 H17 2.4206 no . 4_555
O9 H29B 2.6998 no . 3_656
O10 H8 3.3282 no . 3_666
O10 H20 3.1162 no . .
O10 H25 2.8984 no . 2_655
O10 H26 2.6793 no . 2_655
O10 H33 2.3875 no . 1_455
O11 H3B 2.6764 no . .
O11 H8 2.5334 no . 3_666
O11 H10 3.2183 no . .
O11 H13A 2.1864 no . .
O11 H13B 3.5767 no . .
O11 H20 3.3380 no . .
O11 H25 2.5612 no . 2_655
O11 H26 3.4735 no . 2_655
O12 H7 3.4506 no . 2_655
O12 H26 2.6184 no . 1_465
O12 H27 3.5181 no . 1_465
O13 H7 3.5897 no . 4_464
O13 H17 3.2433 no . 3_565
O13 H26 3.0719 no . 1_465
O13 H26 3.5193 no . 3_665
O13 H27 2.8578 no . 3_665
O14 H5 3.4799 no . 2_655
O14 H6 3.3562 no . 2_655
O14 H18 3.5128 no . 2_555
O14 H19 3.5465 no . 2_555
O15 H5 2.7136 no . 2_655
O15 H6 3.4748 no . 2_655
O15 H18 2.6439 no . 2_555
O15 H19 2.8622 no . 2_555
O15 H28 2.6852 no . 2_655
O15 H34 3.5903 no . 2_655
N6 H19 3.5870 no . 1_655
C1 H1A 3.3334 no . 3_656
C1 H3B 3.5457 no . 3_656
C3 H1A 3.3311 no . 3_656
C5 H23A 3.3807 no . 2_655
C6 H23A 3.3377 no . 2_655
C7 H9 3.4660 no . 3_666
C7 H16 3.0997 no . 2_655
C8 H9 3.4946 no . 3_666
C8 H26 3.1428 no . 4_555
C9 H8 3.4061 no . 3_666
C9 H15 3.4426 no . 4_555
C10 H8 3.4986 no . 3_666
C14 H23B 3.4857 no . 2_655
C15 H2A 3.5683 no . 2_655
C15 H6 3.5817 no . 2_645
C15 H9 3.2715 no . 4_554
C15 H23B 3.5202 no . 2_655
C16 H2A 3.0889 no . 2_655
C16 H6 3.1902 no . 2_645
C16 H7 2.7764 no . 2_645
C16 H9 3.5630 no . 4_554
C16 H23B 3.1710 no . 2_655
C16 H29B 3.4732 no . 2_655
C17 H6 3.5029 no . 2_645
C17 H7 3.2403 no . 2_645
C17 H23B 3.5041 no . 2_655
C17 H29A 2.7952 no . 2_655
C17 H29B 3.1150 no . 2_655
C18 H27 3.2625 no . 1_455
C18 H28 3.3710 no . 1_455
C18 H29A 3.1307 no . 2_655
C20 H25 3.3822 no . 2_655
C21 H6 3.3853 no . 2_645
C21 H23B 3.1186 no . 2_655
C22 H6 3.0351 no . 2_645
C22 H7 3.2092 no . 2_645
C22 H23B 2.9646 no . 2_655
C22 H29A 3.2419 no . 2_655
C22 H29B 3.5071 no . 2_655
C25 H8 3.2581 no . 4_554
C25 H9 3.4396 no . 4_554
C26 H8 2.9989 no . 4_554
C26 H9 3.2276 no . 4_554
C27 H9 3.3080 no . 4_554
C27 H18 3.0066 no . 1_655
C28 H9 3.5813 no . 4_554
C28 H18 3.0423 no . 1_655
C29 H17 3.2614 no . 2_645
C31 H32 3.5926 no . 3_756
C32 H19 3.4423 no . 1_655
C32 H20 3.3708 no . 1_655
C32 H32 3.2230 no . 3_756
C33 H19 2.8633 no . 1_655
C33 H20 3.2772 no . 1_655
C33 H32 3.4904 no . 3_756
C34 H19 2.9506 no . 1_655
C35 H26 3.5399 no . 1_465
C35 H27 3.0033 no . 3_665
C35 H33 3.4407 no . 2_655
C35 H34 3.3224 no . 2_655
C36 H5 3.2762 no . 2_655
C36 H6 3.3916 no . 2_655
C36 H18 3.5600 no . 2_555
C36 H19 2.7287 no . 2_555
C36 H26 3.3720 no . 1_465
C36 H34 2.8716 no . 2_655
H1A Cl1 3.5639 no . 2_645
H1A O3 2.7612 no . 2_645
H1A O7 3.5331 no . 3_656
H1A C1 3.3334 no . 3_656
H1A C3 3.3311 no . 3_656
H1A H1A 2.7980 no . 3_656
H1A H1B 3.1113 no . 3_656
H1A H3A 3.0348 no . 3_656
H1A H3B 2.8461 no . 3_656
H1B Cl2 3.5495 no . 3_656
H1B O3 3.5838 no . 4_555
H1B O5 2.7296 no . 3_656
H1B O7 3.1585 no . 3_656
H1B H1A 3.1113 no . 3_656
H1B H3B 3.4311 no . 3_656
H2A O1 2.8901 no . 2_645
H2A O7 2.5808 no . 3_656
H2A O9 3.4494 no . 3_656
H2A C15 3.5683 no . 2_645
H2A C16 3.0889 no . 2_645
H2A H10 3.3947 no . 3_656
H2A H15 3.5600 no . 2_645
H2A H16 2.7055 no . 2_645
H2B Cl1 3.1434 no . 2_645
H2B O1 2.8740 no . 2_645
H2B O3 3.3579 no . 2_645
H2B O4 2.6712 no . 2_645
H2B H5 3.5168 no . 2_645
H3A O3 2.4473 no . 4_555
H3A H1A 3.0348 no . 3_656
H3B Cl2 3.3202 no . .
H3B O3 3.2947 no . 4_555
H3B O5 3.3083 no . .
H3B O7 2.7121 no . .
H3B O8 3.4420 no . .
H3B O11 2.6764 no . .
H3B C1 3.5457 no . 3_656
H3B H1A 2.8461 no . 3_656
H3B H1B 3.4311 no . 3_656
H5 Cl1 3.4101 no . .
H5 O1 3.0421 no . .
H5 O4 2.8116 no . .
H5 O14 3.4799 no . 2_645
H5 O15 2.7136 no . 2_645
H5 C36 3.2762 no . 2_645
H5 H2B 3.5168 no . 2_655
H5 H23A 3.4028 no . 2_655
H6 O4 3.3708 no . .
H6 O14 3.3562 no . 2_645
H6 O15 3.4748 no . 2_645
H6 C15 3.5817 no . 2_655
H6 C16 3.1902 no . 2_655
H6 C17 3.5029 no . 2_655
H6 C21 3.3853 no . 2_655
H6 C22 3.0351 no . 2_655
H6 C36 3.3916 no . 2_645
H6 H16 3.5332 no . 2_655
H6 H23A 3.3293 no . 2_655
H7 O6 3.5007 no . 3_666
H7 O7 3.3597 no . 3_666
H7 O9 2.6666 no . 3_666
H7 O12 3.4506 no . 2_645
H7 O13 3.5897 no . 4_665
H7 C16 2.7764 no . 2_655
H7 C17 3.2403 no . 2_655
H7 C22 3.2092 no . 2_655
H7 H9 3.5753 no . 3_666
H7 H16 2.3486 no . 2_655
H7 H17 2.8368 no . 2_655
H8 Cl2 3.3281 no . 3_666
H8 O7 3.2298 no . 3_666
H8 O8 2.7766 no . 3_666
H8 O9 2.8943 no . 3_666
H8 O10 3.3282 no . 3_666
H8 O11 2.5334 no . 3_666
H8 C9 3.4061 no . 3_666
H8 C10 3.4986 no . 3_666
H8 C25 3.2581 no . 4_555
H8 C26 2.9989 no . 4_555
H8 H25 3.1964 no . 4_555
H8 H26 2.7157 no . 4_555
H9 O1 3.2088 no . 4_555
H9 C7 3.4660 no . 3_666
H9 C8 3.4946 no . 3_666
H9 C15 3.2715 no . 4_555
H9 C16 3.5630 no . 4_555
H9 C25 3.4396 no . 4_555
H9 C26 3.2276 no . 4_555
H9 C27 3.3080 no . 4_555
H9 C28 3.5813 no . 4_555
H9 H7 3.5753 no . 3_666
H9 H15 2.5469 no . 4_555
H9 H16 3.1606 no . 4_555
H9 H26 3.5480 no . 4_555
H10 Cl1 3.4199 no . 4_555
H10 O1 2.7528 no . 4_555
H10 O3 3.0695 no . 4_555
H10 O7 2.6893 no . .
H10 O11 3.2183 no . .
H10 H2A 3.3947 no . 3_656
H10 H16 3.4170 no . 4_555
H13A Cl2 3.0395 no . .
H13A O5 2.7925 no . .
H13A O7 3.4073 no . .
H13A O8 2.5786 no . .
H13A O11 2.1864 no . .
H13A H25 3.4248 no . 2_655
H13B Cl1 3.3095 no . 2_645
H13B O3 2.8857 no . 2_645
H13B O4 2.6281 no . 2_645
H13B O5 2.9862 no . .
H13B O11 3.5767 no . .
H15 O1 2.5944 no . .
H15 C9 3.4426 no . 4_554
H15 H2A 3.5600 no . 2_655
H15 H9 2.5469 no . 4_554
H16 Cl2 3.5989 no . 4_554
H16 O6 3.5533 no . 4_554
H16 O7 2.5004 no . 4_554
H16 O9 2.5377 no . 4_554
H16 C7 3.0997 no . 2_645
H16 H2A 2.7055 no . 2_655
H16 H6 3.5332 no . 2_645
H16 H7 2.3486 no . 2_645
H16 H9 3.1606 no . 4_554
H16 H10 3.4170 no . 4_554
H16 H23B 3.5749 no . 2_655
H16 H29B 3.0889 no . 2_655
H17 Cl2 3.5248 no . 4_554
H17 O6 2.4849 no . 4_554
H17 O7 3.3675 no . 4_554
H17 O9 2.4206 no . 4_554
H17 O13 3.2433 no . 3_565
H17 C29 3.2614 no . 2_655
H17 H7 2.8368 no . 2_645
H17 H29A 2.8555 no . 2_655
H17 H29B 2.7345 no . 2_655
H17 H31 3.3538 no . 2_655
H18 O2 2.8915 no . 1_455
H18 O14 3.5128 no . 2_545
H18 O15 2.6439 no . 2_545
H18 C27 3.0066 no . 1_455
H18 C28 3.0423 no . 1_455
H18 C36 3.5600 no . 2_545
H18 H27 2.5486 no . 1_455
H18 H28 2.6001 no . 1_455
H18 H29A 3.3685 no . 2_655
H18 H31 3.4334 no . 2_655
H19 O14 3.5465 no . 2_545
H19 O15 2.8622 no . 2_545
H19 N6 3.5870 no . 1_455
H19 C32 3.4423 no . 1_455
H19 C33 2.8633 no . 1_455
H19 C34 2.9506 no . 1_455
H19 C36 2.7287 no . 2_545
H19 H28 3.2485 no . 1_455
H19 H33 2.9781 no . 1_455
H19 H34 3.1037 no . 1_455
H20 Cl2 3.4831 no . .
