# 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
#  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_1isoBQPA-110818

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

_chemical_formula_sum            'C26 H22 N4'
_chemical_formula_moiety         'C26 H22 N4'
_chemical_formula_weight         390.49
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.041(5)
_cell_length_b                   9.384(3)
_cell_length_c                   14.979(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.935(3)
_cell_angle_gamma                90.0000
_cell_volume                     2054.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2834
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.977

#==============================================================================
# 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            7780
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_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             3649
_reflns_number_gt                3402
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0911
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         3649
_refine_ls_number_parameters     359
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0464P)²+0.0000P] 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         0.120
_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 0.35784(10) 0.03040(14) 0.38192(11) 0.0277(4) Uani 1.0 4 d . . .
N2 N 0.24600(11) 0.20838(17) 0.14815(12) 0.0340(4) Uani 1.0 4 d . . .
N3 N 0.30743(10) -0.32335(16) 0.35631(12) 0.0323(4) Uani 1.0 4 d . . .
N4 N 0.36707(11) 0.23122(15) 0.58663(12) 0.0328(4) Uani 1.0 4 d . . .
C1 C 0.30455(13) 0.01298(19) 0.26824(14) 0.0300(4) Uani 1.0 4 d . . .
C2 C 0.31965(12) 0.13373(17) 0.21206(14) 0.0283(4) Uani 1.0 4 d . . .
C3 C 0.25539(15) 0.3201(3) 0.09512(16) 0.0405(5) Uani 1.0 4 d . . .
C4 C 0.33695(15) 0.3611(2) 0.10779(15) 0.0403(5) Uani 1.0 4 d . . .
C5 C 0.50431(17) 0.3202(3) 0.19275(18) 0.0470(6) Uani 1.0 4 d . . .
C6 C 0.57837(17) 0.2392(3) 0.2565(2) 0.0534(7) Uani 1.0 4 d . . .
C7 C 0.56998(15) 0.1183(3) 0.30648(18) 0.0485(6) Uani 1.0 4 d . . .
C8 C 0.48707(13) 0.0812(3) 0.29331(15) 0.0363(5) Uani 1.0 4 d . . .
C9 C 0.40820(13) 0.16463(19) 0.22808(14) 0.0299(4) Uani 1.0 4 d . . .
C10 C 0.41655(14) 0.28431(19) 0.17543(15) 0.0352(5) Uani 1.0 4 d . . .
C11 C 0.34593(13) -0.09221(18) 0.43444(15) 0.0308(4) Uani 1.0 4 d . . .
C12 C 0.37497(13) -0.23264(17) 0.41180(14) 0.0298(4) Uani 1.0 4 d . . .
C13 C 0.32924(14) -0.45556(18) 0.33732(15) 0.0356(5) Uani 1.0 4 d . . .
C14 C 0.41615(14) -0.5008(2) 0.37445(15) 0.0351(4) Uani 1.0 4 d . . .
C15 C 0.58206(14) -0.4469(3) 0.47401(16) 0.0399(5) Uani 1.0 4 d . . .
C16 C 0.65085(15) -0.3507(3) 0.52816(17) 0.0444(5) Uani 1.0 4 d . . .
C17 C 0.63002(14) -0.2113(3) 0.54492(17) 0.0435(5) Uani 1.0 4 d . . .
C18 C 0.54189(14) -0.1699(2) 0.50899(16) 0.0374(5) Uani 1.0 4 d . . .
C19 C 0.46903(13) -0.26736(18) 0.45197(14) 0.0291(4) Uani 1.0 4 d . . .
C20 C 0.48955(13) -0.40676(18) 0.43369(14) 0.0316(4) Uani 1.0 4 d . . .
C21 C 0.32966(13) 0.15925(18) 0.41406(14) 0.0301(4) Uani 1.0 4 d . . .
C22 C 0.39945(12) 0.20273(17) 0.52393(14) 0.0280(4) Uani 1.0 4 d . . .
C23 C 0.49151(13) 0.2150(2) 0.55593(16) 0.0334(4) Uani 1.0 4 d . . .
C24 C 0.55307(14) 0.2565(2) 0.65645(16) 0.0391(5) Uani 1.0 4 d . . .
C25 C 0.52039(15) 0.2853(2) 0.72247(17) 0.0398(5) Uani 1.0 4 d . . .
C26 C 0.42792(14) 0.2725(2) 0.68414(16) 0.0369(5) Uani 1.0 4 d . . .
H1 H 0.2359(14) 0.007(2) 0.2420(15) 0.028(5) Uiso 1.0 4 d . . .
H2 H 0.3239(13) -0.084(3) 0.2525(16) 0.032(5) Uiso 1.0 4 d . . .
H3 H 0.1927(16) 0.376(3) 0.0417(19) 0.049(7) Uiso 1.0 4 d . . .
H4 H 0.3410(17) 0.441(3) 0.068(2) 0.056(7) Uiso 1.0 4 d . . .
H5 H 0.513(2) 0.401(3) 0.158(2) 0.063(8) Uiso 1.0 4 d . . .
H6 H 0.6401(19) 0.264(3) 0.269(2) 0.065(8) Uiso 1.0 4 d . . .
H7 H 0.6268(18) 0.060(3) 0.353(2) 0.063(8) Uiso 1.0 4 d . . .
H8 H 0.4817(16) -0.006(3) 0.3312(19) 0.052(7) Uiso 1.0 4 d . . .
H9 H 0.3864(14) -0.072(3) 0.5126(17) 0.032(5) Uiso 1.0 4 d . . .
H10 H 0.2808(15) -0.103(3) 0.4153(17) 0.039(6) Uiso 1.0 4 d . . .
H11 H 0.2707(16) -0.520(3) 0.2902(19) 0.046(7) Uiso 1.0 4 d . . .
H12 H 0.4295(15) -0.599(3) 0.3584(17) 0.041(6) Uiso 1.0 4 d . . .
H13 H 0.5959(17) -0.545(3) 0.459(2) 0.058(8) Uiso 1.0 4 d . . .
H14 H 0.7202(17) -0.381(3) 0.5581(18) 0.051(7) Uiso 1.0 4 d . . .
H15 H 0.6849(18) -0.149(3) 0.586(2) 0.057(8) Uiso 1.0 4 d . . .
H16 H 0.5254(15) -0.072(3) 0.5244(17) 0.041(6) Uiso 1.0 4 d . . .
H17 H 0.3252(14) 0.235(3) 0.3630(16) 0.037(6) Uiso 1.0 4 d . . .
H18 H 0.2654(14) 0.140(3) 0.4074(16) 0.037(6) Uiso 1.0 4 d . . .
H19 H 0.5110(16) 0.193(3) 0.5034(19) 0.050(7) Uiso 1.0 4 d . . .
H20 H 0.6190(19) 0.261(3) 0.680(2) 0.056(8) Uiso 1.0 4 d . . .
H21 H 0.5627(16) 0.310(3) 0.7934(19) 0.037(6) Uiso 1.0 4 d . . .
H22 H 0.3985(16) 0.298(3) 0.7274(18) 0.041(6) 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
N1 C1 1.470(3) yes . .
N1 C11 1.466(3) yes . .
N1 C21 1.470(3) yes . .
N2 C2 1.322(3) yes . .
N2 C3 1.373(3) yes . .
N3 C12 1.325(3) yes . .
N3 C13 1.366(3) yes . .
N4 C22 1.338(4) yes . .
N4 C26 1.342(3) yes . .
C1 C2 1.510(3) yes . .
C2 C9 1.430(4) yes . .
C3 C4 1.358(4) yes . .
C4 C10 1.404(3) yes . .
C5 C6 1.358(4) yes . .
C5 C10 1.421(4) yes . .
C6 C7 1.406(5) yes . .
C7 C8 1.368(4) yes . .
C8 C9 1.423(3) yes . .
C9 C10 1.421(3) yes . .
C11 C12 1.506(3) yes . .
C12 C19 1.430(3) yes . .
C13 C14 1.355(4) yes . .
C14 C20 1.410(3) yes . .
C15 C16 1.367(3) yes . .
C15 C20 1.419(3) yes . .
C16 C17 1.411(4) yes . .
C17 C18 1.366(4) yes . .
C18 C19 1.420(3) yes . .
C19 C20 1.417(3) yes . .
C21 C22 1.509(3) yes . .
C22 C23 1.390(3) yes . .
C23 C24 1.377(3) yes . .
C24 C25 1.388(5) yes . .
C25 C26 1.377(4) yes . .
C1 H1 1.03(3) no . .
C1 H2 1.04(3) no . .
C3 H3 1.09(2) no . .
C4 H4 0.98(3) no . .
C5 H5 0.98(4) no . .
C6 H6 0.99(4) no . .
C7 H7 1.02(3) no . .
C8 H8 1.03(3) no . .
C11 H9 1.03(2) no . .
C11 H10 1.00(3) no . .
C13 H11 1.06(2) no . .
C14 H12 1.00(3) no . .
C15 H13 1.00(3) no . .
C16 H14 1.06(3) no . .
C17 H15 1.00(3) no . .
C18 H16 1.02(3) no . .
C21 H17 1.02(3) no . .
C21 H18 1.06(3) no . .
C23 H19 1.02(4) no . .
C24 H20 0.99(3) no . .
C25 H21 0.96(3) no . .
C26 H22 1.03(4) 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 C11 111.16(14) yes . . .
C1 N1 C21 111.07(13) yes . . .
C11 N1 C21 108.13(19) yes . . .
C2 N2 C3 118.3(2) yes . . .
C12 N3 C13 118.18(17) yes . . .
C22 N4 C26 117.1(2) yes . . .
N1 C1 C2 112.41(14) yes . . .
N2 C2 C1 115.52(19) yes . . .
N2 C2 C9 122.75(19) yes . . .
C1 C2 C9 121.72(15) yes . . .
N2 C3 C4 123.41(18) yes . . .
C3 C4 C10 119.7(2) yes . . .
C6 C5 C10 120.4(3) yes . . .
C5 C6 C7 120.9(3) yes . . .
C6 C7 C8 120.6(2) yes . . .
C7 C8 C9 120.0(3) yes . . .
C2 C9 C8 123.10(19) yes . . .
C2 C9 C10 117.72(16) yes . . .
C8 C9 C10 119.2(2) yes . . .
C4 C10 C5 123.1(2) yes . . .
C4 C10 C9 118.1(3) yes . . .
C5 C10 C9 118.84(18) yes . . .
N1 C11 C12 114.4(3) yes . . .
N3 C12 C11 115.04(18) yes . . .
N3 C12 C19 122.79(17) yes . . .
C11 C12 C19 122.10(15) yes . . .
N3 C13 C14 123.77(17) yes . . .
C13 C14 C20 119.41(19) yes . . .
C16 C15 C20 120.2(2) yes . . .
C15 C16 C17 120.0(3) yes . . .
C16 C17 C18 121.3(2) yes . . .
C17 C18 C19 119.9(2) yes . . .
C12 C19 C18 123.40(18) yes . . .
C12 C19 C20 117.62(16) yes . . .
C18 C19 C20 118.98(19) yes . . .
C14 C20 C15 122.26(19) yes . . .
C14 C20 C19 118.17(19) yes . . .
C15 C20 C19 119.57(17) yes . . .
N1 C21 C22 111.87(14) yes . . .
N4 C22 C21 116.19(18) yes . . .
N4 C22 C23 122.75(17) yes . . .
C21 C22 C23 121.0(3) yes . . .
C22 C23 C24 119.4(3) yes . . .
C23 C24 C25 118.4(3) yes . . .
C24 C25 C26 118.56(19) yes . . .
N4 C26 C25 123.9(3) yes . . .
N1 C1 H1 110.7(13) no . . .
N1 C1 H2 106.4(11) no . . .
C2 C1 H1 108.3(12) no . . .
C2 C1 H2 111.5(15) no . . .
H1 C1 H2 107.3(16) no . . .
N2 C3 H3 115.6(16) no . . .
C4 C3 H3 121.0(16) no . . .
C3 C4 H4 121.2(15) no . . .
C10 C4 H4 119.1(16) no . . .
C6 C5 H5 118.4(18) no . . .
C10 C5 H5 121.2(17) no . . .
C5 C6 H6 120.8(16) no . . .
C7 C6 H6 118.3(16) no . . .
C6 C7 H7 119(2) no . . .
C8 C7 H7 121(2) no . . .
C7 C8 H8 120.1(14) no . . .
C9 C8 H8 119.9(15) no . . .
N1 C11 H9 105.6(13) no . . .
N1 C11 H10 111.5(13) no . . .
C12 C11 H9 108.4(12) no . . .
C12 C11 H10 106.9(13) no . . .
H9 C11 H10 110(2) no . . .
N3 C13 H11 112.9(14) no . . .
C14 C13 H11 123.3(14) no . . .
C13 C14 H12 121.5(13) no . . .
C20 C14 H12 119.1(13) no . . .
C16 C15 H13 120.7(15) no . . .
C20 C15 H13 119.0(14) no . . .
C15 C16 H14 120.3(13) no . . .
C17 C16 H14 119.7(13) no . . .
C16 C17 H15 114.3(17) no . . .
C18 C17 H15 124.4(17) no . . .
C17 C18 H16 122.7(12) no . . .
C19 C18 H16 117.3(13) no . . .
N1 C21 H17 103.8(15) no . . .
N1 C21 H18 109.0(12) no . . .
C22 C21 H17 110.1(11) no . . .
C22 C21 H18 110.1(12) no . . .
H17 C21 H18 111.8(17) no . . .
C22 C23 H19 118.3(12) no . . .
C24 C23 H19 122.3(12) no . . .
C23 C24 H20 119.1(18) no . . .
C25 C24 H20 122.5(18) no . . .
C24 C25 H21 119.3(19) no . . .
C26 C25 H21 122(2) no . . .
N4 C26 H22 113.4(11) no . . .
C25 C26 H22 122.7(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
C1 N1 C11 C12 59.68(19) no . . . .
C11 N1 C1 C2 -176.71(16) no . . . .
C1 N1 C21 C22 -163.58(16) no . . . .
C21 N1 C1 C2 62.8(3) no . . . .
C11 N1 C21 C22 74.20(18) no . . . .
C21 N1 C11 C12 -178.16(11) no . . . .
C2 N2 C3 C4 -2.5(3) no . . . .
C3 N2 C2 C1 179.71(16) no . . . .
C3 N2 C2 C9 0.0(3) no . . . .
C12 N3 C13 C14 2.0(4) no . . . .
C13 N3 C12 C11 -176.76(18) no . . . .
C13 N3 C12 C19 0.2(4) no . . . .
C22 N4 C26 C25 -0.7(3) no . . . .
C26 N4 C22 C21 -178.88(14) no . . . .
C26 N4 C22 C23 -0.3(3) no . . . .
N1 C1 C2 N2 -119.19(17) no . . . .
N1 C1 C2 C9 60.5(3) no . . . .
N2 C2 C9 C8 -177.24(17) no . . . .
N2 C2 C9 C10 2.5(3) no . . . .
C1 C2 C9 C8 3.1(3) no . . . .
C1 C2 C9 C10 -177.18(16) no . . . .
N2 C3 C4 C10 2.3(4) no . . . .
C3 C4 C10 C5 179.88(19) no . . . .
C3 C4 C10 C9 0.4(3) no . . . .
C6 C5 C10 C4 -177.8(3) no . . . .
C6 C5 C10 C9 1.7(4) no . . . .
C10 C5 C6 C7 0.0(4) no . . . .
C5 C6 C7 C8 -1.1(5) no . . . .
C6 C7 C8 C9 0.3(4) no . . . .
C7 C8 C9 C2 -178.9(2) no . . . .
C7 C8 C9 C10 1.4(3) no . . . .
C2 C9 C10 C4 -2.6(3) no . . . .
C2 C9 C10 C5 177.88(17) no . . . .
C8 C9 C10 C4 177.12(17) no . . . .
C8 C9 C10 C5 -2.4(3) no . . . .
N1 C11 C12 N3 -111.90(19) no . . . .
N1 C11 C12 C19 71.1(2) no . . . .
N3 C12 C19 C18 178.14(19) no . . . .
N3 C12 C19 C20 -2.1(4) no . . . .
C11 C12 C19 C18 -5.1(4) no . . . .
C11 C12 C19 C20 174.62(18) no . . . .
N3 C13 C14 C20 -2.0(4) no . . . .
C13 C14 C20 C15 -179.4(2) no . . . .
C13 C14 C20 C19 -0.1(4) no . . . .
C16 C15 C20 C14 177.9(3) no . . . .
C16 C15 C20 C19 -1.5(4) no . . . .
C20 C15 C16 C17 0.6(4) no . . . .
C15 C16 C17 C18 0.7(4) no . . . .
C16 C17 C18 C19 -1.1(4) no . . . .
C17 C18 C19 C12 179.9(2) no . . . .
C17 C18 C19 C20 0.2(4) no . . . .
C12 C19 C20 C14 2.0(3) no . . . .
C12 C19 C20 C15 -178.66(18) no . . . .
C18 C19 C20 C14 -178.27(19) no . . . .
C18 C19 C20 C15 1.1(4) no . . . .
N1 C21 C22 N4 -131.48(17) no . . . .
N1 C21 C22 C23 50.0(3) no . . . .
N4 C22 C23 C24 0.8(3) no . . . .
C21 C22 C23 C24 179.27(14) no . . . .
C22 C23 C24 C25 -0.2(3) no . . . .
C23 C24 C25 C26 -0.7(3) no . . . .
C24 C25 C26 N4 1.2(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 N2 3.438(3) no . .
N1 N3 3.401(3) no . .
N1 N4 3.533(3) no . .
N1 C8 3.137(4) no . .
N1 C9 3.109(4) no . .
N1 C18 3.295(3) no . .
N1 C19 3.233(3) no . .
N1 C23 2.980(3) no . .
N2 C10 2.811(4) no . .
N2 C21 3.503(3) no . .
N3 C1 3.411(3) no . .
N3 C20 2.809(3) no . .
N4 C24 2.791(3) no . .
C1 C8 3.004(4) no . .
C1 C12 2.954(3) no . .
C2 C4 2.748(3) no . .
C2 C21 2.951(4) no . .
C3 C9 2.746(3) no . .
C5 C8 2.800(4) no . .
C6 C9 2.795(4) no . .
C7 C10 2.800(3) no . .
C11 C18 3.016(4) no . .
C11 C22 3.005(3) no . .
C12 C14 2.746(3) no . .
C13 C19 2.745(3) no . .
C15 C18 2.805(4) no . .
C16 C19 2.807(4) no . .
C17 C20 2.787(3) no . .
C22 C25 2.718(3) no . .
C23 C26 2.700(4) no . .
N2 C24 3.369(4) no . 4_454
N3 C4 3.552(4) no . 2_555
N3 C6 3.437(4) no . 3_445
N4 C16 3.408(4) no . 3_455
C1 C16 3.525(3) no . 4_444
C4 N3 3.552(4) no . 2_554
C4 C12 3.528(4) no . 2_554
C5 C18 3.433(5) no . 2_554
C5 C19 3.374(4) no . 2_554
C6 N3 3.437(4) no . 3_555
C6 C18 3.490(5) no . 2_554
C12 C4 3.528(4) no . 2_555
C14 C23 3.544(3) no . 1_545
C16 N4 3.408(4) no . 3_545
C16 C1 3.525(3) no . 4_545
C18 C5 3.433(5) no . 2_555
C18 C6 3.490(5) no . 2_555
C19 C5 3.374(4) no . 2_555
C20 C26 3.554(4) no . 2_554
C23 C14 3.544(3) no . 1_565
C24 N2 3.369(4) no . 4_555
C26 C20 3.554(4) no . 2_555
N1 H8 2.61(4) no . .
N1 H16 2.713(19) no . .
N1 H19 2.75(3) no . .
N2 H1 2.41(3) no . .
N2 H2 3.10(2) no . .
N2 H4 3.29(4) no . .
N2 H17 2.79(3) no . .
N3 H1 3.447(19) no . .
N3 H2 2.83(3) no . .
N3 H9 3.10(2) no . .
N3 H10 2.38(3) no . .
N3 H12 3.31(3) no . .
N4 H9 3.13(3) no . .
N4 H17 3.05(3) no . .
N4 H18 2.481(19) no . .
N4 H19 3.29(4) no . .
N4 H21 3.261(19) no . .
C1 H8 2.67(3) no . .
C1 H9 3.27(3) no . .
C1 H10 2.67(3) no . .
C1 H17 2.44(3) no . .
C1 H18 2.77(3) no . .
C2 H3 3.27(2) no . .
C2 H8 2.73(3) no . .
C2 H17 2.41(3) no . .
C2 H18 3.49(3) no . .
C4 H5 2.71(4) no . .
C5 H4 2.68(3) no . .
C5 H7 3.31(3) no . .
C6 H8 3.34(3) no . .
C7 H5 3.28(3) no . .
C8 H2 2.96(3) no . .
C8 H6 3.29(4) no . .
C8 H16 3.48(3) no . .
C8 H19 3.14(3) no . .
C9 H1 3.39(3) no . .
C9 H2 2.86(3) no . .
C9 H4 3.31(3) no . .
C9 H5 3.34(4) no . .
C9 H7 3.34(3) no . .
C9 H17 3.08(3) no . .
C9 H19 3.57(3) no . .
C10 H3 3.38(3) no . .
C10 H6 3.32(3) no . .
C10 H8 3.38(3) no . .
C11 H1 2.671(18) no . .
C11 H2 2.55(3) no . .
C11 H8 3.47(4) no . .
C11 H16 2.64(3) no . .
C11 H17 3.21(3) no . .
C11 H18 2.50(3) no . .
C12 H1 3.308(18) no . .
C12 H2 2.50(3) no . .
C12 H8 3.40(4) no . .
C12 H11 3.22(3) no . .
C12 H16 2.69(2) no . .
C14 H13 2.68(3) no . .
C15 H12 2.68(2) no . .
C15 H15 3.27(3) no . .
C16 H16 3.36(3) no . .
C17 H8 3.47(3) no . .
C17 H13 3.32(3) no . .
C18 H8 2.77(3) no . .
C18 H9 2.83(3) no . .
C18 H14 3.37(3) no . .
C18 H19 3.44(3) no . .
C19 H2 3.227(18) no . .
C19 H8 3.12(3) no . .
C19 H9 2.74(3) no . .
C19 H10 3.34(3) no . .
C19 H12 3.33(3) no . .
C19 H13 3.35(3) no . .
C19 H15 3.35(3) no . .
C20 H11 3.38(3) no . .
C20 H14 3.38(3) no . .
C20 H16 3.36(3) no . .
C21 H1 2.646(19) no . .
C21 H2 3.29(3) no . .
C21 H9 2.52(2) no . .
C21 H10 2.60(3) no . .
C21 H16 3.59(3) no . .
C21 H19 2.68(3) no . .
C22 H9 2.58(2) no . .
C22 H10 3.40(2) no . .
C22 H16 3.35(3) no . .
C22 H20 3.28(3) no . .
C22 H22 3.18(3) no . .
C23 H9 3.11(2) no . .
C23 H16 2.84(3) no . .
C23 H17 2.828(17) no . .
C23 H18 3.39(2) no . .
C23 H21 3.24(3) no . .
C24 H16 3.56(3) no . .
C24 H22 3.33(4) no . .
C25 H19 3.32(3) no . .
C26 H20 3.29(4) no . .
H1 H9 3.59(3) no . .
H1 H10 2.52(4) no . .
H1 H17 2.71(3) no . .
H1 H18 2.58(4) no . .
H2 H8 2.43(4) no . .
H2 H9 3.47(4) no . .
H2 H10 2.89(4) no . .
H2 H17 3.41(4) no . .
H3 H4 2.43(4) no . .
H4 H5 2.54(4) no . .
H5 H6 2.33(4) no . .
H6 H7 2.37(5) no . .
H7 H8 2.40(5) no . .
H8 H16 2.66(4) no . .
H8 H19 3.01(4) no . .
H9 H16 2.28(4) no . .
H9 H17 3.46(3) no . .
H9 H18 2.71(3) no . .
H9 H19 3.32(4) no . .
H10 H17 3.44(4) no . .
H10 H18 2.30(3) no . .
H11 H12 2.46(4) no . .
H12 H13 2.48(4) no . .
H13 H14 2.42(4) no . .
H14 H15 2.35(4) no . .
H15 H16 2.49(4) no . .
H16 H19 2.50(4) no . .
H17 H19 2.79(3) no . .
H19 H20 2.40(4) no . .
H20 H21 2.39(5) no . .
H21 H22 2.44(4) no . .
N2 H11 3.21(3) no . 1_565
N2 H12 3.58(2) no . 1_565
N2 H13 3.08(3) no . 4_444
N2 H14 3.30(3) no . 4_444
N2 H19 3.56(3) no . 4_454
N2 H20 2.46(4) no . 4_454
N3 H4 3.12(3) no . 2_555
N3 H6 2.59(3) no . 3_445
N3 H7 3.24(4) no . 3_445
N3 H15 3.48(3) no . 4_444
N3 H22 3.05(4) no . 2_554
N4 H2 3.24(3) no . 2_555
N4 H4 3.10(3) no . 2_565
N4 H14 2.54(3) no . 3_455
N4 H15 3.30(4) no . 3_455
C1 H14 2.98(3) no . 4_444
C1 H20 3.46(3) no . 4_454
C1 H22 3.53(3) no . 2_554
C2 H12 3.22(2) no . 1_565
C2 H14 3.13(3) no . 4_444
C2 H20 3.35(4) no . 4_454
C3 H7 3.33(3) no . 4_454
C3 H10 3.58(3) no . 2_554
C3 H11 3.18(3) no . 1_565
C3 H12 3.593(19) no . 1_565
C3 H13 3.54(3) no . 4_444
C3 H15 3.29(3) no . 4_454
C3 H20 3.26(4) no . 4_454
C4 H9 3.37(3) no . 2_554
C4 H10 3.50(3) no . 2_554
C4 H12 3.26(3) no . 1_565
C4 H22 3.55(3) no . 2_564
C5 H9 3.34(2) no . 2_554
C5 H12 3.41(3) no . 1_565
C5 H16 3.59(3) no . 2_554
C6 H10 3.36(2) no . 3_555
C6 H13 3.53(3) no . 1_565
C6 H16 3.48(3) no . 2_554
C7 H3 3.04(3) no . 4_555
C8 H3 3.589(19) no . 4_555
C8 H12 3.45(3) no . 1_565
C9 H9 3.18(3) no . 2_554
C9 H12 2.85(3) no . 1_565
C10 H9 2.98(3) no . 2_554
C10 H12 2.85(3) no . 1_565
C11 H6 3.36(3) no . 3_445
C12 H4 3.32(4) no . 2_555
C12 H5 3.56(3) no . 2_555
C12 H6 3.43(3) no . 3_445
C12 H22 3.05(3) no . 2_554
C13 H4 3.36(4) no . 2_555
C13 H6 3.51(3) no . 3_445
C13 H7 3.58(4) no . 3_445
C13 H15 3.42(3) no . 4_444
C13 H17 2.94(3) no . 1_545
C13 H22 2.88(3) no . 2_554
C14 H17 2.88(3) no . 1_545
C14 H19 3.38(3) no . 1_545
C14 H22 2.81(3) no . 2_554
C15 H1 3.533(18) no . 4_545
C15 H5 3.53(4) no . 2_555
C15 H21 2.86(3) no . 2_554
C16 H1 3.12(2) no . 4_545
C16 H2 3.189(17) no . 4_545
C16 H18 3.27(3) no . 3_545
C16 H21 3.06(3) no . 2_554
C17 H3 3.33(3) no . 4_555
C17 H6 3.32(4) no . 2_555
C17 H21 3.45(3) no . 2_554
C18 H5 3.32(4) no . 2_555
C18 H6 3.48(3) no . 2_555
C19 H5 3.04(4) no . 2_555
C19 H21 3.50(4) no . 2_554
C19 H22 2.95(3) no . 2_554
C20 H5 3.17(4) no . 2_555
C20 H21 3.08(4) no . 2_554
C20 H22 2.84(3) no . 2_554
C21 H11 3.41(3) no . 1_565
C21 H12 3.20(3) no . 1_565
C21 H14 3.52(4) no . 3_455
C21 H20 3.58(3) no . 4_454
C22 H12 3.34(3) no . 1_565
C22 H14 3.44(4) no . 3_455
C23 H12 3.12(3) no . 1_565
C24 H1 3.49(2) no . 4_555
C24 H5 3.29(3) no . 2_565
C25 H5 3.08(3) no . 2_565
C25 H8 3.32(3) no . 2_555
C26 H2 3.03(3) no . 2_555
C26 H4 3.13(3) no . 2_565
C26 H5 3.49(3) no . 2_565
C26 H8 3.14(3) no . 2_555
C26 H14 3.36(3) no . 3_455
H1 C15 3.533(18) no . 4_444
H1 C16 3.12(2) no . 4_444
H1 C24 3.49(2) no . 4_454
H1 H5 3.48(4) no . 3_445
H1 H6 2.95(4) no . 3_445
H1 H14 2.88(4) no . 4_444
H1 H20 2.77(4) no . 4_454
H2 N4 3.24(3) no . 2_554
H2 C16 3.189(17) no . 4_444
H2 C26 3.03(3) no . 2_554
H2 H6 3.57(5) no . 3_445
H2 H14 2.53(3) no . 4_444
H2 H15 3.47(3) no . 4_444
H2 H22 2.51(4) no . 2_554
H3 C7 3.04(3) no . 4_454
H3 C8 3.589(19) no . 4_454
H3 C17 3.33(3) no . 4_454
H3 H7 2.52(4) no . 4_454
H3 H8 3.56(3) no . 4_454
H3 H11 3.39(4) no . 1_565
H3 H13 3.44(4) no . 4_444
H3 H15 2.66(4) no . 4_454
H3 H16 3.29(4) no . 4_454
H3 H19 2.92(4) no . 4_454
H3 H20 3.19(5) no . 4_454
H4 N3 3.12(3) no . 2_554
H4 N4 3.10(3) no . 2_564
H4 C12 3.32(4) no . 2_554
H4 C13 3.36(4) no . 2_554
H4 C26 3.13(3) no . 2_564
H4 H7 3.41(3) no . 4_454
H4 H15 3.42(5) no . 4_454
H4 H22 3.21(4) no . 2_564
H5 C12 3.56(3) no . 2_554
H5 C15 3.53(4) no . 2_554
H5 C18 3.32(4) no . 2_554
H5 C19 3.04(4) no . 2_554
H5 C20 3.17(4) no . 2_554
H5 C24 3.29(3) no . 2_564
H5 C25 3.08(3) no . 2_564
H5 C26 3.49(3) no . 2_564
H5 H1 3.48(4) no . 3_555
H5 H20 3.58(4) no . 2_564
H5 H21 3.23(4) no . 2_564
H6 N3 2.59(3) no . 3_555
H6 C11 3.36(3) no . 3_555
H6 C12 3.43(3) no . 3_555
H6 C13 3.51(3) no . 3_555
H6 C17 3.32(4) no . 2_554
H6 C18 3.48(3) no . 2_554
H6 H1 2.95(4) no . 3_555
H6 H2 3.57(5) no . 3_555
H6 H10 2.58(3) no . 3_555
H6 H11 3.38(4) no . 3_555
H6 H15 3.39(5) no . 2_554
H7 N3 3.24(4) no . 3_555
H7 C3 3.33(3) no . 4_555
H7 C13 3.58(4) no . 3_555
H7 H3 2.52(4) no . 4_555
H7 H4 3.41(3) no . 4_555
H7 H11 3.13(5) no . 3_555
H8 C25 3.32(3) no . 2_554
H8 C26 3.14(3) no . 2_554
H8 H3 3.56(3) no . 4_555
H8 H21 3.34(4) no . 2_554
H8 H22 3.11(4) no . 2_554
H9 C4 3.37(3) no . 2_555
H9 C5 3.34(2) no . 2_555
H9 C9 3.18(3) no . 2_555
H9 C10 2.98(3) no . 2_555
H10 C3 3.58(3) no . 2_555
H10 C4 3.50(3) no . 2_555
H10 C6 3.36(2) no . 3_445
H10 H6 2.58(3) no . 3_445
H10 H13 3.57(5) no . 3_455
H10 H14 3.50(4) no . 3_455
H11 N2 3.21(3) no . 1_545
H11 C3 3.18(3) no . 1_545
H11 C21 3.41(3) no . 1_545
H11 H3 3.39(4) no . 1_545
H11 H6 3.38(4) no . 3_445
H11 H7 3.13(5) no . 3_445
H11 H15 3.07(4) no . 4_444
H11 H17 2.51(3) no . 1_545
H11 H20 3.18(4) no . 4_444
H11 H22 3.47(4) no . 2_554
H12 N2 3.58(2) no . 1_545
H12 C2 3.22(2) no . 1_545
H12 C3 3.593(19) no . 1_545
H12 C4 3.26(3) no . 1_545
H12 C5 3.41(3) no . 1_545
H12 C8 3.45(3) no . 1_545
H12 C9 2.85(3) no . 1_545
H12 C10 2.85(3) no . 1_545
H12 C21 3.20(3) no . 1_545
H12 C22 3.34(3) no . 1_545
H12 C23 3.12(3) no . 1_545
H12 H17 2.39(4) no . 1_545
H12 H19 2.71(4) no . 1_545
H12 H22 3.32(4) no . 2_554
H13 N2 3.08(3) no . 4_545
H13 C3 3.54(3) no . 4_545
H13 C6 3.53(3) no . 1_545
H13 H3 3.44(4) no . 4_545
H13 H10 3.57(5) no . 3_545
H13 H19 3.09(4) no . 1_545
H13 H21 3.15(4) no . 2_554
H14 N2 3.30(3) no . 4_545
H14 N4 2.54(3) no . 3_545
H14 C1 2.98(3) no . 4_545
H14 C2 3.13(3) no . 4_545
H14 C21 3.52(4) no . 3_545
H14 C22 3.44(4) no . 3_545
H14 C26 3.36(3) no . 3_545
H14 H1 2.88(4) no . 4_545
H14 H2 2.53(3) no . 4_545
H14 H10 3.50(4) no . 3_545
H14 H18 2.74(5) no . 3_545
H14 H21 3.52(3) no . 2_554
H14 H22 3.25(3) no . 3_545
H15 N3 3.48(3) no . 4_545
H15 N4 3.30(4) no . 3_545
H15 C3 3.29(3) no . 4_555
H15 C13 3.42(3) no . 4_545
H15 H2 3.47(3) no . 4_545
H15 H3 2.66(4) no . 4_555
H15 H4 3.42(5) no . 4_555
H15 H6 3.39(5) no . 2_555
H15 H11 3.07(4) no . 4_545
H15 H22 3.17(4) no . 3_545
H16 C5 3.59(3) no . 2_555
H16 C6 3.48(3) no . 2_555
H16 H3 3.29(4) no . 4_555
H17 C13 2.94(3) no . 1_565
H17 C14 2.88(3) no . 1_565
H17 H11 2.51(3) no . 1_565
H17 H12 2.39(4) no . 1_565
H17 H20 3.16(3) no . 4_454
H18 C16 3.27(3) no . 3_455
H18 H14 2.74(5) no . 3_455
H18 H20 3.16(3) no . 4_454
H18 H21 3.00(3) no . 4_454
H19 N2 3.56(3) no . 4_555
H19 C14 3.38(3) no . 1_565
H19 H3 2.92(4) no . 4_555
H19 H12 2.71(4) no . 1_565
H19 H13 3.09(4) no . 1_565
H20 N2 2.46(4) no . 4_555
H20 C1 3.46(3) no . 4_555
H20 C2 3.35(4) no . 4_555
H20 C3 3.26(4) no . 4_555
H20 C21 3.58(3) no . 4_555
H20 H1 2.77(4) no . 4_555
H20 H3 3.19(5) no . 4_555
H20 H5 3.58(4) no . 2_565
H20 H11 3.18(4) no . 4_545
H20 H17 3.16(3) no . 4_555
H20 H18 3.16(3) no . 4_555
H21 C15 2.86(3) no . 2_555
H21 C16 3.06(3) no . 2_555
H21 C17 3.45(3) no . 2_555
H21 C19 3.50(4) no . 2_555
H21 C20 3.08(4) no . 2_555
H21 H5 3.23(4) no . 2_565
H21 H8 3.34(4) no . 2_555
H21 H13 3.15(4) no . 2_555
H21 H14 3.52(3) no . 2_555
H21 H18 3.00(3) no . 4_555
H22 N3 3.05(4) no . 2_555
H22 C1 3.53(3) no . 2_555
H22 C4 3.55(3) no . 2_565
H22 C12 3.05(3) no . 2_555
H22 C13 2.88(3) no . 2_555
H22 C14 2.81(3) no . 2_555
H22 C19 2.95(3) no . 2_555
H22 C20 2.84(3) no . 2_555
H22 H2 2.51(4) no . 2_555
H22 H4 3.21(4) no . 2_565
H22 H8 3.11(4) no . 2_555
H22 H11 3.47(4) no . 2_555
H22 H12 3.32(4) no . 2_555
H22 H14 3.25(3) no . 3_455
H22 H15 3.17(4) no . 3_455

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

#==============================================================================
# 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 995631'
#######################################################################
#
#                 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_1-isoBQE-111124

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

_chemical_formula_sum            'C27 H26 N4 O'
_chemical_formula_moiety         'C27 H26 N4 O'
_chemical_formula_weight         422.53
_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                   12.2596(7)
_cell_length_b                   14.2429(7)
_cell_length_c                   13.3588(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.979(3)
_cell_angle_gamma                90.0000
_cell_volume                     2230.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5393
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896.00
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.977