H20 O4 3.1702 no . 2_645
H20 O5 2.9209 no . .
H20 O8 2.9327 no . .
H20 O10 3.1162 no . .
H20 O11 3.3380 no . .
H20 C32 3.3708 no . 1_455
H20 C33 3.2772 no . 1_455
H20 H25 3.4529 no . 2_655
H20 H32 3.1796 no . 1_455
H20 H33 3.0244 no . 1_455
H23A C5 3.3807 no . 2_645
H23A C6 3.3377 no . 2_645
H23A H5 3.4028 no . 2_645
H23A H6 3.3293 no . 2_645
H23B C14 3.4857 no . 2_645
H23B C15 3.5202 no . 2_645
H23B C16 3.1710 no . 2_645
H23B C17 3.5041 no . 2_645
H23B C21 3.1186 no . 2_645
H23B C22 2.9646 no . 2_645
H23B H16 3.5749 no . 2_645
H25 O8 2.4283 no . 2_645
H25 O10 2.8984 no . 2_645
H25 O11 2.5612 no . 2_645
H25 C20 3.3822 no . 2_645
H25 H8 3.1964 no . 4_554
H25 H13A 3.4248 no . 2_645
H25 H20 3.4529 no . 2_645
H26 O8 2.9937 no . 2_645
H26 O10 2.6793 no . 2_645
H26 O11 3.4735 no . 2_645
H26 O12 2.6184 no . 1_645
H26 O13 3.0719 no . 1_645
H26 O13 3.5193 no . 3_665
H26 C8 3.1428 no . 4_554
H26 C35 3.5399 no . 1_645
H26 C36 3.3720 no . 1_645
H26 H8 2.7157 no . 4_554
H26 H9 3.5480 no . 4_554
H27 O2 2.8460 no . .
H27 O12 3.5181 no . 1_645
H27 O13 2.8578 no . 3_665
H27 C18 3.2625 no . 1_655
H27 C35 3.0033 no . 3_665
H27 H18 2.5486 no . 1_655
H28 Cl1 3.2444 no . .
H28 O1 2.8274 no . .
H28 O2 2.7249 no . .
H28 O15 2.6852 no . 2_645
H28 C18 3.3710 no . 1_655
H28 H18 2.6001 no . 1_655
H28 H19 3.2485 no . 1_655
H29A C17 2.7952 no . 2_645
H29A C18 3.1307 no . 2_645
H29A C22 3.2419 no . 2_645
H29A H17 2.8555 no . 2_645
H29A H18 3.3685 no . 2_645
H29B Cl2 3.0031 no . 3_656
H29B O5 2.9765 no . 3_656
H29B O6 2.7606 no . 3_656
H29B O7 2.6410 no . 3_656
H29B O9 2.6998 no . 3_656
H29B C16 3.4732 no . 2_645
H29B C17 3.1150 no . 2_645
H29B C22 3.5071 no . 2_645
H29B H16 3.0889 no . 2_645
H29B H17 2.7345 no . 2_645
H31 O2 2.7002 no . 2_745
H31 O6 2.9320 no . 3_656
H31 H17 3.3538 no . 2_645
H31 H18 3.4334 no . 2_645
H31 H33 3.5736 no . 3_756
H32 Cl1 3.4218 no . 2_745
H32 O2 3.2995 no . 2_745
H32 O3 2.9268 no . 2_745
H32 O4 3.5495 no . 2_745
H32 O5 2.9255 no . 1_655
H32 C31 3.5926 no . 3_756
H32 C32 3.2230 no . 3_756
H32 C33 3.4904 no . 3_756
H32 H20 3.1796 no . 1_655
H32 H32 3.3075 no . 3_756
H33 Cl2 3.2065 no . 1_655
H33 O5 2.8710 no . 1_655
H33 O6 2.9075 no . 1_655
H33 O8 3.3373 no . 1_655
H33 O10 2.3875 no . 1_655
H33 C35 3.4407 no . 2_645
H33 H19 2.9781 no . 1_655
H33 H20 3.0244 no . 1_655
H33 H31 3.5736 no . 3_756
H34 O15 3.5903 no . 2_645
H34 C35 3.3224 no . 2_645
H34 C36 2.8716 no . 2_645
H34 H19 3.1037 no . 1_655

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 998436'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_N,N'-isoBQBPEN-Zn(ClO4)2-1

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

_chemical_formula_sum            'C37 H39 Cl2 N7 O9 Zn'
_chemical_formula_moiety         'C37 H39 Cl2 N7 O9 Zn'
_chemical_formula_weight         862.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.4515(13)
_cell_length_b                   18.6820(17)
_cell_length_c                   14.9345(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4707(11)
_cell_angle_gamma                90.0000
_cell_volume                     3721.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784.00
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.840

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28520
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_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             8509
_reflns_number_gt                6938
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2058
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8509
_refine_ls_number_parameters     633
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1110P)²+3.4775P] 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         1.590
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22184(3) 0.804150(19) 0.07508(2) 0.02953(15) Uani 1.0 4 d . . .
Cl1 Cl 0.27311(7) 1.00997(4) 0.37470(6) 0.0411(2) Uani 1.0 4 d . . .
Cl2 Cl 0.28095(6) 1.13385(5) -0.06830(5) 0.0407(3) Uani 1.0 4 d . . .
O1 O 0.2197(3) 1.03702(19) 0.4433(2) 0.0665(10) Uani 1.0 4 d . . .
O2 O 0.2519(3) 1.0540(2) 0.2965(3) 0.0752(11) Uani 1.0 4 d . . .
O3 O 0.2486(3) 0.93777(16) 0.3540(3) 0.0664(9) Uani 1.0 4 d . . .
O4 O 0.3794(3) 1.01352(19) 0.4045(3) 0.0763(11) Uani 1.0 4 d . . .
O5 O 0.2440(3) 1.12508(18) 0.0169(3) 0.0682(10) Uani 1.0 4 d . . .
O6 O 0.3210(4) 1.2037(2) -0.0713(3) 0.0894(15) Uani 1.0 4 d . . .
O7 O 0.2012(3) 1.1240(2) -0.1390(3) 0.0763(11) Uani 1.0 4 d . . .
O8 O 0.3564(3) 1.0805(2) -0.0747(3) 0.0705(10) Uani 1.0 4 d . . .
O9 O 0.1798(2) 0.91931(15) -0.21106(18) 0.0469(6) Uani 1.0 4 d . . .
N1 N 0.10823(19) 0.89053(14) 0.04500(17) 0.0308(6) Uani 1.0 4 d . . .
N2 N 0.3234(2) 0.89788(14) 0.09604(17) 0.0302(5) Uani 1.0 4 d . . .
N3 N 0.0970(2) 0.74457(14) 0.00726(18) 0.0314(6) Uani 1.0 4 d . . .
N4 N 0.15682(19) 0.80863(14) 0.19945(17) 0.0294(6) Uani 1.0 4 d . . .
N5 N 0.35515(19) 0.75697(14) 0.14574(17) 0.0313(6) Uani 1.0 4 d . . .
N6 N 0.2911(2) 0.80235(14) -0.04702(18) 0.0297(6) Uani 1.0 4 d . . .
N7 N 0.2764(3) 0.95757(17) -0.3163(2) 0.0413(7) Uani 1.0 4 d . . .
C1 C 0.1679(3) 0.95467(17) 0.0284(3) 0.0340(7) Uani 1.0 4 d . . .
C2 C 0.2572(3) 0.96083(17) 0.1007(2) 0.0336(7) Uani 1.0 4 d . . .
C3 C 0.0437(3) 0.86520(18) -0.0361(2) 0.0351(7) Uani 1.0 4 d . . .
C4 C 0.0213(3) 0.78649(18) -0.0294(2) 0.0337(7) Uani 1.0 4 d . . .
C5 C -0.0707(3) 0.7578(2) -0.0641(3) 0.0410(8) Uani 1.0 4 d . . .
C6 C -0.0842(3) 0.6840(3) -0.0643(3) 0.0439(8) Uani 1.0 4 d . . .
C7 C -0.0045(3) 0.6409(2) -0.0296(3) 0.0420(8) Uani 1.0 4 d . . .
C8 C 0.0839(3) 0.67350(18) 0.0063(3) 0.0354(7) Uani 1.0 4 d . . .
C9 C 0.0510(3) 0.90102(19) 0.1220(2) 0.0345(7) Uani 1.0 4 d . . .
C10 C 0.0866(3) 0.85703(16) 0.2052(2) 0.0303(6) Uani 1.0 4 d . . .
C11 C 0.1874(3) 0.76634(19) 0.2730(3) 0.0353(7) Uani 1.0 4 d . . .
C12 C 0.1499(3) 0.7729(2) 0.3529(3) 0.0371(7) Uani 1.0 4 d . . .
C13 C 0.0388(3) 0.8378(3) 0.4448(3) 0.0419(8) Uani 1.0 4 d . . .
C14 C -0.0289(3) 0.8917(3) 0.4514(3) 0.0485(9) Uani 1.0 4 d . . .
C15 C -0.0618(3) 0.9343(3) 0.3762(3) 0.0474(9) Uani 1.0 4 d . . .
C16 C -0.0278(3) 0.9236(2) 0.2950(3) 0.0396(7) Uani 1.0 4 d . . .
C17 C 0.0439(3) 0.86908(18) 0.2863(2) 0.0329(6) Uani 1.0 4 d . . .
C18 C 0.0772(3) 0.82624(19) 0.3623(2) 0.0354(7) Uani 1.0 4 d . . .
C19 C 0.3862(3) 0.88221(18) 0.1820(2) 0.0334(7) Uani 1.0 4 d . . .
C20 C 0.4221(3) 0.80541(16) 0.1834(2) 0.0312(7) Uani 1.0 4 d . . .
C21 C 0.5165(3) 0.7852(2) 0.2226(3) 0.0397(7) Uani 1.0 4 d . . .
C22 C 0.5423(3) 0.7138(3) 0.2268(3) 0.0421(8) Uani 1.0 4 d . . .
C23 C 0.4737(3) 0.6637(2) 0.1906(3) 0.0410(8) Uani 1.0 4 d . . .
C24 C 0.3807(3) 0.68775(17) 0.1492(3) 0.0355(7) Uani 1.0 4 d . . .
C25 C 0.3850(3) 0.90407(18) 0.0216(2) 0.0340(7) Uani 1.0 4 d . . .
C26 C 0.3617(3) 0.84983(17) -0.0537(2) 0.0311(6) Uani 1.0 4 d . . .
C27 C 0.2693(3) 0.75247(19) -0.1148(3) 0.0375(7) Uani 1.0 4 d . . .
C28 C 0.3165(3) 0.7518(2) -0.1904(3) 0.0394(7) Uani 1.0 4 d . . .
C29 C 0.4424(3) 0.8065(3) -0.2771(3) 0.0438(9) Uani 1.0 4 d . . .
C30 C 0.5147(4) 0.8567(3) -0.2821(3) 0.0506(10) Uani 1.0 4 d . . .
C31 C 0.5408(3) 0.9053(3) -0.2109(3) 0.0483(9) Uani 1.0 4 d . . .
C32 C 0.4930(3) 0.9039(2) -0.1355(3) 0.0414(8) Uani 1.0 4 d . . .
C33 C 0.4163(3) 0.85266(18) -0.1290(2) 0.0338(7) Uani 1.0 4 d . . .
C34 C 0.3920(3) 0.80294(18) -0.1999(3) 0.0365(7) Uani 1.0 4 d . . .
C35 C 0.2431(3) 0.9593(2) -0.2356(3) 0.0428(8) Uani 1.0 4 d . . .
C36 C 0.2400(4) 0.9053(3) -0.3836(3) 0.0522(10) Uani 1.0 4 d . . .
C37 C 0.3476(4) 1.0104(3) -0.3402(4) 0.0617(12) Uani 1.0 4 d . . .
H1 H 0.195(3) 0.951(2) -0.034(3) 0.035(10) Uiso 1.0 4 d . . .
H2 H 0.130(3) 0.997(2) 0.029(3) 0.032(10) Uiso 1.0 4 d . . .
H3 H 0.291(3) 1.0069(19) 0.093(3) 0.022(8) Uiso 1.0 4 d . . .
H4 H 0.233(3) 0.962(2) 0.161(3) 0.033(10) Uiso 1.0 4 d . . .
H5 H 0.077(3) 0.875(3) -0.086(3) 0.040(11) Uiso 1.0 4 d . . .
H6 H -0.016(4) 0.892(3) -0.049(3) 0.047(12) Uiso 1.0 4 d . . .
H7 H -0.119(4) 0.790(3) -0.085(3) 0.046(12) Uiso 1.0 4 d . . .
H8 H -0.145(4) 0.661(3) -0.085(3) 0.055(13) Uiso 1.0 4 d . . .
H9 H -0.009(4) 0.589(3) -0.024(3) 0.049(12) Uiso 1.0 4 d . . .
H10 H 0.143(3) 0.645(2) 0.036(3) 0.034(10) Uiso 1.0 4 d . . .
H11 H 0.054(3) 0.949(2) 0.141(3) 0.026(9) Uiso 1.0 4 d . . .
H12 H -0.022(3) 0.891(2) 0.101(3) 0.035(10) Uiso 1.0 4 d . . .
H13 H 0.236(3) 0.7367(19) 0.265(3) 0.022(8) Uiso 1.0 4 d . . .
H14 H 0.166(3) 0.741(3) 0.402(3) 0.038(10) Uiso 1.0 4 d . . .
H15 H 0.059(4) 0.808(3) 0.490(3) 0.043(12) Uiso 1.0 4 d . . .
H16 H -0.049(4) 0.901(3) 0.509(3) 0.052(12) Uiso 1.0 4 d . . .
H17 H -0.099(4) 0.975(3) 0.386(4) 0.054(13) Uiso 1.0 4 d . . .
H18 H -0.044(3) 0.957(3) 0.244(3) 0.037(10) Uiso 1.0 4 d . . .
H19 H 0.441(3) 0.9143(19) 0.193(3) 0.023(8) Uiso 1.0 4 d . . .
H20 H 0.341(3) 0.8922(19) 0.231(3) 0.029(9) Uiso 1.0 4 d . . .
H21 H 0.556(4) 0.820(3) 0.250(3) 0.046(12) Uiso 1.0 4 d . . .
H22 H 0.602(5) 0.699(3) 0.253(4) 0.066(16) Uiso 1.0 4 d . . .
H23 H 0.487(4) 0.617(3) 0.197(4) 0.060(14) Uiso 1.0 4 d . . .
H24 H 0.331(4) 0.654(3) 0.119(3) 0.042(11) Uiso 1.0 4 d . . .
H25 H 0.461(3) 0.898(3) 0.050(3) 0.040(11) Uiso 1.0 4 d . . .
H26 H 0.375(3) 0.9497(19) -0.008(3) 0.022(8) Uiso 1.0 4 d . . .
H27 H 0.217(3) 0.716(3) -0.105(3) 0.037(10) Uiso 1.0 4 d . . .
H28 H 0.305(3) 0.718(3) -0.232(3) 0.040(11) Uiso 1.0 4 d . . .
H29 H 0.421(4) 0.770(3) -0.323(4) 0.051(12) Uiso 1.0 4 d . . .
H30 H 0.559(5) 0.854(3) -0.334(4) 0.075(16) Uiso 1.0 4 d . . .
H31 H 0.590(4) 0.937(3) -0.215(4) 0.057(13) Uiso 1.0 4 d . . .
H32 H 0.511(3) 0.938(3) -0.083(3) 0.042(11) Uiso 1.0 4 d . . .
H35 H 0.2709 0.9946 -0.1938 0.0514 Uiso 1.0 4 calc R . .
H36A H 0.1673 0.9106 -0.3989 0.0627 Uiso 1.0 4 calc R . .
H36B H 0.2553 0.8571 -0.3599 0.0627 Uiso 1.0 4 calc R . .
H36C H 0.2726 0.9127 -0.4379 0.0627 Uiso 1.0 4 calc R . .
H37A H 0.4094 1.0075 -0.2976 0.0740 Uiso 1.0 4 calc R . .
H37B H 0.3186 1.0584 -0.3376 0.0740 Uiso 1.0 4 calc R . .
H37C H 0.3629 1.0011 -0.4015 0.0740 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_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 2.228(3) yes . .
Zn1 N2 2.218(3) yes . .
Zn1 N3 2.155(3) yes . .
Zn1 N4 2.155(3) yes . .
Zn1 N5 2.148(3) yes . .
Zn1 N6 2.153(3) yes . .
Cl1 O1 1.419(4) yes . .
Cl1 O2 1.426(4) yes . .
Cl1 O3 1.413(4) yes . .
Cl1 O4 1.443(4) yes . .
Cl2 O5 1.434(4) yes . .
Cl2 O6 1.414(5) yes . .
Cl2 O7 1.416(4) yes . .
Cl2 O8 1.434(4) yes . .
O9 C35 1.224(5) yes . .
N1 C1 1.481(5) yes . .
N1 C3 1.473(4) yes . .
N1 C9 1.478(5) yes . .
N2 C2 1.482(5) yes . .
N2 C19 1.472(4) yes . .
N2 C25 1.476(5) yes . .
N3 C4 1.343(4) yes . .
N3 C8 1.339(5) yes . .
N4 C10 1.319(4) yes . .
N4 C11 1.373(5) yes . .
N5 C20 1.347(4) yes . .
N5 C24 1.337(5) yes . .
N6 C26 1.312(5) yes . .
N6 C27 1.379(5) yes . .
N7 C35 1.341(5) yes . .
N7 C36 1.441(5) yes . .
N7 C37 1.452(6) yes . .
C1 C2 1.512(5) yes . .
C3 C4 1.507(5) yes . .
C4 C5 1.386(5) yes . .
C5 C6 1.390(6) yes . .
C6 C7 1.387(6) yes . .
C7 C8 1.381(5) yes . .
C9 C10 1.514(5) yes . .
C10 C17 1.424(5) yes . .
C11 C12 1.359(5) yes . .
C12 C18 1.416(5) yes . .
C13 C14 1.369(6) yes . .
C13 C18 1.414(5) yes . .
C14 C15 1.401(6) yes . .
C15 C16 1.365(6) yes . .
C16 C17 1.421(5) yes . .
C17 C18 1.414(5) yes . .
C19 C20 1.513(5) yes . .
C20 C21 1.380(5) yes . .
C21 C22 1.377(6) yes . .
C22 C23 1.375(6) yes . .
C23 C24 1.396(5) yes . .
C25 C26 1.515(5) yes . .
C26 C33 1.421(5) yes . .
C27 C28 1.364(6) yes . .
C28 C34 1.415(5) yes . .
C29 C30 1.360(6) yes . .
C29 C34 1.412(6) yes . .
C30 C31 1.407(6) yes . .
C31 C32 1.368(6) yes . .
C32 C33 1.420(5) yes . .
C33 C34 1.415(5) yes . .
C1 H1 1.05(4) no . .
C1 H2 0.94(4) no . .
C2 H3 0.99(4) no . .
C2 H4 0.99(4) no . .
C3 H5 0.94(5) no . .
C3 H6 0.94(5) no . .
C5 H7 0.92(5) no . .
C6 H8 0.94(5) no . .
C7 H9 0.98(5) no . .
C8 H10 1.01(4) no . .
C9 H11 0.94(4) no . .
C9 H12 1.01(4) no . .
C11 H13 0.88(4) no . .
C12 H14 0.95(4) no . .
C13 H15 0.89(5) no . .
C14 H16 0.95(5) no . .
C15 H17 0.93(5) no . .
C16 H18 0.99(4) no . .
C19 H19 0.95(4) no . .
C19 H20 1.02(4) no . .
C21 H21 0.91(5) no . .
C22 H22 0.89(6) no . .
C23 H23 0.90(6) no . .
C24 H24 0.99(4) no . .
C25 H25 1.07(4) no . .
C25 H26 0.96(4) no . .
C27 H27 1.01(5) no . .
C28 H28 0.89(5) no . .
C29 H29 0.98(5) no . .
C30 H30 1.04(6) no . .
C31 H31 0.89(5) no . .
C32 H32 1.01(5) no . .
C35 H35 0.950 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Zn1 N2 81.39(10) yes . . .
N1 Zn1 N3 78.87(10) yes . . .
N1 Zn1 N4 78.52(10) yes . . .
N1 Zn1 N5 154.59(10) yes . . .
N1 Zn1 N6 101.64(10) yes . . .
N2 Zn1 N3 154.46(10) yes . . .
N2 Zn1 N4 99.16(10) yes . . .
N2 Zn1 N5 78.18(10) yes . . .
N2 Zn1 N6 78.78(10) yes . . .
N3 Zn1 N4 92.65(11) yes . . .
N3 Zn1 N5 124.67(10) yes . . .
N3 Zn1 N6 89.47(11) yes . . .
N4 Zn1 N5 89.94(10) yes . . .
N4 Zn1 N6 177.86(10) yes . . .
N5 Zn1 N6 89.08(10) yes . . .
O1 Cl1 O2 108.7(3) yes . . .
O1 Cl1 O3 111.8(3) yes . . .
O1 Cl1 O4 109.6(3) yes . . .