#==============================================================================
# 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            17085
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4986
_reflns_number_gt                4418
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1273
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         4986
_refine_ls_number_parameters     393
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0513P)²+0.3641P] 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         0.160
_refine_diff_density_min         -0.210
_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)
;
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
O1 O 0.11781(12) 0.31797(9) 1.01318(10) 0.0495(3) Uani 1.0 4 d . . .
N1 N 0.01012(9) 0.13853(8) 0.76170(8) 0.0297(3) Uani 1.0 4 d . . .
N2 N -0.15050(11) 0.16296(9) 0.50575(10) 0.0390(3) Uani 1.0 4 d . . .
N3 N -0.01556(11) -0.06716(9) 0.88327(9) 0.0399(3) Uani 1.0 4 d . . .
N4 N -0.04863(10) 0.43151(8) 0.84484(10) 0.0365(3) Uani 1.0 4 d . . .
C1 C -0.06974(12) 0.09017(10) 0.67383(11) 0.0326(3) Uani 1.0 4 d . . .
C2 C -0.05894(12) 0.12360(9) 0.57007(10) 0.0315(3) Uani 1.0 4 d . . .
C3 C -0.14488(16) 0.19393(11) 0.41025(13) 0.0455(4) Uani 1.0 4 d . . .
C4 C -0.04917(16) 0.18889(11) 0.37900(12) 0.0451(4) Uani 1.0 4 d . . .
C5 C 0.15166(15) 0.13577(12) 0.41688(12) 0.0438(4) Uani 1.0 4 d . . .
C6 C 0.24280(15) 0.09106(12) 0.48205(13) 0.0461(4) Uani 1.0 4 d . . .
C7 C 0.23801(14) 0.05576(11) 0.57932(13) 0.0410(4) Uani 1.0 4 d . . .
C8 C 0.14125(13) 0.06658(10) 0.60925(11) 0.0346(3) Uani 1.0 4 d . . .
C9 C 0.04484(12) 0.11218(9) 0.54332(10) 0.0311(3) Uani 1.0 4 d . . .
C10 C 0.04969(13) 0.14701(10) 0.44516(11) 0.0366(4) Uani 1.0 4 d . . .
C11 C 0.00917(13) 0.09841(10) 0.86277(11) 0.0342(3) Uani 1.0 4 d . . .
C12 C 0.05661(13) 0.00017(10) 0.87746(10) 0.0339(3) Uani 1.0 4 d . . .
C13 C 0.02436(16) -0.15759(11) 0.89697(12) 0.0442(4) Uani 1.0 4 d . . .
C14 C 0.13250(16) -0.18226(11) 0.90154(11) 0.0436(4) Uani 1.0 4 d . . .
C15 C 0.32581(15) -0.13209(13) 0.89739(13) 0.0496(5) Uani 1.0 4 d . . .
C16 C 0.39838(16) -0.06132(14) 0.89196(14) 0.0531(5) Uani 1.0 4 d . . .
C17 C 0.36175(15) 0.03280(13) 0.88492(13) 0.0484(4) Uani 1.0 4 d . . .
C18 C 0.25183(13) 0.05428(11) 0.88111(12) 0.0394(4) Uani 1.0 4 d . . .
C19 C 0.17325(12) -0.01783(10) 0.88399(10) 0.0339(3) Uani 1.0 4 d . . .
C20 C 0.21122(14) -0.11230(10) 0.89407(11) 0.0391(4) Uani 1.0 4 d . . .
C21 C -0.00500(12) 0.24048(9) 0.75868(11) 0.0305(3) Uani 1.0 4 d . . .
C22 C -0.11545(13) 0.27806(10) 0.77676(13) 0.0371(4) Uani 1.0 4 d . . .
C23 C -0.11947(11) 0.38292(10) 0.76544(11) 0.0330(3) Uani 1.0 4 d . . .
C24 C -0.18872(14) 0.42701(12) 0.67783(13) 0.0438(4) Uani 1.0 4 d . . .
C25 C -0.18507(16) 0.52386(13) 0.67035(15) 0.0525(5) Uani 1.0 4 d . . .
C26 C -0.11404(15) 0.57383(12) 0.75144(15) 0.0509(5) Uani 1.0 4 d . . .
C27 C -0.04840(14) 0.52524(11) 0.83643(14) 0.0446(4) Uani 1.0 4 d . . .
H1 H -0.0515(13) 0.0207(11) 0.6826(12) 0.037(4) Uiso 1.0 4 d . . .
H2 H -0.1534(13) 0.0977(11) 0.6723(12) 0.035(4) Uiso 1.0 4 d . . .
H3 H -0.2177(16) 0.2208(13) 0.3619(15) 0.053(5) Uiso 1.0 4 d . . .
H4 H -0.0495(16) 0.2132(13) 0.3078(15) 0.057(6) Uiso 1.0 4 d . . .
H5 H 0.1522(15) 0.1620(13) 0.3473(15) 0.055(5) Uiso 1.0 4 d . . .
H6 H 0.3166(16) 0.0809(13) 0.4616(15) 0.058(6) Uiso 1.0 4 d . . .
H7 H 0.3063(16) 0.0220(13) 0.6267(14) 0.050(5) Uiso 1.0 4 d . . .
H8 H 0.1386(13) 0.0441(11) 0.6768(13) 0.037(4) Uiso 1.0 4 d . . .
H9 H 0.0570(14) 0.1427(12) 0.9206(13) 0.044(5) Uiso 1.0 4 d . . .
H10 H -0.0726(14) 0.0948(11) 0.8704(13) 0.042(5) Uiso 1.0 4 d . . .
H11 H -0.0317(15) -0.2066(13) 0.9019(14) 0.051(5) Uiso 1.0 4 d . . .
H12 H 0.1565(15) -0.2476(14) 0.9110(15) 0.058(6) Uiso 1.0 4 d . . .
H13 H 0.3488(16) -0.2008(14) 0.9015(15) 0.059(6) Uiso 1.0 4 d . . .
H14 H 0.4806(18) -0.0761(15) 0.8950(16) 0.071(6) Uiso 1.0 4 d . . .
H15 H 0.4158(16) 0.0844(13) 0.8843(15) 0.055(6) Uiso 1.0 4 d . . .
H16 H 0.2263(14) 0.1218(12) 0.8736(13) 0.042(5) Uiso 1.0 4 d . . .
H17 H -0.0029(12) 0.2631(11) 0.6881(12) 0.031(4) Uiso 1.0 4 d . . .
H18 H 0.0606(13) 0.2682(11) 0.8143(13) 0.036(4) Uiso 1.0 4 d . . .
H19 H -0.1839(15) 0.2502(12) 0.7261(14) 0.048(5) Uiso 1.0 4 d . . .
H20 H -0.1184(15) 0.2595(13) 0.8495(15) 0.054(5) Uiso 1.0 4 d . . .
H21 H -0.2399(15) 0.3863(13) 0.6223(15) 0.052(5) Uiso 1.0 4 d . . .
H22 H -0.2350(18) 0.5524(15) 0.6078(17) 0.075(7) Uiso 1.0 4 d . . .
H23 H -0.1119(16) 0.6444(15) 0.7504(15) 0.060(6) Uiso 1.0 4 d . . .
H24 H 0.0048(16) 0.5607(14) 0.8981(16) 0.061(6) Uiso 1.0 4 d . . .
H25 H 0.194(3) 0.3279(17) 1.0126(19) 0.091(8) Uiso 1.0 4 d . . .
H26 H 0.070(3) 0.3609(19) 0.963(3) 0.106(10) 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
N1 C1 1.4628(17) yes . .
N1 C11 1.4693(19) yes . .
N1 C21 1.4629(18) yes . .
N2 C2 1.3226(17) yes . .
N2 C3 1.370(3) yes . .
N3 C12 1.322(2) yes . .
N3 C13 1.371(2) yes . .
N4 C23 1.3492(17) yes . .
N4 C27 1.340(2) yes . .
C1 C2 1.508(2) yes . .
C2 C9 1.428(3) yes . .
C3 C4 1.357(3) yes . .
C4 C10 1.407(2) yes . .
C5 C6 1.358(3) yes . .
C5 C10 1.417(3) yes . .
C6 C7 1.410(3) yes . .
C7 C8 1.367(3) yes . .
C8 C9 1.4094(19) yes . .
C9 C10 1.419(2) yes . .
C11 C12 1.506(2) yes . .
C12 C19 1.430(3) yes . .
C13 C14 1.356(3) yes . .
C14 C20 1.411(3) yes . .
C15 C16 1.360(3) yes . .
C15 C20 1.421(3) yes . .
C16 C17 1.408(3) yes . .
C17 C18 1.368(3) yes . .
C18 C19 1.416(3) yes . .
C19 C20 1.417(2) yes . .
C21 C22 1.539(3) yes . .
C22 C23 1.501(2) yes . .
C23 C24 1.380(2) yes . .
C24 C25 1.385(3) yes . .
C25 C26 1.374(3) yes . .
C26 C27 1.372(3) yes . .
O1 H25 0.95(3) no . .
O1 H26 0.97(3) no . .
C1 H1 1.013(16) no . .
C1 H2 1.025(17) no . .
C3 H3 1.012(17) no . .
C4 H4 1.01(2) no . .
C5 H5 1.00(2) no . .
C6 H6 1.03(2) no . .
C7 H7 1.011(17) no . .
C8 H8 0.967(18) no . .
C11 H9 1.036(16) no . .
C11 H10 1.038(18) no . .
C13 H11 0.996(19) no . .
C14 H12 0.97(2) no . .
C15 H13 1.02(2) no . .
C16 H14 1.02(3) no . .
C17 H15 0.99(2) no . .
C18 H16 1.008(17) no . .
C21 H17 1.004(17) no . .
C21 H18 1.003(14) no . .
C22 H19 0.994(16) no . .
C22 H20 1.02(2) no . .
C24 H21 1.004(17) no . .
C25 H22 0.97(2) no . .
C26 H23 1.01(2) no . .
C27 H24 1.022(18) 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 C11 111.79(11) yes . . .
C1 N1 C21 113.30(10) yes . . .
C11 N1 C21 112.11(12) yes . . .
C2 N2 C3 118.51(15) yes . . .
C12 N3 C13 118.05(15) yes . . .
C23 N4 C27 117.51(12) yes . . .
N1 C1 C2 111.79(12) yes . . .
N2 C2 C1 116.45(14) yes . . .
N2 C2 C9 122.34(14) yes . . .
C1 C2 C9 121.20(11) yes . . .
N2 C3 C4 123.52(15) yes . . .
C3 C4 C10 119.51(16) yes . . .
C6 C5 C10 120.46(16) yes . . .
C5 C6 C7 120.67(18) yes . . .
C6 C7 C8 120.17(14) yes . . .
C7 C8 C9 120.68(15) yes . . .
C2 C9 C8 122.82(14) yes . . .
C2 C9 C10 118.18(12) yes . . .
C8 C9 C10 118.99(15) yes . . .
C4 C10 C5 123.07(15) yes . . .
C4 C10 C9 117.88(16) yes . . .
C5 C10 C9 119.02(13) yes . . .
N1 C11 C12 112.01(13) yes . . .
N3 C12 C11 116.22(14) yes . . .
N3 C12 C19 122.73(14) yes . . .
C11 C12 C19 121.05(14) yes . . .
N3 C13 C14 123.77(17) yes . . .
C13 C14 C20 119.60(15) yes . . .
C16 C15 C20 120.49(17) yes . . .
C15 C16 C17 120.54(19) yes . . .
C16 C17 C18 120.45(18) yes . . .
C17 C18 C19 120.48(15) yes . . .
C12 C19 C18 122.97(14) yes . . .
C12 C19 C20 118.09(14) yes . . .
C18 C19 C20 118.94(14) yes . . .
C14 C20 C15 123.25(15) yes . . .
C14 C20 C19 117.69(16) yes . . .
C15 C20 C19 119.05(15) yes . . .
N1 C21 C22 116.81(13) yes . . .
C21 C22 C23 109.56(13) yes . . .
N4 C23 C22 115.89(12) yes . . .
N4 C23 C24 121.91(14) yes . . .
C22 C23 C24 122.16(13) yes . . .
C23 C24 C25 119.32(15) yes . . .
C24 C25 C26 119.05(16) yes . . .
C25 C26 C27 118.35(16) yes . . .
N4 C27 C26 123.85(15) yes . . .
H25 O1 H26 107(3) no . . .
N1 C1 H1 107.1(8) no . . .
N1 C1 H2 113.5(9) no . . .
C2 C1 H1 109.8(10) no . . .
C2 C1 H2 107.7(9) no . . .
H1 C1 H2 106.8(13) no . . .
N2 C3 H3 116.2(13) no . . .
C4 C3 H3 120.3(13) no . . .
C3 C4 H4 120.3(11) no . . .
C10 C4 H4 120.1(11) no . . .
C6 C5 H5 122.8(11) no . . .
C10 C5 H5 116.7(11) no . . .
C5 C6 H6 121.2(10) no . . .
C7 C6 H6 118.1(10) no . . .
C6 C7 H7 119.8(13) no . . .
C8 C7 H7 120.0(12) no . . .
C7 C8 H8 120.3(10) no . . .
C9 C8 H8 119.0(10) no . . .
N1 C11 H9 107.1(11) no . . .
N1 C11 H10 112.1(9) no . . .
C12 C11 H9 110.8(9) no . . .
C12 C11 H10 106.8(9) no . . .
H9 C11 H10 108.0(14) no . . .
N3 C13 H11 116.2(11) no . . .
C14 C13 H11 120.0(11) no . . .
C13 C14 H12 120.6(12) no . . .
C20 C14 H12 119.8(12) no . . .
C16 C15 H13 122.8(12) no . . .
C20 C15 H13 116.7(12) no . . .
C15 C16 H14 120.0(12) no . . .
C17 C16 H14 119.5(12) no . . .
C16 C17 H15 120.4(11) no . . .
C18 C17 H15 119.1(12) no . . .
C17 C18 H16 119.4(10) no . . .
C19 C18 H16 120.1(10) no . . .
N1 C21 H17 107.8(9) no . . .
N1 C21 H18 107.6(9) no . . .
C22 C21 H17 107.5(9) no . . .
C22 C21 H18 107.4(10) no . . .
H17 C21 H18 109.5(13) no . . .
C21 C22 H19 111.2(12) no . . .
C21 C22 H20 109.7(10) no . . .
C23 C22 H19 109.4(10) no . . .
C23 C22 H20 110.2(11) no . . .
H19 C22 H20 106.7(15) no . . .
C23 C24 H21 117.5(10) no . . .
C25 C24 H21 123.2(10) no . . .
C24 C25 H22 117.0(13) no . . .
C26 C25 H22 123.9(13) no . . .
C25 C26 H23 121.3(10) no . . .
C27 C26 H23 120.3(10) no . . .
N4 C27 H24 116.2(11) no . . .
C26 C27 H24 120.0(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 C11 C12 67.49(14) no . . . .
C11 N1 C1 C2 -173.31(11) no . . . .
C1 N1 C21 C22 68.38(15) no . . . .
C21 N1 C1 C2 58.84(15) no . . . .
C11 N1 C21 C22 -59.30(13) no . . . .
C21 N1 C11 C12 -164.03(10) no . . . .
C2 N2 C3 C4 -2.0(2) no . . . .
C3 N2 C2 C1 -179.63(11) no . . . .
C3 N2 C2 C9 -0.16(19) no . . . .
C12 N3 C13 C14 -2.2(2) no . . . .
C13 N3 C12 C11 -179.80(11) no . . . .
C13 N3 C12 C19 0.54(19) no . . . .
C23 N4 C27 C26 -1.3(3) no . . . .
C27 N4 C23 C22 178.76(14) no . . . .
C27 N4 C23 C24 0.7(3) no . . . .
N1 C1 C2 N2 -118.65(12) no . . . .
N1 C1 C2 C9 61.88(16) no . . . .
N2 C2 C9 C8 -177.06(11) no . . . .
N2 C2 C9 C10 1.80(19) no . . . .
C1 C2 C9 C8 2.38(19) no . . . .
C1 C2 C9 C10 -178.76(11) no . . . .
N2 C3 C4 C10 2.3(3) no . . . .
C3 C4 C10 C5 177.56(13) no . . . .
C3 C4 C10 C9 -0.5(2) no . . . .
C6 C5 C10 C4 -177.06(14) no . . . .
C6 C5 C10 C9 1.0(3) no . . . .
C10 C5 C6 C7 -0.6(3) no . . . .
C5 C6 C7 C8 -0.2(3) no . . . .
C6 C7 C8 C9 0.6(3) no . . . .
C7 C8 C9 C2 178.73(12) no . . . .
C7 C8 C9 C10 -0.1(2) no . . . .
C2 C9 C10 C4 -1.41(18) no . . . .
C2 C9 C10 C5 -179.57(11) no . . . .
C8 C9 C10 C4 177.50(11) no . . . .
C8 C9 C10 C5 -0.65(19) no . . . .
N1 C11 C12 N3 -115.30(13) no . . . .
N1 C11 C12 C19 64.37(14) no . . . .
N3 C12 C19 C18 -177.96(11) no . . . .
N3 C12 C19 C20 1.86(19) no . . . .
C11 C12 C19 C18 2.39(19) no . . . .
C11 C12 C19 C20 -177.78(11) no . . . .
N3 C13 C14 C20 1.3(3) no . . . .
C13 C14 C20 C15 -179.54(13) no . . . .
C13 C14 C20 C19 1.2(2) no . . . .
C16 C15 C20 C14 -178.64(14) no . . . .
C16 C15 C20 C19 0.6(3) no . . . .
C20 C15 C16 C17 1.2(3) no . . . .
C15 C16 C17 C18 -1.4(3) no . . . .
C16 C17 C18 C19 -0.1(3) no . . . .
C17 C18 C19 C12 -178.29(13) no . . . .
C17 C18 C19 C20 1.9(2) no . . . .
C12 C19 C20 C14 -2.67(18) no . . . .
C12 C19 C20 C15 178.05(11) no . . . .
C18 C19 C20 C14 177.17(12) no . . . .
C18 C19 C20 C15 -2.12(19) no . . . .
N1 C21 C22 C23 -177.06(10) no . . . .
C21 C22 C23 N4 -73.68(17) no . . . .
C21 C22 C23 C24 104.40(14) no . . . .
N4 C23 C24 C25 0.6(3) no . . . .
C22 C23 C24 C25 -177.41(15) no . . . .
C23 C24 C25 C26 -1.2(3) no . . . .
C24 C25 C26 C27 0.7(3) no . . . .
C25 C26 C27 N4 0.6(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 N2 3.4289(16) no . .
N1 N3 3.4085(18) no . .
N1 C8 3.114(2) no . .
N1 C9 3.0916(19) no . .
N1 C18 3.1630(18) no . .
N1 C19 3.1177(17) no . .
N2 C10 2.809(3) no . .
N2 C21 3.5068(18) no . .
N3 C1 3.4936(19) no . .
N3 C20 2.816(3) no . .
N4 C21 3.0616(19) no . .
N4 C25 2.772(2) no . .
C1 C8 2.975(3) no . .
C1 C12 2.9969(19) no . .
C1 C22 3.133(3) no . .
C2 C4 2.752(3) no . .
C2 C21 2.9298(19) no . .
C3 C9 2.741(2) no . .
C5 C8 2.790(3) no . .
C6 C9 2.795(3) no . .
C7 C10 2.795(2) no . .
C8 C18 3.490(2) no . .
C11 C18 2.980(3) no . .
C11 C22 3.029(2) no . .
C12 C14 2.747(3) no . .
C13 C19 2.740(3) no . .
C15 C18 2.793(3) no . .
C16 C19 2.800(3) no . .
C17 C20 2.797(3) no . .
C21 C24 3.446(2) no . .
C23 C26 2.728(3) no . .
C24 C27 2.698(3) no . .
O1 N2 2.884(2) no . 4_555
O1 N4 3.0259(17) no . .
O1 C3 3.567(3) no . 4_555
O1 C13 3.304(3) no . 3_557
O1 C21 3.4719(19) no . .
O1 C26 3.514(3) no . 3_567
O1 C27 3.278(3) no . 3_567
N2 O1 2.884(2) no . 4_454
N2 C7 3.382(2) no . 3_556
N3 N3 3.5829(18) no . 3_557
N3 C11 3.400(2) no . 3_557
N3 C12 3.510(2) no . 3_557
N3 C24 3.477(3) no . 2_446
N4 O1 3.0259(17) no . .
N4 C6 3.569(3) no . 4_455
C1 C5 3.482(3) no . 3_556
C1 C6 3.594(2) no . 3_556
C2 C7 3.573(2) no . 3_556
C2 C8 3.5612(19) no . 3_556
C3 O1 3.567(3) no . 4_454
C4 C14 3.586(2) no . 3_556
C5 C1 3.482(3) no . 3_556
C6 N4 3.569(3) no . 4_554
C6 C1 3.594(2) no . 3_556
C7 N2 3.382(2) no . 3_556
C7 C2 3.573(2) no . 3_556
C8 C2 3.5612(19) no . 3_556
C9 C9 3.4665(18) no . 3_556
C11 N3 3.400(2) no . 3_557
C11 C13 3.457(3) no . 3_557
C12 N3 3.510(2) no . 3_557
C13 O1 3.304(3) no . 3_557
C13 C11 3.457(3) no . 3_557
C14 C4 3.586(2) no . 3_556
C16 C17 3.546(3) no . 3_657
C17 C16 3.546(3) no . 3_657
C21 O1 3.4719(19) no . .
C24 N3 3.477(3) no . 2_456
C26 O1 3.514(3) no . 3_567
C27 O1 3.278(3) no . 3_567
N1 H8 2.573(18) no . .
N1 H16 2.646(15) no . .
N1 H19 2.785(18) no . .
N1 H20 2.81(2) no . .
N2 H1 3.080(15) no . .
N2 H2 2.421(16) no . .
N2 H4 3.31(3) no . .
N2 H17 2.944(14) no . .
N2 H19 3.33(2) no . .
N3 H1 2.873(16) no . .
N3 H9 3.116(17) no . .
N3 H10 2.403(16) no . .
N3 H12 3.28(2) no . .
N4 H17 3.338(16) no . .
N4 H18 2.773(16) no . .
N4 H19 3.224(17) no . .
N4 H20 2.602(18) no . .
N4 H21 3.268(17) no . .
N4 H23 3.29(2) no . .
C1 H8 2.626(17) no . .
C1 H9 3.294(16) no . .
C1 H10 2.637(18) no . .
C1 H17 2.585(15) no . .
C1 H18 3.279(15) no . .
C1 H19 2.867(19) no . .
C1 H20 3.54(2) no . .
C2 H3 3.206(17) no . .
C2 H8 2.677(15) no . .
C2 H17 2.504(15) no . .
C2 H19 3.44(2) no . .
C4 H5 2.65(2) no . .
C5 H4 2.706(17) no . .
C5 H7 3.312(17) no . .
C6 H8 3.285(19) no . .
C7 H5 3.331(19) no . .
C8 H1 2.885(18) no . .
C8 H6 3.32(3) no . .
C8 H16 3.468(17) no . .
C9 H1 2.800(18) no . .
C9 H2 3.370(18) no . .
C9 H4 3.343(19) no . .
C9 H5 3.33(3) no . .
C9 H7 3.328(18) no . .
C9 H17 3.060(16) no . .
C10 H3 3.310(18) no . .
C10 H6 3.35(2) no . .
C10 H8 3.308(16) no . .
C11 H1 2.554(16) no . .
C11 H2 2.736(14) no . .
C11 H8 3.404(19) no . .
C11 H16 2.644(17) no . .
C11 H17 3.281(16) no . .
C11 H18 2.627(16) no . .
C11 H19 3.330(17) no . .
C11 H20 2.753(18) no . .
C12 H1 2.569(15) no . .
C12 H2 3.456(14) no . .
C12 H8 3.187(19) no . .
C12 H11 3.188(19) no . .
C12 H16 2.719(18) no . .
C14 H13 2.67(2) no . .
C15 H12 2.70(2) no . .
C15 H15 3.297(19) no . .
C16 H7 3.592(18) no . .
C16 H16 3.319(17) no . .
C17 H7 3.319(19) no . .
C17 H8 3.285(14) no . .
C17 H13 3.34(2) no . .
C18 H8 2.680(15) no . .
C18 H9 2.882(18) no . .
C18 H14 3.32(3) no . .
C19 H1 3.286(14) no . .
C19 H8 2.816(17) no . .
C19 H9 2.811(18) no . .
C19 H10 3.373(17) no . .
C19 H12 3.30(2) no . .
C19 H13 3.34(2) no . .
C19 H15 3.31(2) no . .
C20 H8 3.559(16) no . .
C20 H11 3.297(19) no . .
C20 H14 3.34(3) no . .
C20 H16 3.355(17) no . .
C21 H1 3.289(16) no . .
C21 H2 2.748(15) no . .
C21 H9 2.498(17) no . .
C21 H10 2.818(18) no . .
C21 H16 3.273(16) no . .
C21 H21 3.586(17) no . .
C22 H2 2.896(15) no . .
C22 H9 3.084(16) no . .
C22 H10 2.875(16) no . .
C22 H21 2.669(17) no . .
C23 H17 2.624(16) no . .
C23 H18 2.670(16) no . .
C23 H22 3.24(2) no . .
C23 H24 3.209(19) no . .
C24 H17 3.237(15) no . .
C24 H19 2.595(18) no . .
C24 H20 3.247(18) no . .
C24 H23 3.30(2) no . .
C25 H24 3.288(18) no . .
C26 H21 3.307(18) no . .
C27 H22 3.26(2) no . .
H1 H8 2.38(3) no . .
H1 H9 3.52(3) no . .
H1 H10 2.80(3) no . .
H1 H17 3.50(3) no . .
H2 H10 2.54(3) no . .
H2 H17 2.96(2) no . .
H2 H19 2.35(3) no . .
H2 H20 3.24(3) no . .
H3 H4 2.38(3) no . .
H4 H5 2.48(3) no . .
H5 H6 2.44(3) no . .
H6 H7 2.40(3) no . .
H7 H8 2.36(3) no . .
H7 H15 3.43(3) no . .
H8 H16 2.76(3) no . .
H8 H17 3.59(3) no . .
H9 H16 2.36(3) no . .
H9 H17 3.43(3) no . .
H9 H18 2.29(3) no . .
H9 H20 2.66(3) no . .
H10 H18 3.17(3) no . .
H10 H19 2.99(3) no . .
H10 H20 2.41(3) no . .
H11 H12 2.35(3) no . .
H12 H13 2.49(3) no . .
H13 H14 2.42(3) no . .
H14 H15 2.41(3) no . .
H15 H16 2.35(3) no . .
H16 H18 2.86(3) no . .
H17 H19 2.42(3) no . .
H17 H20 2.91(3) no . .
H17 H21 3.29(3) no . .
H18 H19 2.89(3) no . .
H18 H20 2.38(3) no . .
H19 H21 2.37(3) no . .
H20 H21 3.47(3) no . .
H21 H22 2.37(3) no . .
H22 H23 2.44(3) no . .
H23 H24 2.39(3) no . .
O1 H2 3.217(14) no . 4_555
O1 H3 3.29(3) no . 4_555
O1 H9 2.790(17) no . .
O1 H11 2.37(2) no . 3_557
O1 H18 2.640(16) no . .
O1 H19 3.303(16) no . 4_555
O1 H20 3.188(16) no . .
O1 H21 3.486(18) no . 4_555
O1 H23 3.22(2) no . 3_567
O1 H24 2.77(3) no . 3_567
N2 H7 3.427(17) no . 3_556
N2 H25 1.94(3) no . 4_454
N2 H26 3.32(3) no . 4_454
N3 H4 3.56(2) no . 3_556
N3 H5 3.333(18) no . 3_556
N3 H9 3.009(19) no . 3_557
N3 H10 3.174(16) no . 3_557
N3 H21 3.050(19) no . 2_446
N3 H22 3.53(3) no . 2_446
N4 H6 2.59(3) no . 4_455
N4 H7 3.158(19) no . 2_556
N4 H14 3.54(3) no . 2_556
N4 H24 3.32(2) no . 3_567
N4 H25 3.49(3) no . .
N4 H26 2.07(3) no . .
C1 H25 3.28(3) no . 4_454
C2 H13 3.53(2) no . 2_556
C2 H25 2.98(3) no . 4_454
C3 H8 3.593(16) no . 3_556
C3 H15 3.285(19) no . 4_454
C3 H16 3.028(17) no . 4_454
C3 H18 3.502(15) no . 4_454
C3 H25 2.73(3) no . 4_454
C4 H1 3.422(17) no . 3_556
C4 H8 3.506(16) no . 3_556
C4 H13 3.591(17) no . 2_556
C4 H15 3.261(19) no . 4_454
C5 H1 2.700(16) no . 3_556
C5 H2 3.534(15) no . 3_556
C5 H12 3.228(17) no . 2_556
C5 H13 3.36(2) no . 2_556
C5 H20 3.53(2) no . 4_554
C6 H1 3.140(15) no . 3_556
C6 H2 3.370(15) no . 3_556
C6 H12 2.796(19) no . 2_556
C6 H20 3.51(2) no . 4_554
C6 H24 3.071(18) no . 2_546
C7 H12 3.07(2) no . 2_556
C7 H24 3.08(2) no . 2_546
C8 H13 3.32(2) no . 2_556
C9 H1 3.584(17) no . 3_556
C9 H13 2.962(19) no . 2_556
C10 H1 2.940(17) no . 3_556
C10 H13 2.993(19) no . 2_556
C11 H11 3.439(19) no . 3_557
C11 H22 3.56(3) no . 2_446
C12 H10 3.582(17) no . 3_557
C12 H22 3.458(19) no . 4_555
C13 H4 2.95(2) no . 3_556
C13 H5 3.349(17) no . 3_556
C13 H9 2.90(2) no . 3_557
C13 H10 3.120(17) no . 3_557
C13 H20 3.553(19) no . 3_557
C13 H21 3.478(19) no . 2_446
C13 H23 3.559(19) no . 1_545
C14 H4 2.719(19) no . 3_556
C14 H10 3.560(18) no . 3_557
C14 H20 3.55(2) no . 3_557
C14 H22 3.32(2) no . 4_555
C15 H3 3.559(18) no . 3_556
C15 H17 3.114(17) no . 2_546
C15 H22 3.31(3) no . 4_555
C16 H14 3.42(2) no . 3_657
C16 H15 3.202(17) no . 3_657
C16 H17 3.137(16) no . 2_546
C17 H14 3.072(19) no . 3_657
C18 H3 3.244(18) no . 4_555
C18 H21 3.30(2) no . 4_555
C18 H22 3.35(3) no . 4_555
C19 H21 3.577(18) no . 4_555
C19 H22 2.91(2) no . 4_555
C20 H4 3.186(18) no . 3_556
C20 H22 2.87(3) no . 4_555
C21 H3 3.431(18) no . 4_555
C21 H13 3.37(3) no . 2_556
C21 H14 3.39(3) no . 2_556
C21 H26 3.12(3) no . .
C22 H5 3.36(2) no . 4_455
C22 H6 3.47(2) no . 4_455
C22 H26 3.07(3) no . .
C23 H5 3.35(2) no . 4_455
C23 H6 2.99(2) no . 4_455
C23 H14 3.16(3) no . 2_556
C23 H26 2.98(3) no . .
C24 H14 2.98(3) no . 2_556
C25 H2 3.447(18) no . 2_456
C25 H10 3.033(17) no . 2_456
C25 H14 3.22(3) no . 2_556
C26 H2 3.314(18) no . 2_456
C26 H14 3.60(3) no . 2_556
C26 H15 3.43(3) no . 2_556
C27 H6 3.392(17) no . 2_556
C27 H6 3.07(2) no . 4_455
C27 H7 2.864(19) no . 2_556
C27 H26 3.00(3) no . .
C27 H26 3.21(3) no . 3_567
H1 C4 3.422(17) no . 3_556
H1 C5 2.700(16) no . 3_556
H1 C6 3.140(15) no . 3_556
H1 C9 3.584(17) no . 3_556
H1 C10 2.940(17) no . 3_556
H1 H4 3.54(3) no . 3_556
H1 H5 2.86(3) no . 3_556
H1 H6 3.57(3) no . 3_556
H2 O1 3.217(14) no . 4_454
H2 C5 3.534(15) no . 3_556
H2 C6 3.370(15) no . 3_556
H2 C25 3.447(18) no . 2_446
H2 C26 3.314(18) no . 2_446
H2 H6 3.40(3) no . 3_556
H2 H23 3.40(3) no . 2_446
H2 H25 2.62(3) no . 4_454
H3 O1 3.29(3) no . 4_454
H3 C15 3.559(18) no . 3_556
H3 C18 3.244(18) no . 4_454
H3 C21 3.431(18) no . 4_454
H3 H13 3.43(3) no . 3_556
H3 H15 3.19(3) no . 4_454
H3 H16 2.36(3) no . 4_454
H3 H17 3.59(2) no . 4_454
H3 H18 2.61(3) no . 4_454
H3 H25 2.64(4) no . 4_454
H3 H26 3.47(4) no . 4_454
H4 N3 3.56(2) no . 3_556
H4 C13 2.95(2) no . 3_556
H4 C14 2.719(19) no . 3_556
H4 C20 3.186(18) no . 3_556
H4 H1 3.54(3) no . 3_556
H4 H11 3.24(3) no . 3_556
H4 H12 2.88(3) no . 3_556
H4 H15 3.13(3) no . 4_454
H4 H23 3.09(3) no . 3_566
H5 N3 3.333(18) no . 3_556
H5 C13 3.349(17) no . 3_556
H5 C22 3.36(2) no . 4_554
H5 C23 3.35(2) no . 4_554
H5 H1 2.86(3) no . 3_556
H5 H11 3.29(3) no . 3_556
H5 H19 3.18(3) no . 4_554
H5 H20 3.02(3) no . 4_554
H5 H23 3.03(3) no . 3_566
H6 N4 2.59(3) no . 4_554
H6 C22 3.47(2) no . 4_554
H6 C23 2.99(2) no . 4_554
H6 C27 3.392(17) no . 2_546
H6 C27 3.07(2) no . 4_554
H6 H1 3.57(3) no . 3_556
H6 H2 3.40(3) no . 3_556
H6 H12 2.94(3) no . 2_556
H6 H20 2.96(3) no . 4_554
H6 H24 2.45(3) no . 2_546
H6 H24 3.35(3) no . 4_554
H6 H26 3.46(4) no . 2_546
H6 H26 3.21(4) no . 4_554
H7 N2 3.427(17) no . 3_556
H7 N4 3.158(19) no . 2_546
H7 C27 2.864(19) no . 2_546
H7 H12 3.37(3) no . 2_556
H7 H24 2.50(3) no . 2_546
H7 H25 3.33(3) no . 2_546
H7 H26 3.17(4) no . 2_546
H8 C3 3.593(16) no . 3_556
H8 C4 3.506(16) no . 3_556
H9 O1 2.790(17) no . .
H9 N3 3.009(19) no . 3_557
H9 C13 2.90(2) no . 3_557
H9 H11 2.64(3) no . 3_557
H9 H21 3.12(3) no . 4_555
H9 H25 3.18(3) no . .
H9 H26 3.15(4) no . .
H10 N3 3.174(16) no . 3_557
H10 C12 3.582(17) no . 3_557
H10 C13 3.120(17) no . 3_557
H10 C14 3.560(18) no . 3_557
H10 C25 3.033(17) no . 2_446
H10 H11 3.34(3) no . 3_557
H10 H22 2.53(3) no . 2_446
H11 O1 2.37(2) no . 3_557
H11 C11 3.439(19) no . 3_557
H11 H4 3.24(3) no . 3_556
H11 H5 3.29(3) no . 3_556
H11 H9 2.64(3) no . 3_557
H11 H10 3.34(3) no . 3_557
H11 H19 3.46(3) no . 2_446
H11 H20 3.38(3) no . 3_557
H11 H21 3.03(3) no . 2_446
H11 H23 2.90(3) no . 1_545
H11 H24 3.35(3) no . 1_545
H11 H25 3.10(4) no . 3_557
H11 H26 2.97(4) no . 3_557
H12 C5 3.228(17) no . 2_546
H12 C6 2.796(19) no . 2_546
H12 C7 3.07(2) no . 2_546
H12 H4 2.88(3) no . 3_556
H12 H6 2.94(3) no . 2_546
H12 H7 3.37(3) no . 2_546
H12 H20 3.37(3) no . 3_557
H12 H24 3.28(3) no . 1_545
H13 C2 3.53(2) no . 2_546
H13 C4 3.591(17) no . 2_546
H13 C5 3.36(2) no . 2_546
H13 C8 3.32(2) no . 2_546
H13 C9 2.962(19) no . 2_546
H13 C10 2.993(19) no . 2_546
H13 C21 3.37(3) no . 2_546
H13 H3 3.43(3) no . 3_556
H13 H17 2.57(3) no . 2_546
H13 H18 3.41(3) no . 2_546
H14 N4 3.54(3) no . 2_546
H14 C16 3.42(2) no . 3_657
H14 C17 3.072(19) no . 3_657
H14 C21 3.39(3) no . 2_546
H14 C23 3.16(3) no . 2_546
H14 C24 2.98(3) no . 2_546
H14 C25 3.22(3) no . 2_546
H14 C26 3.60(3) no . 2_546
H14 H14 3.47(3) no . 3_657
H14 H15 2.85(3) no . 3_657
H14 H17 2.59(3) no . 2_546
H14 H18 3.49(3) no . 2_546
H14 H21 3.30(3) no . 2_546
H15 C3 3.285(19) no . 4_555
H15 C4 3.261(19) no . 4_555
H15 C16 3.202(17) no . 3_657
H15 C26 3.43(3) no . 2_546
H15 H3 3.19(3) no . 4_555
H15 H4 3.13(3) no . 4_555
H15 H14 2.85(3) no . 3_657
H15 H23 3.50(3) no . 2_546
H16 C3 3.028(17) no . 4_555
H16 H3 2.36(3) no . 4_555
H16 H21 3.23(3) no . 4_555
H16 H25 3.56(3) no . .
H17 C15 3.114(17) no . 2_556
H17 C16 3.137(16) no . 2_556
H17 H3 3.59(2) no . 4_555
H17 H13 2.57(3) no . 2_556
H17 H14 2.59(3) no . 2_556
H18 O1 2.640(16) no . .
H18 C3 3.502(15) no . 4_555
H18 H3 2.61(3) no . 4_555
H18 H13 3.41(3) no . 2_556
H18 H14 3.49(3) no . 2_556
H18 H25 2.81(3) no . .
H18 H26 2.36(4) no . .
H19 O1 3.303(16) no . 4_454
H19 H5 3.18(3) no . 4_455
H19 H11 3.46(3) no . 2_456
H19 H23 3.02(3) no . 2_446
H19 H25 3.02(3) no . 4_454
H20 O1 3.188(16) no . .
H20 C5 3.53(2) no . 4_455
H20 C6 3.51(2) no . 4_455
H20 C13 3.553(19) no . 3_557
H20 C14 3.55(2) no . 3_557
H20 H5 3.02(3) no . 4_455
H20 H6 2.96(3) no . 4_455
H20 H11 3.38(3) no . 3_557
H20 H12 3.37(3) no . 3_557
H20 H22 3.59(3) no . 2_446
H20 H23 3.58(3) no . 2_446
H20 H26 2.77(3) no . .
H21 O1 3.486(18) no . 4_454
H21 N3 3.050(19) no . 2_456
H21 C13 3.478(19) no . 2_456
H21 C18 3.30(2) no . 4_454
H21 C19 3.577(18) no . 4_454
H21 H9 3.12(3) no . 4_454
H21 H11 3.03(3) no . 2_456
H21 H14 3.30(3) no . 2_556
H21 H16 3.23(3) no . 4_454
H21 H25 3.38(3) no . 4_454
H22 N3 3.53(3) no . 2_456
H22 C11 3.56(3) no . 2_456
H22 C12 3.458(19) no . 4_454
H22 C14 3.32(2) no . 4_454
H22 C15 3.31(3) no . 4_454
H22 C18 3.35(3) no . 4_454
H22 C19 2.91(2) no . 4_454
H22 C20 2.87(3) no . 4_454
H22 H10 2.53(3) no . 2_456
H22 H20 3.59(3) no . 2_456
H23 O1 3.22(2) no . 3_567
H23 C13 3.559(19) no . 1_565
H23 H2 3.40(3) no . 2_456
H23 H4 3.09(3) no . 3_566
H23 H5 3.03(3) no . 3_566
H23 H11 2.90(3) no . 1_565
H23 H15 3.50(3) no . 2_556
H23 H19 3.02(3) no . 2_456
H23 H20 3.58(3) no . 2_456
H24 O1 2.77(3) no . 3_567
H24 N4 3.32(2) no . 3_567
H24 C6 3.071(18) no . 2_556
H24 C7 3.08(2) no . 2_556
H24 H6 2.45(3) no . 2_556
H24 H6 3.35(3) no . 4_455
H24 H7 2.50(3) no . 2_556
H24 H11 3.35(3) no . 1_565
H24 H12 3.28(3) no . 1_565
H24 H24 3.26(3) no . 3_567
H24 H25 3.40(4) no . 3_567
H24 H26 3.01(4) no . .
H24 H26 2.56(4) no . 3_567
H25 N2 1.94(3) no . 4_555
H25 N4 3.49(3) no . .
H25 C1 3.28(3) no . 4_555
H25 C2 2.98(3) no . 4_555
H25 C3 2.73(3) no . 4_555
H25 H2 2.62(3) no . 4_555
H25 H3 2.64(4) no . 4_555
H25 H7 3.33(3) no . 2_556
H25 H9 3.18(3) no . .
H25 H11 3.10(4) no . 3_557
H25 H16 3.56(3) no . .
H25 H18 2.81(3) no . .
H25 H19 3.02(3) no . 4_555
H25 H21 3.38(3) no . 4_555
H25 H24 3.40(4) no . 3_567
H26 N2 3.32(3) no . 4_555
H26 N4 2.07(3) no . .
H26 C21 3.12(3) no . .
H26 C22 3.07(3) no . .
H26 C23 2.98(3) no . .
H26 C27 3.00(3) no . .
H26 C27 3.21(3) no . 3_567
H26 H3 3.47(4) no . 4_555
H26 H6 3.46(4) no . 2_556
H26 H6 3.21(4) no . 4_455
H26 H7 3.17(4) no . 2_556
H26 H9 3.15(4) no . .
H26 H11 2.97(4) no . 3_557
H26 H18 2.36(4) no . .
H26 H20 2.77(3) no . .
H26 H24 3.01(4) no . .
H26 H24 2.56(4) no . 3_567

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H25 N2 . . 4_555 2.884(2) 0.949 1.94(3) 175(3) no
O1 H26 N4 . . . 3.0259(17) 0.971 2.07(3) 170(3) no

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 995632'
#######################################################################
#
#                 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_7MeO-1-isoQ2NCH2Py-111011