O2 Cl1 O3 110.8(3) yes . . .
O2 Cl1 O4 108.1(3) yes . . .
O3 Cl1 O4 107.8(2) yes . . .
O5 Cl2 O6 108.1(3) yes . . .
O5 Cl2 O7 109.3(3) yes . . .
O5 Cl2 O8 108.1(3) yes . . .
O6 Cl2 O7 110.5(3) yes . . .
O6 Cl2 O8 111.3(3) yes . . .
O7 Cl2 O8 109.5(3) yes . . .
Zn1 N1 C1 104.32(19) yes . . .
Zn1 N1 C3 104.39(19) yes . . .
Zn1 N1 C9 110.62(19) yes . . .
C1 N1 C3 113.3(3) yes . . .
C1 N1 C9 111.8(3) yes . . .
C3 N1 C9 111.8(3) yes . . .
Zn1 N2 C2 105.69(19) yes . . .
Zn1 N2 C19 103.83(19) yes . . .
Zn1 N2 C25 110.58(19) yes . . .
C2 N2 C19 113.4(3) yes . . .
C2 N2 C25 111.9(3) yes . . .
C19 N2 C25 111.0(3) yes . . .
Zn1 N3 C4 113.2(2) yes . . .
Zn1 N3 C8 127.6(3) yes . . .
C4 N3 C8 118.8(3) yes . . .
Zn1 N4 C10 117.2(2) yes . . .
Zn1 N4 C11 123.7(3) yes . . .
C10 N4 C11 119.0(3) yes . . .
Zn1 N5 C20 113.6(2) yes . . .
Zn1 N5 C24 127.6(2) yes . . .
C20 N5 C24 118.6(3) yes . . .
Zn1 N6 C26 116.8(2) yes . . .
Zn1 N6 C27 123.9(3) yes . . .
C26 N6 C27 119.2(3) yes . . .
C35 N7 C36 121.4(4) yes . . .
C35 N7 C37 120.8(4) yes . . .
C36 N7 C37 117.7(4) yes . . .
N1 C1 C2 109.8(3) yes . . .
N2 C2 C1 109.4(3) yes . . .
N1 C3 C4 111.1(3) yes . . .
N3 C4 C3 116.6(3) yes . . .
N3 C4 C5 121.3(3) yes . . .
C3 C4 C5 122.0(3) yes . . .
C4 C5 C6 119.7(4) yes . . .
C5 C6 C7 118.7(4) yes . . .
C6 C7 C8 118.2(4) yes . . .
N3 C8 C7 123.2(3) yes . . .
N1 C9 C10 115.2(3) yes . . .
N4 C10 C9 118.1(3) yes . . .
N4 C10 C17 122.4(3) yes . . .
C9 C10 C17 119.5(3) yes . . .
N4 C11 C12 123.0(4) yes . . .
C11 C12 C18 119.3(3) yes . . .
C14 C13 C18 119.8(4) yes . . .
C13 C14 C15 120.3(4) yes . . .
C14 C15 C16 121.4(4) yes . . .
C15 C16 C17 119.8(4) yes . . .
C10 C17 C16 123.1(3) yes . . .
C10 C17 C18 118.2(3) yes . . .
C16 C17 C18 118.7(3) yes . . .
C12 C18 C13 122.0(3) yes . . .
C12 C18 C17 118.1(3) yes . . .
C13 C18 C17 120.0(4) yes . . .
N2 C19 C20 110.3(3) yes . . .
N5 C20 C19 115.9(3) yes . . .
N5 C20 C21 121.4(3) yes . . .
C19 C20 C21 122.7(3) yes . . .
C20 C21 C22 119.8(4) yes . . .
C21 C22 C23 119.3(4) yes . . .
C22 C23 C24 118.2(4) yes . . .
N5 C24 C23 122.6(3) yes . . .
N2 C25 C26 115.1(3) yes . . .
N6 C26 C25 118.5(3) yes . . .
N6 C26 C33 122.6(3) yes . . .
C25 C26 C33 118.9(3) yes . . .
N6 C27 C28 122.4(4) yes . . .
C27 C28 C34 119.6(4) yes . . .
C30 C29 C34 120.1(4) yes . . .
C29 C30 C31 120.9(4) yes . . .
C30 C31 C32 120.7(4) yes . . .
C31 C32 C33 119.6(4) yes . . .
C26 C33 C32 122.3(3) yes . . .
C26 C33 C34 118.4(3) yes . . .
C32 C33 C34 119.3(4) yes . . .
C28 C34 C29 122.8(4) yes . . .
C28 C34 C33 117.8(4) yes . . .
C29 C34 C33 119.4(4) yes . . .
O9 C35 N7 125.5(4) yes . . .
N1 C1 H1 110(3) no . . .
N1 C1 H2 112(3) no . . .
C2 C1 H1 108(2) no . . .
C2 C1 H2 108(3) no . . .
H1 C1 H2 109(4) no . . .
N2 C2 H3 113(2) no . . .
N2 C2 H4 109(3) no . . .
C1 C2 H3 108.5(19) no . . .
C1 C2 H4 109(2) no . . .
H3 C2 H4 108(3) no . . .
N1 C3 H5 108(3) no . . .
N1 C3 H6 114(3) no . . .
C4 C3 H5 111(3) no . . .
C4 C3 H6 111(3) no . . .
H5 C3 H6 102(4) no . . .
C4 C5 H7 116(3) no . . .
C6 C5 H7 125(3) no . . .
C5 C6 H8 124(3) no . . .
C7 C6 H8 117(3) no . . .
C6 C7 H9 123(3) no . . .
C8 C7 H9 118(3) no . . .
N3 C8 H10 115(3) no . . .
C7 C8 H10 122(3) no . . .
N1 C9 H11 111(3) no . . .
N1 C9 H12 108(3) no . . .
C10 C9 H11 106(2) no . . .
C10 C9 H12 110(3) no . . .
H11 C9 H12 107(3) no . . .
N4 C11 H13 114(3) no . . .
C12 C11 H13 123(3) no . . .
C11 C12 H14 123(3) no . . .
C18 C12 H14 117(3) no . . .
C14 C13 H15 123(3) no . . .
C18 C13 H15 117(3) no . . .
C13 C14 H16 118(3) no . . .
C15 C14 H16 121(3) no . . .
C14 C15 H17 117(3) no . . .
C16 C15 H17 121(3) no . . .
C15 C16 H18 122(3) no . . .
C17 C16 H18 118(3) no . . .
N2 C19 H19 112(2) no . . .
N2 C19 H20 105(2) no . . .
C20 C19 H19 111(2) no . . .
C20 C19 H20 112(2) no . . .
H19 C19 H20 106(3) no . . .
C20 C21 H21 116(3) no . . .
C22 C21 H21 124(3) no . . .
C21 C22 H22 122(4) no . . .
C23 C22 H22 119(4) no . . .
C22 C23 H23 120(3) no . . .
C24 C23 H23 121(3) no . . .
N5 C24 H24 117(3) no . . .
C23 C24 H24 121(3) no . . .
N2 C25 H25 107(3) no . . .
N2 C25 H26 111(2) no . . .
C26 C25 H25 109(3) no . . .
C26 C25 H26 104(2) no . . .
H25 C25 H26 110(3) no . . .
N6 C27 H27 116(3) no . . .
C28 C27 H27 122(3) no . . .
C27 C28 H28 122(3) no . . .
C34 C28 H28 118(3) no . . .
C30 C29 H29 126(3) no . . .
C34 C29 H29 114(3) no . . .
C29 C30 H30 119(3) no . . .
C31 C30 H30 119(3) no . . .
C30 C31 H31 119(4) no . . .
C32 C31 H31 120(4) no . . .
C31 C32 H32 122(3) no . . .
C33 C32 H32 118(3) no . . .
O9 C35 H35 117.257 no . . .
N7 C35 H35 117.246 no . . .
N7 C36 H36A 109.477 no . . .
N7 C36 H36B 109.470 no . . .
N7 C36 H36C 109.467 no . . .
H36A C36 H36B 109.477 no . . .
H36A C36 H36C 109.475 no . . .
H36B C36 H36C 109.461 no . . .
N7 C37 H37A 109.473 no . . .
N7 C37 H37B 109.476 no . . .
N7 C37 H37C 109.468 no . . .
H37A C37 H37B 109.469 no . . .
H37A C37 H37C 109.469 no . . .
H37B C37 H37C 109.472 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Zn1 N2 C2 13.58(13) no . . . .
N1 Zn1 N2 C19 133.14(16) no . . . .
N1 Zn1 N2 C25 -107.72(15) no . . . .
N2 Zn1 N1 C1 17.17(13) no . . . .
N2 Zn1 N1 C3 136.37(15) no . . . .
N2 Zn1 N1 C9 -103.22(15) no . . . .
N1 Zn1 N3 C4 8.45(17) no . . . .
N1 Zn1 N3 C8 -164.3(3) no . . . .
N3 Zn1 N1 C1 -146.53(15) no . . . .
N3 Zn1 N1 C3 -27.33(14) no . . . .
N3 Zn1 N1 C9 93.08(16) no . . . .
N1 Zn1 N4 C10 -1.69(16) no . . . .
N1 Zn1 N4 C11 -178.9(2) no . . . .
N4 Zn1 N1 C1 118.42(15) no . . . .
N4 Zn1 N1 C3 -122.38(15) no . . . .
N4 Zn1 N1 C9 -1.97(14) no . . . .
N1 Zn1 N5 C20 -23.9(4) no . . . .
N1 Zn1 N5 C24 162.14(18) no . . . .
N5 Zn1 N1 C1 53.9(3) no . . . .
N5 Zn1 N1 C3 173.08(18) no . . . .
N5 Zn1 N1 C9 -66.5(3) no . . . .
N1 Zn1 N6 C26 82.66(18) no . . . .
N1 Zn1 N6 C27 -100.93(19) no . . . .
N6 Zn1 N1 C1 -59.40(15) no . . . .
N6 Zn1 N1 C3 59.79(16) no . . . .
N6 Zn1 N1 C9 -179.80(14) no . . . .
N2 Zn1 N3 C4 -31.6(4) no . . . .
N2 Zn1 N3 C8 155.63(19) no . . . .
N3 Zn1 N2 C2 53.3(3) no . . . .
N3 Zn1 N2 C19 172.84(18) no . . . .
N3 Zn1 N2 C25 -68.0(3) no . . . .
N2 Zn1 N4 C10 77.50(18) no . . . .
N2 Zn1 N4 C11 -99.68(19) no . . . .
N4 Zn1 N2 C2 -63.22(15) no . . . .
N4 Zn1 N2 C19 56.34(15) no . . . .
N4 Zn1 N2 C25 175.48(14) no . . . .
N2 Zn1 N5 C20 13.22(16) no . . . .
N2 Zn1 N5 C24 -160.7(3) no . . . .
N5 Zn1 N2 C2 -151.23(16) no . . . .