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

_chemical_formula_sum            'C28 H26 N4 O2'
_chemical_formula_moiety         'C28 H26 N4 O2'
_chemical_formula_weight         450.54
_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                   9.5027(18)
_cell_length_b                   14.030(3)
_cell_length_c                   19.032(4)
_cell_angle_alpha                79.580(7)
_cell_angle_beta                 78.974(7)
_cell_angle_gamma                70.828(7)
_cell_volume                     2333.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4436
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.00
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# 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            18388
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_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             10193
_reflns_number_gt                6825
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1930
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10193
_refine_ls_number_parameters     613
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0645P)²+0.7393P] 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         0.280
_refine_diff_density_min         -0.290
_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
O1 O -0.01451(19) 0.11738(14) 0.55036(9) 0.0353(5) Uani 1.0 2 d . . .
O2 O 0.1057(2) 0.49068(14) 0.56021(10) 0.0400(5) Uani 1.0 2 d . . .
O3 O -0.3900(2) 0.37882(15) 1.02661(10) 0.0422(5) Uani 1.0 2 d . . .
O4 O -0.0805(3) -0.03728(16) 0.85586(12) 0.0492(6) Uani 1.0 2 d . . .
N1 N 0.4865(3) 0.24705(15) 0.40057(10) 0.0285(5) Uani 1.0 2 d . . .
N2 N 0.6351(3) 0.10855(16) 0.53898(11) 0.0319(5) Uani 1.0 2 d . . .
N3 N 0.6720(3) 0.43075(16) 0.33733(11) 0.0337(5) Uani 1.0 2 d . . .
N4 N 0.3220(3) 0.17462(17) 0.27937(12) 0.0396(6) Uani 1.0 2 d . . .
N5 N 0.1933(3) 0.24700(16) 0.89946(11) 0.0332(5) Uani 1.0 2 d . . .
N6 N 0.2605(3) 0.36547(17) 1.01862(12) 0.0367(5) Uani 1.0 2 d . . .
N7 N -0.0062(3) 0.38820(18) 0.77707(12) 0.0440(6) Uani 1.0 2 d . . .
N8 N 0.4343(3) 0.02570(18) 0.86366(13) 0.0427(6) Uani 1.0 2 d . . .
C1 C 0.5266(3) 0.13795(18) 0.43019(13) 0.0291(6) Uani 1.0 2 d . . .
C2 C 0.5109(3) 0.12167(17) 0.51147(13) 0.0274(5) Uani 1.0 2 d . . .
C3 C 0.6303(3) 0.0924(2) 0.61208(14) 0.0348(6) Uani 1.0 2 d . . .
C4 C 0.5046(3) 0.08717(19) 0.65932(14) 0.0347(6) Uani 1.0 2 d . . .
C5 C 0.2384(3) 0.0889(2) 0.67630(14) 0.0374(6) Uani 1.0 2 d . . .
C6 C 0.1144(3) 0.0970(2) 0.64788(14) 0.0374(6) Uani 1.0 2 d . . .
C7 C 0.1158(3) 0.11472(19) 0.57200(14) 0.0308(6) Uani 1.0 2 d . . .
C8 C 0.2414(3) 0.12640(18) 0.52675(13) 0.0284(5) Uani 1.0 2 d . . .
C9 C 0.3728(3) 0.11735(18) 0.55572(13) 0.0282(5) Uani 1.0 2 d . . .
C10 C 0.3719(3) 0.09879(19) 0.63153(13) 0.0319(6) Uani 1.0 2 d . . .
C11 C -0.0116(3) 0.1200(2) 0.47473(13) 0.0343(6) Uani 1.0 2 d . . .
C12 C 0.6051(3) 0.28870(18) 0.40745(14) 0.0308(6) Uani 1.0 2 d . . .
C13 C 0.5704(3) 0.40183(19) 0.38677(13) 0.0300(6) Uani 1.0 2 d . . .
C14 C 0.6542(3) 0.5328(2) 0.32031(15) 0.0373(6) Uani 1.0 2 d . . .
C15 C 0.5361(3) 0.6060(2) 0.34986(14) 0.0375(7) Uani 1.0 2 d . . .
C16 C 0.2959(4) 0.6483(2) 0.43436(15) 0.0377(7) Uani 1.0 2 d . . .
C17 C 0.1947(4) 0.6163(2) 0.48558(15) 0.0386(7) Uani 1.0 2 d . . .
C18 C 0.2145(3) 0.5114(2) 0.50709(14) 0.0354(6) Uani 1.0 2 d . . .
C19 C 0.3348(3) 0.43999(19) 0.47556(13) 0.0317(6) Uani 1.0 2 d . . .
C20 C 0.4415(3) 0.47217(18) 0.42161(13) 0.0297(6) Uani 1.0 2 d . . .
C21 C 0.4237(3) 0.57735(19) 0.40151(13) 0.0311(6) Uani 1.0 2 d . . .
C22 C 0.1176(4) 0.3852(3) 0.58187(16) 0.0428(7) Uani 1.0 2 d . . .
C23 C 0.4655(3) 0.2590(2) 0.32468(13) 0.0327(6) Uani 1.0 2 d . . .
C24 C 0.3169(3) 0.24837(19) 0.31667(13) 0.0304(6) Uani 1.0 2 d . . .
C25 C 0.1824(3) 0.3154(2) 0.34471(13) 0.0343(6) Uani 1.0 2 d . . .
C26 C 0.0483(4) 0.3074(3) 0.33281(14) 0.0419(7) Uani 1.0 2 d . . .
C27 C 0.0520(4) 0.2318(3) 0.29459(15) 0.0454(7) Uani 1.0 2 d . . .
C28 C 0.1888(4) 0.1676(3) 0.26999(16) 0.0468(8) Uani 1.0 2 d . . .
C29 C 0.1701(3) 0.3517(2) 0.91284(14) 0.0344(6) Uani 1.0 2 d . . .
C30 C 0.1438(3) 0.36190(18) 0.99229(14) 0.0322(6) Uani 1.0 2 d . . .
C31 C 0.2424(4) 0.3765(2) 1.08987(15) 0.0398(7) Uani 1.0 2 d . . .
C32 C 0.1117(4) 0.3848(2) 1.13507(15) 0.0410(7) Uani 1.0 2 d . . .
C33 C -0.1571(4) 0.3894(2) 1.15189(15) 0.0401(7) Uani 1.0 2 d . . .
C34 C -0.2759(4) 0.3880(2) 1.12250(15) 0.0406(7) Uani 1.0 2 d . . .
C35 C -0.2610(3) 0.3769(2) 1.04879(14) 0.0352(6) Uani 1.0 2 d . . .
C36 C -0.1253(3) 0.36624(19) 1.00562(14) 0.0338(6) Uani 1.0 2 d . . .
C37 C 0.0004(3) 0.36877(18) 1.03452(14) 0.0318(6) Uani 1.0 2 d . . .
C38 C -0.0151(3) 0.38018(19) 1.10867(14) 0.0348(6) Uani 1.0 2 d . . .
C39 C -0.3851(4) 0.3758(3) 0.95141(16) 0.0482(8) Uani 1.0 2 d . . .
C40 C 0.1906(3) 0.2472(2) 0.82216(13) 0.0364(6) Uani 1.0 2 d . . .
C41 C 0.0349(4) 0.2897(2) 0.80215(14) 0.0363(6) Uani 1.0 2 d . . .
C42 C -0.1460(4) 0.4316(3) 0.75699(16) 0.0499(8) Uani 1.0 2 d . . .
C43 C -0.2437(4) 0.3782(3) 0.75838(15) 0.0464(8) Uani 1.0 2 d . . .
C44 C -0.2956(4) 0.2120(3) 0.78476(16) 0.0461(7) Uani 1.0 2 d . . .
C45 C -0.2510(4) 0.1102(3) 0.80836(15) 0.0444(7) Uani 1.0 2 d . . .
C46 C -0.1105(4) 0.0651(3) 0.83361(15) 0.0404(7) Uani 1.0 2 d . . .
C47 C -0.0172(3) 0.1215(2) 0.83520(14) 0.0382(7) Uani 1.0 2 d . . .
C48 C -0.0599(3) 0.2276(2) 0.80760(13) 0.0352(6) Uani 1.0 2 d . . .
C49 C -0.2011(4) 0.2731(3) 0.78313(14) 0.0396(7) Uani 1.0 2 d . . .
C50 C 0.0578(4) -0.0897(3) 0.8829(2) 0.0636(10) Uani 1.0 2 d . . .
C51 C 0.3409(3) 0.1825(2) 0.91842(15) 0.0385(7) Uani 1.0 2 d . . .
C52 C 0.3610(3) 0.0707(2) 0.92297(15) 0.0376(6) Uani 1.0 2 d . . .
C53 C 0.3108(4) 0.0169(3) 0.98530(16) 0.0458(7) Uani 1.0 2 d . . .
C54 C 0.3372(4) -0.0866(3) 0.98955(17) 0.0511(8) Uani 1.0 2 d . . .
C55 C 0.4125(4) -0.1339(3) 0.92960(17) 0.0488(8) Uani 1.0 2 d . . .
C56 C 0.4577(4) -0.0757(3) 0.86842(17) 0.0466(8) Uani 1.0 2 d . . .
H1A H 0.6318 0.1035 0.4103 0.0350 Uiso 1.0 2 calc R . .
H1B H 0.4607 0.1063 0.4145 0.0350 Uiso 1.0 2 calc R . .
H3 H 0.7194 0.0843 0.6312 0.0418 Uiso 1.0 2 calc R . .
H4 H 0.5065 0.0760 0.7099 0.0416 Uiso 1.0 2 calc R . .
H5 H 0.2362 0.0763 0.7272 0.0449 Uiso 1.0 2 calc R . .
H6 H 0.0259 0.0908 0.6789 0.0448 Uiso 1.0 2 calc R . .
H8 H 0.2406 0.1405 0.4761 0.0340 Uiso 1.0 2 calc R . .
H11A H -0.1034 0.1092 0.4663 0.0412 Uiso 1.0 2 calc R . .
H11B H 0.0764 0.0663 0.4563 0.0412 Uiso 1.0 2 calc R . .
H11C H -0.0057 0.1864 0.4497 0.0412 Uiso 1.0 2 calc R . .
H12A H 0.6985 0.2545 0.3769 0.0369 Uiso 1.0 2 calc R . .
H12B H 0.6251 0.2719 0.4581 0.0369 Uiso 1.0 2 calc R . .
H14 H 0.7287 0.5534 0.2859 0.0448 Uiso 1.0 2 calc R . .
H15 H 0.5289 0.6758 0.3360 0.0450 Uiso 1.0 2 calc R . .
H16 H 0.2807 0.7191 0.4205 0.0453 Uiso 1.0 2 calc R . .
H17 H 0.1095 0.6650 0.5072 0.0463 Uiso 1.0 2 calc R . .
H19 H 0.3469 0.3696 0.4896 0.0380 Uiso 1.0 2 calc R . .
H22A H 0.1172 0.3539 0.5399 0.0513 Uiso 1.0 2 calc R . .
H22B H 0.0320 0.3793 0.6185 0.0513 Uiso 1.0 2 calc R . .
H22C H 0.2116 0.3504 0.6020 0.0513 Uiso 1.0 2 calc R . .
H23A H 0.5481 0.2071 0.2997 0.0393 Uiso 1.0 2 calc R . .
H23B H 0.4712 0.3269 0.3011 0.0393 Uiso 1.0 2 calc R . .
H25 H 0.1829 0.3659 0.3717 0.0412 Uiso 1.0 2 calc R . .
H26 H -0.0449 0.3532 0.3506 0.0503 Uiso 1.0 2 calc R . .
H27 H -0.0385 0.2244 0.2855 0.0544 Uiso 1.0 2 calc R . .
H28 H 0.1900 0.1148 0.2447 0.0562 Uiso 1.0 2 calc R . .
H29A H 0.0824 0.3982 0.8904 0.0412 Uiso 1.0 2 calc R . .
H29B H 0.2597 0.3727 0.8896 0.0412 Uiso 1.0 2 calc R . .
H31 H 0.3268 0.3783 1.1089 0.0478 Uiso 1.0 2 calc R . .
H32 H 0.1050 0.3938 1.1840 0.0492 Uiso 1.0 2 calc R . .
H33 H -0.1692 0.3967 1.2016 0.0481 Uiso 1.0 2 calc R . .
H34 H -0.3705 0.3945 1.1520 0.0487 Uiso 1.0 2 calc R . .
H36 H -0.1153 0.3572 0.9564 0.0406 Uiso 1.0 2 calc R . .
H39A H -0.4864 0.3847 0.9414 0.0578 Uiso 1.0 2 calc R . .
H39B H -0.3175 0.3100 0.9383 0.0578 Uiso 1.0 2 calc R . .
H39C H -0.3481 0.4305 0.9231 0.0578 Uiso 1.0 2 calc R . .
H40A H 0.2347 0.1766 0.8102 0.0437 Uiso 1.0 2 calc R . .
H40B H 0.2539 0.2879 0.7931 0.0437 Uiso 1.0 2 calc R . .
H42 H -0.1770 0.5026 0.7412 0.0599 Uiso 1.0 2 calc R . .
H43 H -0.3392 0.4114 0.7429 0.0557 Uiso 1.0 2 calc R . .
H44 H -0.3914 0.2426 0.7692 0.0554 Uiso 1.0 2 calc R . .
H45 H -0.3139 0.0700 0.8078 0.0533 Uiso 1.0 2 calc R . .
H47 H 0.0748 0.0904 0.8544 0.0458 Uiso 1.0 2 calc R . .
H50A H 0.0624 -0.0593 0.9246 0.0763 Uiso 1.0 2 calc R . .
H50B H 0.1418 -0.0843 0.8451 0.0763 Uiso 1.0 2 calc R . .
H50C H 0.0644 -0.1615 0.8977 0.0763 Uiso 1.0 2 calc R . .
H51A H 0.3530 0.1972 0.9655 0.0462 Uiso 1.0 2 calc R . .
H51B H 0.4208 0.1999 0.8817 0.0462 Uiso 1.0 2 calc R . .
H53 H 0.2577 0.0514 1.0256 0.0550 Uiso 1.0 2 calc R . .
H54 H 0.3043 -0.1243 1.0326 0.0613 Uiso 1.0 2 calc R . .
H55 H 0.4328 -0.2051 0.9305 0.0585 Uiso 1.0 2 calc R . .
H56 H 0.5084 -0.1087 0.8272 0.0559 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (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
O1 C7 1.365(4) yes . .
O1 C11 1.428(4) yes . .
O2 C18 1.367(4) yes . .
O2 C22 1.435(4) yes . .
O3 C35 1.362(4) yes . .
O3 C39 1.431(4) yes . .
O4 C46 1.372(4) yes . .
O4 C50 1.421(4) yes . .
N1 C1 1.481(3) yes . .
N1 C12 1.465(4) yes . .
N1 C23 1.468(4) yes . .
N2 C2 1.326(4) yes . .
N2 C3 1.363(4) yes . .
N3 C13 1.324(4) yes . .
N3 C14 1.370(4) yes . .
N4 C24 1.340(4) yes . .
N4 C28 1.348(5) yes . .
N5 C29 1.474(4) yes . .
N5 C40 1.476(4) yes . .
N5 C51 1.470(4) yes . .
N6 C30 1.320(4) yes . .
N6 C31 1.364(4) yes . .
N7 C41 1.330(4) yes . .
N7 C42 1.365(5) yes . .
N8 C52 1.351(4) yes . .
N8 C56 1.355(4) yes . .
C1 C2 1.508(4) yes . .
C2 C9 1.431(4) yes . .
C3 C4 1.365(4) yes . .
C4 C10 1.409(5) yes . .
C5 C6 1.352(5) yes . .
C5 C10 1.419(4) yes . .
C6 C7 1.419(4) yes . .
C7 C8 1.370(4) yes . .
C8 C9 1.418(4) yes . .
C9 C10 1.418(4) yes . .
C12 C13 1.504(4) yes . .
C13 C20 1.431(3) yes . .
C14 C15 1.357(4) yes . .
C15 C21 1.416(4) yes . .
C16 C17 1.358(4) yes . .
C16 C21 1.413(4) yes . .
C17 C18 1.413(4) yes . .
C18 C19 1.369(4) yes . .
C19 C20 1.421(4) yes . .
C20 C21 1.417(4) yes . .
C23 C24 1.506(5) yes . .
C24 C25 1.390(4) yes . .
C25 C26 1.379(5) yes . .
C26 C27 1.379(5) yes . .
C27 C28 1.368(4) yes . .
C29 C30 1.510(4) yes . .
C30 C37 1.427(4) yes . .
C31 C32 1.353(4) yes . .
C32 C38 1.416(5) yes . .
C33 C34 1.360(5) yes . .
C33 C38 1.419(4) yes . .
C34 C35 1.414(4) yes . .
C35 C36 1.368(4) yes . .
C36 C37 1.420(5) yes . .
C37 C38 1.423(4) yes . .
C40 C41 1.498(4) yes . .
C41 C48 1.424(5) yes . .
C42 C43 1.365(6) yes . .
C43 C49 1.411(4) yes . .
C44 C45 1.365(5) yes . .
C44 C49 1.424(6) yes . .
C45 C46 1.412(5) yes . .
C46 C47 1.375(5) yes . .
C47 C48 1.436(4) yes . .
C48 C49 1.412(4) yes . .
C51 C52 1.505(5) yes . .
C52 C53 1.378(4) yes . .
C53 C54 1.381(5) yes . .
C54 C55 1.380(5) yes . .
C55 C56 1.379(5) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 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 . .
C36 H36 0.950 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C47 H47 0.950 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 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
C7 O1 C11 116.5(2) yes . . .
C18 O2 C22 116.4(2) yes . . .
C35 O3 C39 117.2(3) yes . . .
C46 O4 C50 117.6(3) yes . . .
C1 N1 C12 109.67(19) yes . . .
C1 N1 C23 109.8(2) yes . . .
C12 N1 C23 110.6(2) yes . . .
C2 N2 C3 118.9(3) yes . . .
C13 N3 C14 118.2(2) yes . . .
C24 N4 C28 116.7(3) yes . . .
C29 N5 C40 109.0(2) yes . . .
C29 N5 C51 108.7(3) yes . . .
C40 N5 C51 109.27(19) yes . . .
C30 N6 C31 118.1(3) yes . . .
C41 N7 C42 118.4(3) yes . . .
C52 N8 C56 116.7(3) yes . . .
N1 C1 C2 112.6(2) yes . . .
N2 C2 C1 115.4(2) yes . . .
N2 C2 C9 122.4(3) yes . . .
C1 C2 C9 122.2(3) yes . . .
N2 C3 C4 123.7(3) yes . . .
C3 C4 C10 118.7(3) yes . . .
C6 C5 C10 121.2(3) yes . . .
C5 C6 C7 120.3(3) yes . . .
O1 C7 C6 114.4(3) yes . . .
O1 C7 C8 125.2(3) yes . . .
C6 C7 C8 120.5(3) yes . . .
C7 C8 C9 119.9(3) yes . . .
C2 C9 C8 122.8(3) yes . . .
C2 C9 C10 117.4(3) yes . . .
C8 C9 C10 119.7(3) yes . . .
C4 C10 C5 122.6(3) yes . . .
C4 C10 C9 119.0(3) yes . . .
C5 C10 C9 118.4(3) yes . . .
N1 C12 C13 115.0(2) yes . . .
N3 C13 C12 115.0(2) yes . . .
N3 C13 C20 123.0(3) yes . . .
C12 C13 C20 121.8(3) yes . . .
N3 C14 C15 123.7(3) yes . . .
C14 C15 C21 119.4(3) yes . . .
C17 C16 C21 120.7(3) yes . . .
C16 C17 C18 120.8(3) yes . . .
O2 C18 C17 114.3(2) yes . . .
O2 C18 C19 125.2(3) yes . . .
C17 C18 C19 120.5(3) yes . . .
C18 C19 C20 119.4(3) yes . . .
C13 C20 C19 122.4(3) yes . . .
C13 C20 C21 117.5(3) yes . . .
C19 C20 C21 120.0(2) yes . . .
C15 C21 C16 123.3(3) yes . . .
C15 C21 C20 118.2(2) yes . . .
C16 C21 C20 118.6(3) yes . . .
N1 C23 C24 112.3(2) yes . . .
N4 C24 C23 116.8(2) yes . . .
N4 C24 C25 122.7(3) yes . . .
C23 C24 C25 120.5(3) yes . . .
C24 C25 C26 119.1(3) yes . . .
C25 C26 C27 118.8(3) yes . . .
C26 C27 C28 118.6(4) yes . . .
N4 C28 C27 124.2(4) yes . . .
N5 C29 C30 112.5(2) yes . . .
N6 C30 C29 115.5(3) yes . . .
N6 C30 C37 123.4(3) yes . . .
C29 C30 C37 121.1(3) yes . . .
N6 C31 C32 124.0(3) yes . . .
C31 C32 C38 119.3(3) yes . . .
C34 C33 C38 120.2(3) yes . . .
C33 C34 C35 121.1(3) yes . . .
O3 C35 C34 114.6(3) yes . . .
O3 C35 C36 125.1(3) yes . . .
C34 C35 C36 120.4(3) yes . . .
C35 C36 C37 119.8(3) yes . . .
C30 C37 C36 123.1(3) yes . . .
C30 C37 C38 117.3(3) yes . . .
C36 C37 C38 119.6(3) yes . . .
C32 C38 C33 123.2(3) yes . . .
C32 C38 C37 118.0(3) yes . . .
C33 C38 C37 118.8(3) yes . . .
N5 C40 C41 112.7(2) yes . . .
N7 C41 C40 115.4(3) yes . . .
N7 C41 C48 122.7(3) yes . . .
C40 C41 C48 121.9(3) yes . . .
N7 C42 C43 123.4(3) yes . . .
C42 C43 C49 119.2(3) yes . . .
C45 C44 C49 121.2(3) yes . . .
C44 C45 C46 119.5(4) yes . . .
O4 C46 C45 113.2(3) yes . . .
O4 C46 C47 125.3(3) yes . . .
C45 C46 C47 121.5(3) yes . . .
C46 C47 C48 119.5(3) yes . . .
C41 C48 C47 123.1(3) yes . . .
C41 C48 C49 117.9(3) yes . . .
C47 C48 C49 119.0(3) yes . . .
C43 C49 C44 122.4(3) yes . . .
C43 C49 C48 118.4(4) yes . . .
C44 C49 C48 119.2(3) yes . . .
N5 C51 C52 112.8(3) yes . . .
N8 C52 C51 116.5(3) yes . . .
N8 C52 C53 122.1(3) yes . . .
C51 C52 C53 121.4(3) yes . . .
C52 C53 C54 120.5(3) yes . . .
C53 C54 C55 118.2(3) yes . . .
C54 C55 C56 118.6(3) yes . . .
N8 C56 C55 123.9(3) yes . . .
N1 C1 H1A 109.085 no . . .
N1 C1 H1B 109.091 no . . .
C2 C1 H1A 109.079 no . . .
C2 C1 H1B 109.082 no . . .
H1A C1 H1B 107.843 no . . .
N2 C3 H3 118.167 no . . .
C4 C3 H3 118.176 no . . .
C3 C4 H4 120.665 no . . .
C10 C4 H4 120.668 no . . .
C6 C5 H5 119.382 no . . .
C10 C5 H5 119.391 no . . .
C5 C6 H6 119.857 no . . .
C7 C6 H6 119.831 no . . .
C7 C8 H8 120.062 no . . .
C9 C8 H8 120.068 no . . .
O1 C11 H11A 109.467 no . . .
O1 C11 H11B 109.472 no . . .
O1 C11 H11C 109.463 no . . .
H11A C11 H11B 109.474 no . . .
H11A C11 H11C 109.479 no . . .
H11B C11 H11C 109.472 no . . .
N1 C12 H12A 108.524 no . . .
N1 C12 H12B 108.521 no . . .
C13 C12 H12A 108.522 no . . .
C13 C12 H12B 108.516 no . . .
H12A C12 H12B 107.516 no . . .
N3 C14 H14 118.177 no . . .
C15 C14 H14 118.168 no . . .
C14 C15 H15 120.311 no . . .
C21 C15 H15 120.317 no . . .
C17 C16 H16 119.663 no . . .
C21 C16 H16 119.664 no . . .
C16 C17 H17 119.601 no . . .
C18 C17 H17 119.609 no . . .
C18 C19 H19 120.302 no . . .
C20 C19 H19 120.318 no . . .
O2 C22 H22A 109.467 no . . .
O2 C22 H22B 109.473 no . . .
O2 C22 H22C 109.463 no . . .
H22A C22 H22B 109.474 no . . .
H22A C22 H22C 109.473 no . . .
H22B C22 H22C 109.477 no . . .
N1 C23 H23A 109.140 no . . .
N1 C23 H23B 109.150 no . . .
C24 C23 H23A 109.135 no . . .
C24 C23 H23B 109.143 no . . .
H23A C23 H23B 107.869 no . . .
C24 C25 H25 120.439 no . . .
C26 C25 H25 120.436 no . . .
C25 C26 H26 120.621 no . . .
C27 C26 H26 120.610 no . . .
C26 C27 H27 120.703 no . . .
C28 C27 H27 120.713 no . . .
N4 C28 H28 117.926 no . . .
C27 C28 H28 117.919 no . . .
N5 C29 H29A 109.103 no . . .
N5 C29 H29B 109.102 no . . .
C30 C29 H29A 109.097 no . . .
C30 C29 H29B 109.091 no . . .
H29A C29 H29B 107.842 no . . .
N6 C31 H31 118.023 no . . .
C32 C31 H31 118.009 no . . .
C31 C32 H32 120.336 no . . .
C38 C32 H32 120.341 no . . .
C34 C33 H33 119.877 no . . .
C38 C33 H33 119.874 no . . .
C33 C34 H34 119.451 no . . .
C35 C34 H34 119.446 no . . .
C35 C36 H36 120.082 no . . .
C37 C36 H36 120.078 no . . .
O3 C39 H39A 109.465 no . . .
O3 C39 H39B 109.472 no . . .
O3 C39 H39C 109.466 no . . .
H39A C39 H39B 109.472 no . . .
H39A C39 H39C 109.479 no . . .
H39B C39 H39C 109.474 no . . .
N5 C40 H40A 109.049 no . . .
N5 C40 H40B 109.051 no . . .
C41 C40 H40A 109.059 no . . .
C41 C40 H40B 109.059 no . . .
H40A C40 H40B 107.824 no . . .
N7 C42 H42 118.297 no . . .
C43 C42 H42 118.301 no . . .
C42 C43 H43 120.412 no . . .
C49 C43 H43 120.422 no . . .
C45 C44 H44 119.404 no . . .
C49 C44 H44 119.396 no . . .
C44 C45 H45 120.266 no . . .
C46 C45 H45 120.260 no . . .
C46 C47 H47 120.245 no . . .
C48 C47 H47 120.252 no . . .
O4 C50 H50A 109.468 no . . .
O4 C50 H50B 109.481 no . . .
O4 C50 H50C 109.472 no . . .
H50A C50 H50B 109.466 no . . .
H50A C50 H50C 109.467 no . . .
H50B C50 H50C 109.474 no . . .
N5 C51 H51A 109.022 no . . .
N5 C51 H51B 109.017 no . . .
C52 C51 H51A 109.020 no . . .
C52 C51 H51B 109.021 no . . .
H51A C51 H51B 107.802 no . . .
C52 C53 H53 119.770 no . . .
C54 C53 H53 119.769 no . . .
C53 C54 H54 120.880 no . . .
C55 C54 H54 120.881 no . . .
C54 C55 H55 120.704 no . . .
C56 C55 H55 120.719 no . . .
N8 C56 H56 118.057 no . . .
C55 C56 H56 118.050 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
C11 O1 C7 C6 -171.11(19) no . . . .
C11 O1 C7 C8 8.1(4) no . . . .
C22 O2 C18 C17 177.6(3) no . . . .
C22 O2 C18 C19 -2.5(4) no . . . .
C39 O3 C35 C34 175.4(2) no . . . .
C39 O3 C35 C36 -4.1(4) no . . . .
C50 O4 C46 C45 -179.4(3) no . . . .
C50 O4 C46 C47 0.1(4) no . . . .
C1 N1 C12 C13 -173.60(17) no . . . .
C12 N1 C1 C2 73.0(3) no . . . .
C1 N1 C23 C24 76.7(3) no . . . .
C23 N1 C1 C2 -165.26(19) no . . . .
C12 N1 C23 C24 -162.12(17) no . . . .
C23 N1 C12 C13 65.2(3) no . . . .
C2 N2 C3 C4 1.1(4) no . . . .
C3 N2 C2 C1 -179.4(2) no . . . .
C3 N2 C2 C9 -1.3(4) no . . . .
C13 N3 C14 C15 -1.9(5) no . . . .
C14 N3 C13 C12 -174.6(3) no . . . .
C14 N3 C13 C20 1.7(4) no . . . .
C24 N4 C28 C27 1.5(4) no . . . .
C28 N4 C24 C23 -177.6(2) no . . . .
C28 N4 C24 C25 -0.1(4) no . . . .
C29 N5 C40 C41 -75.1(3) no . . . .
C40 N5 C29 C30 169.84(19) no . . . .
C29 N5 C51 C52 166.90(18) no . . . .
C51 N5 C29 C30 -71.1(3) no . . . .
C40 N5 C51 C52 -74.2(3) no . . . .
C51 N5 C40 C41 166.2(3) no . . . .
C30 N6 C31 C32 -0.6(4) no . . . .
C31 N6 C30 C29 178.9(2) no . . . .
C31 N6 C30 C37 -0.1(4) no . . . .
C41 N7 C42 C43 -2.9(4) no . . . .
C42 N7 C41 C40 179.2(2) no . . . .
C42 N7 C41 C48 1.2(4) no . . . .
C52 N8 C56 C55 -0.5(5) no . . . .
C56 N8 C52 C51 177.5(3) no . . . .
C56 N8 C52 C53 -0.6(5) no . . . .
N1 C1 C2 N2 -93.1(3) no . . . .
N1 C1 C2 C9 88.9(3) no . . . .
N2 C2 C9 C8 -176.9(2) no . . . .
N2 C2 C9 C10 0.3(4) no . . . .
C1 C2 C9 C8 1.0(4) no . . . .
C1 C2 C9 C10 178.22(19) no . . . .
N2 C3 C4 C10 0.2(4) no . . . .
C3 C4 C10 C5 176.4(3) no . . . .
C3 C4 C10 C9 -1.2(4) no . . . .
C6 C5 C10 C4 -177.7(3) no . . . .
C6 C5 C10 C9 -0.1(4) no . . . .
C10 C5 C6 C7 0.7(4) no . . . .
C5 C6 C7 O1 177.6(3) no . . . .
C5 C6 C7 C8 -1.7(4) no . . . .
O1 C7 C8 C9 -177.0(2) no . . . .
C6 C7 C8 C9 2.1(4) no . . . .
C7 C8 C9 C2 175.6(2) no . . . .
C7 C8 C9 C10 -1.6(4) no . . . .
C2 C9 C10 C4 0.9(4) no . . . .
C2 C9 C10 C5 -176.8(2) no . . . .
C8 C9 C10 C4 178.2(2) no . . . .
C8 C9 C10 C5 0.6(4) no . . . .
N1 C12 C13 N3 -125.4(3) no . . . .
N1 C12 C13 C20 58.3(4) no . . . .
N3 C13 C20 C19 -178.8(3) no . . . .
N3 C13 C20 C21 -0.0(4) no . . . .
C12 C13 C20 C19 -2.7(5) no . . . .
C12 C13 C20 C21 176.1(3) no . . . .
N3 C14 C15 C21 0.2(5) no . . . .
C14 C15 C21 C16 -179.1(3) no . . . .
C14 C15 C21 C20 1.5(5) no . . . .
C17 C16 C21 C15 -177.5(3) no . . . .
C17 C16 C21 C20 1.9(5) no . . . .
C21 C16 C17 C18 -0.2(5) no . . . .
C16 C17 C18 O2 178.6(3) no . . . .
C16 C17 C18 C19 -1.3(5) no . . . .
O2 C18 C19 C20 -178.9(3) no . . . .
C17 C18 C19 C20 1.0(5) no . . . .
C18 C19 C20 C13 179.5(3) no . . . .
C18 C19 C20 C21 0.8(4) no . . . .
C13 C20 C21 C15 -1.6(4) no . . . .
C13 C20 C21 C16 179.0(3) no . . . .
C19 C20 C21 C15 177.2(3) no . . . .
C19 C20 C21 C16 -2.2(4) no . . . .
N1 C23 C24 N4 -121.1(2) no . . . .
N1 C23 C24 C25 61.4(3) no . . . .
N4 C24 C25 C26 -1.2(4) no . . . .
C23 C24 C25 C26 176.19(19) no . . . .
C24 C25 C26 C27 1.3(4) no . . . .
C25 C26 C27 C28 -0.0(4) no . . . .
C26 C27 C28 N4 -1.4(5) no . . . .
N5 C29 C30 N6 102.0(3) no . . . .
N5 C29 C30 C37 -79.0(3) no . . . .
N6 C30 C37 C36 179.1(2) no . . . .
N6 C30 C37 C38 0.1(4) no . . . .
C29 C30 C37 C36 0.2(4) no . . . .
C29 C30 C37 C38 -178.82(19) no . . . .
N6 C31 C32 C38 1.3(4) no . . . .
C31 C32 C38 C33 -179.2(3) no . . . .
C31 C32 C38 C37 -1.2(4) no . . . .
C34 C33 C38 C32 177.6(3) no . . . .
C34 C33 C38 C37 -0.4(4) no . . . .
C38 C33 C34 C35 0.2(4) no . . . .
C33 C34 C35 O3 -178.8(3) no . . . .
C33 C34 C35 C36 0.7(4) no . . . .
O3 C35 C36 C37 177.9(2) no . . . .
C34 C35 C36 C37 -1.5(4) no . . . .
C35 C36 C37 C30 -177.6(2) no . . . .
C35 C36 C37 C38 1.4(4) no . . . .
C30 C37 C38 C32 0.6(4) no . . . .
C30 C37 C38 C33 178.67(19) no . . . .
C36 C37 C38 C32 -178.5(2) no . . . .
C36 C37 C38 C33 -0.4(4) no . . . .
N5 C40 C41 N7 94.3(3) no . . . .
N5 C40 C41 C48 -87.6(3) no . . . .
N7 C41 C48 C47 -179.4(2) no . . . .
N7 C41 C48 C49 1.9(4) no . . . .
C40 C41 C48 C47 2.7(4) no . . . .
C40 C41 C48 C49 -176.0(2) no . . . .
N7 C42 C43 C49 1.4(5) no . . . .
C42 C43 C49 C44 -178.7(3) no . . . .
C42 C43 C49 C48 1.8(4) no . . . .
C45 C44 C49 C43 179.4(3) no . . . .
C45 C44 C49 C48 -1.1(4) no . . . .
C49 C44 C45 C46 1.9(4) no . . . .
C44 C45 C46 O4 179.7(3) no . . . .
C44 C45 C46 C47 0.2(4) no . . . .
O4 C46 C47 C48 177.6(3) no . . . .
C45 C46 C47 C48 -2.9(4) no . . . .
C46 C47 C48 C41 -175.1(3) no . . . .
C46 C47 C48 C49 3.5(4) no . . . .
C41 C48 C49 C43 -3.4(4) no . . . .
C41 C48 C49 C44 177.1(2) no . . . .
C47 C48 C49 C43 177.9(2) no . . . .
C47 C48 C49 C44 -1.6(4) no . . . .
N5 C51 C52 N8 96.6(3) no . . . .
N5 C51 C52 C53 -85.2(3) no . . . .
N8 C52 C53 C54 1.4(5) no . . . .
C51 C52 C53 C54 -176.7(3) no . . . .
C52 C53 C54 C55 -1.0(5) no . . . .
C53 C54 C55 C56 -0.0(5) no . . . .
C54 C55 C56 N8 0.8(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C5 3.593(4) no . .
O2 C16 3.598(4) no . .
O4 C44 3.590(4) no . .
N1 N2 3.237(3) no . .
N1 N3 3.500(4) no . .
N1 N4 3.474(4) no . .
N1 C9 3.365(3) no . .
N1 C19 3.080(4) no . .
N1 C20 3.134(4) no . .
N1 C25 3.064(4) no . .
N2 C10 2.798(4) no . .
N2 C12 3.201(3) no . .
N3 C21 2.812(3) no . .
N4 C26 2.786(4) no . .
N5 N6 3.306(4) no . .
N5 N7 3.240(3) no . .
N5 N8 3.293(3) no . .
N5 C36 3.406(3) no . .
N5 C37 3.258(4) no . .
N5 C47 3.554(5) no . .
N5 C48 3.336(5) no . .
N5 C53 3.280(4) no . .
N6 C38 2.810(4) no . .
N6 C51 3.276(4) no . .
N7 C29 3.218(4) no . .
N7 C49 2.805(5) no . .
N8 C40 3.275(4) no . .
N8 C54 2.796(4) no . .
C1 C8 3.004(4) no . .
C1 C24 3.073(4) no . .
C2 C4 2.760(4) no . .
C2 C12 3.039(4) no . .
C3 C9 2.751(5) no . .
C5 C8 2.796(4) no . .
C6 C9 2.796(4) no . .
C7 C10 2.803(5) no . .
C8 C11 2.802(5) no . .
C11 C26 3.515(4) no . .
C11 C27 3.530(4) no . .
C12 C19 2.987(4) no . .
C13 C15 2.748(4) no . .
C13 C23 3.004(5) no . .
C14 C20 2.752(4) no . .
C16 C19 2.804(4) no . .
C17 C20 2.785(4) no . .
C18 C21 2.802(4) no . .
C19 C22 2.798(4) no . .
C24 C27 2.719(5) no . .
C25 C28 2.696(5) no . .
C29 C36 2.983(4) no . .
C29 C41 3.046(5) no . .
C30 C32 2.741(4) no . .
C30 C51 2.999(4) no . .
C31 C37 2.746(5) no . .
C33 C36 2.809(4) no . .
C34 C37 2.790(4) no . .
C35 C38 2.805(5) no . .
C36 C39 2.808(5) no . .
C40 C47 3.002(5) no . .
C40 C52 3.045(4) no . .
C41 C43 2.749(5) no . .
C42 C48 2.748(4) no . .
C44 C47 2.803(5) no . .
C45 C48 2.821(5) no . .
C46 C49 2.798(4) no . .
C47 C50 2.827(5) no . .
C50 C55 3.480(6) no . .
C52 C55 2.733(5) no . .
C53 C56 2.693(5) no . .
O1 N2 3.421(4) no . 1_455
O1 C3 3.465(4) no . 1_455
O1 C11 3.372(4) no . 2_556
O1 C16 3.510(3) no . 2_566
O1 C17 3.561(3) no . 2_566
O2 O2 3.249(4) no . 2_566
O2 C14 3.421(4) no . 2_666
O2 C18 3.531(4) no . 2_566
O2 C22 3.593(4) no . 2_566
O2 C26 3.540(4) no . 2_566
O3 O3 3.443(3) no . 2_467
O3 N6 3.420(4) no . 1_455
O3 C31 3.479(4) no . 1_455
O3 C39 3.456(4) no . 2_467
O3 C55 3.453(5) no . 2_557
O4 C53 3.373(4) no . 2_557
N2 O1 3.421(4) no . 1_655
N2 C8 3.492(4) no . 2_656
N2 C11 3.392(4) no . 1_655
N3 C26 3.415(4) no . 1_655
N4 C4 3.574(4) no . 2_656
N4 C56 3.387(4) no . 2_656
N6 O3 3.420(4) no . 1_655
N6 C36 3.529(4) no . 2_567
N6 C39 3.406(4) no . 1_655
N8 C45 3.483(5) no . 1_655
C1 C9 3.364(4) no . 2_656
C1 C10 3.495(4) no . 2_656
C2 C2 3.596(4) no . 2_656
C2 C9 3.561(4) no . 2_656
C3 O1 3.465(4) no . 1_655
C4 N4 3.574(4) no . 2_656
C5 C47 3.495(4) no . .
C6 C47 3.584(4) no . .
C8 N2 3.492(4) no . 2_656
C9 C1 3.364(4) no . 2_656
C9 C2 3.561(4) no . 2_656
C10 C1 3.495(4) no . 2_656
C11 O1 3.372(4) no . 2_556
C11 N2 3.392(4) no . 1_455
C11 C11 3.276(4) no . 2_556
C13 C17 3.525(5) no . 2_666
C14 O2 3.421(4) no . 2_666
C16 O1 3.510(3) no . 2_566
C17 O1 3.561(3) no . 2_566
C17 C13 3.525(5) no . 2_666
C17 C22 3.459(5) no . 2_566
C18 O2 3.531(4) no . 2_566
C19 C21 3.504(5) no . 2_666
C21 C19 3.504(5) no . 2_666
C22 O2 3.593(4) no . 2_566
C22 C17 3.459(5) no . 2_566
C26 O2 3.540(4) no . 2_566
C26 N3 3.415(4) no . 1_455
C27 C32 3.454(4) no . 1_554
C28 C32 3.583(4) no . 1_554
C29 C33 3.587(4) no . 2_567
C29 C38 3.538(4) no . 2_567
C30 C37 3.548(4) no . 2_567
C31 O3 3.479(4) no . 1_655
C32 C27 3.454(4) no . 1_556
C32 C28 3.583(4) no . 1_556
C33 C29 3.587(4) no . 2_567
C36 N6 3.529(4) no . 2_567
C37 C30 3.548(4) no . 2_567
C38 C29 3.538(4) no . 2_567
C39 O3 3.456(4) no . 2_467
C39 N6 3.406(4) no . 1_455
C45 N8 3.483(5) no . 1_455
C47 C5 3.495(4) no . .
C47 C6 3.584(4) no . .
C51 C54 3.568(5) no . 2_657
C53 O4 3.373(4) no . 2_557
C54 C51 3.568(5) no . 2_657
C55 O3 3.453(5) no . 2_557
C56 N4 3.387(4) no . 2_656
O1 H6 2.4905 no . .
O1 H8 2.6494 no . .
O2 H17 2.4801 no . .
O2 H19 2.6525 no . .
O3 H34 2.4821 no . .
O3 H36 2.6431 no . .
O4 H45 2.4710 no . .
O4 H47 2.6624 no . .
N1 H8 3.1612 no . .
N1 H19 2.5065 no . .
N1 H25 2.9189 no . .
N2 H1A 2.4689 no . .
N2 H1B 3.1501 no . .
N2 H4 3.2548 no . .
N2 H12A 3.4482 no . .
N2 H12B 2.5034 no . .
N3 H12A 2.3943 no . .
N3 H12B 2.9761 no . .
N3 H15 3.2524 no . .
N3 H23B 2.9888 no . .
N4 H1B 2.9737 no . .
N4 H23A 2.4487 no . .
N4 H23B 3.0458 no . .
N4 H25 3.2443 no . .
N4 H27 3.2471 no . .
N5 H36 2.9281 no . .
N5 H47 3.0835 no . .
N5 H53 3.2783 no . .
N6 H29A 3.1129 no . .
N6 H29B 2.4414 no . .
N6 H32 3.2463 no . .
N6 H51A 2.5553 no . .
N6 H51B 3.5842 no . .
N7 H29A 2.5028 no . .
N7 H29B 3.5426 no . .
N7 H36 3.3648 no . .
N7 H40A 3.1405 no . .
N7 H40B 2.4553 no . .
N7 H43 3.2524 no . .
N8 H40A 2.5366 no . .
N8 H47 3.2650 no . .
N8 H51A 3.1678 no . .
N8 H51B 2.4884 no . .
N8 H53 3.2358 no . .
N8 H55 3.2608 no . .
C1 H8 2.6815 no . .
C1 H12A 2.6258 no . .
C1 H12B 2.5296 no . .
C1 H19 3.4206 no . .
C1 H23A 2.4933 no . .
C1 H23B 3.2493 no . .
C2 H3 3.1631 no . .
C2 H8 2.6975 no . .
C2 H12A 3.4528 no . .
C2 H12B 2.6376 no . .
C2 H19 3.2958 no . .
C3 H12B 3.4980 no . .
C4 H5 2.6688 no . .
C5 H4 2.6855 no . .
C6 H8 3.2803 no . .
C7 H5 3.2609 no . .
C7 H11A 3.1873 no . .
C7 H11B 2.5452 no . .
C7 H11C 2.6792 no . .
C7 H22A 3.3046 no . .
C8 H1B 2.6675 no . .
C8 H6 3.2719 no . .
C8 H11B 2.6557 no . .
C8 H11C 2.8186 no . .
C8 H22A 3.0572 no . .
C8 H22C 3.5914 no . .
C9 H1A 3.3211 no . .
C9 H1B 2.6747 no . .
C9 H4 3.3002 no . .
C9 H5 3.2951 no . .
C9 H19 3.4788 no . .
C9 H22A 3.4101 no . .
C9 H22C 3.3243 no . .
C10 H3 3.2402 no . .
C10 H6 3.2719 no . .
C10 H8 3.3105 no . .
C10 H22C 3.3432 no . .
C11 H8 2.5106 no . .
C12 H1A 2.5174 no . .
C12 H1B 3.2496 no . .
C12 H19 2.6643 no . .
C12 H23A 2.7376 no . .
C12 H23B 2.4792 no . .
C13 H14 3.1607 no . .
C13 H19 2.6958 no . .
C13 H23A 3.5230 no . .
C13 H23B 2.5517 no . .
C15 H16 2.6851 no . .
C16 H15 2.6959 no . .
C17 H19 3.2768 no . .
C18 H16 3.2663 no . .
C18 H22A 2.5980 no . .
C18 H22B 3.1974 no . .
C18 H22C 2.6293 no . .
C19 H12B 2.9897 no . .
C19 H17 3.2661 no . .
C19 H22A 2.7149 no . .
C19 H22C 2.7456 no . .
C19 H25 3.1451 no . .
C20 H12A 3.3557 no . .
C20 H12B 2.8210 no . .
C20 H15 3.2956 no . .
C20 H16 3.2929 no . .
C20 H23B 3.2491 no . .
C21 H14 3.2468 no . .
C21 H17 3.2648 no . .
C21 H19 3.3170 no . .
C22 H19 2.4986 no . .
C23 H1A 2.7104 no . .
C23 H1B 2.4944 no . .
C23 H12A 2.5731 no . .
C23 H12B 3.2562 no . .
C23 H19 3.5762 no . .
C23 H25 2.6800 no . .
C24 H1B 2.6732 no . .
C24 H8 3.1996 no . .
C24 H26 3.2520 no . .
C24 H28 3.1440 no . .
C25 H1B 3.4925 no . .
C25 H8 3.1610 no . .
C25 H11C 3.1486 no . .
C25 H23A 3.3139 no . .
C25 H23B 2.7598 no . .
C25 H27 3.2383 no . .
C26 H11C 2.6205 no . .
C26 H28 3.2112 no . .
C27 H11B 3.4997 no . .
C27 H11C 2.8903 no . .
C27 H25 3.2367 no . .
C28 H11C 3.5741 no . .
C28 H26 3.2260 no . .
C29 H36 2.6597 no . .
C29 H40A 3.2428 no . .
C29 H40B 2.4912 no . .
C29 H51A 2.4761 no . .
C29 H51B 2.6727 no . .
C30 H31 3.1507 no . .
C30 H36 2.7009 no . .
C30 H51A 2.5641 no . .
C30 H51B 3.4930 no . .
C31 H51A 3.5353 no . .
C32 H33 2.6918 no . .
C33 H32 2.6976 no . .
C34 H36 3.2745 no . .
C35 H33 3.2729 no . .
C35 H39A 3.1955 no . .
C35 H39B 2.6594 no . .
C35 H39C 2.5834 no . .
C36 H29A 2.7340 no . .
C36 H34 3.2637 no . .
C36 H39B 2.7942 no . .
C36 H39C 2.6959 no . .
C37 H29A 2.6986 no . .
C37 H29B 3.3346 no . .
C37 H32 3.2986 no . .
C37 H33 3.3064 no . .
C37 H51A 3.5933 no . .
C38 H31 3.2415 no . .
C38 H34 3.2667 no . .
C38 H36 3.3164 no . .
C39 H36 2.5095 no . .
C40 H29A 2.5079 no . .
C40 H29B 2.6603 no . .
C40 H47 2.6962 no . .
C40 H51A 3.2442 no . .
C40 H51B 2.4970 no . .
C41 H29A 2.6475 no . .
C41 H29B 3.5180 no . .
C41 H36 3.1731 no . .
C41 H42 3.1639 no . .
C41 H47 2.7198 no . .
C42 H29A 3.5203 no . .
C42 H39C 3.3697 no . .
C43 H39B 3.3858 no . .
C43 H39C 3.2417 no . .
C43 H44 2.6712 no . .
C44 H39B 3.3911 no . .
C44 H43 2.6826 no . .
C45 H47 3.2881 no . .
C46 H44 3.2577 no . .
C46 H50A 2.6181 no . .
C46 H50B 2.6315 no . .
C46 H50C 3.2029 no . .
C47 H40A 2.6837 no . .
C47 H45 3.2832 no . .
C47 H50A 2.7512 no . .
C47 H50B 2.7751 no . .
C48 H36 3.5022 no . .
C48 H39B 3.2189 no . .
C48 H40A 2.6602 no . .
C48 H40B 3.3078 no . .
C48 H43 3.2888 no . .
C48 H44 3.3007 no . .
C49 H39B 3.0223 no . .
C49 H39C 3.5496 no . .
C49 H42 3.2468 no . .
C49 H45 3.2895 no . .
C49 H47 3.3125 no . .
C50 H47 2.5374 no . .
C51 H29A 3.2418 no . .
C51 H29B 2.5090 no . .
C51 H40A 2.4859 no . .
C51 H40B 2.6902 no . .
C51 H53 2.6747 no . .
C52 H40A 2.6294 no . .
C52 H40B 3.5546 no . .
C52 H47 3.1482 no . .
C52 H54 3.2565 no . .
C52 H56 3.1604 no . .
C53 H47 3.4623 no . .
C53 H50A 3.3469 no . .
C53 H51A 2.6383 no . .
C53 H51B 3.2730 no . .
C53 H55 3.2367 no . .
C54 H50A 2.9832 no . .
C54 H50B 3.5890 no . .
C54 H56 3.2224 no . .
C55 H50A 3.1579 no . .
C55 H50B 3.1124 no . .
C55 H53 3.2310 no . .
C56 H40A 3.5778 no . .
C56 H50B 3.1609 no . .
C56 H54 3.2397 no . .
H1A H8 3.5840 no . .
H1A H12A 2.3526 no . .
H1A H12B 2.6589 no . .
H1A H23A 2.4395 no . .
H1A H23B 3.4901 no . .
H1B H8 2.1417 no . .
H1B H12A 3.4454 no . .
H1B H12B 3.4792 no . .
H1B H23A 2.5339 no . .
H1B H23B 3.4557 no . .
H3 H4 2.2981 no . .
H4 H5 2.5256 no . .
H5 H6 2.2910 no . .
H8 H11A 3.4814 no . .
H8 H11B 2.2569 no . .
H8 H11C 2.3418 no . .
H8 H22A 3.2060 no . .
H8 H25 3.3542 no . .
H11A H27 3.5586 no . .
H11C H25 3.5150 no . .
H11C H26 2.6970 no . .
H11C H27 3.1316 no . .
H12A H23A 2.5351 no . .
H12A H23B 2.6450 no . .
H12B H19 2.5563 no . .
H12B H23A 3.5679 no . .
H12B H23B 3.4290 no . .
H14 H15 2.2846 no . .
H15 H16 2.5452 no . .
H16 H17 2.2972 no . .
H19 H22A 2.2735 no . .
H19 H22B 3.4692 no . .
H19 H22C 2.2955 no . .
H19 H25 2.9833 no . .
H22A H25 3.1257 no . .
H23B H25 2.7352 no . .
H25 H26 2.3436 no . .
H26 H27 2.3472 no . .
H27 H28 2.2977 no . .
H29A H36 2.2324 no . .
H29A H40A 3.4653 no . .
H29A H40B 2.5900 no . .
H29A H51A 3.4339 no . .
H29A H51B 3.4916 no . .
H29B H40A 3.4605 no . .
H29B H40B 2.3792 no . .
H29B H51A 2.5900 no . .
H29B H51B 2.4179 no . .
H31 H32 2.2787 no . .
H32 H33 2.5505 no . .
H33 H34 2.2999 no . .
H36 H39A 3.4812 no . .
H36 H39B 2.3287 no . .
H36 H39C 2.2722 no . .
H39C H43 3.4701 no . .
H40A H47 2.1979 no . .
H40A H51A 3.4461 no . .
H40A H51B 2.5593 no . .
H40B H51A 3.4873 no . .
H40B H51B 2.4229 no . .
H42 H43 2.2961 no . .
H43 H44 2.5212 no . .
H44 H45 2.3108 no . .
H47 H50A 2.3009 no . .
H47 H50B 2.3520 no . .
H47 H50C 3.5094 no . .
H50A H54 3.1772 no . .
H50A H55 3.4531 no . .
H50B H55 3.2860 no . .
H50B H56 3.3426 no . .
H50C H55 3.5079 no . .
H51A H53 2.5073 no . .
H51B H53 3.5605 no . .
H53 H54 2.3402 no . .
H54 H55 2.3525 no . .
H55 H56 2.3115 no . .
O1 H3 2.8288 no . 1_455
O1 H11A 3.0573 no . 2_556
O1 H11B 2.8536 no . 2_556
O1 H16 2.8430 no . 2_566
O1 H17 2.9489 no . 2_566
O2 H14 3.4506 no . 2_666
O2 H22A 3.1427 no . 2_566
O2 H25 3.0345 no . 2_566
O2 H26 2.8550 no . 2_566
O3 H31 2.8445 no . 1_455
O3 H39A 3.2635 no . 2_467
O3 H39C 3.1479 no . 2_467
O3 H55 2.5647 no . 2_557
O4 H28 2.8611 no . 2_556
O4 H53 2.5627 no . 2_557
O4 H54 3.3189 no . 2_557
N2 H1B 3.3511 no . 2_656
N2 H8 3.3481 no . 2_656
N2 H11A 2.6042 no . 1_655
N2 H11B 3.0229 no . 2_656
N2 H16 3.0444 no . 2_666
N3 H26 2.5927 no . 1_655
N3 H27 3.4180 no . 1_655
N3 H33 2.7684 no . 1_654
N4 H4 3.3407 no . 2_656
N4 H32 3.4996 no . 1_554
N4 H56 2.4524 no . 2_656
N6 H39A 2.6358 no . 1_655
N6 H55 3.2377 no . 2_657
N7 H14 2.9857 no . 2_666
N7 H22B 2.9904 no . .
N7 H22C 3.5976 no . .
N7 H32 3.0745 no . 2_567
N8 H4 2.8867 no . .
N8 H5 3.3343 no . .
N8 H45 2.6469 no . 1_655
C1 H11A 3.5901 no . 1_655
C2 H1B 3.1999 no . 2_656
C2 H11A 3.5532 no . 1_655
C3 H1B 3.3219 no . 2_656
C3 H11A 3.4093 no . 1_655
C3 H11B 3.1622 no . 2_656
C3 H15 3.3471 no . 2_666
C3 H16 2.9622 no . 2_666
C4 H1B 3.1726 no . 2_656
C4 H15 3.2512 no . 2_666
C4 H40A 3.5736 no . .
C4 H45 3.5159 no . 1_655
C5 H1A 3.1894 no . 2_656
C5 H40A 3.0134 no . .
C5 H47 3.4493 no . .
C6 H1A 3.2572 no . 2_656
C7 H1A 3.2178 no . 2_656
C7 H11A 3.3934 no . 2_556
C7 H17 3.4077 no . 2_566
C8 H1A 3.1456 no . 2_656
C9 H1A 3.0621 no . 2_656
C9 H1B 3.0186 no . 2_656
C10 H1A 3.0961 no . 2_656
C10 H1B 2.9918 no . 2_656
C11 H11A 3.1057 no . 2_556
C11 H11B 2.9055 no . 2_556
C11 H12A 3.4492 no . 1_455
C11 H12B 3.4503 no . 1_455
C11 H16 3.3913 no . 2_566
C11 H17 2.9142 no . 2_566
C12 H11A 3.2946 no . 1_655
C13 H26 3.4451 no . 1_655
C14 H22C 3.0769 no . 2_666
C14 H26 3.1983 no . 1_655
C14 H33 3.0944 no . 1_654
C14 H40B 3.2412 no . 2_666
C14 H43 3.2430 no . 2_566
C15 H19 3.5514 no . 2_666
C15 H22C 2.9944 no . 2_666
C15 H40B 3.4650 no . 2_666
C15 H43 2.8979 no . 2_566
C15 H44 3.0111 no . 2_566
C16 H12B 2.8234 no . 2_666
C16 H43 3.5378 no . 2_566
C17 H11C 3.0867 no . 2_566
C17 H12B 3.1007 no . 2_666
C17 H22A 2.9761 no . 2_566
C17 H22B 3.1732 no . 2_566
C17 H26 3.2115 no . 2_566
C18 H22A 3.2956 no . 2_566
C18 H22B 3.4656 no . 2_566
C18 H26 3.4235 no . 2_566
C20 H43 3.4183 no . 2_566
C21 H12B 3.5705 no . 2_666
C21 H19 3.5985 no . 2_666
C21 H43 2.9710 no . 2_566
C22 H14 3.4966 no . 2_666
C22 H17 3.2949 no . 2_566
C24 H32 3.4601 no . 1_554
C24 H42 3.3624 no . 2_566
C24 H56 3.4865 no . 2_656
C25 H17 3.5357 no . 2_566
C25 H32 3.1960 no . 1_554
C25 H42 2.7634 no . 2_566
C26 H12A 3.5540 no . 1_455
C26 H17 3.1571 no . 2_566
C26 H32 2.8949 no . 1_554
C26 H33 3.3500 no . 1_554
C26 H42 3.2727 no . 2_566
C27 H12A 3.3619 no . 1_455
C27 H32 2.9090 no . 1_554
C27 H33 3.1068 no . 1_554
C28 H32 3.2151 no . 1_554
C28 H56 3.0561 no . 2_656
C29 H39A 3.5957 no . 1_655
C30 H39A 3.5661 no . 1_655
C31 H36 3.5291 no . 2_567
C31 H39A 3.4536 no . 1_655
C31 H39C 3.1388 no . 2_567
C31 H55 3.2346 no . 2_657
C32 H29A 3.0040 no . 2_567
C32 H42 3.3123 no . 2_567
C33 H14 3.5211 no . 1_456
C33 H27 3.2174 no . 1_556
C33 H29A 3.2143 no . 2_567
C33 H29B 3.1488 no . 2_567
C33 H50C 3.2890 no . 2_557
C34 H29B 3.3761 no . 2_567
C34 H39A 3.4157 no . 2_467
C34 H50C 3.1994 no . 2_557
C35 H39A 3.4294 no . 2_467
C35 H50C 3.0932 no . 2_557
C35 H55 3.2598 no . 2_557
C36 H50C 3.0623 no . 2_557
C37 H29A 3.5942 no . 2_567
C37 H50C 3.1650 no . 2_557
C38 H29A 2.9643 no . 2_567
C38 H29B 3.4846 no . 2_567
C38 H50C 3.2785 no . 2_557
C39 H54 3.3240 no . 2_557
C39 H55 3.0614 no . 2_557
C40 H5 3.1277 no . .
C40 H14 3.3721 no . 2_666
C41 H5 3.3756 no . .
C41 H22B 3.4959 no . .
C42 H22B 2.9199 no . .
C42 H25 3.3693 no . 2_566
C42 H32 3.0341 no . 2_567
C43 H22B 3.3609 no . .
C44 H6 3.4287 no . .
C44 H15 3.3211 no . 2_566
C44 H51B 2.9973 no . 1_455
C44 H54 3.4656 no . 2_557
C45 H3 3.5285 no . 1_455
C45 H4 3.4284 no . 1_455
C45 H6 3.2189 no . .
C45 H28 3.3238 no . 2_556
C45 H51B 3.1076 no . 1_455
C45 H53 3.5429 no . 2_557
C45 H54 3.0035 no . 2_557
C46 H5 3.5567 no . .
C46 H6 2.9910 no . .
C46 H28 3.4943 no . 2_556
C46 H53 3.2080 no . 2_557
C46 H54 2.9207 no . 2_557
C47 H5 2.8283 no . .
C47 H6 3.0143 no . .
C47 H54 3.3334 no . 2_557
C48 H5 3.2201 no . .
C48 H6 3.2032 no . .
C49 H6 3.4210 no . .
C50 H53 3.0970 no . 2_557
C51 H45 3.5836 no . 1_655
C51 H54 3.4670 no . 2_657
C52 H45 3.4269 no . 1_655
C53 H50A 3.5396 no . 2_557
C54 H39B 3.2359 no . 2_557
C54 H51A 3.0479 no . 2_657
C54 H51B 3.4876 no . 2_657
C55 H39B 3.4044 no . 2_557
C55 H51A 3.0822 no . 2_657
C56 H4 3.4108 no . .
C56 H28 3.5500 no . 2_656
C56 H45 3.3645 no . 1_655
H1A C5 3.1894 no . 2_656
H1A C6 3.2572 no . 2_656
H1A C7 3.2178 no . 2_656
H1A C8 3.1456 no . 2_656
H1A C9 3.0621 no . 2_656
H1A C10 3.0961 no . 2_656
H1A H11A 2.9428 no . 1_655
H1B N2 3.3511 no . 2_656
H1B C2 3.1999 no . 2_656
H1B C3 3.3219 no . 2_656
H1B C4 3.1726 no . 2_656
H1B C9 3.0186 no . 2_656
H1B C10 2.9918 no . 2_656
H3 O1 2.8288 no . 1_655
H3 C45 3.5285 no . 1_655
H3 H6 3.2449 no . 1_655
H3 H11A 3.2824 no . 1_655
H3 H11B 2.8882 no . 2_656
H3 H15 3.5029 no . 2_666
H3 H16 2.7564 no . 2_666
H3 H28 3.3065 no . 2_656
H3 H44 3.5284 no . 1_655
H3 H45 3.2901 no . 1_655
H4 N4 3.3407 no . 2_656
H4 N8 2.8867 no . .
H4 C45 3.4284 no . 1_655
H4 C56 3.4108 no . .
H4 H15 3.3543 no . 2_666
H4 H28 3.3573 no . 2_656
H4 H40A 3.0005 no . .
H4 H40B 3.5597 no . .
H4 H44 3.2461 no . 1_655
H4 H45 2.7299 no . 1_655
H4 H56 3.0962 no . .
H5 N8 3.3343 no . .
H5 C40 3.1277 no . .
H5 C41 3.3756 no . .
H5 C46 3.5567 no . .
H5 C47 2.8283 no . .
H5 C48 3.2201 no . .
H5 H40A 2.2927 no . .
H5 H40B 3.4883 no . .
H5 H47 2.6089 no . .
H5 H50B 3.1065 no . .
H5 H56 3.5688 no . .
H6 C44 3.4287 no . .
H6 C45 3.2189 no . .
H6 C46 2.9910 no . .
H6 C47 3.0143 no . .
H6 C48 3.2032 no . .
H6 C49 3.4210 no . .
H6 H3 3.2449 no . 1_455
H6 H47 3.4587 no . .
H8 N2 3.3481 no . 2_656
H8 H17 3.5440 no . 2_566
H11A O1 3.0573 no . 2_556
H11A N2 2.6042 no . 1_455
H11A C1 3.5901 no . 1_455
H11A C2 3.5532 no . 1_455
H11A C3 3.4093 no . 1_455
H11A C7 3.3934 no . 2_556
H11A C11 3.1057 no . 2_556
H11A C12 3.2946 no . 1_455
H11A H1A 2.9428 no . 1_455
H11A H3 3.2824 no . 1_455
H11A H11A 3.2368 no . 2_556
H11A H11B 2.5909 no . 2_556
H11A H12A 2.8370 no . 1_455
H11A H12B 2.8373 no . 1_455
H11A H16 3.3334 no . 2_566
H11A H17 3.2778 no . 2_566
H11B O1 2.8536 no . 2_556
H11B N2 3.0229 no . 2_656
H11B C3 3.1622 no . 2_656
H11B C11 2.9055 no . 2_556
H11B H3 2.8882 no . 2_656
H11B H11A 2.5909 no . 2_556
H11B H11B 2.8408 no . 2_556
H11C C17 3.0867 no . 2_566
H11C H12A 3.1598 no . 1_455
H11C H12B 3.2963 no . 1_455
H11C H16 3.3362 no . 2_566
H11C H17 2.2252 no . 2_566
H12A C11 3.4492 no . 1_655
H12A C26 3.5540 no . 1_655
H12A C27 3.3619 no . 1_655
H12A H11A 2.8370 no . 1_655
H12A H11C 3.1598 no . 1_655
H12A H26 3.1000 no . 1_655
H12A H27 2.7119 no . 1_655
H12B C11 3.4503 no . 1_655
H12B C16 2.8234 no . 2_666
H12B C17 3.1007 no . 2_666
H12B C21 3.5705 no . 2_666
H12B H11A 2.8373 no . 1_655
H12B H11C 3.2963 no . 1_655
H12B H16 2.6697 no . 2_666
H12B H17 3.1454 no . 2_666
H14 O2 3.4506 no . 2_666
H14 N7 2.9857 no . 2_666
H14 C22 3.4966 no . 2_666
H14 C33 3.5211 no . 1_654
H14 C40 3.3721 no . 2_666
H14 H22C 2.9496 no . 2_666
H14 H26 3.1353 no . 1_655
H14 H29A 3.5519 no . 2_666
H14 H29B 3.3042 no . 2_666
H14 H33 2.7628 no . 1_654
H14 H40B 2.4853 no . 2_666
H15 C3 3.3471 no . 2_666
H15 C4 3.2512 no . 2_666
H15 C44 3.3211 no . 2_566
H15 H3 3.5029 no . 2_666
H15 H4 3.3543 no . 2_666
H15 H22C 2.8223 no . 2_666
H15 H40B 2.9755 no . 2_666
H15 H43 3.1866 no . 2_566
H15 H44 2.4931 no . 2_566
H16 O1 2.8430 no . 2_566
H16 N2 3.0444 no . 2_666
H16 C3 2.9622 no . 2_666
H16 C11 3.3913 no . 2_566
H16 H3 2.7564 no . 2_666
H16 H11A 3.3334 no . 2_566
H16 H11C 3.3362 no . 2_566
H16 H12B 2.6697 no . 2_666
H16 H44 3.5548 no . 2_566
H17 O1 2.9489 no . 2_566
H17 C7 3.4077 no . 2_566
H17 C11 2.9142 no . 2_566
H17 C22 3.2949 no . 2_566
H17 C25 3.5357 no . 2_566
H17 C26 3.1571 no . 2_566
H17 H8 3.5440 no . 2_566
H17 H11A 3.2778 no . 2_566
H17 H11C 2.2252 no . 2_566
H17 H12B 3.1454 no . 2_666
H17 H22A 2.5913 no . 2_566
H17 H22B 3.1994 no . 2_566
H17 H25 3.3466 no . 2_566
H17 H26 2.6423 no . 2_566
H19 C15 3.5514 no . 2_666
H19 C21 3.5985 no . 2_666
H22A O2 3.1427 no . 2_566
H22A C17 2.9761 no . 2_566
H22A C18 3.2956 no . 2_566
H22A H17 2.5913 no . 2_566
H22B N7 2.9904 no . .
H22B C17 3.1732 no . 2_566
H22B C18 3.4656 no . 2_566
H22B C41 3.4959 no . .
H22B C42 2.9199 no . .
H22B C43 3.3609 no . .
H22B H17 3.1994 no . 2_566
H22B H25 3.5049 no . 2_566
H22B H42 3.1341 no . .
H22C N7 3.5976 no . .
H22C C14 3.0769 no . 2_666
H22C C15 2.9944 no . 2_666
H22C H14 2.9496 no . 2_666
H22C H15 2.8223 no . 2_666
H23A H56 3.1950 no . 2_656
H23B H34 3.0911 no . 1_654
H23B H42 3.1558 no . 2_566
H23B H43 3.4669 no . 2_566
H25 O2 3.0345 no . 2_566
H25 C42 3.3693 no . 2_566
H25 H17 3.3466 no . 2_566
H25 H22B 3.5049 no . 2_566
H25 H42 2.5632 no . 2_566
H26 O2 2.8550 no . 2_566
H26 N3 2.5927 no . 1_455
H26 C13 3.4451 no . 1_455
H26 C14 3.1983 no . 1_455
H26 C17 3.2115 no . 2_566
H26 C18 3.4235 no . 2_566
H26 H12A 3.1000 no . 1_455
H26 H14 3.1353 no . 1_455
H26 H17 2.6423 no . 2_566
H26 H32 3.2492 no . 1_554
H26 H33 3.1615 no . 1_554
H26 H42 3.4221 no . 2_566
H27 N3 3.4180 no . 1_455
H27 C33 3.2174 no . 1_554
H27 H12A 2.7119 no . 1_455
H27 H32 3.2709 no . 1_554
H27 H33 2.7070 no . 1_554
H28 O4 2.8611 no . 2_556
H28 C45 3.3238 no . 2_556
H28 C46 3.4943 no . 2_556
H28 C56 3.5500 no . 2_656
H28 H3 3.3065 no . 2_656
H28 H4 3.3573 no . 2_656
H28 H45 2.7546 no . 2_556
H28 H56 2.9109 no . 2_656
H29A C32 3.0040 no . 2_567
H29A C33 3.2143 no . 2_567
H29A C37 3.5942 no . 2_567
H29A C38 2.9643 no . 2_567
H29A H14 3.5519 no . 2_666
H29A H32 3.1231 no . 2_567
H29A H33 3.3484 no . 2_567
H29B C33 3.1488 no . 2_567
H29B C34 3.3761 no . 2_567
H29B C38 3.4846 no . 2_567
H29B H14 3.3042 no . 2_666
H29B H33 3.3060 no . 2_567
H29B H39A 2.8401 no . 1_655
H31 O3 2.8445 no . 1_655
H31 H34 3.2246 no . 1_655
H31 H39A 3.3398 no . 1_655
H31 H39C 2.7060 no . 2_567
H31 H42 3.4005 no . 2_567
H31 H55 2.8364 no . 2_657
H32 N4 3.4996 no . 1_556
H32 N7 3.0745 no . 2_567
H32 C24 3.4601 no . 1_556
H32 C25 3.1960 no . 1_556
H32 C26 2.8949 no . 1_556
H32 C27 2.9090 no . 1_556
H32 C28 3.2151 no . 1_556
H32 C42 3.0341 no . 2_567
H32 H26 3.2492 no . 1_556
H32 H27 3.2709 no . 1_556
H32 H29A 3.1231 no . 2_567
H32 H42 2.5259 no . 2_567
H33 N3 2.7684 no . 1_456
H33 C14 3.0944 no . 1_456
H33 C26 3.3500 no . 1_556
H33 C27 3.1068 no . 1_556
H33 H14 2.7628 no . 1_456
H33 H26 3.1615 no . 1_556
H33 H27 2.7070 no . 1_556
H33 H29A 3.3484 no . 2_567
H33 H29B 3.3060 no . 2_567
H34 H23B 3.0911 no . 1_456
H34 H31 3.2246 no . 1_455
H34 H39A 3.2812 no . 2_467
H34 H39C 3.3311 no . 2_467
H34 H55 3.5738 no . 2_557
H36 C31 3.5291 no . 2_567
H36 H50C 3.5164 no . 2_557
H39A O3 3.2635 no . 2_467
H39A N6 2.6358 no . 1_455
H39A C29 3.5957 no . 1_455
H39A C30 3.5661 no . 1_455
H39A C31 3.4536 no . 1_455
H39A C34 3.4157 no . 2_467
H39A C35 3.4294 no . 2_467
H39A H29B 2.8401 no . 1_455
H39A H31 3.3398 no . 1_455
H39A H34 3.2812 no . 2_467
H39A H51A 3.3761 no . 1_455
H39A H51B 3.4266 no . 1_455
H39A H54 3.4797 no . 2_557
H39A H55 3.1570 no . 2_557
H39B C54 3.2359 no . 2_557
H39B C55 3.4044 no . 2_557
H39B H54 2.5292 no . 2_557
H39B H55 2.8798 no . 2_557
H39C O3 3.1479 no . 2_467
H39C C31 3.1388 no . 2_567
H39C H31 2.7060 no . 2_567
H39C H34 3.3311 no . 2_467
H40A C4 3.5736 no . .
H40A C5 3.0134 no . .
H40A H4 3.0005 no . .
H40A H5 2.2927 no . .
H40B C14 3.2412 no . 2_666
H40B C15 3.4650 no . 2_666
H40B H4 3.5597 no . .
H40B H5 3.4883 no . .
H40B H14 2.4853 no . 2_666
H40B H15 2.9755 no . 2_666
H40B H44 3.1752 no . 1_655
H42 C24 3.3624 no . 2_566
H42 C25 2.7634 no . 2_566
H42 C26 3.2727 no . 2_566
H42 C32 3.3123 no . 2_567
H42 H22B 3.1341 no . .
H42 H23B 3.1558 no . 2_566
H42 H25 2.5632 no . 2_566
H42 H26 3.4221 no . 2_566
H42 H31 3.4005 no . 2_567
H42 H32 2.5259 no . 2_567
H43 C14 3.2430 no . 2_566
H43 C15 2.8979 no . 2_566
H43 C16 3.5378 no . 2_566
H43 C20 3.4183 no . 2_566
H43 C21 2.9710 no . 2_566
H43 H15 3.1866 no . 2_566
H43 H23B 3.4669 no . 2_566
H44 C15 3.0111 no . 2_566
H44 H3 3.5284 no . 1_455
H44 H4 3.2461 no . 1_455
H44 H15 2.4931 no . 2_566
H44 H16 3.5548 no . 2_566
H44 H40B 3.1752 no . 1_455
H44 H51B 2.6287 no . 1_455
H45 N8 2.6469 no . 1_455
H45 C4 3.5159 no . 1_455
H45 C51 3.5836 no . 1_455
H45 C52 3.4269 no . 1_455
H45 C56 3.3645 no . 1_455
H45 H3 3.2901 no . 1_455
H45 H4 2.7299 no . 1_455
H45 H28 2.7546 no . 2_556
H45 H51B 2.8658 no . 1_455
H45 H53 3.3664 no . 2_557
H45 H54 3.2871 no . 2_557
H45 H56 3.3882 no . 1_455
H47 C5 3.4493 no . .
H47 H5 2.6089 no . .
H47 H6 3.4587 no . .
H50A C53 3.5396 no . 2_557
H50A H50A 3.3975 no . 2_557
H50A H53 2.9793 no . 2_557
H50B H5 3.1065 no . .
H50C C33 3.2890 no . 2_557
H50C C34 3.1994 no . 2_557
H50C C35 3.0932 no . 2_557
H50C C36 3.0623 no . 2_557
H50C C37 3.1650 no . 2_557
H50C C38 3.2785 no . 2_557
H50C H36 3.5164 no . 2_557
H50C H53 3.1451 no . 2_557
H51A C54 3.0479 no . 2_657
H51A C55 3.0822 no . 2_657
H51A H39A 3.3761 no . 1_655
H51A H54 3.0818 no . 2_657
H51A H55 3.1378 no . 2_657
H51B C44 2.9973 no . 1_655
H51B C45 3.1076 no . 1_655
H51B C54 3.4876 no . 2_657
H51B H39A 3.4266 no . 1_655
H51B H44 2.6287 no . 1_655
H51B H45 2.8658 no . 1_655
H51B H54 3.1291 no . 2_657
H53 O4 2.5627 no . 2_557
H53 C45 3.5429 no . 2_557
H53 C46 3.2080 no . 2_557
H53 C50 3.0970 no . 2_557
H53 H45 3.3664 no . 2_557
H53 H50A 2.9793 no . 2_557
H53 H50C 3.1451 no . 2_557
H54 O4 3.3189 no . 2_557
H54 C39 3.3240 no . 2_557
H54 C44 3.4656 no . 2_557
H54 C45 3.0035 no . 2_557
H54 C46 2.9207 no . 2_557
H54 C47 3.3334 no . 2_557
H54 C51 3.4670 no . 2_657
H54 H39A 3.4797 no . 2_557
H54 H39B 2.5292 no . 2_557
H54 H45 3.2871 no . 2_557
H54 H51A 3.0818 no . 2_657
H54 H51B 3.1291 no . 2_657
H55 O3 2.5647 no . 2_557
H55 N6 3.2377 no . 2_657
H55 C31 3.2346 no . 2_657
H55 C35 3.2598 no . 2_557
H55 C39 3.0614 no . 2_557
H55 H31 2.8364 no . 2_657
H55 H34 3.5738 no . 2_557
H55 H39A 3.1570 no . 2_557
H55 H39B 2.8798 no . 2_557
H55 H51A 3.1378 no . 2_657
H56 N4 2.4524 no . 2_656
H56 C24 3.4865 no . 2_656
H56 C28 3.0561 no . 2_656
H56 H4 3.0962 no . .
H56 H5 3.5688 no . .
H56 H23A 3.1950 no . 2_656
H56 H28 2.9109 no . 2_656
H56 H45 3.3882 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 995633'
#######################################################################
#
#                 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_1isoBQPA-ZnClO4-111110