N5 Zn1 N2 C19 -31.67(14) no . . . .
N5 Zn1 N2 C25 87.47(15) no . . . .
N2 Zn1 N6 C26 4.00(17) no . . . .
N2 Zn1 N6 C27 -179.6(2) no . . . .
N6 Zn1 N2 C2 117.35(15) no . . . .
N6 Zn1 N2 C19 -123.09(16) no . . . .
N6 Zn1 N2 C25 -3.95(14) no . . . .
N3 Zn1 N4 C10 -79.78(18) no . . . .
N3 Zn1 N4 C11 103.04(19) no . . . .
N4 Zn1 N3 C4 86.21(18) no . . . .
N4 Zn1 N3 C8 -86.6(3) no . . . .
N3 Zn1 N5 C20 -179.34(14) no . . . .
N3 Zn1 N5 C24 6.7(3) no . . . .
N5 Zn1 N3 C4 177.97(15) no . . . .
N5 Zn1 N3 C8 5.2(3) no . . . .
N3 Zn1 N6 C26 161.18(18) no . . . .
N3 Zn1 N6 C27 -22.40(19) no . . . .
N6 Zn1 N3 C4 -93.52(18) no . . . .
N6 Zn1 N3 C8 93.7(3) no . . . .
N4 Zn1 N5 C20 -86.16(17) no . . . .
N4 Zn1 N5 C24 99.9(3) no . . . .
N5 Zn1 N4 C10 155.51(18) no . . . .
N5 Zn1 N4 C11 -21.67(19) no . . . .
N5 Zn1 N6 C26 -74.13(18) no . . . .
N5 Zn1 N6 C27 102.29(19) no . . . .
N6 Zn1 N5 C20 91.94(17) no . . . .
N6 Zn1 N5 C24 -82.0(3) no . . . .
Zn1 N1 C1 C2 -46.0(3) no . . . .
Zn1 N1 C3 C4 41.9(3) no . . . .
Zn1 N1 C9 C10 5.0(3) no . . . .
C1 N1 C3 C4 154.8(3) no . . . .
C3 N1 C1 C2 -158.9(3) no . . . .
C1 N1 C9 C10 -110.8(3) no . . . .
C9 N1 C1 C2 73.6(3) no . . . .
C3 N1 C9 C10 120.9(3) no . . . .
C9 N1 C3 C4 -77.7(3) no . . . .
Zn1 N2 C2 C1 -42.6(3) no . . . .
Zn1 N2 C19 C20 45.4(3) no . . . .
Zn1 N2 C25 C26 3.7(3) no . . . .
C2 N2 C19 C20 159.6(3) no . . . .
C19 N2 C2 C1 -155.7(3) no . . . .
C2 N2 C25 C26 -113.9(3) no . . . .
C25 N2 C2 C1 77.8(3) no . . . .
C19 N2 C25 C26 118.4(3) no . . . .
C25 N2 C19 C20 -73.4(3) no . . . .
Zn1 N3 C4 C3 13.3(4) no . . . .
Zn1 N3 C4 C5 -170.5(2) no . . . .
Zn1 N3 C8 C7 171.5(2) no . . . .
C4 N3 C8 C7 -0.9(5) no . . . .
C8 N3 C4 C3 -173.2(3) no . . . .
C8 N3 C4 C5 3.0(5) no . . . .
Zn1 N4 C10 C9 5.1(4) no . . . .
Zn1 N4 C10 C17 -174.77(17) no . . . .
Zn1 N4 C11 C12 175.79(19) no . . . .
C10 N4 C11 C12 -1.3(5) no . . . .
C11 N4 C10 C9 -177.6(3) no . . . .
C11 N4 C10 C17 2.5(5) no . . . .
Zn1 N5 C20 C19 9.0(4) no . . . .
Zn1 N5 C20 C21 -172.6(2) no . . . .
Zn1 N5 C24 C23 174.0(2) no . . . .
C20 N5 C24 C23 0.4(5) no . . . .
C24 N5 C20 C19 -176.5(3) no . . . .
C24 N5 C20 C21 1.9(5) no . . . .
Zn1 N6 C26 C25 -3.2(4) no . . . .
Zn1 N6 C26 C33 177.41(18) no . . . .
Zn1 N6 C27 C28 -178.34(19) no . . . .
C26 N6 C27 C28 -2.0(5) no . . . .
C27 N6 C26 C25 -179.8(3) no . . . .
C27 N6 C26 C33 0.8(5) no . . . .
C36 N7 C35 O9 -0.9(6) no . . . .
C37 N7 C35 O9 176.4(4) no . . . .
N1 C1 C2 N2 62.9(4) no . . . .
N1 C3 C4 N3 -39.5(4) no . . . .
N1 C3 C4 C5 144.4(3) no . . . .
N3 C4 C5 C6 -2.4(6) no . . . .
C3 C4 C5 C6 173.6(3) no . . . .
C4 C5 C6 C7 -0.2(6) no . . . .
C5 C6 C7 C8 2.1(6) no . . . .
C6 C7 C8 N3 -1.6(6) no . . . .
N1 C9 C10 N4 -6.9(4) no . . . .
N1 C9 C10 C17 173.0(3) no . . . .
N4 C10 C17 C16 176.4(3) no . . . .
N4 C10 C17 C18 -1.3(5) no . . . .
C9 C10 C17 C16 -3.5(5) no . . . .
C9 C10 C17 C18 178.8(3) no . . . .
N4 C11 C12 C18 -1.1(5) no . . . .
C11 C12 C18 C13 -177.1(3) no . . . .
C11 C12 C18 C17 2.3(5) no . . . .
C14 C13 C18 C12 177.8(3) no . . . .
C14 C13 C18 C17 -1.6(5) no . . . .
C18 C13 C14 C15 1.4(6) no . . . .
C13 C14 C15 C16 -0.0(6) no . . . .
C14 C15 C16 C17 -1.1(6) no . . . .
C15 C16 C17 C10 -176.8(3) no . . . .
C15 C16 C17 C18 0.9(5) no . . . .
C10 C17 C18 C12 -1.2(5) no . . . .
C10 C17 C18 C13 178.2(3) no . . . .
C16 C17 C18 C12 -179.0(3) no . . . .
C16 C17 C18 C13 0.4(5) no . . . .
N2 C19 C20 N5 -38.7(4) no . . . .
N2 C19 C20 C21 142.8(3) no . . . .
N5 C20 C21 C22 -2.7(5) no . . . .
C19 C20 C21 C22 175.7(3) no . . . .
C20 C21 C22 C23 1.0(6) no . . . .
C21 C22 C23 C24 1.2(6) no . . . .
C22 C23 C24 N5 -1.9(6) no . . . .
N2 C25 C26 N6 -0.5(4) no . . . .
N2 C25 C26 C33 178.9(3) no . . . .
N6 C26 C33 C32 -179.6(3) no . . . .
N6 C26 C33 C34 1.1(5) no . . . .
C25 C26 C33 C32 1.0(5) no . . . .
C25 C26 C33 C34 -178.3(3) no . . . .
N6 C27 C28 C34 1.2(5) no . . . .
C27 C28 C34 C29 -178.6(3) no . . . .
C27 C28 C34 C33 0.8(5) no . . . .
C30 C29 C34 C28 -179.7(4) no . . . .
C30 C29 C34 C33 1.0(6) no . . . .
C34 C29 C30 C31 0.4(6) no . . . .
C29 C30 C31 C32 -0.9(7) no . . . .
C30 C31 C32 C33 0.1(6) no . . . .
C31 C32 C33 C26 -178.0(3) no . . . .
C31 C32 C33 C34 1.3(5) no . . . .
C26 C33 C34 C28 -1.9(5) no . . . .
C26 C33 C34 C29 177.5(3) no . . . .
C32 C33 C34 C28 178.8(3) no . . . .
C32 C33 C34 C29 -1.8(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
O9 C36 2.812(5) no . .
O9 C37 3.584(6) no . .
N3 C6 2.772(5) no . .
N3 C9 3.484(5) no . .
N3 C27 3.134(5) no . .
N4 C2 3.550(5) no . .
N4 C18 2.801(5) no . .
N4 C19 3.418(5) no . .
N5 C11 3.139(5) no . .
N5 C22 2.767(5) no . .
N5 C25 3.368(5) no . .
N5 C26 3.458(4) no . .
N6 C1 3.549(5) no . .
N6 C3 3.553(5) no . .
N6 C34 2.803(5) no . .
C1 C10 3.500(5) no . .
C1 C25 3.084(5) no . .
C2 C9 3.045(5) no . .
C2 C10 3.521(5) no . .
C2 C26 3.527(5) no . .
C3 C10 3.578(5) no . .
C4 C7 2.743(5) no . .
C4 C9 3.101(5) no . .
C5 C8 2.709(5) no . .
C8 C27 3.584(6) no . .
C9 C16 2.948(5) no . .
C10 C12 2.752(5) no . .
C11 C17 2.748(5) no . .
C13 C16 2.803(5) no . .
C14 C17 2.800(6) no . .
C15 C18 2.779(6) no . .
C19 C26 3.545(5) no . .
C20 C23 2.735(5) no . .
C20 C25 3.029(5) no . .
C21 C24 2.708(5) no . .
C25 C32 2.915(5) no . .
C26 C28 2.752(5) no . .
C27 C33 2.750(5) no . .
C29 C32 2.804(6) no . .
C30 C33 2.789(6) no . .
C31 C34 2.789(6) no . .
O1 C14 3.447(6) no . 3_576
O1 C24 3.343(5) no . 2_555
O1 C36 3.553(6) no . 1_556
O1 C37 3.495(6) no . 1_556
O2 C2 3.411(5) no . .
O2 C24 3.235(6) no . 2_555
O2 C30 3.587(6) no . 3_675
O2 C31 3.304(6) no . 3_675
O3 N4 3.454(5) no . .
O3 C6 3.318(5) no . 4_565
O3 C10 3.272(5) no . .
O3 C11 3.484(5) no . .
O3 C12 3.353(5) no . .
O3 C17 3.087(5) no . .
O3 C18 3.121(5) no . .
O3 C19 3.512(6) no . .
O4 C7 3.341(6) no . 2_555
O4 C7 3.365(6) no . 4_565
O4 C8 3.283(5) no . 2_555
O4 C30 3.453(6) no . 3_675
O4 C31 3.552(7) no . 3_675
O5 C1 3.355(5) no . .
O5 C2 3.310(5) no . .
O5 C5 3.339(6) no . 3_575
O5 C12 3.567(5) no . 2_555
O6 C12 3.484(6) no . 2_555
O6 C13 3.533(6) no . 2_555
O6 C21 3.348(7) no . 3_675
O6 C22 3.502(7) no . 3_675
O7 C9 3.466(6) no . 3_575
O7 C16 3.202(5) no . 3_575
O7 C28 3.477(6) no . 2_554
O7 C35 3.475(6) no . .
O8 C25 3.597(5) no . .