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

_chemical_formula_sum            'C28 H25 Cl2 N5 O8 Zn'
_chemical_formula_moiety         'C28 H25 Cl2 N5 O8 Zn'
_chemical_formula_weight         695.82
_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                   14.179(3)
_cell_length_b                   10.6647(13)
_cell_length_c                   19.497(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.022(8)
_cell_angle_gamma                90.0000
_cell_volume                     2903.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5124
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.55
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424.00
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.804

#==============================================================================
# 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            26122
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_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             6607
_reflns_number_gt                5304
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1800
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6607
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0638P)²+5.8035P] 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         1.110
_refine_diff_density_min         -0.960
_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 0.24632(3) 0.75622(4) 0.18217(2) 0.03577(16) Uani 1.0 4 d . . .
Cl1 Cl 0.13775(8) 0.85111(10) -0.12777(6) 0.0447(3) Uani 1.0 4 d . . .
Cl2 Cl 0.40563(7) 0.27241(10) 0.12889(6) 0.0438(3) Uani 1.0 4 d . . .
O1 O 0.1837(3) 0.7725(3) -0.07269(17) 0.0518(9) Uani 1.0 4 d . . .
O2 O 0.2084(3) 0.9081(4) -0.1616(2) 0.0677(11) Uani 1.0 4 d . . .
O3 O 0.0847(3) 0.9473(4) -0.0991(2) 0.0657(11) Uani 1.0 4 d . . .
O4 O 0.0755(4) 0.7769(5) -0.1768(3) 0.0965(18) Uani 1.0 4 d . . .
O5 O 0.3315(3) 0.2710(5) 0.17054(19) 0.0673(12) Uani 1.0 4 d . . .
O6 O 0.3676(3) 0.2220(4) 0.06154(18) 0.0614(10) Uani 1.0 4 d . . .
O7 O 0.4832(3) 0.1965(4) 0.1600(2) 0.0708(12) Uani 1.0 4 d . . .
O8 O 0.4375(3) 0.3949(4) 0.1206(3) 0.0901(15) Uani 1.0 4 d . . .
N1 N 0.1746(3) 0.9134(3) 0.12330(16) 0.0316(7) Uani 1.0 4 d . . .
N2 N 0.1154(3) 0.6794(3) 0.14467(17) 0.0354(7) Uani 1.0 4 d . . .
N3 N 0.2593(3) 0.8913(4) 0.25736(18) 0.0391(8) Uani 1.0 4 d . . .
N4 N 0.3317(3) 0.7829(4) 0.10613(19) 0.0393(8) Uani 1.0 4 d . . .
N5 N 0.3238(3) 0.6070(4) 0.22890(19) 0.0443(9) Uani 1.0 4 d . . .
C1 C 0.1019(3) 0.8613(4) 0.0685(2) 0.0339(8) Uani 1.0 4 d . . .
C2 C 0.0657(3) 0.7359(4) 0.0892(2) 0.0342(8) Uani 1.0 4 d . . .
C3 C 0.0839(4) 0.5665(4) 0.1659(3) 0.0403(9) Uani 1.0 4 d . . .
C4 C 0.0032(4) 0.5101(4) 0.1316(3) 0.0443(10) Uani 1.0 4 d . . .
C5 C -0.1305(4) 0.5087(5) 0.0300(3) 0.0481(11) Uani 1.0 4 d . . .
C6 C -0.1759(4) 0.5648(5) -0.0294(3) 0.0475(11) Uani 1.0 4 d . . .
C7 C -0.1431(4) 0.6800(5) -0.0519(3) 0.0457(10) Uani 1.0 4 d . . .
C8 C -0.0659(3) 0.7375(4) -0.0136(3) 0.0379(9) Uani 1.0 4 d . . .
C9 C -0.0173(3) 0.6816(4) 0.0485(2) 0.0360(9) Uani 1.0 4 d . . .
C10 C -0.0490(3) 0.5653(4) 0.0709(3) 0.0385(9) Uani 1.0 4 d . . .
C11 C 0.1336(3) 0.9876(4) 0.1747(2) 0.0368(9) Uani 1.0 4 d . . .
C12 C 0.2033(3) 0.9909(4) 0.2434(2) 0.0363(9) Uani 1.0 4 d . . .
C13 C 0.3237(3) 0.8867(5) 0.3189(3) 0.0448(10) Uani 1.0 4 d . . .
C14 C 0.3318(4) 0.9829(5) 0.3651(3) 0.0457(10) Uani 1.0 4 d . . .
C15 C 0.2775(4) 1.1909(5) 0.3997(3) 0.0432(10) Uani 1.0 4 d . . .
C16 C 0.2175(4) 1.2905(5) 0.3850(3) 0.0457(11) Uani 1.0 4 d . . .
C17 C 0.1501(4) 1.2943(5) 0.3229(3) 0.0435(10) Uani 1.0 4 d . . .
C18 C 0.1436(3) 1.1990(4) 0.2759(3) 0.0392(9) Uani 1.0 4 d . . .
C19 C 0.2057(3) 1.0943(4) 0.2896(2) 0.0358(9) Uani 1.0 4 d . . .
C20 C 0.2735(3) 1.0898(4) 0.3527(3) 0.0388(9) Uani 1.0 4 d . . .
C21 C 0.2492(3) 0.9826(4) 0.0948(3) 0.0388(9) Uani 1.0 4 d . . .
C22 C 0.3193(3) 0.8929(4) 0.0713(2) 0.0379(9) Uani 1.0 4 d . . .
C23 C 0.3680(3) 0.9228(5) 0.0178(3) 0.0462(10) Uani 1.0 4 d . . .
C24 C 0.4315(4) 0.8354(6) -0.0005(3) 0.0539(12) Uani 1.0 4 d . . .
C25 C 0.4447(4) 0.7242(5) 0.0347(3) 0.0498(12) Uani 1.0 4 d . . .
C26 C 0.3944(3) 0.6987(5) 0.0876(3) 0.0460(11) Uani 1.0 4 d . . .
C27 C 0.3651(4) 0.5315(5) 0.2613(3) 0.0459(10) Uani 1.0 4 d . . .
C28 C 0.4191(5) 0.4342(5) 0.3037(3) 0.0612(14) Uani 1.0 4 d . . .
H1A H 0.1294 0.8510 0.0255 0.0407 Uiso 1.0 4 calc R . .
H1B H 0.0475 0.9206 0.0583 0.0407 Uiso 1.0 4 calc R . .
H3 H 0.1196 0.5265 0.2056 0.0483 Uiso 1.0 4 calc R . .
H4 H -0.0180 0.4334 0.1486 0.0532 Uiso 1.0 4 calc R . .
H5 H -0.1536 0.4309 0.0442 0.0578 Uiso 1.0 4 calc R . .
H6 H -0.2305 0.5259 -0.0561 0.0570 Uiso 1.0 4 calc R . .
H7 H -0.1750 0.7174 -0.0938 0.0549 Uiso 1.0 4 calc R . .
H8 H -0.0444 0.8156 -0.0286 0.0455 Uiso 1.0 4 calc R . .
H11A H 0.0723 0.9497 0.1819 0.0441 Uiso 1.0 4 calc R . .
H11B H 0.1205 1.0741 0.1571 0.0441 Uiso 1.0 4 calc R . .
H13 H 0.3633 0.8149 0.3291 0.0538 Uiso 1.0 4 calc R . .
H14 H 0.3778 0.9778 0.4067 0.0548 Uiso 1.0 4 calc R . .
H15 H 0.3225 1.1895 0.4419 0.0518 Uiso 1.0 4 calc R . .
H16 H 0.2211 1.3582 0.4170 0.0549 Uiso 1.0 4 calc R . .
H17 H 0.1085 1.3645 0.3137 0.0522 Uiso 1.0 4 calc R . .
H18 H 0.0976 1.2025 0.2342 0.0471 Uiso 1.0 4 calc R . .
H21A H 0.2836 1.0393 0.1310 0.0465 Uiso 1.0 4 calc R . .
H21B H 0.2190 1.0346 0.0549 0.0465 Uiso 1.0 4 calc R . .
H23 H 0.3580 1.0010 -0.0058 0.0554 Uiso 1.0 4 calc R . .
H24 H 0.4657 0.8527 -0.0372 0.0647 Uiso 1.0 4 calc R . .
H25 H 0.4887 0.6643 0.0226 0.0598 Uiso 1.0 4 calc R . .
H26 H 0.4039 0.6209 0.1115 0.0551 Uiso 1.0 4 calc R . .
H28A H 0.3952 0.4259 0.3477 0.0734 Uiso 1.0 4 calc R . .
H28B H 0.4870 0.4570 0.3133 0.0734 Uiso 1.0 4 calc R . .
H28C H 0.4113 0.3543 0.2785 0.0734 Uiso 1.0 4 calc R . .



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

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N1 2.181(3) yes . .
Zn1 N2 2.045(4) yes . .
Zn1 N3 2.041(4) yes . .
Zn1 N4 2.090(4) yes . .
Zn1 N5 2.055(4) yes . .
Cl1 O1 1.428(4) yes . .
Cl1 O2 1.428(5) yes . .
Cl1 O3 1.441(5) yes . .
Cl1 O4 1.423(5) yes . .
Cl2 O5 1.435(5) yes . .
Cl2 O6 1.435(4) yes . .
Cl2 O7 1.414(4) yes . .
Cl2 O8 1.401(5) yes . .
N1 C1 1.460(5) yes . .
N1 C11 1.473(6) yes . .
N1 C21 1.475(6) yes . .
N2 C2 1.328(5) yes . .
N2 C3 1.372(6) yes . .
N3 C12 1.325(6) yes . .
N3 C13 1.376(5) yes . .
N4 C22 1.351(6) yes . .
N4 C26 1.356(6) yes . .
N5 C27 1.123(6) yes . .
C1 C2 1.513(6) yes . .
C2 C9 1.423(6) yes . .
C3 C4 1.361(6) yes . .
C4 C10 1.411(6) yes . .
C5 C6 1.361(7) yes . .
C5 C10 1.419(6) yes . .
C6 C7 1.410(7) yes . .
C7 C8 1.359(6) yes . .
C8 C9 1.416(6) yes . .
C9 C10 1.414(6) yes . .
C11 C12 1.520(6) yes . .
C12 C19 1.420(6) yes . .
C13 C14 1.357(7) yes . .
C14 C20 1.404(7) yes . .
C15 C16 1.360(7) yes . .
C15 C20 1.410(7) yes . .
C16 C17 1.406(6) yes . .
C17 C18 1.362(7) yes . .
C18 C19 1.418(6) yes . .
C19 C20 1.424(6) yes . .
C21 C22 1.508(7) yes . .
C22 C23 1.385(7) yes . .
C23 C24 1.385(8) yes . .
C24 C25 1.366(8) yes . .
C25 C26 1.380(8) yes . .
C27 C28 1.458(7) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 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 78.95(13) yes . . .
N1 Zn1 N3 79.09(13) yes . . .
N1 Zn1 N4 78.29(13) yes . . .
N1 Zn1 N5 173.35(15) yes . . .
N2 Zn1 N3 120.17(14) yes . . .
N2 Zn1 N4 113.76(14) yes . . .
N2 Zn1 N5 103.31(14) yes . . .
N3 Zn1 N4 114.98(15) yes . . .
N3 Zn1 N5 104.72(14) yes . . .
N4 Zn1 N5 95.11(15) yes . . .
O1 Cl1 O2 109.4(3) yes . . .
O1 Cl1 O3 109.1(3) yes . . .
O1 Cl1 O4 109.1(3) yes . . .
O2 Cl1 O3 109.4(3) yes . . .
O2 Cl1 O4 109.2(3) yes . . .
O3 Cl1 O4 110.6(3) yes . . .
O5 Cl2 O6 108.5(3) yes . . .
O5 Cl2 O7 110.0(3) yes . . .
O5 Cl2 O8 110.9(3) yes . . .
O6 Cl2 O7 108.6(3) yes . . .
O6 Cl2 O8 108.8(3) yes . . .
O7 Cl2 O8 109.9(3) yes . . .
Zn1 N1 C1 107.3(3) yes . . .
Zn1 N1 C11 104.9(3) yes . . .
Zn1 N1 C21 106.4(3) yes . . .
C1 N1 C11 113.0(3) yes . . .
C1 N1 C21 112.1(3) yes . . .
C11 N1 C21 112.4(3) yes . . .
Zn1 N2 C2 115.4(3) yes . . .
Zn1 N2 C3 124.5(3) yes . . .
C2 N2 C3 119.3(4) yes . . .
Zn1 N3 C12 116.2(3) yes . . .
Zn1 N3 C13 124.3(3) yes . . .
C12 N3 C13 119.4(4) yes . . .
Zn1 N4 C22 115.7(3) yes . . .
Zn1 N4 C26 125.9(3) yes . . .
C22 N4 C26 118.3(4) yes . . .
Zn1 N5 C27 172.3(4) yes . . .
N1 C1 C2 111.7(3) yes . . .
N2 C2 C1 117.5(4) yes . . .
N2 C2 C9 122.7(4) yes . . .
C1 C2 C9 119.8(4) yes . . .
N2 C3 C4 122.0(4) yes . . .
C3 C4 C10 120.0(4) yes . . .
C6 C5 C10 120.5(5) yes . . .
C5 C6 C7 121.0(4) yes . . .
C6 C7 C8 120.0(4) yes . . .
C7 C8 C9 120.3(4) yes . . .
C2 C9 C8 122.5(4) yes . . .
C2 C9 C10 117.4(4) yes . . .
C8 C9 C10 120.0(4) yes . . .
C4 C10 C5 123.4(4) yes . . .
C4 C10 C9 118.5(4) yes . . .
C5 C10 C9 118.1(4) yes . . .
N1 C11 C12 109.8(4) yes . . .
N3 C12 C11 115.9(4) yes . . .
N3 C12 C19 123.0(4) yes . . .
C11 C12 C19 121.1(4) yes . . .
N3 C13 C14 121.2(4) yes . . .
C13 C14 C20 121.4(4) yes . . .
C16 C15 C20 120.5(4) yes . . .
C15 C16 C17 120.7(5) yes . . .
C16 C17 C18 120.9(5) yes . . .
C17 C18 C19 119.6(4) yes . . .
C12 C19 C18 123.1(4) yes . . .
C12 C19 C20 117.4(4) yes . . .
C18 C19 C20 119.6(4) yes . . .
C14 C20 C15 123.6(4) yes . . .
C14 C20 C19 117.7(4) yes . . .
C15 C20 C19 118.7(4) yes . . .
N1 C21 C22 110.5(4) yes . . .
N4 C22 C21 115.7(4) yes . . .
N4 C22 C23 122.7(4) yes . . .
C21 C22 C23 121.6(4) yes . . .
C22 C23 C24 118.0(5) yes . . .
C23 C24 C25 119.6(5) yes . . .
C24 C25 C26 120.2(5) yes . . .
N4 C26 C25 121.2(5) yes . . .
N5 C27 C28 179.6(5) yes . . .
N1 C1 H1A 109.275 no . . .
N1 C1 H1B 109.273 no . . .
C2 C1 H1A 109.266 no . . .
C2 C1 H1B 109.269 no . . .
H1A C1 H1B 107.938 no . . .
N2 C3 H3 118.995 no . . .
C4 C3 H3 119.005 no . . .
C3 C4 H4 119.968 no . . .
C10 C4 H4 119.984 no . . .
C6 C5 H5 119.735 no . . .
C10 C5 H5 119.729 no . . .
C5 C6 H6 119.489 no . . .
C7 C6 H6 119.477 no . . .
C6 C7 H7 120.004 no . . .
C8 C7 H7 120.000 no . . .
C7 C8 H8 119.848 no . . .
C9 C8 H8 119.846 no . . .
N1 C11 H11A 109.710 no . . .
N1 C11 H11B 109.707 no . . .
C12 C11 H11A 109.709 no . . .
C12 C11 H11B 109.705 no . . .
H11A C11 H11B 108.185 no . . .
N3 C13 H13 119.399 no . . .
C14 C13 H13 119.403 no . . .
C13 C14 H14 119.302 no . . .
C20 C14 H14 119.310 no . . .
C16 C15 H15 119.748 no . . .
C20 C15 H15 119.762 no . . .
C15 C16 H16 119.648 no . . .
C17 C16 H16 119.631 no . . .
C16 C17 H17 119.535 no . . .
C18 C17 H17 119.525 no . . .
C17 C18 H18 120.211 no . . .
C19 C18 H18 120.215 no . . .
N1 C21 H21A 109.542 no . . .
N1 C21 H21B 109.545 no . . .
C22 C21 H21A 109.530 no . . .
C22 C21 H21B 109.542 no . . .
H21A C21 H21B 108.095 no . . .
C22 C23 H23 120.981 no . . .
C24 C23 H23 120.977 no . . .
C23 C24 H24 120.196 no . . .
C25 C24 H24 120.202 no . . .
C24 C25 H25 119.926 no . . .
C26 C25 H25 119.914 no . . .
N4 C26 H26 119.417 no . . .
C25 C26 H26 119.422 no . . .
C27 C28 H28A 109.472 no . . .
C27 C28 H28B 109.469 no . . .
C27 C28 H28C 109.474 no . . .
H28A C28 H28B 109.470 no . . .
H28A C28 H28C 109.466 no . . .
H28B C28 H28C 109.477 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 21.0(3) no . . . .
N1 Zn1 N2 C3 -169.4(3) no . . . .
N2 Zn1 N1 C1 -26.44(19) no . . . .
N2 Zn1 N1 C11 94.03(18) no . . . .
N2 Zn1 N1 C21 -146.6(2) no . . . .
N1 Zn1 N3 C12 15.6(3) no . . . .
N1 Zn1 N3 C13 -161.9(3) no . . . .
N3 Zn1 N1 C1 -150.4(2) no . . . .
N3 Zn1 N1 C11 -29.96(17) no . . . .
N3 Zn1 N1 C21 89.37(18) no . . . .
N1 Zn1 N4 C22 15.2(2) no . . . .
N1 Zn1 N4 C26 -162.2(3) no . . . .
N4 Zn1 N1 C1 90.9(2) no . . . .
N4 Zn1 N1 C11 -148.60(19) no . . . .
N4 Zn1 N1 C21 -29.26(17) no . . . .
N2 Zn1 N3 C12 -54.7(3) no . . . .
N2 Zn1 N3 C13 127.8(3) no . . . .
N3 Zn1 N2 C2 91.3(3) no . . . .
N3 Zn1 N2 C3 -99.1(3) no . . . .
N2 Zn1 N4 C22 87.4(3) no . . . .
N2 Zn1 N4 C26 -90.0(3) no . . . .
N4 Zn1 N2 C2 -50.9(3) no . . . .
N4 Zn1 N2 C3 118.8(3) no . . . .
N5 Zn1 N2 C2 -152.6(3) no . . . .
N5 Zn1 N2 C3 17.0(3) no . . . .
N3 Zn1 N4 C22 -56.8(3) no . . . .
N3 Zn1 N4 C26 125.8(3) no . . . .
N4 Zn1 N3 C12 87.1(3) no . . . .
N4 Zn1 N3 C13 -90.5(3) no . . . .
N5 Zn1 N3 C12 -170.0(3) no . . . .
N5 Zn1 N3 C13 12.5(3) no . . . .
N5 Zn1 N4 C22 -165.6(3) no . . . .
N5 Zn1 N4 C26 17.0(3) no . . . .
Zn1 N1 C1 C2 28.2(4) no . . . .
Zn1 N1 C11 C12 39.1(3) no . . . .
Zn1 N1 C21 C22 38.9(3) no . . . .
C1 N1 C11 C12 155.8(3) no . . . .
C11 N1 C1 C2 -87.0(4) no . . . .
C1 N1 C21 C22 -78.2(4) no . . . .
C21 N1 C1 C2 144.7(3) no . . . .
C11 N1 C21 C22 153.2(3) no . . . .
C21 N1 C11 C12 -76.1(4) no . . . .
Zn1 N2 C2 C1 -10.9(5) no . . . .
Zn1 N2 C2 C9 167.4(3) no . . . .
Zn1 N2 C3 C4 -169.1(3) no . . . .
C2 N2 C3 C4 0.2(7) no . . . .
C3 N2 C2 C1 178.9(4) no . . . .
C3 N2 C2 C9 -2.8(6) no . . . .
Zn1 N3 C12 C11 3.0(5) no . . . .
Zn1 N3 C12 C19 -178.3(3) no . . . .
Zn1 N3 C13 C14 176.7(3) no . . . .
C12 N3 C13 C14 -0.8(7) no . . . .
C13 N3 C12 C11 -179.4(4) no . . . .
C13 N3 C12 C19 -0.6(6) no . . . .
Zn1 N4 C22 C21 2.8(4) no . . . .
Zn1 N4 C22 C23 -177.6(3) no . . . .
Zn1 N4 C26 C25 177.5(3) no . . . .
C22 N4 C26 C25 0.1(6) no . . . .
C26 N4 C22 C21 -179.6(3) no . . . .
C26 N4 C22 C23 -0.0(6) no . . . .
N1 C1 C2 N2 -13.3(5) no . . . .
N1 C1 C2 C9 168.4(3) no . . . .
N2 C2 C9 C8 -175.1(4) no . . . .
N2 C2 C9 C10 2.8(6) no . . . .
C1 C2 C9 C8 3.2(6) no . . . .
C1 C2 C9 C10 -178.9(4) no . . . .
N2 C3 C4 C10 2.4(7) no . . . .
C3 C4 C10 C5 176.2(4) no . . . .
C3 C4 C10 C9 -2.2(7) no . . . .
C6 C5 C10 C4 -177.8(4) no . . . .
C6 C5 C10 C9 0.6(7) no . . . .
C10 C5 C6 C7 0.2(8) no . . . .
C5 C6 C7 C8 -0.9(8) no . . . .
C6 C7 C8 C9 0.8(7) no . . . .
C7 C8 C9 C2 177.9(4) no . . . .
C7 C8 C9 C10 0.1(7) no . . . .
C2 C9 C10 C4 -0.3(6) no . . . .
C2 C9 C10 C5 -178.7(4) no . . . .
C8 C9 C10 C4 177.7(4) no . . . .
C8 C9 C10 C5 -0.8(6) no . . . .
N1 C11 C12 N3 -30.3(5) no . . . .
N1 C11 C12 C19 151.0(4) no . . . .
N3 C12 C19 C18 -177.7(4) no . . . .
N3 C12 C19 C20 1.5(6) no . . . .
C11 C12 C19 C18 1.0(7) no . . . .
C11 C12 C19 C20 -179.8(4) no . . . .
N3 C13 C14 C20 1.3(7) no . . . .
C13 C14 C20 C15 178.5(4) no . . . .
C13 C14 C20 C19 -0.3(7) no . . . .
C16 C15 C20 C14 -178.6(4) no . . . .
C16 C15 C20 C19 0.3(7) no . . . .
C20 C15 C16 C17 0.3(7) no . . . .
C15 C16 C17 C18 -0.3(8) no . . . .
C16 C17 C18 C19 -0.1(7) no . . . .
C17 C18 C19 C12 179.8(4) no . . . .
C17 C18 C19 C20 0.7(7) no . . . .
C12 C19 C20 C14 -1.0(6) no . . . .
C12 C19 C20 C15 -179.9(4) no . . . .
C18 C19 C20 C14 178.2(4) no . . . .
C18 C19 C20 C15 -0.7(6) no . . . .
N1 C21 C22 N4 -29.3(5) no . . . .
N1 C21 C22 C23 151.2(3) no . . . .
N4 C22 C23 C24 0.2(6) no . . . .
C21 C22 C23 C24 179.7(4) no . . . .
C22 C23 C24 C25 -0.5(7) no . . . .
C23 C24 C25 C26 0.6(7) no . . . .
C24 C25 C26 N4 -0.4(7) 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
N2 C10 2.796(5) no . .
N2 C11 3.341(6) no . .
N3 C20 2.801(6) no . .
N3 C21 3.294(6) no . .
N4 C1 3.321(5) no . .
N4 C24 2.768(7) no . .
N5 C3 3.436(6) no . .
N5 C13 3.461(6) no . .
N5 C26 3.243(7) no . .
C1 C8 2.939(6) no . .
C1 C22 3.092(6) no . .
C2 C4 2.743(6) no . .
C2 C11 3.218(6) no . .
C3 C9 2.768(6) no . .
C5 C8 2.791(7) no . .
C6 C9 2.778(6) no . .
C7 C10 2.810(6) no . .
C11 C18 2.982(6) no . .
C12 C14 2.729(6) no . .
C12 C21 3.078(7) no . .
C13 C19 2.774(6) no . .
C15 C18 2.801(6) no . .
C16 C19 2.785(7) no . .
C17 C20 2.794(6) no . .
C22 C25 2.711(7) no . .
C23 C26 2.743(7) no . .
O1 C1 3.306(6) no . .
O1 C5 3.236(6) no . 3_565
O1 C13 3.572(6) no . 4_564
O1 C22 3.369(5) no . .
O1 C23 3.301(6) no . .
O2 N5 2.910(6) no . 4_564
O2 C3 3.526(6) no . 4_564
O2 C13 3.594(6) no . 4_564
O2 C16 3.337(6) no . 4_574
O2 C17 3.281(6) no . 4_574
O2 C27 2.961(7) no . 4_564
O2 C28 3.593(8) no . 4_564
O3 C1 3.362(6) no . .
O3 C1 3.474(6) no . 3_575
O3 C11 3.263(6) no . 3_575
O3 C16 3.415(7) no . 4_574
O3 C17 3.354(6) no . 4_574
O4 N3 3.581(7) no . 4_564
O4 C3 3.513(7) no . 4_564
O4 C4 3.425(7) no . 3_565
O4 C18 3.370(7) no . 3_575
O5 C7 3.258(6) no . 3_565
O5 C21 3.521(6) no . 1_545
O5 C27 3.284(7) no . .
O5 C28 3.192(7) no . .
O6 C6 3.515(6) no . 3_565
O6 C7 3.324(6) no . 3_565
O6 C15 3.324(6) no . 4_564
O6 C21 3.184(6) no . 1_545
O6 C22 3.588(6) no . 1_545
O6 C23 3.303(7) no . 1_545
O6 C24 3.330(7) no . 3_665
O6 C25 3.559(7) no . 3_665
O7 N5 3.322(5) no . 2_645
O7 C13 3.375(6) no . 2_645
O7 C24 3.545(7) no . 3_665
O7 C27 2.988(6) no . 2_645
O7 C28 3.147(7) no . 2_645
O8 C13 3.387(6) no . 2_645
O8 C14 3.368(7) no . 2_645
O8 C26 3.340(7) no . .
O8 C27 3.417(8) no . .
N3 O4 3.581(7) no . 4_565
N5 O2 2.910(6) no . 4_565
N5 O7 3.322(5) no . 2_655
C1 O1 3.306(6) no . .
C1 O3 3.362(6) no . .
C1 O3 3.474(6) no . 3_575
C3 O2 3.526(6) no . 4_565
C3 O4 3.513(7) no . 4_565
C3 C6 3.457(7) no . 3_565
C4 O4 3.425(7) no . 3_565
C4 C6 3.507(8) no . 3_565
C4 C7 3.396(7) no . 3_565
C4 C18 3.599(7) no . 2_545
C5 O1 3.236(6) no . 3_565
C5 C9 3.459(7) no . 3_565
C5 C10 3.565(7) no . 3_565
C5 C15 3.316(7) no . 2_545
C5 C20 3.421(7) no . 2_545
C6 O6 3.515(6) no . 3_565
C6 C3 3.457(7) no . 3_565
C6 C4 3.507(8) no . 3_565
C6 C15 3.398(7) no . 2_545
C7 O5 3.258(6) no . 3_565
C7 O6 3.324(6) no . 3_565
C7 C4 3.396(7) no . 3_565
C9 C5 3.459(7) no . 3_565
C9 C16 3.517(7) no . 2_545
C9 C17 3.594(7) no . 2_545
C10 C5 3.565(7) no . 3_565
C10 C10 3.584(7) no . 3_565
C10 C16 3.596(7) no . 2_545
C11 O3 3.263(6) no . 3_575
C13 O1 3.572(6) no . 4_565
C13 O2 3.594(6) no . 4_565
C13 O7 3.375(6) no . 2_655
C13 O8 3.387(6) no . 2_655
C14 O8 3.368(7) no . 2_655
C15 O6 3.324(6) no . 4_565
C15 C5 3.316(7) no . 2_555
C15 C6 3.398(7) no . 2_555
C16 O2 3.337(6) no . 4_575
C16 O3 3.415(7) no . 4_575
C16 C9 3.517(7) no . 2_555
C16 C10 3.596(7) no . 2_555
C17 O2 3.281(6) no . 4_575
C17 O3 3.354(6) no . 4_575
C17 C9 3.594(7) no . 2_555
C18 O4 3.370(7) no . 3_575
C18 C4 3.599(7) no . 2_555
C20 C5 3.421(7) no . 2_555
C21 O5 3.521(6) no . 1_565
C21 O6 3.184(6) no . 1_565
C22 O1 3.369(5) no . .
C22 O6 3.588(6) no . 1_565
C23 O1 3.301(6) no . .
C23 O6 3.303(7) no . 1_565
C24 O6 3.330(7) no . 3_665
C24 O7 3.545(7) no . 3_665
C25 O6 3.559(7) no . 3_665
C26 O8 3.340(7) no . .
C27 O2 2.961(7) no . 4_565
C27 O5 3.284(7) no . .
C27 O7 2.988(6) no . 2_655
C27 O8 3.417(8) no . .
C28 O2 3.593(8) no . 4_565
C28 O5 3.192(7) no . .
C28 O7 3.147(7) no . 2_655
Zn1 H1A 3.3675 no . .
Zn1 H3 3.1183 no . .
Zn1 H11A 3.2160 no . .
Zn1 H13 3.1143 no . .
Zn1 H21A 3.2517 no . .
Zn1 H26 3.1700 no . .
N2 H1A 2.9914 no . .
N2 H1B 3.1332 no . .
N2 H4 3.2422 no . .
N2 H11A 3.0602 no . .
N3 H11A 2.8679 no . .
N3 H11B 3.1862 no . .
N3 H14 3.2315 no . .
N3 H21A 2.9959 no . .
N4 H1A 3.1084 no . .
N4 H21A 2.8796 no . .
N4 H21B 3.1940 no . .
N4 H23 3.2544 no . .
N4 H25 3.2349 no . .
N5 H3 2.9773 no . .
N5 H13 2.9445 no . .
N5 H26 2.7317 no . .
N5 H28A 3.0498 no . .
N5 H28B 3.0492 no . .
N5 H28C 3.0527 no . .
C1 H8 2.5993 no . .
C1 H11A 2.5055 no . .
C1 H11B 2.8365 no . .
C1 H21A 3.2611 no . .
C1 H21B 2.5282 no . .
C2 H3 3.1810 no . .
C2 H8 2.6808 no . .
C2 H11A 2.9013 no . .
C4 H5 2.6911 no . .
C5 H4 2.6928 no . .
C5 H7 3.2634 no . .
C6 H8 3.2581 no . .
C7 H5 3.2689 no . .
C8 H1A 2.9965 no . .
C8 H1B 2.7530 no . .
C8 H6 3.2482 no . .
C9 H1A 2.8490 no . .
C9 H1B 2.7054 no . .
C9 H4 3.2895 no . .
C9 H5 3.2910 no . .
C9 H7 3.2674 no . .
C10 H3 3.2562 no . .
C10 H6 3.2717 no . .
C10 H8 3.3071 no . .
C11 H1A 3.2445 no . .
C11 H1B 2.4881 no . .
C11 H18 2.6572 no . .
C11 H21A 2.4875 no . .
C11 H21B 2.8557 no . .
C12 H13 3.1850 no . .
C12 H18 2.6970 no . .
C12 H21A 2.6894 no . .
C14 H15 2.6811 no . .
C15 H14 2.6723 no . .
C15 H17 3.2534 no . .
C16 H18 3.2678 no . .
C17 H15 3.2615 no . .
C18 H11A 3.2859 no . .
C18 H11B 2.6414 no . .
C18 H16 3.2577 no . .
C19 H11A 2.9970 no . .
C19 H11B 2.6627 no . .
C19 H14 3.2819 no . .
C19 H15 3.2990 no . .
C19 H17 3.2629 no . .
C19 H21A 3.5092 no . .
C20 H13 3.2603 no . .
C20 H16 3.2623 no . .
C20 H18 3.3164 no . .
C21 H1A 2.4257 no . .
C21 H1B 2.9008 no . .
C21 H11A 3.2830 no . .
C21 H11B 2.5554 no . .
C21 H23 2.7055 no . .
C22 H1A 2.7229 no . .
C22 H24 3.2401 no . .
C22 H26 3.1841 no . .
C23 H1A 3.4973 no . .
C23 H21A 2.9605 no . .
C23 H21B 2.6347 no . .
C23 H25 3.2375 no . .
C24 H26 3.2323 no . .
C25 H23 3.2410 no . .
C26 H24 3.2391 no . .
C27 H3 3.4618 no . .
C27 H13 3.3007 no . .
C27 H26 3.2101 no . .
H1A H8 2.5344 no . .
H1A H11A 3.4525 no . .
H1A H11B 3.5175 no . .
H1A H21A 3.3878 no . .
H1A H21B 2.3493 no . .
H1B H8 2.2479 no . .
H1B H11A 2.3952 no . .
H1B H11B 2.6021 no . .
H1B H21B 2.7288 no . .
H3 H4 2.2963 no . .
H4 H5 2.5455 no . .
H5 H6 2.3003 no . .
H6 H7 2.3526 no . .
H7 H8 2.3064 no . .
H11A H18 2.8818 no . .
H11A H21A 3.4512 no . .
H11B H18 2.0986 no . .
H11B H21A 2.4820 no . .
H11B H21B 2.6588 no . .
H13 H14 2.2879 no . .
H14 H15 2.5250 no . .
H15 H16 2.3015 no . .
H16 H17 2.3441 no . .
H17 H18 2.3083 no . .
H21A H23 3.0605 no . .
H21B H23 2.4957 no . .
H23 H24 2.3521 no . .
H24 H25 2.3174 no . .
H25 H26 2.3203 no . .
Cl1 H1A 3.0112 no . .
Cl1 H3 3.4685 no . 4_564
Cl1 H4 3.4667 no . 3_565
Cl1 H5 3.4095 no . 3_565
Cl1 H8 3.5061 no . .
Cl1 H16 3.3780 no . 4_574
Cl1 H17 3.2422 no . 4_574
Cl2 H6 3.4039 no . 3_565
Cl2 H7 3.2246 no . 3_565
Cl2 H13 3.2676 no . 2_645
Cl2 H21A 3.0332 no . 1_545
Cl2 H24 3.0723 no . 3_665
Cl2 H28C 3.0329 no . .
O1 H1A 2.3398 no . .
O1 H4 3.3654 no . 3_565
O1 H5 2.2976 no . 3_565
O1 H8 3.5192 no . .
O1 H13 3.5654 no . 4_564
O1 H23 3.5531 no . .
O2 H3 2.7634 no . 4_564
O2 H13 3.2628 no . 4_564
O2 H16 2.9159 no . 4_574
O2 H17 2.8086 no . 4_574
O2 H23 3.5316 no . .
O2 H28A 3.1642 no . 4_564
O3 H1A 2.6120 no . .
O3 H1B 3.2150 no . .
O3 H1B 2.5789 no . 3_575
O3 H8 2.8445 no . .
O3 H11A 2.7416 no . 3_575
O3 H11B 2.9408 no . 3_575
O3 H16 2.8161 no . 4_574
O3 H17 2.6896 no . 4_574
O3 H21B 3.3937 no . .
O4 H3 3.2461 no . 4_564
O4 H4 2.4814 no . 3_565
O4 H5 3.4393 no . 3_565
O4 H11A 3.5820 no . 3_575
O4 H11B 3.2813 no . 3_575
O4 H18 2.5241 no . 3_575
O5 H6 3.2583 no . 3_565
O5 H7 2.4550 no . 3_565
O5 H21A 2.6421 no . 1_545
O5 H21B 3.5688 no . 1_545
O5 H28C 2.3814 no . .
O6 H6 3.3089 no . 3_565
O6 H7 2.9780 no . 3_565
O6 H15 2.4937 no . 4_564
O6 H16 3.3086 no . 4_564
O6 H21A 2.7581 no . 1_545
O6 H21B 2.8912 no . 1_545
O6 H23 2.6900 no . 1_545
O6 H24 2.6155 no . 3_665
O6 H25 3.0791 no . 3_665
O7 H13 2.4942 no . 2_645
O7 H21A 3.2523 no . 1_545
O7 H24 2.6718 no . 3_665
O7 H28A 3.3789 no . 2_645
O7 H28B 2.6252 no . 2_645
O7 H28C 3.1668 no . .
O8 H6 3.1036 no . 3_565
O8 H13 2.9497 no . 2_645
O8 H14 2.8992 no . 2_645
O8 H24 3.5038 no . 3_665
O8 H25 3.5942 no . .
O8 H25 3.2115 no . 3_665
O8 H26 2.4573 no . .
O8 H28C 3.1936 no . .
N2 H6 3.3798 no . 3_565
N4 H28B 3.3344 no . 2_655
C1 H8 3.5942 no . 3_575
C2 H5 3.5512 no . 3_565
C3 H6 3.3791 no . 3_565
C3 H17 3.5666 no . 1_545
C5 H15 3.4570 no . 2_545
C6 H15 3.1987 no . 2_545
C7 H4 3.4255 no . 3_565
C7 H11B 3.3797 no . 3_575
C7 H16 3.5722 no . 2_545
C7 H21B 3.2256 no . 3_575
C8 H4 3.5709 no . 3_565
C8 H11B 3.4223 no . 3_575
C8 H16 3.3897 no . 2_545
C8 H21B 3.2647 no . 3_575
C9 H5 3.4784 no . 3_565
C11 H8 3.5868 no . 3_575
C14 H5 3.3730 no . 2_555
C15 H5 3.5558 no . 2_555
C15 H25 3.4080 no . 2_655
C15 H28A 3.2675 no . 1_565
C16 H23 3.4607 no . 4_575
C16 H28A 3.0982 no . 1_565
C17 H3 3.3474 no . 1_565
C17 H11A 3.5489 no . 2_555
C19 H4 3.5500 no . 2_555
C20 H5 3.3157 no . 2_555
C21 H7 3.3666 no . 3_575
C22 H28B 3.3043 no . 2_655
C23 H16 3.4964 no . 4_574
C23 H24 3.3366 no . 3_675
C23 H28B 3.5852 no . 2_655
C24 H23 3.4412 no . 3_675
C25 H14 3.3083 no . 4_564
C25 H15 3.2729 no . 2_645
C26 H6 3.3204 no . 3_565
H1A Cl1 3.0112 no . .
H1A O1 2.3398 no . .
H1A O3 2.6120 no . .
H1A H5 3.3419 no . 3_565
H1B O3 3.2150 no . .
H1B O3 2.5789 no . 3_575
H1B H1B 2.9627 no . 3_575
H1B H8 2.8709 no . 3_575
H3 Cl1 3.4685 no . 4_565
H3 O2 2.7634 no . 4_565
H3 O4 3.2461 no . 4_565
H3 C17 3.3474 no . 1_545
H3 H6 3.5891 no . 3_565
H3 H7 3.5683 no . 3_565
H3 H17 2.7505 no . 1_545
H3 H18 3.5228 no . 1_545
H4 Cl1 3.4667 no . 3_565
H4 O1 3.3654 no . 3_565
H4 O4 2.4814 no . 3_565
H4 C7 3.4255 no . 3_565
H4 C8 3.5709 no . 3_565
H4 C19 3.5500 no . 2_545
H4 H7 3.4975 no . 3_565
H4 H11A 3.5257 no . 2_545
H4 H17 3.4795 no . 1_545
H4 H18 3.2537 no . 1_545
H5 Cl1 3.4095 no . 3_565
H5 O1 2.2976 no . 3_565
H5 O4 3.4393 no . 3_565
H5 C2 3.5512 no . 3_565
H5 C9 3.4784 no . 3_565
H5 C14 3.3730 no . 2_545
H5 C15 3.5558 no . 2_545
H5 C20 3.3157 no . 2_545
H5 H1A 3.3419 no . 3_565
H5 H14 3.5124 no . 2_545
H6 Cl2 3.4039 no . 3_565
H6 O5 3.2583 no . 3_565
H6 O6 3.3089 no . 3_565
H6 O8 3.1036 no . 3_565
H6 N2 3.3798 no . 3_565
H6 C3 3.3791 no . 3_565
H6 C26 3.3204 no . 3_565
H6 H3 3.5891 no . 3_565
H6 H15 3.2727 no . 2_545
H6 H26 2.9564 no . 3_565
H7 Cl2 3.2246 no . 3_565
H7 O5 2.4550 no . 3_565
H7 O6 2.9780 no . 3_565
H7 C21 3.3666 no . 3_575
H7 H3 3.5683 no . 3_565
H7 H4 3.4975 no . 3_565
H7 H11B 2.7205 no . 3_575
H7 H18 3.2352 no . 3_575
H7 H21A 3.0401 no . 3_575
H7 H21B 2.8505 no . 3_575
H8 Cl1 3.5061 no . .
H8 O1 3.5192 no . .
H8 O3 2.8445 no . .
H8 C1 3.5942 no . 3_575
H8 C11 3.5868 no . 3_575
H8 H1B 2.8709 no . 3_575
H8 H11B 2.8084 no . 3_575
H8 H21B 2.9153 no . 3_575
H11A O3 2.7416 no . 3_575
H11A O4 3.5820 no . 3_575
H11A C17 3.5489 no . 2_545
H11A H4 3.5257 no . 2_555
H11A H17 2.7356 no . 2_545
H11B O3 2.9408 no . 3_575
H11B O4 3.2813 no . 3_575
H11B C7 3.3797 no . 3_575
H11B C8 3.4223 no . 3_575
H11B H7 2.7205 no . 3_575
H11B H8 2.8084 no . 3_575
H13 Cl2 3.2676 no . 2_655
H13 O1 3.5654 no . 4_565
H13 O2 3.2628 no . 4_565
H13 O7 2.4942 no . 2_655
H13 O8 2.9497 no . 2_655
H13 H24 3.2823 no . 4_565
H14 O8 2.8992 no . 2_655
H14 C25 3.3083 no . 4_565
H14 H5 3.5124 no . 2_555
H14 H25 2.9215 no . 2_655
H14 H25 2.9400 no . 4_565
H14 H26 3.5233 no . 2_655
H15 O6 2.4937 no . 4_565
H15 C5 3.4570 no . 2_555
H15 C6 3.1987 no . 2_555
H15 C25 3.2729 no . 2_655
H15 H6 3.2727 no . 2_555
H15 H23 3.4658 no . 4_575
H15 H25 2.6593 no . 2_655
H15 H28A 3.3838 no . 1_565
H16 Cl1 3.3780 no . 4_575
H16 O2 2.9159 no . 4_575
H16 O3 2.8161 no . 4_575
H16 O6 3.3086 no . 4_565
H16 C7 3.5722 no . 2_555
H16 C8 3.3897 no . 2_555
H16 C23 3.4964 no . 4_575
H16 H21B 2.9267 no . 4_575
H16 H23 2.6970 no . 4_575
H16 H28A 3.0983 no . 1_565
H17 Cl1 3.2422 no . 4_575
H17 O2 2.8086 no . 4_575
H17 O3 2.6896 no . 4_575
H17 C3 3.5666 no . 1_565
H17 H3 2.7505 no . 1_565
H17 H4 3.4795 no . 1_565
H17 H11A 2.7356 no . 2_555
H18 O4 2.5241 no . 3_575
H18 H3 3.5228 no . 1_565
H18 H4 3.2537 no . 1_565
H18 H7 3.2352 no . 3_575
H21A Cl2 3.0332 no . 1_565
H21A O5 2.6421 no . 1_565
H21A O6 2.7581 no . 1_565
H21A O7 3.2523 no . 1_565
H21A H7 3.0401 no . 3_575
H21A H28B 3.3611 no . 2_655
H21B O3 3.3937 no . .
H21B O5 3.5688 no . 1_565
H21B O6 2.8912 no . 1_565
H21B C7 3.2256 no . 3_575
H21B C8 3.2647 no . 3_575
H21B H7 2.8505 no . 3_575
H21B H8 2.9153 no . 3_575
H21B H16 2.9267 no . 4_574
H23 O1 3.5531 no . .
H23 O2 3.5316 no . .
H23 O6 2.6900 no . 1_565
H23 C16 3.4607 no . 4_574
H23 C24 3.4412 no . 3_675
H23 H15 3.4658 no . 4_574
H23 H16 2.6970 no . 4_574
H23 H24 2.9430 no . 3_675
H23 H28A 3.0941 no . 4_564
H24 Cl2 3.0723 no . 3_665
H24 O6 2.6155 no . 3_665
H24 O7 2.6718 no . 3_665
H24 O8 3.5038 no . 3_665
H24 C23 3.3366 no . 3_675
H24 H13 3.2823 no . 4_564
H24 H23 2.9430 no . 3_675
H24 H24 3.5269 no . 3_675
H24 H28A 3.2911 no . 4_564
H25 O6 3.0791 no . 3_665
H25 O8 3.5942 no . .
H25 O8 3.2115 no . 3_665
H25 C15 3.4080 no . 2_645
H25 H14 2.9215 no . 2_645
H25 H14 2.9400 no . 4_564
H25 H15 2.6593 no . 2_645
H26 O8 2.4573 no . .
H26 H6 2.9564 no . 3_565
H26 H14 3.5233 no . 2_645
H28A O2 3.1642 no . 4_565
H28A O7 3.3789 no . 2_655
H28A C15 3.2675 no . 1_545
H28A C16 3.0982 no . 1_545
H28A H15 3.3838 no . 1_545
H28A H16 3.0983 no . 1_545
H28A H23 3.0941 no . 4_565
H28A H24 3.2911 no . 4_565
H28B O7 2.6252 no . 2_655
H28B N4 3.3344 no . 2_645
H28B C22 3.3043 no . 2_645
H28B C23 3.5852 no . 2_645
H28B H21A 3.3611 no . 2_645
H28C Cl2 3.0329 no . .
H28C O5 2.3814 no . .
H28C O7 3.1668 no . .
H28C O8 3.1936 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 995634'
#######################################################################
#
#                 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_1isoBQPA-Cd(ClO4)2-130801

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

_chemical_formula_sum            'C27 H26 Cd Cl2 N4 O9'
_chemical_formula_moiety         'C27 H26 Cd Cl2 N4 O9'
_chemical_formula_weight         733.84
_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                   14.4620(6)
_cell_length_b                   11.0031(3)
_cell_length_c                   18.4736(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.5740(17)
_cell_angle_gamma                90.0000
_cell_volume                     2802.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5571
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_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    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480.00
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.813