O8 C25 3.478(5) no . 3_675
O8 C32 3.521(5) no . 3_675
O8 C35 3.502(5) no . .
O9 N6 3.473(4) no . .
O9 C3 3.528(5) no . .
O9 C22 3.166(5) no . 4_464
O9 C23 3.345(5) no . 4_464
O9 C26 3.421(4) no . .
O9 C27 3.575(5) no . .
O9 C33 3.487(5) no . .
O9 C34 3.574(5) no . .
N4 O3 3.454(5) no . .
N6 O9 3.473(4) no . .
N7 C15 3.541(6) no . 3_575
N7 C29 3.598(5) no . .
C1 O5 3.355(5) no . .
C2 O2 3.411(5) no . .
C2 O5 3.310(5) no . .
C3 O9 3.528(5) no . .
C5 O5 3.339(6) no . 3_575
C6 O3 3.318(5) no . 4_464
C7 O4 3.341(6) no . 2_545
C7 O4 3.365(6) no . 4_464
C8 O4 3.283(5) no . 2_545
C8 C30 3.456(6) no . 4_465
C9 O7 3.466(6) no . 3_575
C10 O3 3.272(5) no . .
C11 O3 3.484(5) no . .
C11 C29 3.555(6) no . 4_465
C11 C30 3.296(6) no . 4_465
C12 O3 3.353(5) no . .
C12 O5 3.567(5) no . 2_545
C12 O6 3.484(6) no . 2_545
C12 C29 3.515(5) no . 4_465
C12 C30 3.505(6) no . 4_465
C13 O6 3.533(6) no . 2_545
C14 O1 3.447(6) no . 3_576
C15 N7 3.541(6) no . 3_575
C16 O7 3.202(5) no . 3_575
C17 O3 3.087(5) no . .
C18 O3 3.121(5) no . .
C18 C29 3.577(5) no . 4_465
C18 C34 3.507(5) no . 4_465
C19 O3 3.512(6) no . .
C21 O6 3.348(7) no . 3_675
C22 O6 3.502(7) no . 3_675
C22 O9 3.166(5) no . 4_565
C23 O9 3.345(5) no . 4_565
C24 O1 3.343(5) no . 2_545
C24 O2 3.235(6) no . 2_545
C25 O8 3.597(5) no . .
C25 O8 3.478(5) no . 3_675
C26 O9 3.421(4) no . .
C27 O9 3.575(5) no . .
C28 O7 3.477(6) no . 2_544
C29 N7 3.598(5) no . .
C29 C11 3.555(6) no . 4_564
C29 C12 3.515(5) no . 4_564
C29 C18 3.577(5) no . 4_564
C29 C36 3.497(6) no . .
C30 O2 3.587(6) no . 3_675
C30 O4 3.453(6) no . 3_675
C30 C8 3.456(6) no . 4_564
C30 C11 3.296(6) no . 4_564
C30 C12 3.505(6) no . 4_564
C31 O2 3.304(6) no . 3_675
C31 O4 3.552(7) no . 3_675
C32 O8 3.521(5) no . 3_675
C33 O9 3.487(5) no . .
C33 C35 3.312(5) no . .
C34 O9 3.574(5) no . .
C34 C18 3.507(5) no . 4_564
C34 C35 3.543(5) no . .
C35 O7 3.475(6) no . .
C35 O8 3.502(5) no . .
C35 C33 3.312(5) no . .
C35 C34 3.543(5) no . .
C36 O1 3.553(6) no . 1_554
C36 C29 3.497(6) no . .
C37 O1 3.495(6) no . 1_554
Zn1 H1 3.18(4) no . .
Zn1 H4 3.20(4) no . .
Zn1 H5 3.18(4) no . .
Zn1 H10 3.18(4) no . .
Zn1 H13 3.08(4) no . .
Zn1 H20 3.12(4) no . .
Zn1 H24 3.20(5) no . .
Zn1 H27 3.15(4) no . .
O9 H36A 2.7934 no . .
O9 H36B 2.8117 no . .
N1 H3 3.29(4) no . .
N1 H4 2.61(4) no . .
N2 H1 2.62(4) no . .
N2 H2 3.24(4) no . .
N3 H5 2.80(5) no . .
N3 H6 3.20(5) no . .
N3 H7 3.17(5) no . .
N3 H9 3.25(5) no . .
N3 H12 3.54(4) no . .
N3 H27 2.53(5) no . .
N4 H4 3.11(4) no . .
N4 H11 3.04(4) no . .
N4 H12 3.06(4) no . .
N4 H14 3.27(4) no . .
N4 H20 2.92(4) no . .
N5 H13 2.57(4) no . .
N5 H19 3.20(4) no . .
N5 H20 2.84(4) no . .
N5 H21 3.16(5) no . .
N5 H23 3.20(5) no . .
N5 H25 3.40(5) no . .
N6 H1 3.07(4) no . .
N6 H5 3.17(4) no . .
N6 H25 3.12(4) no . .
N6 H26 3.00(4) no . .
N6 H28 3.22(5) no . .
C1 H5 2.47(4) no . .
C1 H6 2.85(5) no . .
C1 H11 2.42(4) no . .
C1 H12 3.13(5) no . .
C1 H26 2.91(4) no . .
C2 H11 2.88(4) no . .
C2 H19 2.81(4) no . .
C2 H20 2.47(4) no . .
C2 H25 3.16(5) no . .
C2 H26 2.42(4) no . .
C3 H1 2.58(4) no . .
C3 H2 2.83(4) no . .
C3 H7 2.62(5) no . .
C3 H11 3.06(4) no . .
C3 H12 2.37(5) no . .
C4 H8 3.27(5) no . .
C4 H10 3.19(4) no . .
C4 H12 2.86(4) no . .
C4 H27 3.27(5) no . .
C5 H5 3.00(5) no . .
C5 H6 2.61(5) no . .
C5 H9 3.30(5) no . .
C5 H12 3.50(4) no . .
C6 H10 3.30(4) no . .
C7 H7 3.24(5) no . .
C8 H8 3.21(5) no . .
C8 H24 3.54(4) no . .
C8 H27 2.71(5) no . .
C9 H1 3.35(4) no . .
C9 H2 2.58(4) no . .
C9 H4 2.69(4) no . .
C9 H5 3.21(5) no . .
C9 H6 2.61(5) no . .
C9 H18 2.58(5) no . .
C10 H4 2.91(4) no . .
C10 H13 3.07(4) no . .
C10 H18 2.68(5) no . .
C10 H20 3.46(4) no . .
C11 H20 3.25(4) no . .
C12 H15 2.60(5) no . .
C13 H14 2.63(5) no . .
C13 H17 3.22(5) no . .
C14 H18 3.31(4) no . .
C15 H15 3.23(5) no . .
C16 H11 2.72(4) no . .
C16 H12 2.98(4) no . .
C16 H16 3.27(5) no . .
C17 H11 2.65(4) no . .
C17 H12 2.82(4) no . .
C17 H14 3.27(4) no . .
C17 H15 3.23(5) no . .
C17 H17 3.25(5) no . .
C18 H13 3.21(4) no . .
C18 H16 3.26(5) no . .
C18 H18 3.32(4) no . .
C19 H3 2.90(4) no . .
C19 H4 2.53(4) no . .
C19 H21 2.64(5) no . .
C19 H25 2.34(5) no . .
C19 H26 3.09(4) no . .
C20 H13 3.19(4) no . .
C20 H22 3.19(6) no . .
C20 H24 3.19(5) no . .
C20 H25 2.74(5) no . .
C21 H19 2.63(4) no . .
C21 H20 3.10(4) no . .
C21 H23 3.19(6) no . .
C21 H25 3.34(4) no . .
C22 H24 3.28(4) no . .
C23 H21 3.21(5) no . .
C24 H10 3.51(4) no . .
C24 H13 2.91(4) no . .
C24 H22 3.18(6) no . .
C25 H1 2.73(4) no . .
C25 H3 2.60(4) no . .
C25 H4 3.28(4) no . .
C25 H19 2.58(4) no . .
C25 H20 3.26(4) no . .
C25 H32 2.53(5) no . .
C26 H1 2.97(4) no . .
C26 H27 3.20(4) no . .
C26 H32 2.67(5) no . .
C27 H5 3.52(5) no . .
C28 H29 2.59(5) no . .
C29 H28 2.63(5) no . .
C29 H31 3.20(5) no . .
C30 H32 3.34(5) no . .
C31 H29 3.33(5) no . .
C32 H25 2.87(5) no . .
C32 H26 2.77(4) no . .
C32 H30 3.34(6) no . .
C33 H25 2.80(4) no . .
C33 H26 2.67(4) no . .
C33 H28 3.22(5) no . .
C33 H29 3.29(5) no . .
C33 H31 3.21(6) no . .
C34 H27 3.33(5) no . .
C34 H30 3.34(6) no . .
C34 H32 3.35(4) no . .
C35 H36A 2.6784 no . .
C35 H36B 2.6831 no . .
C35 H36C 3.2184 no . .
C35 H37A 2.6852 no . .
C35 H37B 2.6793 no . .
C35 H37C 3.2225 no . .
C36 H35 3.2685 no . .
C36 H37A 3.1187 no . .
C36 H37B 3.0945 no . .
C36 H37C 2.4735 no . .
C37 H35 2.5524 no . .
C37 H36A 3.0946 no . .
C37 H36B 3.1201 no . .
C37 H36C 2.4690 no . .
H1 H3 2.40(5) no . .
H1 H4 2.90(6) no . .
H1 H5 2.19(6) no . .
H1 H6 3.02(6) no . .
H1 H11 3.42(6) no . .
H1 H26 2.41(5) no . .
H2 H3 2.27(5) no . .
H2 H4 2.35(5) no . .
H2 H5 2.89(6) no . .
H2 H6 2.91(6) no . .
H2 H11 2.26(6) no . .
H2 H12 3.13(6) no . .
H2 H26 3.53(6) no . .
H3 H11 3.53(5) no . .
H3 H19 2.92(5) no . .
H3 H20 2.99(5) no . .
H3 H25 3.18(6) no . .
H3 H26 2.26(5) no . .
H4 H11 2.39(5) no . .
H4 H19 2.92(5) no . .
H4 H20 2.12(5) no . .
H4 H26 3.36(6) no . .
H5 H7 3.07(7) no . .
H5 H12 3.25(6) no . .
H5 H27 3.54(6) no . .
H6 H7 2.37(7) no . .
H6 H11 3.07(6) no . .
H6 H12 2.25(6) no . .
H7 H8 2.44(7) no . .
H7 H12 3.46(6) no . .
H8 H9 2.35(7) no . .
H9 H10 2.38(6) no . .
H10 H24 2.67(6) no . .
H10 H27 2.78(6) no . .
H11 H18 2.16(6) no . .
H12 H18 2.53(6) no . .
H13 H14 2.37(6) no . .
H13 H20 3.30(5) no . .
H13 H24 3.08(6) no . .
H14 H15 2.42(7) no . .
H15 H16 2.32(7) no . .
H16 H17 2.32(7) no . .
H17 H18 2.36(7) no . .
H19 H21 2.41(6) no . .
H19 H25 2.20(6) no . .
H19 H26 3.09(5) no . .
H20 H21 3.16(6) no . .
H20 H25 3.32(6) no . .
H21 H22 2.35(7) no . .
H21 H25 3.41(6) no . .
H22 H23 2.26(8) no . .
H23 H24 2.37(7) no . .
H25 H32 2.30(6) no . .
H26 H32 2.27(6) no . .
H27 H28 2.37(7) no . .
H28 H29 2.40(7) no . .
H29 H30 2.45(8) no . .
H30 H31 2.36(8) no . .
H31 H32 2.35(7) no . .
H35 H36A 3.5605 no . .
H35 H36B 3.5575 no . .
H35 H37A 2.5843 no . .
H35 H37B 2.6069 no . .
H35 H37C 3.4873 no . .
H36A H37B 3.4808 no . .
H36A H37C 3.1316 no . .
H36B H37A 3.5431 no . .
H36B H37C 3.1537 no . .
H36C H37A 3.1480 no . .
H36C H37B 3.1289 no . .
H36C H37C 2.0792 no . .
Cl1 H4 3.30(4) no . .
Cl1 H8 3.40(5) no . 4_565
Cl1 H10 3.01(4) no . 2_555
Cl1 H20 3.29(4) no . .
Cl1 H24 3.04(5) no . 2_555
Cl1 H30 3.50(6) no . 3_675
Cl1 H31 3.35(5) no . 3_675
Cl1 H36C 3.3375 no . 1_556
Cl1 H37C 3.4072 no . 1_556
Cl2 H3 3.37(4) no . .
Cl2 H12 3.49(4) no . 3_575
Cl2 H14 3.20(4) no . 2_555
Cl2 H25 3.49(5) no . 3_675
Cl2 H28 3.43(5) no . 2_554
Cl2 H35 3.1987 no . .
O1 H10 2.73(4) no . 2_555
O1 H16 2.74(5) no . 3_576
O1 H17 3.20(5) no . 3_576
O1 H23 3.58(5) no . 2_555
O1 H24 2.43(5) no . 2_555
O1 H36A 3.4719 no . 1_556
O1 H36C 2.9522 no . 1_556
O1 H37B 3.3918 no . 1_556
O1 H37C 2.8934 no . 1_556
O2 H3 3.28(4) no . .
O2 H4 2.65(4) no . .
O2 H10 3.20(4) no . 2_555
O2 H13 3.54(4) no . 2_555
O2 H20 3.44(4) no . .
O2 H23 3.44(5) no . 2_555
O2 H24 2.59(5) no . 2_555
O2 H30 3.06(6) no . 3_675
O2 H31 2.60(6) no . 3_675
O3 H4 2.90(4) no . .
O3 H8 2.44(5) no . 4_565
O3 H9 3.55(5) no . 4_565
O3 H20 2.51(4) no . .
O3 H36C 3.1177 no . 1_556
O4 H8 3.28(5) no . 4_565
O4 H9 2.73(5) no . 2_555
O4 H9 2.57(5) no . 4_565
O4 H10 2.65(4) no . 2_555
O4 H20 3.43(4) no . .
O4 H30 2.85(6) no . 3_675
O4 H31 3.06(5) no . 3_675
O4 H36C 3.4683 no . 1_556
O4 H37A 3.4580 no . 3_675
O4 H37C 2.9435 no . 1_556
O4 H37C 3.4834 no . 3_675
O5 H1 3.39(4) no . .
O5 H2 2.87(4) no . .
O5 H3 2.52(4) no . .
O5 H6 3.18(5) no . 3_575
O5 H7 2.61(5) no . 3_575
O5 H12 3.28(4) no . 3_575
O5 H14 2.69(4) no . 2_555
O5 H32 3.52(4) no . 3_675
O6 H14 2.60(4) no . 2_555
O6 H15 2.71(5) no . 2_555
O6 H21 3.35(5) no . 3_675
O6 H22 3.53(6) no . 3_675
O6 H25 3.47(5) no . 3_675
O6 H28 3.20(4) no . 2_554
O6 H36B 3.1703 no . 2_554
O7 H12 2.57(5) no . 3_575
O7 H18 2.89(4) no . 3_575
O7 H28 2.59(5) no . 2_554
O7 H29 3.20(5) no . 2_554
O7 H35 2.7560 no . .
O8 H1 3.37(4) no . .
O8 H3 3.08(4) no . .
O8 H19 3.44(4) no . 3_675
O8 H21 3.53(5) no . 3_675
O8 H25 2.46(4) no . 3_675
O8 H26 2.64(4) no . .
O8 H32 3.40(5) no . .
O8 H32 2.79(4) no . 3_675
O8 H35 2.5553 no . .
O9 H1 2.69(4) no . .
O9 H5 2.60(5) no . .
O9 H17 3.34(5) no . 3_575
O9 H18 2.95(4) no . 3_575
O9 H22 2.48(5) no . 4_464
O9 H23 2.85(5) no . 4_464
N3 H30 3.09(6) no . 4_465
N4 H29 3.47(5) no . 4_465
N4 H30 3.33(6) no . 4_465
N7 H17 2.78(5) no . 3_575
C1 H6 3.56(5) no . 3_575
C2 H31 3.15(5) no . 3_675
C3 H2 3.49(4) no . 3_575
C3 H22 3.55(6) no . 4_464
C4 H22 3.57(6) no . 4_464
C5 H13 3.40(4) no . 4_464
C5 H14 3.51(4) no . 4_464
C6 H13 3.60(4) no . 4_464
C6 H20 3.41(4) no . 4_464
C6 H21 3.55(5) no . 4_464
C6 H36C 3.3898 no . 4_465
C7 H21 3.56(5) no . 4_464
C7 H30 2.93(6) no . 4_465
C7 H36C 3.5979 no . 4_465
C7 H37C 3.4660 no . 2_544
C8 H30 2.50(6) no . 4_465
C10 H29 3.24(5) no . 4_465
C11 H7 3.31(5) no . 4_565
C11 H8 3.19(5) no . 4_565
C11 H30 3.15(6) no . 4_465
C12 H7 3.34(5) no . 4_565
C12 H8 3.06(5) no . 4_565
C13 H36A 3.0389 no . 1_556
C14 H24 3.43(5) no . 4_465
C14 H36A 3.2485 no . 1_556
C15 H36A 3.2621 no . 3_575
C15 H37B 3.4296 no . 3_575
C16 H28 3.45(5) no . 4_465
C17 H28 3.57(5) no . 4_465
C17 H29 3.38(5) no . 4_465
C19 H31 3.43(5) no . 3_675
C21 H27 3.48(4) no . 4_565
C22 H5 3.23(5) no . 4_565
C22 H15 3.59(5) no . 4_564
C22 H27 3.46(4) no . 4_565
C22 H36A 3.5469 no . 4_565
C22 H36B 3.5509 no . 4_565
C23 H5 3.52(4) no . 4_565
C23 H15 3.39(5) no . 4_564
C23 H16 2.95(5) no . 4_564
C23 H36A 3.3765 no . 4_565
C24 H15 3.59(5) no . 4_564
C24 H16 2.92(5) no . 4_564
C25 H32 3.35(5) no . 3_675
C26 H35 3.5392 no . .
C27 H21 3.56(5) no . 4_464
C27 H22 2.94(6) no . 4_464
C28 H22 3.04(6) no . 4_464
C28 H36B 3.2277 no . .
C29 H36B 2.8194 no . .
C30 H10 3.39(4) no . 4_564
C30 H13 3.45(4) no . 4_564
C30 H36B 3.5315 no . .
C30 H37A 3.1481 no . .
C31 H3 3.14(4) no . 3_675
C31 H14 3.52(4) no . 4_564
C31 H19 3.39(4) no . 3_675
C31 H37A 2.8018 no . .
C32 H3 3.33(4) no . 3_675
C32 H14 3.57(4) no . 4_564
C32 H35 3.4472 no . .
C32 H37A 3.1887 no . .
C33 H35 3.3623 no . .
C34 H36B 2.9952 no . .
C35 H1 3.16(4) no . .
C35 H17 3.03(5) no . 3_575
C35 H18 3.09(4) no . 3_575
C35 H22 3.51(6) no . 4_464
C36 H15 3.41(5) no . 1_554
C36 H17 2.93(5) no . 3_575
C36 H22 3.52(6) no . 4_464
C36 H29 3.55(5) no . .
C37 H9 3.48(5) no . 2_554
C37 H17 3.34(5) no . 3_575
H1 O5 3.39(4) no . .
H1 O8 3.37(4) no . .
H1 O9 2.69(4) no . .
H1 C35 3.16(4) no . .
H1 H35 2.8384 no . .
H2 O5 2.87(4) no . .
H2 C3 3.49(4) no . 3_575
H2 H2 3.49(6) no . 3_575
H2 H6 2.63(6) no . 3_575
H2 H11 3.46(5) no . 3_575
H2 H12 3.09(6) no . 3_575
H3 Cl2 3.37(4) no . .
H3 O2 3.28(4) no . .
H3 O5 2.52(4) no . .
H3 O8 3.08(4) no . .
H3 C31 3.14(4) no . 3_675
H3 C32 3.33(4) no . 3_675
H3 H31 2.50(6) no . 3_675
H3 H32 2.88(6) no . 3_675
H4 Cl1 3.30(4) no . .
H4 O2 2.65(4) no . .
H4 O3 2.90(4) no . .
H4 H31 3.08(6) no . 3_675
H5 O9 2.60(5) no . .