#==============================================================================
# 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            27108
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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             6411
_reflns_number_gt                5522
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1531
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6411
_refine_ls_number_parameters     477
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0761P)²+4.9216P] 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         1.160
_refine_diff_density_min         -1.770
_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)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
Cd1 Cd 0.72368(2) 0.24880(2) 0.271879(17) 0.03625(12) Uani 1.0 4 d . . .
Cl1 Cl 0.45167(10) 0.21353(16) 0.15665(7) 0.0634(4) Uani 1.0 4 d . . .
Cl2 Cl 0.84935(6) 0.29923(8) 0.13429(5) 0.0330(2) Uani 1.0 4 d . . .
O1 O 0.6650(3) 0.4483(4) 0.2597(2) 0.0614(10) Uani 1.0 4 d . . .
O2 O 0.5511(6) 0.2688(7) 0.1780(5) 0.0524(16) Uiso 0.5000 4 d . . 1
O3 O 0.5340(6) 0.2094(8) 0.2116(4) 0.0567(16) Uiso 0.5000 4 d . . 2
O4 O 0.4906(7) 0.0892(9) 0.2002(6) 0.083(3) Uiso 0.5000 4 d . . 1
O5 O 0.4200(9) 0.0843(11) 0.1375(7) 0.107(4) Uiso 0.5000 4 d . . 2
O6 O 0.4352(6) 0.1747(8) 0.0814(5) 0.0620(18) Uiso 0.5000 4 d . . 1
O7 O 0.4258(12) 0.2700(15) 0.0871(10) 0.075(4) Uiso 0.3000 4 d . . 2
O8 O 0.4637(15) 0.354(2) 0.1322(12) 0.069(5) Uiso 0.2000 4 d . . 2
O9 O 0.3794(5) 0.2563(5) 0.1839(4) 0.0998(19) Uani 1.0 4 d . . .
O10 O 0.7702(2) 0.3417(3) 0.16125(16) 0.0405(7) Uani 1.0 4 d . . .
O11 O 0.8093(3) 0.2404(3) 0.06255(18) 0.0450(8) Uani 1.0 4 d . . .
O12 O 0.9074(3) 0.4008(3) 0.12585(19) 0.0494(8) Uani 1.0 4 d . . .
O13 O 0.9069(2) 0.2159(3) 0.18887(17) 0.0408(7) Uani 1.0 4 d . . .
N1 N 0.8089(3) 0.0896(3) 0.35678(17) 0.0324(7) Uani 1.0 4 d . . .
N2 N 0.7252(2) 0.0759(3) 0.20216(18) 0.0334(7) Uani 1.0 4 d . . .
N3 N 0.8748(3) 0.3194(3) 0.34346(18) 0.0360(7) Uani 1.0 4 d . . .
N4 N 0.6461(3) 0.2107(4) 0.3657(3) 0.0515(10) Uani 1.0 4 d . . .
C1 C 0.8559(3) 0.0149(4) 0.3125(2) 0.0303(7) Uani 1.0 4 d . . .
C2 C 0.7893(3) -0.0092(4) 0.23309(19) 0.0297(7) Uani 1.0 4 d . . .
C3 C 0.6673(3) 0.0619(4) 0.1288(3) 0.0379(9) Uani 1.0 4 d . . .
C4 C 0.6702(3) -0.0383(4) 0.0871(3) 0.0362(8) Uani 1.0 4 d . . .
C5 C 0.7424(4) -0.2407(4) 0.0783(3) 0.0371(9) Uani 1.0 4 d . . .
C6 C 0.8101(4) -0.3262(4) 0.1097(3) 0.0403(9) Uani 1.0 4 d . . .
C7 C 0.8755(3) -0.3090(4) 0.1834(3) 0.0370(8) Uani 1.0 4 d . . .
C8 C 0.8710(3) -0.2076(4) 0.2245(2) 0.0325(8) Uani 1.0 4 d . . .
C9 C 0.7997(3) -0.1171(4) 0.19401(19) 0.0290(7) Uani 1.0 4 d . . .
C10 C 0.7358(3) -0.1332(4) 0.1186(2) 0.0326(8) Uani 1.0 4 d . . .
C11 C 0.8806(3) 0.1430(4) 0.4233(2) 0.0341(8) Uani 1.0 4 d . . .
C12 C 0.9231(3) 0.2612(3) 0.4059(3) 0.0314(8) Uani 1.0 4 d . . .
C13 C 0.9116(4) 0.4269(4) 0.3258(3) 0.0389(9) Uani 1.0 4 d . . .
C14 C 0.9954(3) 0.4756(4) 0.3699(3) 0.0381(9) Uani 1.0 4 d . . .
C15 C 1.1330(3) 0.4679(4) 0.4887(3) 0.0400(9) Uani 1.0 4 d . . .
C16 C 1.1798(3) 0.4096(4) 0.5550(3) 0.0416(9) Uani 1.0 4 d . . .
C17 C 1.1423(3) 0.3003(4) 0.5749(3) 0.0411(9) Uani 1.0 4 d . . .
C18 C 1.0595(3) 0.2511(4) 0.5278(3) 0.0350(9) Uani 1.0 4 d . . .
C19 C 1.0098(3) 0.3076(4) 0.4580(2) 0.0322(8) Uani 1.0 4 d . . .
C20 C 1.0472(3) 0.4186(4) 0.4385(3) 0.0345(8) Uani 1.0 4 d . . .
C21 C 0.7347(3) 0.0212(4) 0.3792(3) 0.0403(9) Uani 1.0 4 d . . .
C22 C 0.6679(3) 0.1057(4) 0.4033(3) 0.0411(9) Uani 1.0 4 d . . .
C23 C 0.6297(4) 0.0758(5) 0.4616(3) 0.0504(11) Uani 1.0 4 d . . .
C24 C 0.5674(4) 0.1547(6) 0.4816(3) 0.0624(14) Uani 1.0 4 d . . .
C25 C 0.5453(5) 0.2602(7) 0.4424(5) 0.0687(17) Uani 1.0 4 d . . .
C26 C 0.5852(5) 0.2879(7) 0.3862(4) 0.0684(16) Uani 1.0 4 d . . .
C27 C 0.6356(7) 0.5278(7) 0.1999(5) 0.105(3) Uani 1.0 4 d . . .
H1 H 0.910(3) 0.061(4) 0.307(2) 0.018(9) Uiso 1.0 4 d . . .
H2 H 0.878(3) -0.061(5) 0.338(3) 0.039(12) Uiso 1.0 4 d . . .
H3 H 0.628(3) 0.127(4) 0.111(3) 0.032(11) Uiso 1.0 4 d . . .
H4 H 0.639(4) -0.041(5) 0.043(4) 0.060(16) Uiso 1.0 4 d . . .
H5 H 0.701(4) -0.242(4) 0.027(3) 0.038(13) Uiso 1.0 4 d . . .
H6 H 0.814(4) -0.401(5) 0.078(3) 0.058(15) Uiso 1.0 4 d . . .
H7 H 0.917(4) -0.371(5) 0.203(3) 0.040(12) Uiso 1.0 4 d . . .
H8 H 0.919(4) -0.193(5) 0.273(3) 0.044(12) Uiso 1.0 4 d . . .
H9 H 0.844(4) 0.155(5) 0.463(3) 0.046(13) Uiso 1.0 4 d . . .
H10 H 0.934(4) 0.080(5) 0.444(3) 0.040(12) Uiso 1.0 4 d . . .
H11 H 0.870(3) 0.462(4) 0.275(3) 0.035(11) Uiso 1.0 4 d . . .
H12 H 1.016(3) 0.539(5) 0.353(3) 0.035(11) Uiso 1.0 4 d . . .
H13 H 1.159(4) 0.544(5) 0.477(3) 0.042(12) Uiso 1.0 4 d . . .
H14 H 1.237(4) 0.441(5) 0.588(3) 0.035(11) Uiso 1.0 4 d . . .
H15 H 1.174(4) 0.262(4) 0.616(4) 0.040(14) Uiso 1.0 4 d . . .
H16 H 1.035(4) 0.178(5) 0.545(3) 0.039(12) Uiso 1.0 4 d . . .
H17 H 0.702(4) -0.030(5) 0.342(3) 0.047(13) Uiso 1.0 4 d . . .
H18 H 0.762(4) -0.038(5) 0.420(3) 0.037(12) Uiso 1.0 4 d . . .
H19 H 0.644(4) -0.002(5) 0.481(3) 0.045(13) Uiso 1.0 4 d . . .
H20 H 0.530(4) 0.138(6) 0.522(3) 0.067(17) Uiso 1.0 4 d . . .
H21 H 0.515(5) 0.324(7) 0.448(4) 0.08(2) Uiso 1.0 4 d . . .
H22 H 0.576(5) 0.351(6) 0.362(4) 0.07(2) Uiso 1.0 4 d . . .
H27A H 0.5803 0.4933 0.1607 0.1260 Uiso 1.0 4 calc R . .
H27B H 0.6891 0.5419 0.1787 0.1260 Uiso 1.0 4 calc R . .
H27C H 0.6165 0.6050 0.2177 0.1260 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
Cd1 O1 2.339(4) yes . .
Cd1 N1 2.425(3) yes . .
Cd1 N2 2.301(4) yes . .
Cd1 N3 2.320(3) yes . .
Cd1 N4 2.370(5) yes . .
Cl1 O2 1.500(8) yes . .
Cl1 O3 1.312(7) yes . .
Cl1 O4 1.600(10) yes . .
Cl1 O5 1.503(13) yes . .
Cl1 O6 1.404(8) yes . .
Cl1 O7 1.374(17) yes . .
Cl1 O8 1.63(3) yes . .
Cl1 O9 1.373(8) yes . .
Cl2 O10 1.457(4) yes . .
Cl2 O11 1.431(3) yes . .
Cl2 O12 1.435(4) yes . .
Cl2 O13 1.429(3) yes . .
O1 C27 1.372(9) yes . .
O2 O3 0.983(12) yes . .
O2 O8 1.59(2) yes . .
O3 O4 1.452(13) yes . .
O4 O5 1.293(14) yes . .
O5 O6 1.499(16) yes . .
O6 O7 1.066(19) yes . .
O7 O8 1.25(3) yes . .
N1 C1 1.465(6) yes . .
N1 C11 1.470(5) yes . .
N1 C21 1.470(6) yes . .
N2 C2 1.321(5) yes . .
N2 C3 1.370(5) yes . .
N3 C12 1.320(5) yes . .
N3 C13 1.377(6) yes . .
N4 C22 1.336(6) yes . .
N4 C26 1.357(9) yes . .
C1 C2 1.515(5) yes . .
C2 C9 1.421(6) yes . .
C3 C4 1.352(6) yes . .
C4 C10 1.413(6) yes . .
C5 C6 1.355(6) yes . .
C5 C10 1.416(6) yes . .
C6 C7 1.417(6) yes . .
C7 C8 1.361(6) yes . .
C8 C9 1.422(5) yes . .
C9 C10 1.431(5) yes . .
C11 C12 1.515(6) yes . .
C12 C19 1.425(5) yes . .
C13 C14 1.350(6) yes . .
C14 C20 1.409(6) yes . .
C15 C16 1.367(6) yes . .
C15 C20 1.415(6) yes . .
C16 C17 1.412(7) yes . .
C17 C18 1.363(6) yes . .
C18 C19 1.417(6) yes . .
C19 C20 1.425(6) yes . .
C21 C22 1.502(7) yes . .
C22 C23 1.390(8) yes . .
C23 C24 1.379(9) yes . .
C24 C25 1.354(10) yes . .
C25 C26 1.366(12) yes . .
C1 H1 0.96(4) no . .
C1 H2 0.96(5) no . .
C3 H3 0.92(5) no . .
C4 H4 0.80(5) no . .
C5 H5 0.96(5) no . .
C6 H6 1.02(6) no . .
C7 H7 0.90(5) no . .
C8 H8 0.97(5) no . .
C11 H9 1.03(6) no . .
C11 H10 1.02(5) no . .
C13 H11 1.02(4) no . .
C14 H12 0.86(5) no . .
C15 H13 0.96(5) no . .
C16 H14 0.94(4) no . .
C17 H15 0.87(5) no . .
C18 H16 0.97(5) no . .
C21 H17 0.90(5) no . .
C21 H18 0.98(5) no . .
C23 H19 0.92(5) no . .
C24 H20 1.06(7) no . .
C25 H21 0.85(7) no . .
C26 H22 0.82(7) no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cd1 N1 147.00(12) yes . . .
O1 Cd1 N2 141.83(11) yes . . .
O1 Cd1 N3 89.56(12) yes . . .
O1 Cd1 N4 89.91(15) yes . . .
N1 Cd1 N2 71.10(11) yes . . .
N1 Cd1 N3 70.48(11) yes . . .
N1 Cd1 N4 70.09(13) yes . . .
N2 Cd1 N3 115.44(12) yes . . .
N2 Cd1 N4 110.48(14) yes . . .
N3 Cd1 N4 102.40(13) yes . . .
O2 Cl1 O3 40.2(5) yes . . .
O2 Cl1 O4 92.9(5) yes . . .
O2 Cl1 O5 130.2(6) yes . . .
O2 Cl1 O6 104.3(5) yes . . .
O2 Cl1 O7 91.8(8) yes . . .
O2 Cl1 O8 61.0(8) yes . . .
O2 Cl1 O9 122.7(4) yes . . .
O3 Cl1 O4 58.8(5) yes . . .
O3 Cl1 O5 106.9(6) yes . . .
O3 Cl1 O6 126.8(5) yes . . .
O3 Cl1 O7 131.9(8) yes . . .
O3 Cl1 O8 95.7(8) yes . . .
O3 Cl1 O9 109.9(5) yes . . .
O4 Cl1 O5 49.1(6) yes . . .
O4 Cl1 O6 99.5(5) yes . . .
O4 Cl1 O7 144.2(8) yes . . .
O4 Cl1 O8 153.7(8) yes . . .
O4 Cl1 O9 107.4(5) yes . . .
O5 Cl1 O6 62.0(6) yes . . .
O5 Cl1 O7 103.3(8) yes . . .
O5 Cl1 O8 151.6(9) yes . . .
O5 Cl1 O9 101.5(6) yes . . .
O6 Cl1 O7 45.1(8) yes . . .
O6 Cl1 O8 90.8(9) yes . . .
O6 Cl1 O9 123.2(4) yes . . .
O7 Cl1 O8 48.3(10) yes . . .
O7 Cl1 O9 99.6(8) yes . . .
O8 Cl1 O9 86.3(9) yes . . .
O10 Cl2 O11 108.7(2) yes . . .
O10 Cl2 O12 109.49(19) yes . . .
O10 Cl2 O13 108.37(19) yes . . .
O11 Cl2 O12 109.8(2) yes . . .
O11 Cl2 O13 110.51(18) yes . . .
O12 Cl2 O13 109.92(18) yes . . .
Cd1 O1 C27 133.7(5) yes . . .
Cl1 O2 O3 59.5(6) yes . . .
Cl1 O2 O8 63.5(9) yes . . .
O3 O2 O8 114.5(12) yes . . .
Cl1 O3 O2 80.2(6) yes . . .
Cl1 O3 O4 70.5(5) yes . . .
O2 O3 O4 133.9(9) yes . . .
Cl1 O4 O3 50.6(5) yes . . .
Cl1 O4 O5 61.5(7) yes . . .
O3 O4 O5 111.0(9) yes . . .
Cl1 O5 O4 69.4(7) yes . . .
Cl1 O5 O6 55.8(6) yes . . .
O4 O5 O6 110.5(10) yes . . .
Cl1 O6 O5 62.2(6) yes . . .
Cl1 O6 O7 65.9(10) yes . . .
O5 O6 O7 122.3(14) yes . . .
Cl1 O7 O6 68.9(10) yes . . .
Cl1 O7 O8 76.6(13) yes . . .
O6 O7 O8 138.1(17) yes . . .
Cl1 O8 O2 55.5(8) yes . . .
Cl1 O8 O7 55.1(12) yes . . .
O2 O8 O7 92.4(15) yes . . .
Cd1 N1 C1 106.0(2) yes . . .
Cd1 N1 C11 110.2(2) yes . . .
Cd1 N1 C21 106.3(3) yes . . .
C1 N1 C11 111.2(3) yes . . .
C1 N1 C21 111.8(3) yes . . .
C11 N1 C21 111.1(4) yes . . .
Cd1 N2 C2 117.9(3) yes . . .
Cd1 N2 C3 122.7(3) yes . . .
C2 N2 C3 119.2(4) yes . . .
Cd1 N3 C12 119.7(3) yes . . .
Cd1 N3 C13 121.2(3) yes . . .
C12 N3 C13 118.9(4) yes . . .
Cd1 N4 C22 116.3(4) yes . . .
Cd1 N4 C26 125.7(5) yes . . .
C22 N4 C26 117.9(6) yes . . .
N1 C1 C2 111.9(3) yes . . .
N2 C2 C1 116.9(4) yes . . .
N2 C2 C9 122.8(3) yes . . .
C1 C2 C9 120.3(3) yes . . .
N2 C3 C4 122.7(4) yes . . .
C3 C4 C10 120.0(4) yes . . .
C6 C5 C10 120.7(4) yes . . .
C5 C6 C7 120.3(4) yes . . .
C6 C7 C8 121.0(4) yes . . .
C7 C8 C9 120.3(4) yes . . .
C2 C9 C8 124.0(3) yes . . .
C2 C9 C10 117.5(3) yes . . .
C8 C9 C10 118.5(4) yes . . .
C4 C10 C5 123.0(4) yes . . .
C4 C10 C9 117.7(4) yes . . .
C5 C10 C9 119.3(4) yes . . .
N1 C11 C12 113.2(3) yes . . .
N3 C12 C11 117.4(3) yes . . .
N3 C12 C19 122.8(4) yes . . .
C11 C12 C19 119.7(3) yes . . .
N3 C13 C14 122.6(4) yes . . .
C13 C14 C20 120.1(4) yes . . .
C16 C15 C20 120.4(4) yes . . .
C15 C16 C17 120.6(4) yes . . .
C16 C17 C18 120.3(4) yes . . .
C17 C18 C19 120.9(4) yes . . .
C12 C19 C18 123.9(4) yes . . .
C12 C19 C20 117.4(4) yes . . .
C18 C19 C20 118.6(4) yes . . .
C14 C20 C15 122.8(4) yes . . .
C14 C20 C19 118.0(4) yes . . .
C15 C20 C19 119.2(4) yes . . .
N1 C21 C22 110.9(4) yes . . .
N4 C22 C21 117.0(5) yes . . .
N4 C22 C23 121.4(5) yes . . .
C21 C22 C23 121.7(5) yes . . .
C22 C23 C24 120.2(5) yes . . .
C23 C24 C25 117.7(7) yes . . .
C24 C25 C26 120.8(7) yes . . .
N4 C26 C25 122.1(7) yes . . .
N1 C1 H1 107(3) no . . .
N1 C1 H2 111(3) no . . .
C2 C1 H1 107(2) no . . .
C2 C1 H2 110(3) no . . .
H1 C1 H2 110(4) no . . .
N2 C3 H3 113(3) no . . .
C4 C3 H3 124(3) no . . .
C3 C4 H4 120(4) no . . .
C10 C4 H4 119(4) no . . .
C6 C5 H5 125(3) no . . .
C10 C5 H5 114(3) no . . .
C5 C6 H6 118(3) no . . .
C7 C6 H6 122(3) no . . .
C6 C7 H7 117(3) no . . .
C8 C7 H7 122(3) no . . .
C7 C8 H8 121(3) no . . .
C9 C8 H8 119(3) no . . .
N1 C11 H9 105(3) no . . .
N1 C11 H10 108(3) no . . .
C12 C11 H9 112(3) no . . .
C12 C11 H10 111(3) no . . .
H9 C11 H10 108(4) no . . .
N3 C13 H11 112(3) no . . .
C14 C13 H11 125(3) no . . .
C13 C14 H12 117(3) no . . .
C20 C14 H12 123(3) no . . .
C16 C15 H13 119(3) no . . .
C20 C15 H13 120(3) no . . .
C15 C16 H14 121(3) no . . .
C17 C16 H14 119(3) no . . .
C16 C17 H15 120(4) no . . .
C18 C17 H15 120(4) no . . .
C17 C18 H16 117(3) no . . .
C19 C18 H16 122(3) no . . .
N1 C21 H17 112(4) no . . .
N1 C21 H18 113(3) no . . .
C22 C21 H17 112(4) no . . .
C22 C21 H18 110(3) no . . .
H17 C21 H18 100(4) no . . .
C22 C23 H19 115(4) no . . .
C24 C23 H19 125(4) no . . .
C23 C24 H20 126(4) no . . .
C25 C24 H20 116(3) no . . .
C24 C25 H21 134(5) no . . .
C26 C25 H21 105(5) no . . .
N4 C26 H22 114(6) no . . .
C25 C26 H22 124(6) no . . .
O1 C27 H27A 109.469 no . . .
O1 C27 H27B 109.475 no . . .
O1 C27 H27C 109.478 no . . .
H27A C27 H27B 109.470 no . . .
H27A C27 H27C 109.467 no . . .
H27B C27 H27C 109.469 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cd1 N1 C1 -151.1(2) no . . . .
O1 Cd1 N1 C11 -30.7(4) no . . . .
O1 Cd1 N1 C21 89.8(3) no . . . .
N1 Cd1 O1 C27 162.4(3) no . . . .
O1 Cd1 N2 C2 164.4(2) no . . . .
O1 Cd1 N2 C3 -11.1(4) no . . . .
N2 Cd1 O1 C27 -22.2(5) no . . . .
O1 Cd1 N3 C12 135.9(3) no . . . .
O1 Cd1 N3 C13 -38.4(3) no . . . .
N3 Cd1 O1 C27 111.1(4) no . . . .
O1 Cd1 N4 C22 -170.6(3) no . . . .
O1 Cd1 N4 C26 6.6(3) no . . . .
N4 Cd1 O1 C27 -146.5(4) no . . . .
N1 Cd1 N2 C2 -18.2(2) no . . . .
N1 Cd1 N2 C3 166.3(3) no . . . .
N2 Cd1 N1 C1 31.87(15) no . . . .
N2 Cd1 N1 C11 152.3(3) no . . . .
N2 Cd1 N1 C21 -87.26(17) no . . . .
N1 Cd1 N3 C12 -17.3(3) no . . . .
N1 Cd1 N3 C13 168.4(3) no . . . .
N3 Cd1 N1 C1 -95.21(18) no . . . .
N3 Cd1 N1 C11 25.22(19) no . . . .
N3 Cd1 N1 C21 145.7(2) no . . . .
N1 Cd1 N4 C22 -17.4(2) no . . . .
N1 Cd1 N4 C26 159.8(3) no . . . .
N4 Cd1 N1 C1 153.0(2) no . . . .
N4 Cd1 N1 C11 -86.5(2) no . . . .
N4 Cd1 N1 C21 33.89(17) no . . . .
N2 Cd1 N3 C12 -74.0(3) no . . . .
N2 Cd1 N3 C13 111.7(3) no . . . .
N3 Cd1 N2 C2 38.1(3) no . . . .
N3 Cd1 N2 C3 -137.3(3) no . . . .
N2 Cd1 N4 C22 42.4(3) no . . . .
N2 Cd1 N4 C26 -140.4(3) no . . . .
N4 Cd1 N2 C2 -77.4(3) no . . . .
N4 Cd1 N2 C3 107.1(3) no . . . .
N3 Cd1 N4 C22 -81.1(3) no . . . .
N3 Cd1 N4 C26 96.1(3) no . . . .
N4 Cd1 N3 C12 46.1(3) no . . . .
N4 Cd1 N3 C13 -128.2(3) no . . . .
O2 Cl1 O3 O2 -0.0(5) no . . . .
O2 Cl1 O3 O4 -143.8(8) no . . . .
O3 Cl1 O2 O3 -0.0(6) no . . . .
O3 Cl1 O2 O8 -146.2(8) no . . . .
O2 Cl1 O4 O3 22.5(4) no . . . .
O2 Cl1 O4 O5 -144.1(5) no . . . .
O4 Cl1 O2 O3 -30.4(6) no . . . .
O4 Cl1 O2 O8 -176.6(5) no . . . .
O2 Cl1 O5 O4 50.0(9) no . . . .
O2 Cl1 O5 O6 -85.2(6) no . . . .
O5 Cl1 O2 O3 -65.8(9) no . . . .
O5 Cl1 O2 O8 148.0(7) no . . . .
O2 Cl1 O6 O5 128.2(4) no . . . .
O2 Cl1 O6 O7 -78.1(5) no . . . .
O6 Cl1 O2 O3 -131.0(5) no . . . .
O6 Cl1 O2 O8 82.8(4) no . . . .
O2 Cl1 O7 O6 108.4(8) no . . . .
O2 Cl1 O7 O8 -47.3(8) no . . . .
O7 Cl1 O2 O3 -174.9(8) no . . . .
O7 Cl1 O2 O8 38.9(8) no . . . .
O2 Cl1 O8 O2 -0.0(4) no . . . .
O2 Cl1 O8 O7 122.8(12) no . . . .
O8 Cl1 O2 O3 146.2(11) no . . . .
O8 Cl1 O2 O8 0.0(10) no . . . .
O9 Cl1 O2 O3 82.5(5) no . . . .
O9 Cl1 O2 O8 -63.7(5) no . . . .
O3 Cl1 O4 O3 0.0(5) no . . . .
O3 Cl1 O4 O5 -166.6(8) no . . . .
O4 Cl1 O3 O2 143.8(8) no . . . .
O4 Cl1 O3 O4 0.0(5) no . . . .
O3 Cl1 O5 O4 12.0(8) no . . . .
O3 Cl1 O5 O6 -123.2(5) no . . . .
O5 Cl1 O3 O2 133.2(7) no . . . .
O5 Cl1 O3 O4 -10.6(7) no . . . .
O3 Cl1 O6 O5 90.7(6) no . . . .
O3 Cl1 O6 O7 -115.5(6) no . . . .
O6 Cl1 O3 O2 65.9(8) no . . . .
O6 Cl1 O3 O4 -77.9(6) no . . . .
O3 Cl1 O7 O6 104.0(9) no . . . .
O3 Cl1 O7 O8 -51.7(13) no . . . .
O7 Cl1 O3 O2 6.8(13) no . . . .
O7 Cl1 O3 O4 -137.0(10) no . . . .
O3 Cl1 O8 O2 21.2(7) no . . . .
O3 Cl1 O8 O7 144.0(8) no . . . .
O8 Cl1 O3 O2 -29.3(10) no . . . .
O8 Cl1 O3 O4 -173.1(9) no . . . .
O9 Cl1 O3 O2 -117.4(5) no . . . .
O9 Cl1 O3 O4 98.8(4) no . . . .
O4 Cl1 O5 O4 -0.0(6) no . . . .
O4 Cl1 O5 O6 -135.2(9) no . . . .
O5 Cl1 O4 O3 166.6(10) no . . . .
O5 Cl1 O4 O5 0.0(7) no . . . .
O4 Cl1 O6 O5 32.7(5) no . . . .
O4 Cl1 O6 O7 -173.6(5) no . . . .
O6 Cl1 O4 O3 127.5(4) no . . . .
O6 Cl1 O4 O5 -39.1(6) no . . . .
O4 Cl1 O7 O6 10.9(18) no . . . .
O4 Cl1 O7 O8 -144.9(9) no . . . .
O7 Cl1 O4 O3 119.6(13) no . . . .
O7 Cl1 O4 O5 -47.0(15) no . . . .
O4 Cl1 O8 O2 8(3) no . . . .
O4 Cl1 O8 O7 130.6(15) no . . . .
O8 Cl1 O4 O3 16(3) no . . . .
O8 Cl1 O4 O5 -151(2) no . . . .
O9 Cl1 O4 O3 -103.2(4) no . . . .
O9 Cl1 O4 O5 90.2(5) no . . . .
O5 Cl1 O6 O5 0.0(6) no . . . .
O5 Cl1 O6 O7 153.7(7) no . . . .
O6 Cl1 O5 O4 135.2(8) no . . . .
O6 Cl1 O5 O6 0.0(4) no . . . .
O5 Cl1 O7 O6 -23.7(11) no . . . .
O5 Cl1 O7 O8 -179.5(8) no . . . .
O7 Cl1 O5 O4 154.0(9) no . . . .
O7 Cl1 O5 O6 18.8(9) no . . . .
O5 Cl1 O8 O2 -121.7(17) no . . . .
O5 Cl1 O8 O7 1(3) no . . . .
O8 Cl1 O5 O4 153.1(18) no . . . .
O8 Cl1 O5 O6 18(2) no . . . .
O9 Cl1 O5 O4 -103.2(6) no . . . .
O9 Cl1 O5 O6 121.6(4) no . . . .
O6 Cl1 O7 O6 0.0(5) no . . . .
O6 Cl1 O7 O8 -155.8(15) no . . . .
O7 Cl1 O6 O5 -153.7(12) no . . . .
O7 Cl1 O6 O7 0.0(10) no . . . .
O6 Cl1 O8 O2 -105.9(6) no . . . .
O6 Cl1 O8 O7 16.9(8) no . . . .
O8 Cl1 O6 O5 -171.5(8) no . . . .
O8 Cl1 O6 O7 -17.8(9) no . . . .
O9 Cl1 O6 O5 -85.5(4) no . . . .
O9 Cl1 O6 O7 68.2(6) no . . . .
O7 Cl1 O8 O2 -122.8(15) no . . . .
O7 Cl1 O8 O7 -0.0(10) no . . . .
O8 Cl1 O7 O6 155.8(18) no . . . .
O8 Cl1 O7 O8 -0.0(11) no . . . .
O9 Cl1 O7 O6 -128.0(7) no . . . .
O9 Cl1 O7 O8 76.2(8) no . . . .
O9 Cl1 O8 O2 130.9(6) no . . . .
O9 Cl1 O8 O7 -106.3(8) no . . . .
Cl1 O2 O3 Cl1 -0.00(8) no . . . .
Cl1 O2 O3 O4 50.6(8) no . . . .
Cl1 O2 O8 Cl1 -0.00(7) no . . . .
Cl1 O2 O8 O7 -43.6(9) no . . . .
O3 O2 O8 Cl1 -31.8(10) no . . . .
O3 O2 O8 O7 -75.5(15) no . . . .
O8 O2 O3 Cl1 33.2(11) no . . . .
O8 O2 O3 O4 83.8(15) no . . . .
Cl1 O3 O4 Cl1 0.00(8) no . . . .
Cl1 O3 O4 O5 12.6(7) no . . . .
O2 O3 O4 Cl1 -53.9(11) no . . . .
O2 O3 O4 O5 -41.2(16) no . . . .
Cl1 O4 O5 Cl1 0.00(7) no . . . .
Cl1 O4 O5 O6 38.5(7) no . . . .
O3 O4 O5 Cl1 -11.1(9) no . . . .
O3 O4 O5 O6 27.4(14) no . . . .
Cl1 O5 O6 Cl1 0.00(7) no . . . .
Cl1 O5 O6 O7 -28.6(7) no . . . .
O4 O5 O6 Cl1 -44.8(9) no . . . .
O4 O5 O6 O7 -73.4(13) no . . . .
Cl1 O6 O7 Cl1 0.00(7) no . . . .
Cl1 O6 O7 O8 37(3) no . . . .
O5 O6 O7 Cl1 27.6(11) no . . . .
O5 O6 O7 O8 64(3) no . . . .
Cl1 O7 O8 Cl1 0.00(7) no . . . .
Cl1 O7 O8 O2 43.9(10) no . . . .
O6 O7 O8 Cl1 -35(3) no . . . .
O6 O7 O8 O2 9(4) no . . . .
Cd1 N1 C1 C2 -43.0(3) no . . . .
Cd1 N1 C11 C12 -31.6(4) no . . . .
Cd1 N1 C21 C22 -47.8(3) no . . . .
C1 N1 C11 C12 85.6(4) no . . . .
C11 N1 C1 C2 -162.8(3) no . . . .
C1 N1 C21 C22 -163.0(3) no . . . .
C21 N1 C1 C2 72.4(4) no . . . .
C11 N1 C21 C22 72.1(4) no . . . .
C21 N1 C11 C12 -149.1(3) no . . . .
Cd1 N2 C2 C1 0.4(5) no . . . .
Cd1 N2 C2 C9 -177.1(3) no . . . .
Cd1 N2 C3 C4 178.1(3) no . . . .
C2 N2 C3 C4 2.7(6) no . . . .
C3 N2 C2 C1 176.0(4) no . . . .
C3 N2 C2 C9 -1.5(6) no . . . .
Cd1 N3 C12 C11 5.8(5) no . . . .
Cd1 N3 C12 C19 -171.4(3) no . . . .
Cd1 N3 C13 C14 174.3(3) no . . . .
C12 N3 C13 C14 -0.1(7) no . . . .
C13 N3 C12 C11 -179.7(4) no . . . .
C13 N3 C12 C19 3.0(7) no . . . .
Cd1 N4 C22 C21 -3.1(5) no . . . .
Cd1 N4 C22 C23 177.4(3) no . . . .
Cd1 N4 C26 C25 -178.3(4) no . . . .
C22 N4 C26 C25 -1.1(8) no . . . .
C26 N4 C22 C21 179.5(4) no . . . .
C26 N4 C22 C23 0.0(6) no . . . .
N1 C1 C2 N2 31.0(5) no . . . .
N1 C1 C2 C9 -151.4(3) no . . . .
N2 C2 C9 C8 176.9(4) no . . . .
N2 C2 C9 C10 -1.3(6) no . . . .
C1 C2 C9 C8 -0.6(6) no . . . .
C1 C2 C9 C10 -178.7(3) no . . . .
N2 C3 C4 C10 -0.9(7) no . . . .
C3 C4 C10 C5 179.7(4) no . . . .
C3 C4 C10 C9 -2.0(6) no . . . .
C6 C5 C10 C4 176.4(4) no . . . .
C6 C5 C10 C9 -1.8(7) no . . . .
C10 C5 C6 C7 -0.1(7) no . . . .
C5 C6 C7 C8 0.8(7) no . . . .
C6 C7 C8 C9 0.5(7) no . . . .
C7 C8 C9 C2 179.4(4) no . . . .
C7 C8 C9 C10 -2.4(6) no . . . .
C2 C9 C10 C4 3.0(6) no . . . .
C2 C9 C10 C5 -178.7(4) no . . . .
C8 C9 C10 C4 -175.3(4) no . . . .
C8 C9 C10 C5 3.1(6) no . . . .
N1 C11 C12 N3 18.7(6) no . . . .
N1 C11 C12 C19 -163.9(4) no . . . .
N3 C12 C19 C18 175.6(4) no . . . .
N3 C12 C19 C20 -3.4(7) no . . . .
C11 C12 C19 C18 -1.6(7) no . . . .
C11 C12 C19 C20 179.4(4) no . . . .
N3 C13 C14 C20 -2.4(7) no . . . .
C13 C14 C20 C15 -177.1(4) no . . . .
C13 C14 C20 C19 1.8(7) no . . . .
C16 C15 C20 C14 179.2(4) no . . . .
C16 C15 C20 C19 0.2(7) no . . . .
C20 C15 C16 C17 -1.0(7) no . . . .
C15 C16 C17 C18 0.6(8) no . . . .
C16 C17 C18 C19 0.5(7) no . . . .
C17 C18 C19 C12 179.8(4) no . . . .
C17 C18 C19 C20 -1.2(7) no . . . .
C12 C19 C20 C14 0.9(6) no . . . .
C12 C19 C20 C15 179.9(4) no . . . .
C18 C19 C20 C14 -178.2(4) no . . . .
C18 C19 C20 C15 0.8(6) no . . . .
N1 C21 C22 N4 36.0(5) no . . . .
N1 C21 C22 C23 -144.5(4) no . . . .
N4 C22 C23 C24 0.4(6) no . . . .
C21 C22 C23 C24 -179.1(4) no . . . .
C22 C23 C24 C25 0.3(7) no . . . .
C23 C24 C25 C26 -1.4(8) no . . . .
C24 C25 C26 N4 1.8(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C13 3.411(6) no . .
O1 C26 3.398(9) no . .
N2 C10 2.801(5) no . .
N2 C21 3.288(6) no . .
N3 C1 3.396(5) no . .
N3 C20 2.801(5) no . .
N4 C11 3.319(6) no . .
N4 C24 2.779(8) no . .
C1 C8 2.983(6) no . .
C1 C12 3.203(5) no . .
C2 C4 2.746(5) no . .
C2 C21 3.052(7) no . .
C3 C9 2.758(5) no . .
C5 C8 2.801(5) no . .
C6 C9 2.807(6) no . .
C7 C10 2.792(6) no . .
C11 C18 2.969(6) no . .
C11 C22 3.014(6) no . .
C12 C14 2.743(6) no . .
C13 C19 2.758(6) no . .
C15 C18 2.794(6) no . .
C16 C19 2.802(5) no . .
C17 C20 2.801(6) no . .
C22 C25 2.707(9) no . .
C23 C26 2.694(9) no . .
Cd1 Cl2 3.5862(11) no . .
Cd1 O2 2.583(7) no . .
Cd1 O3 2.666(7) no . .
Cd1 O10 2.550(4) no . .
Cd1 O13 3.458(4) no . .
Cl2 Cd1 3.5862(11) no . .
Cl2 N2 3.492(4) no . .
O1 O2 2.719(8) no . .
O1 O3 3.205(9) no . .
O1 O4 3.004(12) no . 2_655
O1 O5 2.962(15) no . 2_655
O1 O8 3.312(19) no . .
O1 O10 2.943(6) no . .
O2 Cd1 2.583(7) no . .
O2 O1 2.719(8) no . .
O2 O10 3.372(9) no . .
O2 N2 3.219(8) no . .
O2 N4 3.383(9) no . .
O2 C3 3.124(9) no . .
O2 C27 3.080(11) no . .
O3 Cd1 2.666(7) no . .
O3 O1 3.205(9) no . .
O3 N2 3.182(9) no . .
O3 N4 2.819(8) no . .
O3 C3 3.237(10) no . .
O3 C26 3.202(11) no . .
O4 O1 3.004(12) no . 2_645
O4 N2 3.385(11) no . .
O4 N4 3.471(10) no . .
O4 C3 3.225(12) no . .
O4 C27 3.038(16) no . 2_645
O5 O1 2.962(15) no . 2_645
O5 C16 3.347(12) no . 4_454
O5 C26 3.289(15) no . 2_645
O5 C27 3.394(17) no . 2_645
O6 C3 3.435(9) no . .
O6 C4 3.376(9) no . 3_655
O6 C5 3.355(8) no . 3_655
O6 C24 3.565(11) no . 4_554
O6 C25 3.479(13) no . 4_554
O7 C5 3.296(15) no . 3_655
O7 C23 3.513(17) no . 2_655
O7 C24 3.33(2) no . 4_554
O8 O1 3.312(19) no . .
O8 C21 3.36(3) no . 2_655
O8 C22 3.32(3) no . 2_655
O8 C23 3.07(3) no . 2_655
O8 C24 3.54(3) no . 4_554
O8 C27 3.09(3) no . .
O9 C17 3.468(7) no . 4_454
O9 C21 3.379(7) no . 2_655
O9 C27 3.355(11) no . 2_645
O10 Cd1 2.550(4) no . .
O10 O1 2.943(6) no . .
O10 O2 3.372(9) no . .
O10 N2 3.137(5) no . .
O10 N3 3.256(4) no . .
O10 C3 3.393(5) no . .
O10 C13 3.248(5) no . .
O10 C27 3.054(10) no . .
O11 C3 3.329(6) no . .
O11 C11 3.306(6) no . 4_554
O11 C15 3.326(6) no . 2_745
O11 C22 3.474(5) no . 4_554
O11 C23 3.374(6) no . 4_554
O11 C24 3.555(7) no . 4_554
O12 C1 3.497(5) no . 2_755
O12 C6 3.292(6) no . 1_565
O12 C7 3.440(6) no . 1_565
O13 Cd1 3.458(4) no . .
O13 N2 3.120(5) no . .
O13 N3 3.236(5) no . .
O13 C1 3.416(6) no . .
O13 C2 3.246(5) no . .
O13 C7 3.326(5) no . 2_755
O13 C8 3.237(5) no . 2_755
O13 C13 3.419(6) no . .
O13 C14 3.330(6) no . 2_745
N2 Cl2 3.492(4) no . .
N2 O2 3.219(8) no . .
N2 O3 3.182(9) no . .
N2 O4 3.385(11) no . .
N2 O10 3.137(5) no . .
N2 O13 3.120(5) no . .
N3 O10 3.256(4) no . .
N3 O13 3.236(5) no . .
N4 O2 3.383(9) no . .
N4 O3 2.819(8) no . .
N4 O4 3.471(10) no . .
C1 O12 3.497(5) no . 2_745
C1 O13 3.416(6) no . .
C2 O13 3.246(5) no . .
C3 O2 3.124(9) no . .
C3 O3 3.237(10) no . .
C3 O4 3.225(12) no . .
C3 O6 3.435(9) no . .
C3 O10 3.393(5) no . .
C3 O11 3.329(6) no . .
C4 O6 3.376(9) no . 3_655
C4 C15 3.531(7) no . 2_745
C5 O6 3.355(8) no . 3_655
C5 O7 3.296(15) no . 3_655
C5 C15 3.376(7) no . 2_745
C5 C16 3.427(7) no . 2_745
C6 O12 3.292(6) no . 1_545
C6 C19 3.534(7) no . 2_745
C7 O12 3.440(6) no . 1_545
C7 O13 3.326(5) no . 2_745
C8 O13 3.237(5) no . 2_745
C8 C14 3.586(7) no . 2_745
C10 C15 3.322(7) no . 2_745
C11 O11 3.306(6) no . 4_555
C13 O10 3.248(5) no . .
C13 O13 3.419(6) no . .
C13 C16 3.405(7) no . 3_766
C14 O13 3.330(6) no . 2_755
C14 C8 3.586(7) no . 2_755
C14 C16 3.474(7) no . 3_766
C14 C17 3.509(7) no . 3_766
C15 O11 3.326(6) no . 2_755
C15 C4 3.531(7) no . 2_755
C15 C5 3.376(7) no . 2_755
C15 C10 3.322(7) no . 2_755
C15 C19 3.545(6) no . 3_766
C15 C20 3.504(7) no . 3_766
C16 O5 3.347(12) no . 4_655
C16 C5 3.427(7) no . 2_755
C16 C13 3.405(7) no . 3_766
C16 C14 3.474(7) no . 3_766
C17 O9 3.468(7) no . 4_655
C17 C14 3.509(7) no . 3_766
C19 C6 3.534(7) no . 2_755
C19 C15 3.545(6) no . 3_766
C20 C15 3.504(7) no . 3_766
C20 C20 3.480(7) no . 3_766
C21 O8 3.36(3) no . 2_645
C21 O9 3.379(7) no . 2_645
C22 O8 3.32(3) no . 2_645
C22 O11 3.474(5) no . 4_555
C23 O7 3.513(17) no . 2_645
C23 O8 3.07(3) no . 2_645
C23 O11 3.374(6) no . 4_555
C24 O6 3.565(11) no . 4_555
C24 O7 3.33(2) no . 4_555
C24 O8 3.54(3) no . 4_555
C24 O11 3.555(7) no . 4_555
C25 O6 3.479(13) no . 4_555
C26 O3 3.202(11) no . .
C26 O5 3.289(15) no . 2_655
C27 O2 3.080(11) no . .
C27 O4 3.038(16) no . 2_655
C27 O5 3.394(17) no . 2_655
C27 O8 3.09(3) no . .
C27 O9 3.355(11) no . 2_655
C27 O10 3.054(10) no . .
Cd1 H1 3.30(4) no . .
Cd1 H3 3.17(4) no . .
Cd1 H9 3.58(5) no . .
Cd1 H11 3.14(5) no . .
Cd1 H17 3.38(6) no . .
Cd1 H22 3.29(8) no . .
O1 H11 2.89(5) no . .
O1 H22 2.81(8) no . .
N2 H1 2.80(4) no . .
N2 H2 3.18(4) no . .
N2 H4 3.11(6) no . .
N2 H17 2.95(6) no . .
N3 H1 3.00(4) no . .
N3 H9 2.99(6) no . .
N3 H10 3.19(5) no . .
N3 H12 3.14(5) no . .
N4 H9 2.95(5) no . .
N4 H17 2.84(6) no . .
N4 H18 3.21(5) no . .
N4 H19 3.16(6) no . .
N4 H21 3.03(8) no . .
C1 H8 2.64(6) no . .
C1 H9 3.23(5) no . .
C1 H10 2.46(5) no . .
C1 H17 2.50(6) no . .
C1 H18 2.77(6) no . .
C2 H3 3.10(4) no . .
C2 H4 3.55(5) no . .
C2 H8 2.70(5) no . .
C2 H17 2.69(6) no . .
C2 H18 3.60(5) no . .
C4 H5 2.60(5) no . .
C5 H4 2.63(6) no . .
C5 H7 3.19(5) no . .
C6 H8 3.30(5) no . .
C7 H5 3.29(5) no . .
C8 H1 3.30(4) no . .
C8 H2 2.63(5) no . .
C8 H6 3.34(6) no . .
C9 H1 2.96(4) no . .
C9 H2 2.64(5) no . .
C9 H4 3.16(5) no . .
C9 H5 3.28(5) no . .
C9 H7 3.24(5) no . .
C9 H17 3.57(6) no . .
C10 H3 3.25(5) no . .
C10 H6 3.32(6) no . .
C10 H8 3.32(5) no . .
C11 H1 2.48(4) no . .
C11 H2 2.73(5) no . .
C11 H16 2.67(4) no . .
C11 H17 3.20(5) no . .
C11 H18 2.61(5) no . .
C12 H1 2.83(4) no . .
C12 H11 3.19(5) no . .
C12 H12 3.60(5) no . .
C12 H16 2.75(4) no . .
C14 H13 2.69(4) no . .
C15 H12 2.69(4) no . .
C15 H15 3.19(5) no . .
C16 H16 3.27(5) no . .
C17 H13 3.28(5) no . .
C18 H9 3.17(5) no . .
C18 H10 2.74(5) no . .
C18 H14 3.24(5) no . .
C19 H9 2.96(5) no . .
C19 H10 2.71(5) no . .
C19 H12 3.22(5) no . .
C19 H13 3.32(5) no . .
C19 H15 3.20(5) no . .
C20 H11 3.35(4) no . .
C20 H14 3.27(4) no . .
C20 H16 3.34(5) no . .
C21 H1 3.23(5) no . .
C21 H2 2.58(5) no . .
C21 H9 2.36(5) no . .
C21 H10 2.84(5) no . .
C21 H19 2.60(6) no . .
C22 H9 2.51(5) no . .
C22 H20 3.39(7) no . .
C22 H21 3.52(8) no . .
C22 H22 3.01(7) no . .
C23 H9 3.21(5) no . .
C23 H17 2.95(6) no . .
C23 H18 2.60(5) no . .
C23 H21 3.16(7) no . .
C23 H22 3.51(7) no . .
C24 H22 3.12(7) no . .
C25 H19 3.20(5) no . .
C26 H20 3.29(7) no . .
C27 H11 3.33(4) no . .
H1 H8 2.87(7) no . .
H1 H9 3.45(7) no . .
H1 H10 2.46(6) no . .
H1 H17 3.42(7) no . .
H1 H18 3.57(7) no . .
H2 H8 2.08(8) no . .
H2 H9 3.44(7) no . .
H2 H10 2.44(7) no . .
H2 H17 2.60(7) no . .
H2 H18 2.58(8) no . .
H3 H4 2.27(8) no . .
H4 H5 2.44(8) no . .
H5 H6 2.38(7) no . .
H6 H7 2.36(7) no . .
H7 H8 2.34(7) no . .
H9 H16 2.73(6) no . .
H9 H17 3.25(7) no . .
H9 H18 2.43(7) no . .
H9 H19 3.46(8) no . .
H10 H16 2.26(6) no . .
H10 H17 3.53(7) no . .
H10 H18 2.71(7) no . .
H11 H12 2.33(6) no . .
H11 H27B 2.8234 no . .
H12 H13 2.58(6) no . .
H13 H14 2.32(6) no . .
H14 H15 2.29(7) no . .
H15 H16 2.25(7) no . .
H17 H19 2.94(8) no . .
H18 H19 2.35(8) no . .
H19 H20 2.53(9) no . .
H20 H21 2.44(9) no . .
H21 H22 2.04(11) no . .
Cl1 H3 3.07(5) no . .
Cl1 H5 3.46(5) no . 3_655
Cl1 H14 3.43(5) no . 4_454
Cl1 H17 3.59(6) no . 2_655
Cl1 H20 3.45(7) no . 4_554
Cl1 H27A 3.5853 no . .
Cl1 H27C 3.0286 no . 2_645
Cl2 H6 3.45(6) no . 1_565
Cl2 H8 3.27(5) no . 2_755
Cl2 H9 3.19(5) no . 4_554
Cl2 H11 3.10(5) no . .
Cl2 H12 3.42(5) no . 2_745
Cl2 H13 3.46(5) no . 2_745
Cl2 H16 3.56(6) no . 4_554
O1 H14 2.99(5) no . 3_766
O2 H3 2.45(5) no . .
O2 H20 3.00(6) no . 4_554
O2 H22 3.44(7) no . .
O2 H27A 2.5423 no . .
O3 H3 2.76(5) no . .
O3 H22 3.09(7) no . .
O3 H27A 3.3867 no . .
O3 H27C 3.0791 no . 2_645
O4 H3 2.97(5) no . .
O4 H22 2.90(7) no . 2_645
O4 H27A 3.2189 no . 2_645
O4 H27C 2.4805 no . 2_645
O5 H3 3.22(5) no . .
O5 H4 3.22(6) no . 3_655
O5 H5 3.48(5) no . 3_655
O5 H14 2.54(5) no . 4_454
O5 H21 3.53(8) no . 2_645
O5 H22 2.56(7) no . 2_645
O5 H27C 2.8891 no . 2_645
O6 H3 2.72(5) no . .
O6 H4 2.66(6) no . 3_655
O6 H5 2.46(5) no . 3_655
O6 H14 3.17(5) no . 4_454
O6 H20 2.88(7) no . 4_554
O6 H21 3.03(8) no . 4_554
O7 H3 3.23(5) no . .
O7 H4 3.41(6) no . 3_655
O7 H5 2.36(5) no . 3_655
O7 H14 3.59(5) no . 4_454
O7 H17 3.38(6) no . 2_655
O7 H18 3.42(5) no . 2_655
O7 H19 2.85(6) no . 2_655
O7 H20 2.42(7) no . 4_554
O7 H21 3.37(8) no . 4_554
O7 H27A 3.3232 no . .
O8 H3 3.54(5) no . .
O8 H5 3.40(5) no . 3_655
O8 H17 2.88(6) no . 2_655
O8 H18 3.34(5) no . 2_655
O8 H19 2.71(5) no . 2_655
O8 H20 2.51(7) no . 4_554
O8 H27A 2.2239 no . .
O8 H27C 3.5954 no . .
O9 H14 3.14(5) no . 4_454
O9 H15 2.86(6) no . 4_454
O9 H17 2.61(5) no . 2_655
O9 H18 3.26(5) no . 2_655
O9 H27C 2.4526 no . 2_645
O10 H3 3.09(5) no . .
O10 H6 3.37(6) no . 1_565
O10 H11 2.53(4) no . .
O10 H27A 3.2108 no . .
O10 H27B 2.5611 no . .
O11 H3 3.26(5) no . .
O11 H9 2.35(6) no . 4_554
O11 H12 3.37(5) no . 2_745
O11 H13 2.37(5) no . 2_745
O11 H16 3.50(5) no . 4_554
O12 H1 3.10(4) no . 2_755
O12 H2 3.00(5) no . 2_755
O12 H6 2.58(6) no . 1_565
O12 H7 2.87(5) no . 1_565
O12 H8 2.83(5) no . 2_755
O12 H9 2.94(5) no . 4_554
O12 H10 3.56(5) no . 2_755
O12 H10 3.49(5) no . 4_554
O12 H11 3.04(5) no . .
O12 H16 2.84(6) no . 4_554
O13 H1 2.76(4) no . .
O13 H7 2.89(4) no . 2_755
O13 H8 2.60(5) no . 2_755
O13 H11 3.27(5) no . .
O13 H12 2.47(5) no . 2_745
O13 H13 3.48(5) no . 2_745
N3 H14 3.52(5) no . 3_766
C1 H15 3.40(5) no . 3_756
C1 H16 3.38(5) no . 3_756
C4 H13 3.18(6) no . 2_745
C4 H21 2.98(7) no . 2_645
C5 H19 3.43(5) no . 4_544
C5 H27B 3.2569 no . 1_545
C6 H19 3.40(5) no . 4_544
C6 H27B 2.8517 no . 1_545
C7 H1 3.37(4) no . 2_745
C7 H11 3.06(5) no . 1_545
C7 H12 3.59(4) no . 1_545
C7 H27B 3.1333 no . 1_545
C8 H15 3.26(7) no . 3_756
C9 H12 3.49(5) no . 2_745
C10 H13 3.29(6) no . 2_745
C10 H21 3.50(7) no . 2_645
C12 H13 3.50(5) no . 3_766
C13 H7 3.19(5) no . 1_565
C13 H14 3.36(6) no . 3_766
C14 H7 3.40(5) no . 1_565
C15 H4 3.52(6) no . 2_755
C15 H5 3.41(5) no . 2_755
C16 H5 3.11(6) no . 2_755
C17 H2 3.15(5) no . 3_756
C17 H5 3.39(6) no . 2_755
C17 H8 3.40(6) no . 3_756
C17 H12 3.47(5) no . 3_766
C17 H18 3.19(5) no . 3_756
C18 H2 3.16(5) no . 3_756
C18 H6 3.49(6) no . 2_755
C18 H12 3.59(5) no . 3_766
C18 H18 3.40(5) no . 3_756
C19 H13 3.44(6) no . 3_766
C21 H15 3.38(5) no . 3_756
C23 H6 3.46(5) no . 4_545
C23 H20 3.37(6) no . 3_656
C23 H27A 3.3172 no . 2_645
C24 H3 3.31(5) no . 4_555
C24 H20 3.51(6) no . 3_656
C24 H27A 3.3522 no . 2_645
C25 H3 3.23(4) no . 4_555
C25 H4 3.51(6) no . 2_655
C25 H27C 3.5998 no . 2_645
C26 H27C 3.5864 no . 2_645
H1 O12 3.10(4) no . 2_745
H1 O13 2.76(4) no . .
H1 C7 3.37(4) no . 2_755
H1 H7 2.68(7) no . 2_755
H1 H12 3.44(7) no . 2_745
H2 O12 3.00(5) no . 2_745
H2 C17 3.15(5) no . 3_756
H2 C18 3.16(5) no . 3_756
H2 H15 2.57(7) no . 3_756
H2 H16 2.50(6) no . 3_756
H3 Cl1 3.07(5) no . .
H3 O2 2.45(5) no . .
H3 O3 2.76(5) no . .
H3 O4 2.97(5) no . .
H3 O5 3.22(5) no . .
H3 O6 2.72(5) no . .
H3 O7 3.23(5) no . .
H3 O8 3.54(5) no . .
H3 O10 3.09(5) no . .
H3 O11 3.26(5) no . .
H3 C24 3.31(5) no . 4_554
H3 C25 3.23(4) no . 4_554
H3 H20 3.16(7) no . 4_554
H3 H21 3.01(7) no . 4_554
H4 O5 3.22(6) no . 3_655
H4 O6 2.66(6) no . 3_655
H4 O7 3.41(6) no . 3_655
H4 C15 3.52(6) no . 2_745
H4 C25 3.51(6) no . 2_645
H4 H13 3.20(8) no . 2_745
H4 H14 3.43(9) no . 2_745
H4 H21 2.72(10) no . 2_645
H4 H21 3.18(9) no . 4_554
H5 Cl1 3.46(5) no . 3_655
H5 O5 3.48(5) no . 3_655
H5 O6 2.46(5) no . 3_655
H5 O7 2.36(5) no . 3_655
H5 O8 3.40(5) no . 3_655
H5 C15 3.41(5) no . 2_745
H5 C16 3.11(6) no . 2_745
H5 C17 3.39(6) no . 2_745
H5 H14 3.25(8) no . 2_745
H5 H18 3.42(8) no . 4_544
H5 H19 2.99(7) no . 4_544
H5 H20 3.45(8) no . 2_645
H5 H21 3.38(9) no . 2_645
H6 Cl2 3.45(6) no . 1_545
H6 O10 3.37(6) no . 1_545
H6 O12 2.58(6) no . 1_545
H6 C18 3.49(6) no . 2_745
H6 C23 3.46(5) no . 4_544
H6 H18 2.88(7) no . 4_544
H6 H19 2.78(7) no . 4_544
H6 H27B 3.0188 no . 1_545
H7 O12 2.87(5) no . 1_545
H7 O13 2.89(4) no . 2_745
H7 C13 3.19(5) no . 1_545
H7 C14 3.40(5) no . 1_545
H7 H1 2.68(7) no . 2_745
H7 H11 2.49(7) no . 1_545
H7 H12 2.88(6) no . 1_545
H7 H27B 3.3235 no . 1_545
H8 Cl2 3.27(5) no . 2_745
H8 O12 2.83(5) no . 2_745
H8 O13 2.60(5) no . 2_745
H8 C17 3.40(6) no . 3_756
H8 H12 3.40(7) no . 1_545
H8 H15 2.87(9) no . 3_756
H8 H16 3.23(7) no . 3_756
H9 Cl2 3.19(5) no . 4_555
H9 O11 2.35(6) no . 4_555
H9 O12 2.94(5) no . 4_555
H9 H13 3.51(7) no . 3_766
H10 O12 3.56(5) no . 2_745
H10 O12 3.49(5) no . 4_555
H10 H10 2.94(6) no . 3_756
H10 H16 2.87(7) no . 3_756
H11 Cl2 3.10(5) no . .
H11 O10 2.53(4) no . .
H11 O12 3.04(5) no . .
H11 O13 3.27(5) no . .
H11 C7 3.06(5) no . 1_565
H11 H7 2.49(7) no . 1_565
H11 H14 3.50(8) no . 3_766
H12 Cl2 3.42(5) no . 2_755
H12 O11 3.37(5) no . 2_755
H12 O13 2.47(5) no . 2_755
H12 C7 3.59(4) no . 1_565
H12 C9 3.49(5) no . 2_755
H12 C17 3.47(5) no . 3_766
H12 C18 3.59(5) no . 3_766
H12 H1 3.44(7) no . 2_755
H12 H7 2.88(6) no . 1_565
H12 H8 3.40(7) no . 1_565
H13 Cl2 3.46(5) no . 2_755
H13 O11 2.37(5) no . 2_755
H13 O13 3.48(5) no . 2_755
H13 C4 3.18(6) no . 2_755
H13 C10 3.29(6) no . 2_755
H13 C12 3.50(5) no . 3_766
H13 C19 3.44(6) no . 3_766
H13 H4 3.20(8) no . 2_755
H13 H9 3.51(7) no . 3_766
H14 Cl1 3.43(5) no . 4_655
H14 O1 2.99(5) no . 3_766
H14 O5 2.54(5) no . 4_655
H14 O6 3.17(5) no . 4_655
H14 O7 3.59(5) no . 4_655
H14 O9 3.14(5) no . 4_655
H14 N3 3.52(5) no . 3_766
H14 C13 3.36(6) no . 3_766
H14 H4 3.43(9) no . 2_755
H14 H5 3.25(8) no . 2_755
H14 H11 3.50(8) no . 3_766
H14 H22 3.44(8) no . 3_766
H15 O9 2.86(6) no . 4_655
H15 C1 3.40(5) no . 3_756
H15 C8 3.26(7) no . 3_756
H15 C21 3.38(5) no . 3_756
H15 H2 2.57(7) no . 3_756
H15 H8 2.87(9) no . 3_756
H15 H17 3.09(7) no . 3_756
H15 H18 2.78(7) no . 3_756
H16 Cl2 3.56(6) no . 4_555
H16 O11 3.50(5) no . 4_555
H16 O12 2.84(6) no . 4_555
H16 C1 3.38(5) no . 3_756
H16 H2 2.50(6) no . 3_756
H16 H8 3.23(7) no . 3_756
H16 H10 2.87(7) no . 3_756
H16 H18 3.20(7) no . 3_756
H17 Cl1 3.59(6) no . 2_645
H17 O7 3.38(6) no . 2_645
H17 O8 2.88(6) no . 2_645
H17 O9 2.61(5) no . 2_645
H17 H15 3.09(7) no . 3_756
H18 O7 3.42(5) no . 2_645
H18 O8 3.34(5) no . 2_645
H18 O9 3.26(5) no . 2_645
H18 C17 3.19(5) no . 3_756
H18 C18 3.40(5) no . 3_756
H18 H5 3.42(8) no . 4_545
H18 H6 2.88(7) no . 4_545
H18 H15 2.78(7) no . 3_756
H18 H16 3.20(7) no . 3_756
H19 O7 2.85(6) no . 2_645
H19 O8 2.71(5) no . 2_645
H19 C5 3.43(5) no . 4_545
H19 C6 3.40(5) no . 4_545
H19 H5 2.99(7) no . 4_545
H19 H6 2.78(7) no . 4_545
H19 H20 2.92(8) no . 3_656
H19 H27A 3.4993 no . 2_645
H19 H27B 3.5423 no . 4_555
H20 Cl1 3.45(7) no . 4_555
H20 O2 3.00(6) no . 4_555
H20 O6 2.88(7) no . 4_555
H20 O7 2.42(7) no . 4_555
H20 O8 2.51(7) no . 4_555
H20 C23 3.37(6) no . 3_656
H20 C24 3.51(6) no . 3_656
H20 H3 3.16(7) no . 4_555
H20 H5 3.45(8) no . 2_655
H20 H19 2.92(8) no . 3_656
H20 H20 3.19(8) no . 3_656
H20 H27A 2.8430 no . 4_555
H21 O5 3.53(8) no . 2_655
H21 O6 3.03(8) no . 4_555
H21 O7 3.37(8) no . 4_555
H21 C4 2.98(7) no . 2_655
H21 C10 3.50(7) no . 2_655
H21 H3 3.01(7) no . 4_555
H21 H4 2.72(10) no . 2_655
H21 H4 3.18(9) no . 4_555
H21 H5 3.38(9) no . 2_655
H22 O2 3.44(7) no . .
H22 O3 3.09(7) no . .
H22 O4 2.90(7) no . 2_655
H22 O5 2.56(7) no . 2_655
H22 H14 3.44(8) no . 3_766
H27A Cl1 3.5853 no . .
H27A O2 2.5423 no . .
H27A O3 3.3867 no . .
H27A O4 3.2189 no . 2_655
H27A O7 3.3232 no . .
H27A O8 2.2239 no . .
H27A O10 3.2108 no . .
H27A C23 3.3172 no . 2_655
H27A C24 3.3522 no . 2_655
H27A H19 3.4993 no . 2_655
H27A H20 2.8430 no . 4_554
H27B O10 2.5611 no . .
H27B C5 3.2569 no . 1_565
H27B C6 2.8517 no . 1_565
H27B C7 3.1333 no . 1_565
H27B H6 3.0188 no . 1_565
H27B H7 3.3235 no . 1_565
H27B H19 3.5423 no . 4_554
H27C Cl1 3.0286 no . 2_655
H27C O3 3.0791 no . 2_655
H27C O4 2.4805 no . 2_655
H27C O5 2.8891 no . 2_655
H27C O8 3.5954 no . .
H27C O9 2.4526 no . 2_655
H27C C25 3.5998 no . 2_655
H27C C26 3.5864 no . 2_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 995635'
#######################################################################
#
#                 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_1isoTQA-CdClO4-111029