H5 C22 3.23(5) no . 4_464
H5 C23 3.52(4) no . 4_464
H5 H22 2.83(7) no . 4_464
H5 H23 3.31(7) no . 4_464
H6 O5 3.18(5) no . 3_575
H6 C1 3.56(5) no . 3_575
H6 H2 2.63(6) no . 3_575
H6 H11 3.29(6) no . 3_575
H7 O5 2.61(5) no . 3_575
H7 C11 3.31(5) no . 4_464
H7 C12 3.34(5) no . 4_464
H7 H13 2.82(6) no . 4_464
H7 H14 2.93(7) no . 4_464
H8 Cl1 3.40(5) no . 4_464
H8 O3 2.44(5) no . 4_464
H8 O4 3.28(5) no . 4_464
H8 C11 3.19(5) no . 4_464
H8 C12 3.06(5) no . 4_464
H8 H13 3.21(6) no . 4_464
H8 H14 3.12(7) no . 4_464
H8 H20 2.91(6) no . 4_464
H8 H36C 2.9320 no . 4_465
H9 O3 3.55(5) no . 4_464
H9 O4 2.73(5) no . 2_545
H9 O4 2.57(5) no . 4_464
H9 C37 3.48(5) no . 2_544
H9 H9 3.40(7) no . 3_565
H9 H30 3.06(7) no . 4_465
H9 H36C 3.3544 no . 4_465
H9 H37A 3.4819 no . 2_544
H9 H37B 3.5417 no . 2_544
H9 H37C 2.8933 no . 2_544
H9 H37C 3.1559 no . 4_465
H10 Cl1 3.01(4) no . 2_545
H10 O1 2.73(4) no . 2_545
H10 O2 3.20(4) no . 2_545
H10 O4 2.65(4) no . 2_545
H10 C30 3.39(4) no . 4_465
H10 H30 2.36(7) no . 4_465
H10 H37B 3.4845 no . 2_544
H10 H37C 3.3623 no . 2_544
H11 H2 3.46(5) no . 3_575
H11 H6 3.29(6) no . 3_575
H12 Cl2 3.49(4) no . 3_575
H12 O5 3.28(4) no . 3_575
H12 O7 2.57(5) no . 3_575
H12 H2 3.09(6) no . 3_575
H12 H29 3.33(7) no . 4_465
H13 O2 3.54(4) no . 2_545
H13 C5 3.40(4) no . 4_565
H13 C6 3.60(4) no . 4_565
H13 C30 3.45(4) no . 4_465
H13 H7 2.82(6) no . 4_565
H13 H8 3.21(6) no . 4_565
H13 H30 3.14(7) no . 4_465
H14 Cl2 3.20(4) no . 2_545
H14 O5 2.69(4) no . 2_545
H14 O6 2.60(4) no . 2_545
H14 C5 3.51(4) no . 4_565
H14 C31 3.52(4) no . 4_465
H14 C32 3.57(4) no . 4_465
H14 H7 2.93(7) no . 4_565
H14 H8 3.12(7) no . 4_565
H15 O6 2.71(5) no . 2_545
H15 C22 3.59(5) no . 4_465
H15 C23 3.39(5) no . 4_465
H15 C24 3.59(5) no . 4_465
H15 C36 3.41(5) no . 1_556
H15 H36A 2.8190 no . 1_556
H15 H36B 3.3638 no . 1_556
H15 H36C 3.5309 no . 1_556
H16 O1 2.74(5) no . 3_576
H16 C23 2.95(5) no . 4_465
H16 C24 2.92(5) no . 4_465
H16 H17 3.31(7) no . 3_576
H16 H23 2.81(7) no . 4_465
H16 H24 2.65(7) no . 4_465
H16 H36A 3.0595 no . 1_556
H17 O1 3.20(5) no . 3_576
H17 O9 3.34(5) no . 3_575
H17 N7 2.78(5) no . 3_575
H17 C35 3.03(5) no . 3_575
H17 C36 2.93(5) no . 3_575
H17 C37 3.34(5) no . 3_575
H17 H16 3.31(7) no . 3_576
H17 H23 3.36(8) no . 2_555
H17 H35 3.4902 no . 3_575
H17 H36A 2.3454 no . 3_575
H17 H36C 3.3057 no . 3_575
H17 H37B 3.0124 no . 3_575
H18 O7 2.89(4) no . 3_575
H18 O9 2.95(4) no . 3_575
H18 C35 3.09(4) no . 3_575
H18 H23 3.17(7) no . 2_555
H18 H35 3.1787 no . 3_575
H19 O8 3.44(4) no . 3_675
H19 C31 3.39(4) no . 3_675
H19 H31 2.84(6) no . 3_675
H19 H32 3.32(6) no . 3_675
H19 H37A 2.7924 no . 3_675
H20 Cl1 3.29(4) no . .
H20 O2 3.44(4) no . .
H20 O3 2.51(4) no . .
H20 O4 3.43(4) no . .
H20 C6 3.41(4) no . 4_565
H20 H8 2.91(6) no . 4_565
H20 H31 3.34(6) no . 3_675
H21 O6 3.35(5) no . 3_675
H21 O8 3.53(5) no . 3_675
H21 C6 3.55(5) no . 4_565
H21 C7 3.56(5) no . 4_565
H21 C27 3.56(5) no . 4_565
H21 H27 2.94(6) no . 4_565
H21 H28 3.41(7) no . 4_565
H21 H37A 3.3123 no . 3_675
H21 H37B 3.0213 no . 3_675
H22 O6 3.53(6) no . 3_675
H22 O9 2.48(5) no . 4_565
H22 C3 3.55(6) no . 4_565
H22 C4 3.57(6) no . 4_565
H22 C27 2.94(6) no . 4_565
H22 C28 3.04(6) no . 4_565
H22 C35 3.51(6) no . 4_565
H22 C36 3.52(6) no . 4_565
H22 H5 2.83(7) no . 4_565
H22 H27 2.92(7) no . 4_565
H22 H28 3.13(7) no . 4_565
H22 H36A 3.2632 no . 4_565
H22 H36B 3.0188 no . 4_565
H23 O1 3.58(5) no . 2_545
H23 O2 3.44(5) no . 2_545
H23 O9 2.85(5) no . 4_565
H23 H5 3.31(7) no . 4_565
H23 H16 2.81(7) no . 4_564
H23 H17 3.36(8) no . 2_545
H23 H18 3.17(7) no . 2_545
H23 H36A 3.0127 no . 4_565
H24 Cl1 3.04(5) no . 2_545
H24 O1 2.43(5) no . 2_545
H24 O2 2.59(5) no . 2_545
H24 C14 3.43(5) no . 4_564
H24 H16 2.65(7) no . 4_564
H25 Cl2 3.49(5) no . 3_675
H25 O6 3.47(5) no . 3_675
H25 O8 2.46(4) no . 3_675
H25 H32 3.12(6) no . 3_675
H26 O8 2.64(4) no . .
H26 H32 2.84(6) no . 3_675
H26 H35 3.0601 no . .
H27 C21 3.48(4) no . 4_464
H27 C22 3.46(4) no . 4_464
H27 H21 2.94(6) no . 4_464
H27 H22 2.92(7) no . 4_464
H27 H37B 3.0869 no . 2_544
H28 Cl2 3.43(5) no . 2_544
H28 O6 3.20(4) no . 2_544
H28 O7 2.59(5) no . 2_544
H28 C16 3.45(5) no . 4_564
H28 C17 3.57(5) no . 4_564
H28 H21 3.41(7) no . 4_464
H28 H22 3.13(7) no . 4_464
H28 H36B 3.2460 no . .
H29 O7 3.20(5) no . 2_544
H29 N4 3.47(5) no . 4_564
H29 C10 3.24(5) no . 4_564
H29 C17 3.38(5) no . 4_564
H29 C36 3.55(5) no . .
H29 H12 3.33(7) no . 4_564
H29 H36B 2.7607 no . .
H30 Cl1 3.50(6) no . 3_675
H30 O2 3.06(6) no . 3_675
H30 O4 2.85(6) no . 3_675
H30 N3 3.09(6) no . 4_564
H30 N4 3.33(6) no . 4_564
H30 C7 2.93(6) no . 4_564
H30 C8 2.50(6) no . 4_564
H30 C11 3.15(6) no . 4_564
H30 H9 3.06(7) no . 4_564
H30 H10 2.36(7) no . 4_564
H30 H13 3.14(7) no . 4_564
H30 H37A 3.5850 no . .
H31 Cl1 3.35(5) no . 3_675
H31 O2 2.60(6) no . 3_675
H31 O4 3.06(5) no . 3_675
H31 C2 3.15(5) no . 3_675
H31 C19 3.43(5) no . 3_675
H31 H3 2.50(6) no . 3_675
H31 H4 3.08(6) no . 3_675
H31 H19 2.84(6) no . 3_675
H31 H20 3.34(6) no . 3_675
H31 H37A 2.8926 no . .
H32 O5 3.52(4) no . 3_675
H32 O8 3.40(5) no . .
H32 O8 2.79(4) no . 3_675
H32 C25 3.35(5) no . 3_675
H32 H3 2.88(6) no . 3_675
H32 H19 3.32(6) no . 3_675
H32 H25 3.12(6) no . 3_675
H32 H26 2.84(6) no . 3_675
H32 H32 3.45(6) no . 3_675
H32 H35 3.5902 no . .
H32 H37A 3.5606 no . .
H35 Cl2 3.1987 no . .
H35 O7 2.7560 no . .
H35 O8 2.5553 no . .
H35 C26 3.5392 no . .
H35 C32 3.4472 no . .
H35 C33 3.3623 no . .
H35 H1 2.8384 no . .
H35 H17 3.4902 no . 3_575
H35 H18 3.1787 no . 3_575
H35 H26 3.0601 no . .
H35 H32 3.5902 no . .
H36A O1 3.4719 no . 1_554
H36A C13 3.0389 no . 1_554
H36A C14 3.2485 no . 1_554
H36A C15 3.2621 no . 3_575
H36A C22 3.5469 no . 4_464
H36A C23 3.3765 no . 4_464
H36A H15 2.8190 no . 1_554
H36A H16 3.0595 no . 1_554
H36A H17 2.3454 no . 3_575
H36A H22 3.2632 no . 4_464
H36A H23 3.0127 no . 4_464
H36B O6 3.1703 no . 2_544
H36B C22 3.5509 no . 4_464
H36B C28 3.2277 no . .
H36B C29 2.8194 no . .
H36B C30 3.5315 no . .
H36B C34 2.9952 no . .
H36B H15 3.3638 no . 1_554
H36B H22 3.0188 no . 4_464
H36B H28 3.2460 no . .
H36B H29 2.7607 no . .
H36C Cl1 3.3375 no . 1_554
H36C O1 2.9522 no . 1_554
H36C O3 3.1177 no . 1_554
H36C O4 3.4683 no . 1_554
H36C C6 3.3898 no . 4_564
H36C C7 3.5979 no . 4_564
H36C H8 2.9320 no . 4_564
H36C H9 3.3544 no . 4_564
H36C H15 3.5309 no . 1_554
H36C H17 3.3057 no . 3_575
H37A O4 3.4580 no . 3_675
H37A C30 3.1481 no . .
H37A C31 2.8018 no . .
H37A C32 3.1887 no . .
H37A H9 3.4819 no . 2_554
H37A H19 2.7924 no . 3_675
H37A H21 3.3123 no . 3_675
H37A H30 3.5850 no . .
H37A H31 2.8926 no . .
H37A H32 3.5606 no . .
H37B O1 3.3918 no . 1_554
H37B C15 3.4296 no . 3_575
H37B H9 3.5417 no . 2_554
H37B H10 3.4845 no . 2_554
H37B H17 3.0124 no . 3_575
H37B H21 3.0213 no . 3_675
H37B H27 3.0869 no . 2_554
H37C Cl1 3.4072 no . 1_554
H37C O1 2.8934 no . 1_554
H37C O4 2.9435 no . 1_554
H37C O4 3.4834 no . 3_675
H37C C7 3.4660 no . 2_554
H37C H9 2.8933 no . 2_554
H37C H9 3.1559 no . 4_564
H37C H10 3.3623 no . 2_554

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 998437'