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

_chemical_formula_sum            'C31 H32 Cd Cl2 N4 O11'
_chemical_formula_moiety         'C31 H32 Cd Cl2 N4 O11'
_chemical_formula_weight         819.93
_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                   13.800(3)
_cell_length_b                   13.549(3)
_cell_length_c                   17.731(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.782(2)
_cell_angle_gamma                90.0000
_cell_volume                     3256.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8491
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664.00
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# 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            24942
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_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             7321
_reflns_number_gt                6402
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1337
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7321
_refine_ls_number_parameters     442
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0575P)²+6.7838P] 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         2.600
_refine_diff_density_min         -1.080
_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)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
Cd1 Cd 0.349994(18) 0.403525(19) 0.818364(15) 0.02283(10) Uani 1.0 4 d . . .
Cl1 Cl 0.11483(7) 0.66864(7) 0.74408(5) 0.0290(2) Uani 1.0 4 d . . .
Cl2 Cl 0.39836(7) 0.31082(7) 1.09842(6) 0.0335(3) Uani 1.0 4 d . . .
O2 O 0.4823(3) 0.4177(3) 0.9247(2) 0.0461(8) Uani 1.0 4 d . . .
O1 O 0.4891(3) 0.3789(3) 0.7570(2) 0.0481(8) Uani 1.0 4 d . . .
O3 O 0.3795(2) 0.5697(2) 0.78214(17) 0.0334(7) Uani 1.0 4 d . . .
O4 O 0.1495(3) 0.6710(3) 0.82568(16) 0.0436(8) Uani 1.0 4 d . . .
O5 O 0.1938(3) 0.6392(3) 0.70592(18) 0.0456(8) Uani 1.0 4 d . . .
O6 O 0.0813(3) 0.7646(3) 0.71723(18) 0.0394(7) Uani 1.0 4 d . . .
O7 O 0.0347(3) 0.5994(3) 0.7260(2) 0.0470(9) Uani 1.0 4 d . . .
O8 O 0.4168(3) 0.4063(3) 1.0690(2) 0.0508(9) Uani 1.0 4 d . . .
O9 O 0.3826(4) 0.2414(3) 1.0368(2) 0.0615(11) Uani 1.0 4 d . . .
O10 O 0.4829(3) 0.2820(3) 1.1548(2) 0.0508(9) Uani 1.0 4 d . . .
O11 O 0.3146(3) 0.3140(4) 1.1339(3) 0.0667(12) Uani 1.0 4 d . . .
N1 N 0.1980(2) 0.3181(2) 0.81940(16) 0.0201(6) Uani 1.0 4 d . . .
N2 N 0.2679(3) 0.4752(3) 0.90999(17) 0.0245(7) Uani 1.0 4 d . . .
N3 N 0.3797(3) 0.2330(3) 0.84666(18) 0.0270(7) Uani 1.0 4 d . . .
N4 N 0.2540(3) 0.4127(3) 0.69615(18) 0.0239(7) Uani 1.0 4 d . . .
C1 C 0.1733(3) 0.3238(3) 0.89669(19) 0.0228(7) Uani 1.0 4 d . . .
C2 C 0.2012(3) 0.4215(3) 0.9359(2) 0.0224(7) Uani 1.0 4 d . . .
C3 C 0.2969(3) 0.5632(3) 0.9446(3) 0.0280(8) Uani 1.0 4 d . . .
C4 C 0.2606(3) 0.5987(3) 1.0053(3) 0.0275(8) Uani 1.0 4 d . . .
C5 C 0.1520(3) 0.5738(4) 1.1005(3) 0.0339(9) Uani 1.0 4 d . . .
C6 C 0.0861(3) 0.5157(4) 1.1282(3) 0.0350(9) Uani 1.0 4 d . . .
C7 C 0.0554(3) 0.4242(4) 1.0933(3) 0.0328(9) Uani 1.0 4 d . . .
C8 C 0.0909(3) 0.3926(3) 1.0312(3) 0.0280(8) Uani 1.0 4 d . . .
C9 C 0.1596(3) 0.4510(3) 1.0004(2) 0.0244(7) Uani 1.0 4 d . . .
C10 C 0.1905(3) 0.5431(3) 1.0359(2) 0.0274(8) Uani 1.0 4 d . . .
C11 C 0.2061(3) 0.2148(3) 0.7965(2) 0.0237(7) Uani 1.0 4 d . . .
C12 C 0.3050(3) 0.1709(3) 0.8338(2) 0.0245(8) Uani 1.0 4 d . . .
C13 C 0.4714(3) 0.1979(3) 0.8783(3) 0.0320(9) Uani 1.0 4 d . . .
C14 C 0.4889(3) 0.1024(3) 0.8992(3) 0.0328(9) Uani 1.0 4 d . . .
C15 C 0.4227(4) -0.0667(4) 0.9081(3) 0.0366(10) Uani 1.0 4 d . . .
C16 C 0.3449(4) -0.1304(4) 0.8940(3) 0.0400(10) Uani 1.0 4 d . . .
C17 C 0.2517(4) -0.0967(3) 0.8574(3) 0.0382(10) Uani 1.0 4 d . . .
C18 C 0.2358(3) 0.0006(3) 0.8367(3) 0.0315(9) Uani 1.0 4 d . . .
C19 C 0.3148(3) 0.0686(3) 0.8520(2) 0.0251(8) Uani 1.0 4 d . . .
C20 C 0.4102(3) 0.0341(3) 0.8876(3) 0.0289(8) Uani 1.0 4 d . . .
C21 C 0.1238(3) 0.3710(3) 0.7625(2) 0.0234(7) Uani 1.0 4 d . . .
C22 C 0.1607(3) 0.3876(3) 0.6886(2) 0.0228(7) Uani 1.0 4 d . . .
C23 C 0.2907(3) 0.4373(3) 0.6319(3) 0.0290(8) Uani 1.0 4 d . . .
C24 C 0.2352(3) 0.4364(3) 0.5601(3) 0.0291(8) Uani 1.0 4 d . . .
C25 C 0.0738(4) 0.3987(3) 0.4759(3) 0.0311(9) Uani 1.0 4 d . . .
C26 C -0.0592(3) 0.3399(4) 0.5342(3) 0.0334(9) Uani 1.0 4 d . . .
C27 C -0.0210(4) 0.3660(3) 0.4690(3) 0.0338(9) Uani 1.0 4 d . . .
C28 C -0.0022(3) 0.3473(3) 0.6059(3) 0.0293(8) Uani 1.0 4 d . . .
C29 C 0.0966(3) 0.3800(3) 0.6156(2) 0.0226(7) Uani 1.0 4 d . . .
C30 C 0.1356(3) 0.4057(3) 0.5494(3) 0.0264(8) Uani 1.0 4 d . . .
C31 C 0.5861(4) 0.4063(5) 0.7874(3) 0.0492(13) Uani 1.0 4 d . . .
H1A H 0.2079 0.2701 0.9288 0.0274 Uiso 1.0 4 calc R . .
H1B H 0.1015 0.3133 0.8925 0.0274 Uiso 1.0 4 calc R . .
H3 H 0.3447 0.6014 0.9252 0.0336 Uiso 1.0 4 calc R . .
H4 H 0.2823 0.6607 1.0272 0.0330 Uiso 1.0 4 calc R . .
H5 H 0.1721 0.6350 1.1246 0.0406 Uiso 1.0 4 calc R . .
H6 H 0.0603 0.5370 1.1716 0.0420 Uiso 1.0 4 calc R . .
H7 H 0.0096 0.3846 1.1136 0.0394 Uiso 1.0 4 calc R . .
H8 H 0.0697 0.3311 1.0082 0.0336 Uiso 1.0 4 calc R . .
H11A H 0.1989 0.2110 0.7400 0.0285 Uiso 1.0 4 calc R . .
H11B H 0.1522 0.1759 0.8117 0.0285 Uiso 1.0 4 calc R . .
H13 H 0.5253 0.2427 0.8861 0.0384 Uiso 1.0 4 calc R . .
H14 H 0.5536 0.0815 0.9214 0.0394 Uiso 1.0 4 calc R . .
H15 H 0.4858 -0.0902 0.9320 0.0439 Uiso 1.0 4 calc R . .
H16 H 0.3538 -0.1976 0.9090 0.0480 Uiso 1.0 4 calc R . .
H17 H 0.1984 -0.1421 0.8466 0.0459 Uiso 1.0 4 calc R . .
H18 H 0.1721 0.0221 0.8123 0.0378 Uiso 1.0 4 calc R . .
H21A H 0.1087 0.4354 0.7841 0.0281 Uiso 1.0 4 calc R . .
H21B H 0.0621 0.3319 0.7519 0.0281 Uiso 1.0 4 calc R . .
H23 H 0.3581 0.4558 0.6380 0.0348 Uiso 1.0 4 calc R . .
H24 H 0.2631 0.4562 0.5173 0.0349 Uiso 1.0 4 calc R . .
H25 H 0.0986 0.4169 0.4314 0.0374 Uiso 1.0 4 calc R . .
H26 H -0.1252 0.3168 0.5286 0.0401 Uiso 1.0 4 calc R . .
H27 H -0.0615 0.3609 0.4195 0.0406 Uiso 1.0 4 calc R . .
H28 H -0.0292 0.3304 0.6496 0.0351 Uiso 1.0 4 calc R . .
H31A H 0.5978 0.4002 0.8435 0.0591 Uiso 1.0 4 calc R . .
H31B H 0.5969 0.4748 0.7734 0.0591 Uiso 1.0 4 calc R . .
H31C H 0.6318 0.3630 0.7668 0.0591 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
Cd1 O2 2.374(4) yes . .
Cd1 O1 2.400(4) yes . .
Cd1 O3 2.397(3) yes . .
Cd1 N1 2.399(3) yes . .
Cd1 N2 2.357(4) yes . .
Cd1 N3 2.384(4) yes . .
Cd1 N4 2.322(3) yes . .
Cl1 O4 1.437(3) yes . .
Cl1 O5 1.442(4) yes . .
Cl1 O6 1.431(4) yes . .
Cl1 O7 1.440(4) yes . .
Cl2 O8 1.435(4) yes . .
Cl2 O9 1.427(4) yes . .
Cl2 O10 1.441(4) yes . .
Cl2 O11 1.417(5) yes . .
O1 C31 1.396(6) yes . .
N1 C1 1.475(5) yes . .
N1 C11 1.467(5) yes . .
N1 C21 1.480(5) yes . .
N2 C2 1.321(5) yes . .
N2 C3 1.367(5) yes . .
N3 C12 1.317(5) yes . .
N3 C13 1.369(5) yes . .
N4 C22 1.314(5) yes . .
N4 C23 1.371(6) yes . .
C1 C2 1.511(5) yes . .
C2 C9 1.428(6) yes . .
C3 C4 1.358(6) yes . .
C4 C10 1.412(6) yes . .
C5 C6 1.362(7) yes . .
C5 C10 1.412(6) yes . .
C6 C7 1.414(7) yes . .
C7 C8 1.356(7) yes . .
C8 C9 1.421(6) yes . .
C9 C10 1.427(6) yes . .
C11 C12 1.522(5) yes . .
C12 C19 1.425(6) yes . .
C13 C14 1.355(6) yes . .
C14 C20 1.412(6) yes . .
C15 C16 1.363(7) yes . .
C15 C20 1.415(6) yes . .
C16 C17 1.405(7) yes . .
C17 C18 1.375(6) yes . .
C18 C19 1.413(6) yes . .
C19 C20 1.428(6) yes . .
C21 C22 1.510(6) yes . .
C22 C29 1.429(5) yes . .
C23 C24 1.358(6) yes . .
C24 C30 1.415(6) yes . .
C25 C27 1.365(7) yes . .
C25 C30 1.421(6) yes . .
C26 C27 1.404(6) yes . .
C26 C28 1.367(5) yes . .
C28 C29 1.413(6) yes . .
C29 C30 1.422(6) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 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
O2 Cd1 O1 79.03(13) yes . . .
O2 Cd1 O3 89.58(11) yes . . .
O2 Cd1 N1 125.21(12) yes . . .
O2 Cd1 N2 79.43(12) yes . . .
O2 Cd1 N3 80.50(11) yes . . .
O2 Cd1 N4 163.03(13) yes . . .
O1 Cd1 O3 79.55(12) yes . . .
O1 Cd1 N1 135.33(12) yes . . .
O1 Cd1 N2 153.90(12) yes . . .
O1 Cd1 N3 80.79(13) yes . . .
O1 Cd1 N4 87.12(12) yes . . .
O3 Cd1 N1 130.38(10) yes . . .
O3 Cd1 N2 85.73(11) yes . . .
O3 Cd1 N3 159.35(11) yes . . .
O3 Cd1 N4 78.20(10) yes . . .
N1 Cd1 N2 70.09(11) yes . . .
N1 Cd1 N3 69.33(11) yes . . .
N1 Cd1 N4 71.69(11) yes . . .
N2 Cd1 N3 109.89(11) yes . . .
N2 Cd1 N4 110.92(11) yes . . .
N3 Cd1 N4 107.10(11) yes . . .
O4 Cl1 O5 109.9(2) yes . . .
O4 Cl1 O6 109.93(19) yes . . .
O4 Cl1 O7 109.6(3) yes . . .
O5 Cl1 O6 108.7(2) yes . . .
O5 Cl1 O7 109.3(3) yes . . .
O6 Cl1 O7 109.33(19) yes . . .
O8 Cl2 O9 109.1(3) yes . . .
O8 Cl2 O10 108.7(2) yes . . .
O8 Cl2 O11 110.4(3) yes . . .
O9 Cl2 O10 109.9(3) yes . . .
O9 Cl2 O11 109.9(3) yes . . .
O10 Cl2 O11 108.8(3) yes . . .
Cd1 O1 C31 125.3(4) yes . . .
Cd1 N1 C1 109.6(2) yes . . .
Cd1 N1 C11 110.2(3) yes . . .
Cd1 N1 C21 104.8(2) yes . . .
C1 N1 C11 110.5(3) yes . . .
C1 N1 C21 110.9(3) yes . . .
C11 N1 C21 110.6(3) yes . . .
Cd1 N2 C2 118.0(3) yes . . .
Cd1 N2 C3 122.0(3) yes . . .
C2 N2 C3 119.3(4) yes . . .
Cd1 N3 C12 118.9(3) yes . . .
Cd1 N3 C13 122.2(3) yes . . .
C12 N3 C13 118.8(4) yes . . .
Cd1 N4 C22 117.3(3) yes . . .
Cd1 N4 C23 123.6(3) yes . . .
C22 N4 C23 119.0(3) yes . . .
N1 C1 C2 113.0(3) yes . . .
N2 C2 C1 117.2(4) yes . . .
N2 C2 C9 122.3(4) yes . . .
C1 C2 C9 120.5(4) yes . . .
N2 C3 C4 122.9(4) yes . . .
C3 C4 C10 119.8(4) yes . . .
C6 C5 C10 120.1(4) yes . . .
C5 C6 C7 120.9(5) yes . . .
C6 C7 C8 120.6(4) yes . . .
C7 C8 C9 120.3(4) yes . . .
C2 C9 C8 123.3(4) yes . . .
C2 C9 C10 117.8(4) yes . . .
C8 C9 C10 118.9(4) yes . . .
C4 C10 C5 122.9(4) yes . . .
C4 C10 C9 117.8(4) yes . . .
C5 C10 C9 119.3(4) yes . . .
N1 C11 C12 111.2(3) yes . . .
N3 C12 C11 115.8(4) yes . . .
N3 C12 C19 123.0(4) yes . . .
C11 C12 C19 121.2(4) yes . . .
N3 C13 C14 123.2(4) yes . . .
C13 C14 C20 119.6(4) yes . . .
C16 C15 C20 120.7(4) yes . . .
C15 C16 C17 120.0(4) yes . . .
C16 C17 C18 121.4(4) yes . . .
C17 C18 C19 119.7(4) yes . . .
C12 C19 C18 123.6(4) yes . . .
C12 C19 C20 117.3(4) yes . . .
C18 C19 C20 119.1(4) yes . . .
C14 C20 C15 122.8(4) yes . . .
C14 C20 C19 118.0(4) yes . . .
C15 C20 C19 119.1(4) yes . . .
N1 C21 C22 111.1(3) yes . . .
N4 C22 C21 115.7(3) yes . . .
N4 C22 C29 122.6(4) yes . . .
C21 C22 C29 121.6(4) yes . . .
N4 C23 C24 123.1(4) yes . . .
C23 C24 C30 119.4(4) yes . . .
C27 C25 C30 120.4(4) yes . . .
C27 C26 C28 120.5(4) yes . . .
C25 C27 C26 120.6(4) yes . . .
C26 C28 C29 120.7(4) yes . . .
C22 C29 C28 123.5(4) yes . . .
C22 C29 C30 117.7(4) yes . . .
C28 C29 C30 118.8(4) yes . . .
C24 C30 C25 122.9(4) yes . . .
C24 C30 C29 118.0(4) yes . . .
C25 C30 C29 119.0(4) yes . . .
N1 C1 H1A 108.989 no . . .
N1 C1 H1B 108.993 no . . .
C2 C1 H1A 108.985 no . . .
C2 C1 H1B 108.989 no . . .
H1A C1 H1B 107.779 no . . .
N2 C3 H3 118.548 no . . .
C4 C3 H3 118.546 no . . .
C3 C4 H4 120.083 no . . .
C10 C4 H4 120.091 no . . .
C6 C5 H5 119.971 no . . .
C10 C5 H5 119.959 no . . .
C5 C6 H6 119.558 no . . .
C7 C6 H6 119.565 no . . .
C6 C7 H7 119.712 no . . .
C8 C7 H7 119.712 no . . .
C7 C8 H8 119.831 no . . .
C9 C8 H8 119.835 no . . .
N1 C11 H11A 109.402 no . . .
N1 C11 H11B 109.400 no . . .
C12 C11 H11A 109.402 no . . .
C12 C11 H11B 109.397 no . . .
H11A C11 H11B 108.007 no . . .
N3 C13 H13 118.398 no . . .
C14 C13 H13 118.407 no . . .
C13 C14 H14 120.221 no . . .
C20 C14 H14 120.228 no . . .
C16 C15 H15 119.676 no . . .
C20 C15 H15 119.666 no . . .
C15 C16 H16 119.986 no . . .
C17 C16 H16 119.988 no . . .
C16 C17 H17 119.289 no . . .
C18 C17 H17 119.292 no . . .
C17 C18 H18 120.180 no . . .
C19 C18 H18 120.168 no . . .
N1 C21 H21A 109.412 no . . .
N1 C21 H21B 109.409 no . . .
C22 C21 H21A 109.407 no . . .
C22 C21 H21B 109.418 no . . .
H21A C21 H21B 108.025 no . . .
N4 C23 H23 118.438 no . . .
C24 C23 H23 118.442 no . . .
C23 C24 H24 120.319 no . . .
C30 C24 H24 120.301 no . . .
C27 C25 H25 119.820 no . . .
C30 C25 H25 119.821 no . . .
C27 C26 H26 119.748 no . . .
C28 C26 H26 119.746 no . . .
C25 C27 H27 119.727 no . . .
C26 C27 H27 119.714 no . . .
C26 C28 H28 119.633 no . . .
C29 C28 H28 119.631 no . . .
O1 C31 H31A 109.474 no . . .
O1 C31 H31B 109.466 no . . .
O1 C31 H31C 109.470 no . . .
H31A C31 H31B 109.473 no . . .
H31A C31 H31C 109.477 no . . .
H31B C31 H31C 109.467 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
O2 Cd1 O1 C31 -19.0(3) no . . . .
O2 Cd1 N1 C1 31.1(3) no . . . .
O2 Cd1 N1 C11 -90.78(19) no . . . .
O2 Cd1 N1 C21 150.16(15) no . . . .
O2 Cd1 N2 C2 -112.8(2) no . . . .
O2 Cd1 N2 C3 57.6(2) no . . . .
O2 Cd1 N3 C12 147.7(3) no . . . .
O2 Cd1 N3 C13 -29.9(3) no . . . .
O3 Cd1 O1 C31 72.6(3) no . . . .
O1 Cd1 N1 C1 143.55(16) no . . . .
O1 Cd1 N1 C11 21.7(3) no . . . .
O1 Cd1 N1 C21 -97.34(19) no . . . .
N1 Cd1 O1 C31 -148.8(2) no . . . .
O1 Cd1 N2 C2 -147.6(3) no . . . .
O1 Cd1 N2 C3 22.7(4) no . . . .
N2 Cd1 O1 C31 15.9(5) no . . . .
O1 Cd1 N3 C12 -132.0(3) no . . . .
O1 Cd1 N3 C13 50.4(3) no . . . .
N3 Cd1 O1 C31 -101.0(3) no . . . .
O1 Cd1 N4 C22 153.2(3) no . . . .
O1 Cd1 N4 C23 -23.0(3) no . . . .
N4 Cd1 O1 C31 151.1(3) no . . . .
O3 Cd1 N1 C1 -94.99(17) no . . . .
O3 Cd1 N1 C11 143.18(14) no . . . .
O3 Cd1 N1 C21 24.1(3) no . . . .
O3 Cd1 N2 C2 156.86(19) no . . . .
O3 Cd1 N2 C3 -32.82(19) no . . . .
O3 Cd1 N3 C12 -150.0(3) no . . . .
O3 Cd1 N3 C13 32.4(5) no . . . .
O3 Cd1 N4 C22 -126.9(3) no . . . .
O3 Cd1 N4 C23 56.9(2) no . . . .
N1 Cd1 N2 C2 20.97(17) no . . . .
N1 Cd1 N2 C3 -168.7(3) no . . . .
N2 Cd1 N1 C1 -29.33(15) no . . . .
N2 Cd1 N1 C11 -151.16(18) no . . . .
N2 Cd1 N1 C21 89.79(16) no . . . .
N1 Cd1 N3 C12 14.2(2) no . . . .
N1 Cd1 N3 C13 -163.4(3) no . . . .
N3 Cd1 N1 C1 92.23(17) no . . . .
N3 Cd1 N1 C11 -29.60(15) no . . . .
N3 Cd1 N1 C21 -148.66(18) no . . . .
N1 Cd1 N4 C22 13.12(18) no . . . .
N1 Cd1 N4 C23 -163.1(3) no . . . .
N4 Cd1 N1 C1 -150.65(18) no . . . .
N4 Cd1 N1 C11 87.52(17) no . . . .
N4 Cd1 N1 C21 -31.53(15) no . . . .
N2 Cd1 N3 C12 72.7(3) no . . . .
N2 Cd1 N3 C13 -105.0(3) no . . . .
N3 Cd1 N2 C2 -37.0(2) no . . . .
N3 Cd1 N2 C3 133.31(19) no . . . .
N2 Cd1 N4 C22 -46.2(3) no . . . .
N2 Cd1 N4 C23 137.6(2) no . . . .
N4 Cd1 N2 C2 81.2(2) no . . . .
N4 Cd1 N2 C3 -108.5(2) no . . . .
N3 Cd1 N4 C22 73.7(3) no . . . .
N3 Cd1 N4 C23 -102.4(3) no . . . .
N4 Cd1 N3 C12 -47.9(3) no . . . .
N4 Cd1 N3 C13 134.5(3) no . . . .
Cd1 N1 C1 C2 36.4(3) no . . . .
Cd1 N1 C11 C12 42.3(3) no . . . .
Cd1 N1 C21 C22 47.5(3) no . . . .
C1 N1 C11 C12 -79.0(4) no . . . .
C11 N1 C1 C2 158.0(3) no . . . .
C1 N1 C21 C22 165.8(3) no . . . .
C21 N1 C1 C2 -78.9(3) no . . . .
C11 N1 C21 C22 -71.3(4) no . . . .
C21 N1 C11 C12 157.8(3) no . . . .
Cd1 N2 C2 C1 -8.2(4) no . . . .
Cd1 N2 C2 C9 169.12(19) no . . . .
Cd1 N2 C3 C4 -169.9(2) no . . . .
C2 N2 C3 C4 0.3(5) no . . . .
C3 N2 C2 C1 -178.8(3) no . . . .
C3 N2 C2 C9 -1.5(5) no . . . .
Cd1 N3 C12 C11 3.9(4) no . . . .
Cd1 N3 C12 C19 -177.2(2) no . . . .
Cd1 N3 C13 C14 175.9(3) no . . . .
C12 N3 C13 C14 -1.8(6) no . . . .
C13 N3 C12 C11 -178.3(3) no . . . .
C13 N3 C12 C19 0.5(6) no . . . .
Cd1 N4 C22 C21 9.2(4) no . . . .
Cd1 N4 C22 C29 -173.2(2) no . . . .
Cd1 N4 C23 C24 175.7(3) no . . . .
C22 N4 C23 C24 -0.4(6) no . . . .
C23 N4 C22 C21 -174.5(3) no . . . .
C23 N4 C22 C29 3.1(5) no . . . .
N1 C1 C2 N2 -20.0(4) no . . . .
N1 C1 C2 C9 162.6(3) no . . . .
N2 C2 C9 C8 -177.4(3) no . . . .
N2 C2 C9 C10 1.5(5) no . . . .
C1 C2 C9 C8 -0.2(5) no . . . .
C1 C2 C9 C10 178.7(3) no . . . .
N2 C3 C4 C10 0.8(6) no . . . .
C3 C4 C10 C5 177.9(3) no . . . .
C3 C4 C10 C9 -0.7(5) no . . . .
C6 C5 C10 C4 -178.6(4) no . . . .
C6 C5 C10 C9 0.0(6) no . . . .
C10 C5 C6 C7 0.2(6) no . . . .
C5 C6 C7 C8 -0.3(6) no . . . .
C6 C7 C8 C9 0.1(6) no . . . .
C7 C8 C9 C2 178.9(3) no . . . .
C7 C8 C9 C10 0.0(5) no . . . .
C2 C9 C10 C4 -0.4(5) no . . . .
C2 C9 C10 C5 -179.0(3) no . . . .
C8 C9 C10 C4 178.6(3) no . . . .
C8 C9 C10 C5 -0.1(5) no . . . .
N1 C11 C12 N3 -31.5(5) no . . . .
N1 C11 C12 C19 149.6(3) no . . . .
N3 C12 C19 C18 -178.2(4) no . . . .
N3 C12 C19 C20 1.7(6) no . . . .
C11 C12 C19 C18 0.6(6) no . . . .
C11 C12 C19 C20 -179.4(3) no . . . .
N3 C13 C14 C20 0.6(7) no . . . .
C13 C14 C20 C15 -179.8(4) no . . . .
C13 C14 C20 C19 1.7(6) no . . . .
C16 C15 C20 C14 -178.3(4) no . . . .
C16 C15 C20 C19 0.2(7) no . . . .
C20 C15 C16 C17 1.3(7) no . . . .
C15 C16 C17 C18 -1.6(8) no . . . .
C16 C17 C18 C19 0.4(7) no . . . .
C17 C18 C19 C12 -179.0(4) no . . . .
C17 C18 C19 C20 1.1(6) no . . . .
C12 C19 C20 C14 -2.8(6) no . . . .
C12 C19 C20 C15 178.6(4) no . . . .
C18 C19 C20 C14 177.2(4) no . . . .
C18 C19 C20 C15 -1.4(6) no . . . .
N1 C21 C22 N4 -40.4(4) no . . . .
N1 C21 C22 C29 142.0(3) no . . . .
N4 C22 C29 C28 176.0(3) no . . . .
N4 C22 C29 C30 -3.1(5) no . . . .
C21 C22 C29 C28 -6.5(6) no . . . .
C21 C22 C29 C30 174.3(3) no . . . .
N4 C23 C24 C30 -2.3(6) no . . . .
C23 C24 C30 C25 -177.3(4) no . . . .
C23 C24 C30 C29 2.1(6) no . . . .
C27 C25 C30 C24 178.2(4) no . . . .
C27 C25 C30 C29 -1.2(6) no . . . .
C30 C25 C27 C26 0.7(6) no . . . .
C27 C26 C28 C29 -1.0(6) no . . . .
C28 C26 C27 C25 0.4(7) no . . . .
C26 C28 C29 C22 -178.7(4) no . . . .
C26 C28 C29 C30 0.4(6) no . . . .
C22 C29 C30 C24 0.4(5) no . . . .
C22 C29 C30 C25 179.8(3) no . . . .
C28 C29 C30 C24 -178.8(3) no . . . .
C28 C29 C30 C25 0.7(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
O2 C3 3.300(6) no . .
O2 C13 3.087(6) no . .
O2 C31 3.051(7) no . .
O1 C13 3.302(6) no . .
O1 C23 3.282(5) no . .
O3 C3 3.290(6) no . .
O3 C23 3.255(5) no . .
O3 C31 3.597(6) no . .
N2 C10 2.804(6) no . .
N2 C21 3.292(5) no . .
N3 C1 3.371(5) no . .
N3 C20 2.802(5) no . .
N4 C11 3.351(5) no . .
N4 C30 2.803(5) no . .
C1 C8 2.978(6) no . .
C1 C12 3.097(6) no . .
C2 C4 2.752(5) no . .
C2 C21 3.136(5) no . .
C3 C9 2.754(6) no . .
C5 C8 2.803(6) no . .
C6 C9 2.793(6) no . .
C7 C10 2.795(6) no . .
C11 C18 2.998(6) no . .
C11 C22 3.014(5) no . .
C12 C14 2.747(6) no . .
C13 C19 2.753(6) no . .
C15 C18 2.804(6) no . .
C16 C19 2.807(6) no . .
C17 C20 2.788(6) no . .
C21 C28 3.006(5) no . .
C22 C24 2.750(6) no . .
C23 C29 2.751(6) no . .
C25 C28 2.792(6) no . .
C26 C30 2.797(6) no . .
C27 C29 2.802(5) no . .
O2 O2 3.442(5) no . 3_667
O2 O8 2.872(6) no . .
O2 O8 2.753(5) no . 3_667
O2 O9 3.546(6) no . .
O2 C3 3.476(5) no . 3_667
O2 C4 3.540(5) no . 3_667
O1 O10 2.827(6) no . 4_554
O1 C15 3.455(7) no . 2_656
O3 O5 2.826(4) no . .
O3 O8 3.492(5) no . 3_667
O3 O10 2.846(5) no . 3_667
O4 N2 3.321(5) no . .
O4 C3 3.018(5) no . .
O4 C4 3.410(5) no . .
O4 C17 3.451(6) no . 1_565
O4 C28 3.499(6) no . 2_556
O5 O3 2.826(4) no . .
O5 N4 3.192(5) no . .
O5 C22 3.445(6) no . .
O5 C23 3.413(6) no . .
O5 C27 3.541(5) no . 3_566
O6 C5 3.285(6) no . 4_564
O6 C6 3.375(6) no . 4_564
O6 C21 3.255(5) no . 2_556
O7 C21 3.348(5) no . .
O7 C22 3.483(5) no . .
O7 C27 3.459(6) no . 3_566
O8 O2 2.872(6) no . .
O8 O2 2.753(5) no . 3_667
O8 O3 3.492(5) no . 3_667
O8 N2 3.298(5) no . .
O8 C2 3.440(5) no . .
O8 C3 3.281(5) no . .
O8 C4 3.436(5) no . .
O8 C9 3.582(6) no . .
O8 C10 3.584(6) no . .
O9 O2 3.546(6) no . .
O9 N3 3.366(5) no . .
O9 C13 3.321(7) no . .
O9 C15 3.577(6) no . 3_657
O9 C23 3.334(6) no . 4_555
O9 C24 3.229(6) no . 4_555
O10 O1 2.827(6) no . 4_555
O10 O3 2.846(5) no . 3_667
O10 C15 3.464(6) no . 3_657
O10 C16 3.374(6) no . 3_657
O10 C31 3.581(7) no . 4_555
O11 N4 3.421(6) no . 4_555
O11 C8 3.446(6) no . .
O11 C9 3.424(6) no . .
O11 C11 3.510(7) no . 4_555
O11 C12 3.578(6) no . 4_555
O11 C23 3.421(6) no . 4_555
N2 O4 3.321(5) no . .
N2 O8 3.298(5) no . .
N3 O9 3.366(5) no . .
N4 O5 3.192(5) no . .
N4 O11 3.421(6) no . 4_554
C2 O8 3.440(5) no . .
C3 O2 3.476(5) no . 3_667
C3 O4 3.018(5) no . .
C3 O8 3.281(5) no . .
C4 O2 3.540(5) no . 3_667
C4 O4 3.410(5) no . .
C4 O8 3.436(5) no . .
C5 O6 3.285(6) no . 4_565
C6 O6 3.375(6) no . 4_565
C6 C8 3.593(6) no . 3_567
C7 C9 3.547(6) no . 3_567
C8 O11 3.446(6) no . .
C8 C6 3.593(6) no . 3_567
C9 O8 3.582(6) no . .
C9 O11 3.424(6) no . .
C9 C7 3.547(6) no . 3_567
C10 O8 3.584(6) no . .
C11 O11 3.510(7) no . 4_554
C12 O11 3.578(6) no . 4_554
C13 O9 3.321(7) no . .
C14 C15 3.440(6) no . 3_657
C15 O1 3.455(7) no . 2_646
C15 O9 3.577(6) no . 3_657
C15 O10 3.464(6) no . 3_657
C15 C14 3.440(6) no . 3_657
C15 C31 3.467(7) no . 2_646
C16 O10 3.374(6) no . 3_657
C16 C31 3.557(8) no . 2_646
C17 O4 3.451(6) no . 1_545
C20 C31 3.563(7) no . 2_646
C21 O6 3.255(5) no . 2_546
C21 O7 3.348(5) no . .
C22 O5 3.445(6) no . .
C22 O7 3.483(5) no . .
C23 O5 3.413(6) no . .
C23 O9 3.334(6) no . 4_554
C23 O11 3.421(6) no . 4_554
C24 O9 3.229(6) no . 4_554
C25 C26 3.550(6) no . 3_566
C25 C27 3.451(6) no . 3_566
C26 C25 3.550(6) no . 3_566
C27 O5 3.541(5) no . 3_566
C27 O7 3.459(6) no . 3_566
C27 C25 3.451(6) no . 3_566
C27 C30 3.461(6) no . 3_566
C28 O4 3.499(6) no . 2_546
C30 C27 3.461(6) no . 3_566
C31 O10 3.580(7) no . 4_554
C31 C15 3.467(7) no . 2_656
C31 C16 3.557(8) no . 2_656
C31 C20 3.563(7) no . 2_656
Cd1 H1A 3.5191 no . .
Cd1 H3 3.2909 no . .
Cd1 H11A 3.4645 no . .
Cd1 H13 3.3100 no . .
Cd1 H21A 3.2992 no . .
Cd1 H23 3.2981 no . .
Cd1 H31A 3.3655 no . .
O2 H3 3.1308 no . .
O2 H13 2.5694 no . .
O2 H31A 2.3519 no . .
O2 H31B 3.4479 no . .
O1 H13 2.9092 no . .
O1 H23 2.7173 no . .
O3 H3 2.7030 no . .
O3 H23 2.9532 no . .
O3 H31B 3.2940 no . .
N2 H1A 2.9362 no . .
N2 H1B 3.1480 no . .
N2 H4 3.2433 no . .
N2 H21A 2.8748 no . .
N3 H1A 3.0475 no . .
N3 H11A 2.8511 no . .
N3 H11B 3.1804 no . .
N3 H14 3.2461 no . .
N4 H11A 2.9792 no . .
N4 H21A 2.7769 no . .
N4 H21B 3.1890 no . .
N4 H24 3.2499 no . .
C1 H8 2.6499 no . .
C1 H11A 3.2482 no . .
C1 H11B 2.4910 no . .
C1 H21A 2.5302 no . .
C1 H21B 2.7357 no . .
C2 H3 3.1677 no . .
C2 H8 2.7034 no . .
C2 H21A 2.7623 no . .
C4 H5 2.6783 no . .
C5 H4 2.6807 no . .
C5 H7 3.2642 no . .
C6 H8 3.2649 no . .
C7 H5 3.2734 no . .
C8 H1A 3.1241 no . .
C8 H1B 2.7120 no . .
C8 H6 3.2546 no . .
C9 H1A 2.8949 no . .
C9 H1B 2.6842 no . .
C9 H4 3.2958 no . .
C9 H5 3.3090 no . .
C9 H7 3.2685 no . .
C10 H3 3.2503 no . .
C10 H6 3.2614 no . .
C10 H8 3.3117 no . .
C11 H1A 2.4575 no . .
C11 H1B 2.7720 no . .
C11 H18 2.6771 no . .
C11 H21A 3.2671 no . .
C11 H21B 2.5510 no . .
C12 H1A 2.6973 no . .
C12 H13 3.1606 no . .
C12 H18 2.7045 no . .
C13 H31A 3.3688 no . .
C14 H15 2.6748 no . .
C15 H14 2.6823 no . .
C15 H17 3.2477 no . .
C16 H18 3.2805 no . .
C17 H15 3.2561 no . .
C18 H11A 3.3160 no . .
C18 H11B 2.6414 no . .
C18 H16 3.2749 no . .
C19 H1A 3.4974 no . .
C19 H11A 3.0063 no . .
C19 H11B 2.6572 no . .
C19 H14 3.3004 no . .
C19 H15 3.3098 no . .
C19 H17 3.2677 no . .
C20 H13 3.2445 no . .
C20 H16 3.2732 no . .
C20 H18 3.3109 no . .
C21 H1A 3.2593 no . .
C21 H1B 2.5064 no . .
C21 H11A 2.4678 no . .
C21 H11B 2.7874 no . .
C21 H28 2.6812 no . .
C22 H11A 2.5794 no . .
C22 H23 3.1610 no . .
C22 H28 2.6969 no . .
C24 H25 2.6866 no . .
C25 H24 2.6922 no . .
C25 H26 3.2559 no . .
C26 H25 3.2620 no . .
C27 H28 3.2618 no . .
C28 H21A 3.4551 no . .
C28 H21B 2.5838 no . .
C28 H27 3.2570 no . .
C29 H11A 3.3074 no . .
C29 H21A 3.0543 no . .
C29 H21B 2.6320 no . .
C29 H24 3.2970 no . .
C29 H25 3.3084 no . .
C29 H26 3.2731 no . .
C30 H23 3.2475 no . .
C30 H27 3.2757 no . .
C30 H28 3.2988 no . .
C31 H13 3.0377 no . .
H1A H8 2.7037 no . .
H1A H11A 3.4218 no . .
H1A H11B 2.4351 no . .
H1A H21A 3.4871 no . .
H1A H21B 3.4966 no . .
H1B H8 2.1890 no . .
H1B H11A 3.5226 no . .
H1B H11B 2.5265 no . .
H1B H21A 2.5528 no . .
H1B H21B 2.4638 no . .
H3 H4 2.2883 no . .
H4 H5 2.5304 no . .
H5 H6 2.3054 no . .
H6 H7 2.3538 no . .
H7 H8 2.2991 no . .
H11A H18 2.9164 no . .
H11A H21A 3.4306 no . .
H11A H21B 2.5391 no . .
H11B H18 2.1019 no . .
H11B H21A 3.5845 no . .
H11B H21B 2.5781 no . .
H13 H14 2.2849 no . .
H13 H31A 2.5325 no . .
H13 H31C 3.2331 no . .
H14 H15 2.5271 no . .
H15 H16 2.3086 no . .
H16 H17 2.3445 no . .
H17 H18 2.3174 no . .
H21A H28 3.1039 no . .
H21B H28 2.0058 no . .
H23 H24 2.2900 no . .
H24 H25 2.5416 no . .
H25 H27 2.3087 no . .
H26 H27 2.3458 no . .
H26 H28 2.3081 no . .
Cl1 H5 3.5806 no . 4_564
Cl1 H7 3.3850 no . 3_567
Cl1 H17 3.2285 no . 1_565
Cl1 H21A 3.2435 no . .
Cl1 H21B 3.3051 no . 2_556
Cl1 H27 2.8840 no . 3_566
Cl1 H28 3.2532 no . 2_556
Cl2 H15 3.4790 no . 3_657
O2 H3 3.2363 no . 3_667
O2 H4 3.3723 no . 3_667
O1 H15 3.4581 no . 2_656
O4 H3 3.0787 no . .
O4 H7 2.7265 no . 3_567
O4 H16 3.4257 no . 1_565
O4 H17 2.6283 no . 1_565
O4 H21A 3.3013 no . .
O4 H26 3.3193 no . 2_556
O4 H28 2.8074 no . 2_556
O5 H5 3.3727 no . 4_564
O5 H21A 3.3952 no . .
O5 H27 2.5996 no . 3_566
O6 H1B 2.9585 no . 2_556
O6 H5 2.6249 no . 4_564
O6 H6 2.8070 no . 4_564
O6 H11B 3.3869 no . 2_556
O6 H17 2.8433 no . 1_565
O6 H21A 3.4944 no . 2_556
O6 H21B 2.3350 no . 2_556
O6 H27 2.9320 no . 3_566
O6 H28 2.7425 no . 2_556
O7 H6 3.0530 no . 3_567
O7 H7 3.0259 no . 3_567
O7 H11B 2.7437 no . 2_556
O7 H18 2.9964 no . 2_556
O7 H21A 2.5782 no . .
O7 H21B 3.4724 no . 2_556
O7 H25 3.0506 no . 3_566
O7 H27 2.7283 no . 3_566
O8 H3 3.2754 no . 3_667
O8 H31A 3.0720 no . 3_667
O8 H31B 3.2619 no . 3_667
O9 H1A 2.8113 no . .
O9 H15 2.7247 no . 3_657
O9 H23 3.2705 no . 4_555
O9 H24 3.1300 no . 4_555
O10 H3 3.3814 no . 3_667
O10 H15 3.0915 no . 3_657
O10 H16 2.9362 no . 3_657
O10 H31C 3.2406 no . 4_555
O11 H11A 2.7060 no . 4_555
O11 H31B 3.4097 no . 3_667
C1 H25 3.5089 no . 4_555
C3 H16 3.4198 no . 1_565
C4 H26 3.4886 no . 2_556
C4 H31A 3.0071 no . 3_667
C5 H8 3.5389 no . 3_567
C5 H31A 3.4276 no . 3_667
C5 H31C 3.5426 no . 3_667
C6 H1B 3.4416 no . 3_567
C6 H8 3.5818 no . 3_567
C6 H18 3.2973 no . 4_555
C6 H21A 3.4128 no . 3_567
C7 H11A 3.4798 no . 4_555
C9 H7 3.5684 no . 3_567
C10 H7 3.5883 no . 3_567
C10 H31A 3.3698 no . 3_667
C11 H25 3.5263 no . 4_555
C14 H15 2.9528 no . 3_657
C14 H23 3.0597 no . 2_646
C14 H31B 3.5203 no . 2_646
C15 H14 2.9844 no . 3_657
C15 H15 3.5788 no . 3_657
C15 H23 3.2930 no . 2_646
C15 H24 3.5264 no . 4_555
C15 H31B 3.2283 no . 2_646
C15 H31C 3.1967 no . 2_646
C16 H14 3.3750 no . 3_657
C16 H24 3.5426 no . 4_555
C16 H31B 3.5185 no . 2_646
C16 H31C 2.9300 no . 2_646
C17 H24 3.3951 no . 4_555
C17 H26 3.1356 no . 2_546
C17 H28 3.2048 no . 2_546
C17 H31B 3.5347 no . 2_646
C17 H31C 3.0094 no . 2_646
C18 H6 3.4704 no . 4_554
C18 H24 3.2079 no . 4_555
C18 H25 2.9734 no . 4_555
C18 H31B 3.3089 no . 2_646
C18 H31C 3.3819 no . 2_646
C19 H24 3.1618 no . 4_555
C19 H25 3.5337 no . 4_555
C19 H31B 3.0094 no . 2_646
C20 H15 3.3393 no . 3_657
C20 H23 3.4789 no . 2_646
C20 H24 3.3433 no . 4_555
C20 H31B 2.9491 no . 2_646
C20 H31C 3.5507 no . 2_646
C21 H6 3.2377 no . 3_567
C23 H14 3.1770 no . 2_656
C23 H15 3.4989 no . 2_656
C24 H14 3.4795 no . 2_656
C25 H1A 3.1512 no . 4_554
C25 H1B 3.2855 no . 4_554
C25 H8 3.1678 no . 4_554
C25 H11B 3.4421 no . 4_554
C25 H18 3.5898 no . 4_554
C26 H7 3.4105 no . 4_554
C26 H8 3.0076 no . 4_554
C26 H17 3.1200 no . 2_556
C26 H25 3.4134 no . 3_566
C27 H1B 3.3844 no . 4_554
C27 H8 2.9756 no . 4_554
C28 H7 3.1484 no . 4_554
C28 H8 3.2353 no . 4_554
C28 H17 2.9867 no . 2_556
C28 H25 3.4762 no . 3_566
C29 H8 3.4174 no . 4_554
C29 H27 3.5818 no . 3_566
C30 H1A 3.4700 no . 4_554
C30 H8 3.3772 no . 4_554
C30 H27 3.3997 no . 3_566
C31 H4 3.5625 no . 3_667
C31 H5 3.4546 no . 3_667
H1A O9 2.8113 no . .
H1A C25 3.1512 no . 4_555
H1A C30 3.4700 no . 4_555
H1A H24 3.4639 no . 4_555
H1A H25 2.9527 no . 4_555
H1B O6 2.9585 no . 2_546
H1B C6 3.4416 no . 3_567
H1B C25 3.2855 no . 4_555
H1B C27 3.3844 no . 4_555
H1B H6 3.0731 no . 3_567
H1B H25 3.1960 no . 4_555
H1B H27 3.3563 no . 4_555
H3 O2 3.2363 no . 3_667
H3 O4 3.0787 no . .
H3 O8 3.2754 no . 3_667
H3 O10 3.3814 no . 3_667
H3 H16 2.7442 no . 1_565
H4 O2 3.3723 no . 3_667
H4 C31 3.5625 no . 3_667
H4 H13 3.0989 no . 3_667
H4 H16 3.1338 no . 1_565
H4 H26 3.0583 no . 2_556
H4 H31A 2.6939 no . 3_667
H5 Cl1 3.5806 no . 4_565
H5 O5 3.3727 no . 4_565
H5 O6 2.6249 no . 4_565
H5 C31 3.4546 no . 3_667
H5 H27 3.4445 no . 2_556
H5 H31A 3.1560 no . 3_667
H5 H31C 3.0149 no . 3_667
H6 O6 2.8070 no . 4_565
H6 O7 3.0530 no . 3_567
H6 C18 3.4704 no . 4_555
H6 C21 3.2377 no . 3_567
H6 H1B 3.0731 no . 3_567
H6 H18 2.7935 no . 4_555
H6 H21A 2.6243 no . 3_567
H6 H21B 2.9501 no . 3_567
H7 Cl1 3.3850 no . 3_567
H7 O4 2.7265 no . 3_567
H7 O7 3.0259 no . 3_567
H7 C9 3.5684 no . 3_567
H7 C10 3.5883 no . 3_567
H7 C26 3.4105 no . 4_555
H7 C28 3.1484 no . 4_555
H7 H11A 3.3661 no . 4_555
H7 H26 3.4825 no . 4_555
H7 H28 3.0506 no . 4_555
H8 C5 3.5389 no . 3_567
H8 C6 3.5818 no . 3_567
H8 C25 3.1678 no . 4_555
H8 C26 3.0076 no . 4_555
H8 C27 2.9756 no . 4_555
H8 C28 3.2353 no . 4_555
H8 C29 3.4174 no . 4_555
H8 C30 3.3772 no . 4_555
H8 H26 3.4257 no . 4_555
H8 H27 3.3838 no . 4_555
H11A O11 2.7060 no . 4_554
H11A C7 3.4798 no . 4_554
H11A H7 3.3661 no . 4_554
H11B O6 3.3869 no . 2_546
H11B O7 2.7437 no . 2_546
H11B C25 3.4421 no . 4_555
H11B H25 2.6866 no . 4_555
H13 H4 3.0989 no . 3_667
H14 C15 2.9844 no . 3_657
H14 C16 3.3750 no . 3_657
H14 C23 3.1770 no . 2_646
H14 C24 3.4795 no . 2_646
H14 H15 2.7556 no . 3_657
H14 H16 3.4218 no . 3_657
H14 H23 2.4449 no . 2_646
H14 H24 3.0712 no . 2_646
H15 Cl2 3.4790 no . 3_657
H15 O1 3.4581 no . 2_646
H15 O9 2.7247 no . 3_657
H15 O10 3.0915 no . 3_657
H15 C14 2.9528 no . 3_657
H15 C15 3.5788 no . 3_657
H15 C20 3.3393 no . 3_657
H15 C23 3.4989 no . 2_646
H15 H14 2.7556 no . 3_657
H15 H15 3.4041 no . 3_657
H15 H23 2.7505 no . 2_646
H15 H24 3.4707 no . 2_646
H16 O4 3.4257 no . 1_545
H16 O10 2.9362 no . 3_657
H16 C3 3.4198 no . 1_545
H16 H3 2.7442 no . 1_545
H16 H4 3.1338 no . 1_545
H16 H14 3.4218 no . 3_657
H16 H26 3.5388 no . 2_546
H16 H31C 3.2653 no . 2_646
H17 Cl1 3.2285 no . 1_545
H17 O4 2.6283 no . 1_545
H17 O6 2.8433 no . 1_545
H17 C26 3.1200 no . 2_546
H17 C28 2.9867 no . 2_546
H17 H26 2.6582 no . 2_546
H17 H28 2.3775 no . 2_546
H17 H31C 3.3619 no . 2_646
H18 O7 2.9964 no . 2_546
H18 C6 3.2973 no . 4_554
H18 C25 3.5898 no . 4_555
H18 H6 2.7935 no . 4_554
H18 H25 2.6412 no . 4_555
H18 H28 3.4043 no . 2_546
H21A Cl1 3.2435 no . .
H21A O4 3.3013 no . .
H21A O5 3.3952 no . .
H21A O6 3.4944 no . 2_546
H21A O7 2.5782 no . .
H21A C6 3.4128 no . 3_567
H21A H6 2.6243 no . 3_567
H21B Cl1 3.3051 no . 2_546
H21B O6 2.3350 no . 2_546
H21B O7 3.4724 no . 2_546
H21B H6 2.9501 no . 3_567
H23 O9 3.2705 no . 4_554
H23 C14 3.0597 no . 2_656
H23 C15 3.2930 no . 2_656
H23 C20 3.4789 no . 2_656
H23 H14 2.4449 no . 2_656
H23 H15 2.7505 no . 2_656
H24 O9 3.1300 no . 4_554
H24 C15 3.5264 no . 4_554
H24 C16 3.5426 no . 4_554
H24 C17 3.3951 no . 4_554
H24 C18 3.2079 no . 4_554
H24 C19 3.1618 no . 4_554
H24 C20 3.3433 no . 4_554
H24 H1A 3.4639 no . 4_554
H24 H14 3.0712 no . 2_656
H24 H15 3.4707 no . 2_656
H25 O7 3.0506 no . 3_566
H25 C1 3.5089 no . 4_554
H25 C11 3.5263 no . 4_554
H25 C18 2.9734 no . 4_554
H25 C19 3.5337 no . 4_554
H25 C26 3.4134 no . 3_566
H25 C28 3.4762 no . 3_566
H25 H1A 2.9527 no . 4_554
H25 H1B 3.1960 no . 4_554
H25 H11B 2.6866 no . 4_554
H25 H18 2.6412 no . 4_554
H26 O4 3.3193 no . 2_546
H26 C4 3.4886 no . 2_546
H26 C17 3.1356 no . 2_556
H26 H4 3.0583 no . 2_546
H26 H7 3.4825 no . 4_554
H26 H8 3.4257 no . 4_554
H26 H16 3.5388 no . 2_556
H26 H17 2.6582 no . 2_556
H27 Cl1 2.8840 no . 3_566
H27 O5 2.5996 no . 3_566
H27 O6 2.9320 no . 3_566
H27 O7 2.7283 no . 3_566
H27 C29 3.5818 no . 3_566
H27 C30 3.3997 no . 3_566
H27 H1B 3.3563 no . 4_554
H27 H5 3.4445 no . 2_546
H27 H8 3.3838 no . 4_554
H28 Cl1 3.2532 no . 2_546
H28 O4 2.8074 no . 2_546
H28 O6 2.7425 no . 2_546
H28 C17 3.2048 no . 2_556
H28 H7 3.0506 no . 4_554
H28 H17 2.3775 no . 2_556
H28 H18 3.4043 no . 2_556
H31A O8 3.0720 no . 3_667
H31A C4 3.0071 no . 3_667
H31A C5 3.4276 no . 3_667
H31A C10 3.3698 no . 3_667
H31A H4 2.6939 no . 3_667
H31A H5 3.1560 no . 3_667
H31B O8 3.2619 no . 3_667
H31B O11 3.4097 no . 3_667
H31B C14 3.5203 no . 2_656
H31B C15 3.2283 no . 2_656
H31B C16 3.5185 no . 2_656
H31B C17 3.5347 no . 2_656
H31B C18 3.3089 no . 2_656
H31B C19 3.0094 no . 2_656
H31B C20 2.9491 no . 2_656
H31C O10 3.2406 no . 4_554
H31C C5 3.5426 no . 3_667
H31C C15 3.1967 no . 2_656
H31C C16 2.9300 no . 2_656
H31C C17 3.0094 no . 2_656
H31C C18 3.3819 no . 2_656
H31C C20 3.5507 no . 2_656
H31C H5 3.0149 no . 3_667
H31C H16 3.2653 no . 2_656
H31C H17 3.3619 no . 2_656

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

#==============================================================================
# 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 995636'
#######################################################################
#
#                 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_BQPA-Zn(ClO4)2-121130

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

_chemical_formula_sum            'C32 H40 Cl2 N4 O11 Zn'
_chemical_formula_moiety         'C32 H40 Cl2 N4 O11 Zn'
_chemical_formula_weight         792.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.178(3)
_cell_length_b                   11.2464(18)
_cell_length_c                   17.383(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.1967(10)
_cell_angle_gamma                90.0000
_cell_volume                     3533.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7555
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648.00
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.913

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

_diffrn_ambient_temperature      173
_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            34177
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_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             8098
_reflns_number_gt                7130
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1422
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8098
_refine_ls_number_parameters     561
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0781P)²+3.5943P] 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         1.330
_refine_diff_density_min         -0.990
_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 0.245408(15) 0.12320(3) 0.541460(15) 0.02750(10) Uani 1.0 4 d . . .
Cl1 Cl 0.14459(3) 0.33343(6) 0.65748(4) 0.03315(15) Uani 1.0 4 d . . .
Cl2 Cl 0.40753(4) 0.06115(7) 0.80288(4) 0.04534(18) Uani 1.0 4 d . . .
O1 O 0.25337(11) 0.03910(17) 0.64329(11) 0.0312(4) Uani 1.0 4 d . . .
O2 O 0.14433(11) 0.22774(18) 0.60982(13) 0.0423(5) Uani 1.0 4 d . . .
O3 O 0.09261(13) 0.3205(3) 0.71258(15) 0.0563(7) Uani 1.0 4 d . . .
O4 O 0.1224(3) 0.4306(3) 0.60825(16) 0.0823(11) Uani 1.0 4 d . . .
O5 O 0.21586(14) 0.3522(4) 0.69605(16) 0.0788(10) Uani 1.0 4 d . . .
O6 O 0.4257(2) -0.0173(5) 0.7477(3) 0.134(2) Uani 1.0 4 d . . .
O7 O 0.33252(13) 0.1008(3) 0.78118(15) 0.0654(8) Uani 1.0 4 d . . .
O8 O 0.4165(2) 0.0146(8) 0.8738(3) 0.211(5) Uani 1.0 4 d . . .
O9 O 0.4577(3) 0.1537(5) 0.7971(5) 0.186(4) Uani 1.0 4 d . . .
O10 O 0.13714(12) 0.5418(2) 0.20497(12) 0.0393(5) Uani 1.0 4 d . . .
O11 O 0.19733(16) 0.7468(3) 0.2647(2) 0.0714(8) Uani 1.0 4 d . . .
N1 N 0.20988(12) 0.23867(19) 0.44525(12) 0.0301(5) Uani 1.0 4 d . . .
N2 N 0.15065(11) 0.02822(18) 0.48490(11) 0.0273(4) Uani 1.0 4 d . . .
N3 N 0.31975(11) 0.05574(19) 0.46781(12) 0.0299(5) Uani 1.0 4 d . . .
N4 N 0.31167(12) 0.2741(2) 0.57156(12) 0.0311(5) Uani 1.0 4 d . . .
C1 C 0.12889(15) 0.2248(3) 0.42907(16) 0.0327(6) Uani 1.0 4 d . . .
C2 C 0.10613(14) 0.0965(3) 0.43843(14) 0.0293(5) Uani 1.0 4 d . . .
C3 C 0.03867(15) 0.0567(3) 0.39957(15) 0.0340(6) Uani 1.0 4 d . . .
C4 C 0.01717(15) -0.0579(3) 0.40964(15) 0.0347(6) Uani 1.0 4 d . . .
C5 C 0.04587(16) -0.2562(3) 0.46779(16) 0.0366(6) Uani 1.0 4 d . . .
C6 C 0.09300(18) -0.3277(3) 0.51261(17) 0.0406(6) Uani 1.0 4 d . . .
C7 C 0.16110(17) -0.2836(3) 0.54702(17) 0.0393(6) Uani 1.0 4 d . . .
C8 C 0.18040(16) -0.1669(3) 0.53759(16) 0.0337(6) Uani 1.0 4 d . . .
C9 C 0.13162(14) -0.0898(3) 0.49318(14) 0.0279(5) Uani 1.0 4 d . . .
C10 C 0.06402(14) -0.1350(3) 0.45681(15) 0.0302(5) Uani 1.0 4 d . . .
C11 C 0.24740(17) 0.1926(3) 0.37946(16) 0.0381(6) Uani 1.0 4 d . . .
C12 C 0.31019(14) 0.1076(3) 0.39907(15) 0.0320(6) Uani 1.0 4 d . . .
C13 C 0.35475(16) 0.0816(3) 0.33921(17) 0.0408(7) Uani 1.0 4 d . . .
C14 C 0.40841(17) -0.0022(4) 0.35160(19) 0.0463(7) Uani 1.0 4 d . . .
C15 C 0.47256(18) -0.1524(4) 0.4397(3) 0.0517(8) Uani 1.0 4 d . . .
C16 C 0.48273(18) -0.2047(4) 0.5102(3) 0.0545(9) Uani 1.0 4 d . . .
C17 C 0.43967(17) -0.1699(3) 0.5689(2) 0.0455(7) Uani 1.0 4 d . . .
C18 C 0.38626(15) -0.0836(3) 0.55539(18) 0.0385(6) Uani 1.0 4 d . . .
C19 C 0.37449(13) -0.0291(3) 0.48205(16) 0.0322(6) Uani 1.0 4 d . . .
C20 C 0.41905(15) -0.0618(3) 0.42365(18) 0.0399(6) Uani 1.0 4 d . . .
C21 C 0.23121(18) 0.3622(3) 0.46613(18) 0.0392(6) Uani 1.0 4 d . . .
C22 C 0.29864(15) 0.3679(3) 0.52454(16) 0.0340(6) Uani 1.0 4 d . . .
C23 C 0.34226(18) 0.4692(3) 0.5320(2) 0.0466(7) Uani 1.0 4 d . . .
C24 C 0.40040(18) 0.4739(3) 0.5905(3) 0.0529(9) Uani 1.0 4 d . . .
C25 C 0.41317(16) 0.3785(3) 0.6398(2) 0.0447(7) Uani 1.0 4 d . . .
C26 C 0.36814(14) 0.2799(3) 0.62832(16) 0.0358(6) Uani 1.0 4 d . . .
C27 C 0.12466(19) 0.4681(3) 0.26970(18) 0.0431(7) Uani 1.0 4 d . . .
C28 C 0.0867(2) 0.5325(4) 0.3290(2) 0.0537(8) Uani 1.0 4 d . . .
C29 C 0.1629(3) 0.8586(3) 0.2688(3) 0.0608(10) Uani 1.0 4 d . . .
C30 C 0.0837(3) 0.8496(4) 0.2363(3) 0.0649(11) Uani 1.0 4 d . . .
C31 C 0.2747(3) 0.7437(5) 0.2913(4) 0.0870(15) Uani 1.0 4 d . . .
C32 C 0.3205(4) 0.7805(8) 0.2305(5) 0.124(3) Uani 1.0 4 d . . .
H1 H 0.1054(19) 0.272(3) 0.4639(19) 0.038(8) Uiso 1.0 4 d . . .
H2 H 0.110(2) 0.250(4) 0.381(2) 0.046(9) Uiso 1.0 4 d . . .
H3 H 0.0087(18) 0.109(3) 0.3665(19) 0.033(8) Uiso 1.0 4 d . . .
H4 H -0.029(2) -0.087(4) 0.390(2) 0.048(10) Uiso 1.0 4 d . . .
H5 H 0.0037(19) -0.281(3) 0.446(2) 0.041(9) Uiso 1.0 4 d . . .
H6 H 0.0802(19) -0.408(4) 0.518(2) 0.043(9) Uiso 1.0 4 d . . .
H7 H 0.192(2) -0.331(4) 0.577(3) 0.050(10) Uiso 1.0 4 d . . .
H8 H 0.222(2) -0.144(3) 0.560(2) 0.039(9) Uiso 1.0 4 d . . .
H9 H 0.266(3) 0.252(4) 0.359(3) 0.058(11) Uiso 1.0 4 d . . .
H10 H 0.213(3) 0.152(4) 0.346(3) 0.071(13) Uiso 1.0 4 d . . .
H11 H 0.345(2) 0.123(4) 0.291(3) 0.048(10) Uiso 1.0 4 d . . .
H12 H 0.440(3) -0.018(4) 0.313(3) 0.075(13) Uiso 1.0 4 d . . .
H13 H 0.499(3) -0.170(4) 0.400(3) 0.058(11) Uiso 1.0 4 d . . .
H14 H 0.515(3) -0.264(4) 0.517(3) 0.067(12) Uiso 1.0 4 d . . .
H15 H 0.4469(19) -0.199(3) 0.616(2) 0.039(9) Uiso 1.0 4 d . . .
H16 H 0.360(2) -0.062(4) 0.594(3) 0.048(10) Uiso 1.0 4 d . . .
H17 H 0.1894(19) 0.400(3) 0.4907(19) 0.036(8) Uiso 1.0 4 d . . .
H18 H 0.238(3) 0.421(4) 0.423(3) 0.070(12) Uiso 1.0 4 d . . .
H19 H 0.331(3) 0.527(4) 0.501(3) 0.058(12) Uiso 1.0 4 d . . .
H20 H 0.429(3) 0.542(4) 0.593(3) 0.055(11) Uiso 1.0 4 d . . .
H21 H 0.458(3) 0.376(4) 0.681(3) 0.053(11) Uiso 1.0 4 d . . .
H22 H 0.3765(16) 0.214(3) 0.6619(17) 0.024(7) Uiso 1.0 4 d . . .
H23 H 0.214(3) 0.013(4) 0.659(3) 0.057(11) Uiso 1.0 4 d . . .
H24 H 0.278(3) 0.061(4) 0.683(3) 0.050(11) Uiso 1.0 4 d . . .
H25 H 0.151(3) 0.609(5) 0.213(3) 0.075(16) Uiso 1.0 4 d . . .
H26 H 0.091(3) 0.405(4) 0.245(3) 0.050(10) Uiso 1.0 4 d . . .
H27 H 0.174(3) 0.445(4) 0.285(3) 0.061(11) Uiso 1.0 4 d . . .
H28A H 0.0409 0.5683 0.3045 0.0645 Uiso 1.0 4 calc R . .
H28B H 0.1193 0.5951 0.3525 0.0645 Uiso 1.0 4 calc R . .
H28C H 0.0750 0.4765 0.3692 0.0645 Uiso 1.0 4 calc R . .
H29A H 0.1886 0.9179 0.2391 0.0729 Uiso 1.0 4 calc R . .
H29B H 0.1661 0.8852 0.3234 0.0729 Uiso 1.0 4 calc R . .
H30A H 0.0580 0.7934 0.2672 0.0779 Uiso 1.0 4 calc R . .
H30B H 0.0807 0.8215 0.1827 0.0779 Uiso 1.0 4 calc R . .
H30C H 0.0603 0.9280 0.2376 0.0779 Uiso 1.0 4 calc R . .
H31A H 0.2886 0.6620 0.3084 0.1044 Uiso 1.0 4 calc R . .
H31B H 0.2846 0.7973 0.3364 0.1044 Uiso 1.0 4 calc R . .
H32A H 0.3729 0.7711 0.2494 0.1490 Uiso 1.0 4 calc R . .
H32B H 0.3104 0.8640 0.2171 0.1490 Uiso 1.0 4 calc R . .
H32C H 0.3086 0.7308 0.1845 0.1490 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 O1 1.998(2) yes . .
Zn1 N1 2.160(2) yes . .
Zn1 N2 2.170(2) yes . .
Zn1 N3 2.101(3) yes . .
Zn1 N4 2.114(3) yes . .
Cl1 O2 1.449(3) yes . .
Cl1 O3 1.424(3) yes . .
Cl1 O4 1.420(3) yes . .
Cl1 O5 1.409(3) yes . .
Cl2 O6 1.369(5) yes . .
Cl2 O7 1.445(3) yes . .
Cl2 O8 1.332(5) yes . .
Cl2 O9 1.395(6) yes . .
O10 C27 1.435(4) yes . .
O11 C29 1.410(5) yes . .
O11 C31 1.432(6) yes . .
N1 C1 1.477(4) yes . .
N1 C11 1.486(4) yes . .
N1 C21 1.477(4) yes . .
N2 C2 1.325(3) yes . .
N2 C9 1.383(4) yes . .
N3 C12 1.324(4) yes . .
N3 C19 1.382(4) yes . .
N4 C22 1.340(4) yes . .
N4 C26 1.346(4) yes . .
C1 C2 1.515(4) yes . .
C2 C3 1.408(4) yes . .
C3 C4 1.364(4) yes . .
C4 C10 1.414(4) yes . .
C5 C6 1.357(4) yes . .
C5 C10 1.420(4) yes . .
C6 C7 1.406(5) yes . .
C7 C8 1.373(4) yes . .
C8 C9 1.409(4) yes . .
C9 C10 1.414(4) yes . .
C11 C12 1.500(4) yes . .
C12 C13 1.416(5) yes . .
C13 C14 1.356(5) yes . .
C14 C20 1.416(5) yes . .
C15 C16 1.353(6) yes . .
C15 C20 1.416(5) yes . .
C16 C17 1.408(6) yes . .
C17 C18 1.375(5) yes . .
C18 C19 1.410(5) yes . .
C19 C20 1.414(5) yes . .
C21 C22 1.506(4) yes . .
C22 C23 1.386(5) yes . .
C23 C24 1.386(5) yes . .
C24 C25 1.378(5) yes . .
C25 C26 1.380(5) yes . .
C27 C28 1.489(5) yes . .
C29 C30 1.494(6) yes . .
C31 C32 1.474(10) yes . .
O1 H23 0.84(5) no . .
O1 H24 0.82(4) no . .
O10 H25 0.80(5) no . .
C1 H1 0.94(4) no . .
C1 H2 0.91(4) no . .
C3 H3 0.95(3) no . .
C4 H4 0.93(4) no . .
C5 H5 0.87(4) no . .
C6 H6 0.94(4) no . .
C7 H7 0.90(4) no . .
C8 H8 0.85(4) no . .
C11 H9 0.85(5) no . .
C11 H10 0.92(5) no . .
C13 H11 0.96(4) no . .
C14 H12 0.95(5) no . .
C15 H13 0.91(5) no . .
C16 H14 0.88(5) no . .
C17 H15 0.89(4) no . .
C18 H16 0.89(4) no . .
C21 H17 1.00(4) no . .
C21 H18 1.02(5) no . .
C23 H19 0.86(4) no . .
C24 H20 0.93(4) no . .
C25 H21 1.02(4) no . .
C26 H22 0.95(3) no . .
C27 H26 1.00(4) no . .
C27 H27 0.95(4) no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Zn1 N1 163.18(9) yes . . .
O1 Zn1 N2 98.42(8) yes . . .
O1 Zn1 N3 112.27(9) yes . . .
O1 Zn1 N4 100.13(8) yes . . .
N1 Zn1 N2 77.81(8) yes . . .
N1 Zn1 N3 84.47(9) yes . . .
N1 Zn1 N4 79.85(8) yes . . .
N2 Zn1 N3 94.44(8) yes . . .
N2 Zn1 N4 155.58(8) yes . . .
N3 Zn1 N4 93.09(9) yes . . .
O2 Cl1 O3 109.86(14) yes . . .
O2 Cl1 O4 107.70(15) yes . . .
O2 Cl1 O5 109.96(17) yes . . .
O3 Cl1 O4 108.56(19) yes . . .
O3 Cl1 O5 109.76(16) yes . . .
O4 Cl1 O5 111.0(3) yes . . .
O6 Cl2 O7 107.9(2) yes . . .
O6 Cl2 O8 112.3(4) yes . . .
O6 Cl2 O9 102.7(4) yes . . .
O7 Cl2 O8 112.4(3) yes . . .
O7 Cl2 O9 110.9(3) yes . . .
O8 Cl2 O9 110.1(5) yes . . .
C29 O11 C31 115.5(4) yes . . .
Zn1 N1 C1 107.02(16) yes . . .
Zn1 N1 C11 105.22(17) yes . . .
Zn1 N1 C21 109.06(16) yes . . .
C1 N1 C11 110.3(2) yes . . .
C1 N1 C21 112.1(3) yes . . .
C11 N1 C21 112.7(3) yes . . .
Zn1 N2 C2 113.19(17) yes . . .
Zn1 N2 C9 128.35(16) yes . . .
C2 N2 C9 118.4(2) yes . . .
Zn1 N3 C12 111.13(17) yes . . .
Zn1 N3 C19 129.67(18) yes . . .
C12 N3 C19 119.2(3) yes . . .
Zn1 N4 C22 115.01(17) yes . . .
Zn1 N4 C26 126.11(19) yes . . .
C22 N4 C26 118.6(3) yes . . .
N1 C1 C2 111.0(2) yes . . .
N2 C2 C1 117.5(3) yes . . .
N2 C2 C3 123.5(3) yes . . .
C1 C2 C3 119.0(3) yes . . .
C2 C3 C4 119.1(3) yes . . .
C3 C4 C10 119.4(3) yes . . .
C6 C5 C10 120.3(3) yes . . .
C5 C6 C7 120.5(3) yes . . .
C6 C7 C8 120.7(3) yes . . .
C7 C8 C9 120.0(3) yes . . .
N2 C9 C8 119.9(3) yes . . .
N2 C9 C10 120.9(3) yes . . .
C8 C9 C10 119.2(3) yes . . .
C4 C10 C5 122.2(3) yes . . .
C4 C10 C9 118.6(3) yes . . .
C5 C10 C9 119.2(3) yes . . .
N1 C11 C12 116.6(3) yes . . .
N3 C12 C11 120.6(3) yes . . .
N3 C12 C13 122.8(3) yes . . .
C11 C12 C13 116.5(3) yes . . .
C12 C13 C14 119.0(3) yes . . .
C13 C14 C20 119.8(3) yes . . .
C16 C15 C20 121.0(4) yes . . .
C15 C16 C17 120.2(4) yes . . .
C16 C17 C18 120.7(4) yes . . .
C17 C18 C19 119.8(3) yes . . .
N3 C19 C18 119.9(3) yes . . .
N3 C19 C20 120.5(3) yes . . .
C18 C19 C20 119.6(3) yes . . .
C14 C20 C15 122.7(3) yes . . .
C14 C20 C19 118.5(3) yes . . .
C15 C20 C19 118.7(3) yes . . .
N1 C21 C22 112.3(3) yes . . .
N4 C22 C21 117.1(3) yes . . .
N4 C22 C23 121.9(3) yes . . .
C21 C22 C23 120.9(3) yes . . .
C22 C23 C24 118.9(3) yes . . .
C23 C24 C25 119.4(3) yes . . .
C24 C25 C26 118.6(3) yes . . .
N4 C26 C25 122.6(3) yes . . .
O10 C27 C28 112.7(3) yes . . .
O11 C29 C30 109.6(3) yes . . .
O11 C31 C32 111.9(5) yes . . .
Zn1 O1 H23 118(3) no . . .
Zn1 O1 H24 126(3) no . . .
H23 O1 H24 103(4) no . . .
C27 O10 H25 119(4) no . . .
N1 C1 H1 109(2) no . . .
N1 C1 H2 114(3) no . . .
C2 C1 H1 109(2) no . . .
C2 C1 H2 108(3) no . . .
H1 C1 H2 105(3) no . . .
C2 C3 H3 120.6(19) no . . .
C4 C3 H3 120.4(19) no . . .
C3 C4 H4 123(3) no . . .
C10 C4 H4 118(3) no . . .
C6 C5 H5 122(3) no . . .
C10 C5 H5 118(3) no . . .
C5 C6 H6 118(2) no . . .
C7 C6 H6 121(2) no . . .
C6 C7 H7 120(3) no . . .
C8 C7 H7 119(3) no . . .
C7 C8 H8 118(3) no . . .
C9 C8 H8 122(3) no . . .
N1 C11 H9 107(3) no . . .
N1 C11 H10 109(3) no . . .
C12 C11 H9 105(3) no . . .
C12 C11 H10 106(3) no . . .
H9 C11 H10 113(4) no . . .
C12 C13 H11 118(3) no . . .
C14 C13 H11 123(3) no . . .
C13 C14 H12 120(3) no . . .
C20 C14 H12 120(3) no . . .
C16 C15 H13 125(3) no . . .
C20 C15 H13 114(3) no . . .
C15 C16 H14 118(3) no . . .
C17 C16 H14 121(3) no . . .
C16 C17 H15 122(3) no . . .
C18 C17 H15 117(3) no . . .
C17 C18 H16 119(3) no . . .
C19 C18 H16 121(3) no . . .
N1 C21 H17 107.9(19) no . . .
N1 C21 H18 118(3) no . . .
C22 C21 H17 107.1(18) no . . .
C22 C21 H18 108(3) no . . .
H17 C21 H18 102(4) no . . .
C22 C23 H19 118(3) no . . .
C24 C23 H19 123(3) no . . .
C23 C24 H20 117(3) no . . .
C25 C24 H20 124(3) no . . .
C24 C25 H21 122(2) no . . .
C26 C25 H21 120(2) no . . .
N4 C26 H22 118.1(17) no . . .
C25 C26 H22 119.3(17) no . . .
O10 C27 H26 102(3) no . . .
O10 C27 H27 99(3) no . . .
C28 C27 H26 110(3) no . . .
C28 C27 H27 116(3) no . . .
H26 C27 H27 116(4) no . . .
C27 C28 H28A 109.474 no . . .
C27 C28 H28B 109.460 no . . .
C27 C28 H28C 109.470 no . . .
H28A C28 H28B 109.471 no . . .
H28A C28 H28C 109.474 no . . .
H28B C28 H28C 109.479 no . . .
O11 C29 H29A 109.750 no . . .
O11 C29 H29B 109.751 no . . .
C30 C29 H29A 109.747 no . . .
C30 C29 H29B 109.744 no . . .
H29A C29 H29B 108.231 no . . .
C29 C30 H30A 109.478 no . . .
C29 C30 H30B 109.466 no . . .
C29 C30 H30C 109.472 no . . .
H30A C30 H30B 109.470 no . . .
H30A C30 H30C 109.478 no . . .
H30B C30 H30C 109.463 no . . .
O11 C31 H31A 109.228 no . . .
O11 C31 H31B 109.238 no . . .
C32 C31 H31A 109.229 no . . .
C32 C31 H31B 109.225 no . . .
H31A C31 H31B 107.915 no . . .
C31 C32 H32A 109.477 no . . .
C31 C32 H32B 109.466 no . . .
C31 C32 H32C 109.468 no . . .
H32A C32 H32B 109.471 no . . .
H32A C32 H32C 109.471 no . . .
H32B C32 H32C 109.474 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 N2 C2 144.21(13) no . . . .
O1 Zn1 N2 C9 -34.12(17) no . . . .
O1 Zn1 N3 C12 175.99(11) no . . . .
O1 Zn1 N3 C19 -5.10(19) no . . . .
O1 Zn1 N4 C22 -158.44(14) no . . . .
O1 Zn1 N4 C26 27.36(19) no . . . .
N1 Zn1 N2 C2 -19.12(13) no . . . .
N1 Zn1 N2 C9 162.54(18) no . . . .
N2 Zn1 N1 C1 30.84(11) no . . . .
N2 Zn1 N1 C11 -86.54(12) no . . . .
N2 Zn1 N1 C21 152.27(14) no . . . .
N1 Zn1 N3 C12 -2.26(13) no . . . .
N1 Zn1 N3 C19 176.64(17) no . . . .
N3 Zn1 N1 C1 126.61(13) no . . . .
N3 Zn1 N1 C11 9.23(11) no . . . .
N3 Zn1 N1 C21 -111.96(13) no . . . .
N1 Zn1 N4 C22 4.47(14) no . . . .
N1 Zn1 N4 C26 -169.73(19) no . . . .
N4 Zn1 N1 C1 -139.23(13) no . . . .
N4 Zn1 N1 C11 103.38(13) no . . . .
N4 Zn1 N1 C21 -17.81(12) no . . . .
N2 Zn1 N3 C12 75.01(13) no . . . .
N2 Zn1 N3 C19 -106.09(17) no . . . .
N3 Zn1 N2 C2 -102.47(14) no . . . .
N3 Zn1 N2 C9 79.19(17) no . . . .
N2 Zn1 N4 C22 -19.6(3) no . . . .
N2 Zn1 N4 C26 166.22(14) no . . . .
N4 Zn1 N2 C2 5.1(3) no . . . .
N4 Zn1 N2 C9 -173.23(16) no . . . .
N3 Zn1 N4 C22 88.28(15) no . . . .
N3 Zn1 N4 C26 -85.92(18) no . . . .
N4 Zn1 N3 C12 -81.74(13) no . . . .
N4 Zn1 N3 C19 97.16(17) no . . . .
C29 O11 C31 C32 -84.1(5) no . . . .
C31 O11 C29 C30 177.6(4) no . . . .
Zn1 N1 C1 C2 -38.5(3) no . . . .
Zn1 N1 C11 C12 -14.9(3) no . . . .
Zn1 N1 C21 C22 27.9(3) no . . . .
C1 N1 C11 C12 -130.0(3) no . . . .
C11 N1 C1 C2 75.4(3) no . . . .
C1 N1 C21 C22 146.2(3) no . . . .
C21 N1 C1 C2 -158.1(2) no . . . .
C11 N1 C21 C22 -88.6(3) no . . . .
C21 N1 C11 C12 103.9(3) no . . . .
Zn1 N2 C2 C1 2.6(3) no . . . .
Zn1 N2 C2 C3 -175.59(16) no . . . .
Zn1 N2 C9 C8 -6.4(4) no . . . .
Zn1 N2 C9 C10 174.37(14) no . . . .
C2 N2 C9 C8 175.3(2) no . . . .
C2 N2 C9 C10 -3.9(4) no . . . .
C9 N2 C2 C1 -178.84(19) no . . . .
C9 N2 C2 C3 2.9(4) no . . . .
Zn1 N3 C12 C11 -6.0(3) no . . . .
Zn1 N3 C12 C13 177.79(16) no . . . .
Zn1 N3 C19 C18 0.0(4) no . . . .
Zn1 N3 C19 C20 -179.84(13) no . . . .
C12 N3 C19 C18 178.8(2) no . . . .
C12 N3 C19 C20 -1.0(4) no . . . .
C19 N3 C12 C11 175.0(2) no . . . .
C19 N3 C12 C13 -1.2(4) no . . . .
Zn1 N4 C22 C21 10.4(3) no . . . .
Zn1 N4 C22 C23 -173.57(17) no . . . .
Zn1 N4 C26 C25 173.84(16) no . . . .
C22 N4 C26 C25 -0.2(4) no . . . .
C26 N4 C22 C21 -175.0(3) no . . . .
C26 N4 C22 C23 1.1(4) no . . . .
N1 C1 C2 N2 25.0(4) no . . . .
N1 C1 C2 C3 -156.7(2) no . . . .
N2 C2 C3 C4 -0.0(4) no . . . .
C1 C2 C3 C4 -178.2(3) no . . . .
C2 C3 C4 C10 -1.9(4) no . . . .
C3 C4 C10 C5 -178.1(3) no . . . .
C3 C4 C10 C9 0.9(4) no . . . .
C6 C5 C10 C4 179.0(3) no . . . .
C6 C5 C10 C9 -0.1(4) no . . . .
C10 C5 C6 C7 -1.7(5) no . . . .
C5 C6 C7 C8 1.7(5) no . . . .
C6 C7 C8 C9 0.2(5) no . . . .
C7 C8 C9 N2 178.9(3) no . . . .
C7 C8 C9 C10 -1.9(4) no . . . .
N2 C9 C10 C4 2.0(4) no . . . .
N2 C9 C10 C5 -178.9(2) no . . . .
C8 C9 C10 C4 -177.2(3) no . . . .
C8 C9 C10 C5 1.9(4) no . . . .
N1 C11 C12 N3 15.3(4) no . . . .
N1 C11 C12 C13 -168.3(2) no . . . .
N3 C12 C13 C14 1.8(4) no . . . .
C11 C12 C13 C14 -174.6(3) no . . . .
C12 C13 C14 C20 -0.1(5) no . . . .
C13 C14 C20 C15 178.2(3) no . . . .
C13 C14 C20 C19 -2.1(5) no . . . .
C16 C15 C20 C14 177.8(3) no . . . .
C16 C15 C20 C19 -2.0(5) no . . . .
C20 C15 C16 C17 0.3(5) no . . . .
C15 C16 C17 C18 0.7(5) no . . . .
C16 C17 C18 C19 -0.1(5) no . . . .
C17 C18 C19 N3 178.6(3) no . . . .
C17 C18 C19 C20 -1.6(4) no . . . .
N3 C19 C20 C14 2.6(4) no . . . .
N3 C19 C20 C15 -177.6(2) no . . . .
C18 C19 C20 C14 -177.2(3) no . . . .
C18 C19 C20 C15 2.6(4) no . . . .
N1 C21 C22 N4 -26.3(4) no . . . .
N1 C21 C22 C23 157.5(3) no . . . .
N4 C22 C23 C24 -0.9(5) no . . . .
C21 C22 C23 C24 175.1(3) no . . . .
C22 C23 C24 C25 -0.3(5) no . . . .
C23 C24 C25 C26 1.2(5) no . . . .
C24 C25 C26 N4 -1.0(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 C8 3.468(3) no . .
Zn1 C18 3.448(3) no . .
O1 C8 3.158(4) no . .
O1 C9 3.544(3) no . .
O1 C18 3.297(4) no . .
O1 C26 3.446(4) no . .
N2 C4 2.802(4) no . .
N2 C11 3.251(4) no . .
N2 C12 3.517(4) no . .
N3 C14 2.794(4) no . .
N4 C11 3.537(4) no . .
N4 C12 3.533(4) no . .
N4 C24 2.765(4) no . .
C2 C10 2.742(4) no . .
C2 C11 3.063(5) no . .
C3 C9 2.761(4) no . .
C5 C8 2.797(4) no . .
C6 C9 2.795(4) no . .
C7 C10 2.787(4) no . .
C11 C22 3.257(4) no . .
C12 C20 2.747(4) no . .
C12 C21 3.462(4) no . .
C13 C19 2.766(4) no . .
C15 C18 2.791(5) no . .
C16 C19 2.793(5) no . .
C17 C20 2.791(5) no . .
C22 C25 2.732(4) no . .
C23 C26 2.718(5) no . .
C29 C32 3.135(9) no . .
Zn1 O2 2.577(3) no . .
Cl1 N4 3.589(3) no . .
O1 O2 2.919(3) no . .
O1 O6 3.505(5) no . .
O1 O7 2.748(4) no . .
O1 O10 2.633(3) no . 4_555
O1 C27 3.379(4) no . 4_555
O2 Zn1 2.577(3) no . .
O2 O1 2.919(3) no . .
O2 O10 3.463(4) no . 4_555
O2 N1 3.218(4) no . .
O2 N2 3.133(3) no . .
O2 N4 3.226(3) no . .
O2 C1 3.124(4) no . .
O2 C2 3.330(4) no . .
O2 C4 3.488(4) no . 3_556
O2 C5 3.587(4) no . 3_556
O2 C21 3.445(4) no . .
O2 C27 3.594(4) no . 4_555
O3 C27 3.426(4) no . 4_555
O4 C6 3.201(4) no . 1_565
O4 C7 3.481(4) no . 1_565
O4 C21 3.415(5) no . .
O4 C30 3.449(6) no . 4_565
O5 N4 3.050(4) no . .
O5 C11 3.218(4) no . 4_555
O5 C13 3.430(4) no . 4_555
O5 C22 3.486(4) no . .
O5 C26 3.227(4) no . .
O6 O1 3.505(5) no . .
O6 C17 3.583(6) no . .
O6 C18 3.425(6) no . .
O6 C25 3.541(5) no . 2_646
O6 C32 3.520(10) no . 4_555
O7 O1 2.748(4) no . .
O7 C11 3.359(5) no . 4_555
O7 C26 3.451(4) no . .
O8 C23 3.198(6) no . 4_555
O8 C24 3.350(6) no . 2_646
O8 C25 3.484(6) no . 2_646
O9 C17 3.451(7) no . 2_656
O9 C26 3.499(8) no . .
O10 O1 2.633(3) no . 4_554
O10 O2 3.463(4) no . 4_554
O10 O11 2.710(4) no . .
O10 C3 3.506(4) no . 2_555
O10 C4 3.448(4) no . 2_555
O10 C8 3.399(4) no . 4_554
O10 C31 3.584(6) no . .
O11 O10 2.710(4) no . .
O11 C27 3.405(5) no . .
O11 C28 3.403(5) no . .
N1 O2 3.218(4) no . .
N2 O2 3.133(3) no . .
N4 Cl1 3.589(3) no . .
N4 O2 3.226(3) no . .
N4 O5 3.050(4) no . .
C1 O2 3.124(4) no . .
C2 O2 3.330(4) no . .
C3 O10 3.506(4) no . 2_545
C3 C4 3.572(4) no . 3_556
C3 C10 3.391(4) no . 3_556
C4 O2 3.488(4) no . 3_556
C4 O10 3.448(4) no . 2_545
C4 C3 3.572(4) no . 3_556
C4 C4 3.518(4) no . 3_556
C4 C30 3.523(6) no . 1_545
C5 O2 3.587(4) no . 3_556
C5 C28 3.522(5) no . 1_545
C6 O4 3.201(4) no . 1_545
C6 C28 3.548(5) no . 1_545
C7 O4 3.481(4) no . 1_545
C8 O10 3.399(4) no . 4_555
C10 C3 3.391(4) no . 3_556
C11 O5 3.218(4) no . 4_554
C11 O7 3.359(5) no . 4_554
C13 O5 3.430(4) no . 4_554
C14 C17 3.529(5) no . 3_656
C14 C32 3.498(9) no . 1_545
C15 C19 3.597(5) no . 3_656
C15 C26 3.547(5) no . 3_656
C17 O6 3.583(6) no . .
C17 O9 3.451(7) no . 2_646
C17 C14 3.529(5) no . 3_656
C18 O6 3.425(6) no . .
C19 C15 3.597(5) no . 3_656
C21 O2 3.445(4) no . .
C21 O4 3.415(5) no . .
C22 O5 3.486(4) no . .
C23 O8 3.198(6) no . 4_554
C24 O8 3.350(6) no . 2_656
C25 O6 3.541(5) no . 2_656
C25 O8 3.484(6) no . 2_656
C26 O5 3.227(4) no . .
C26 O7 3.451(4) no . .
C26 O9 3.499(8) no . .
C26 C15 3.547(5) no . 3_656
C27 O1 3.379(4) no . 4_554
C27 O2 3.594(4) no . 4_554
C27 O3 3.426(4) no . 4_554
C27 O11 3.405(5) no . .
C28 O11 3.403(5) no . .
C28 C5 3.522(5) no . 1_565
C28 C6 3.548(5) no . 1_565
C30 O4 3.449(6) no . 4_564
C30 C4 3.523(6) no . 1_565
C31 O10 3.584(6) no . .
C32 O6 3.520(10) no . 4_554
C32 C14 3.498(9) no . 1_565
Zn1 H1 3.22(4) no . .
Zn1 H8 3.05(4) no . .
Zn1 H9 3.55(4) no . .
Zn1 H10 3.40(5) no . .
Zn1 H16 3.01(4) no . .
Zn1 H17 3.36(4) no . .
Zn1 H22 3.16(3) no . .
O1 H8 2.55(4) no . .
O1 H16 2.48(4) no . .
O1 H22 2.97(3) no . .
O10 H28A 2.6069 no . .
O10 H28B 2.6872 no . .
O10 H28C 3.2646 no . .
O11 H30A 2.5921 no . .
O11 H30B 2.5656 no . .
O11 H30C 3.2141 no . .
O11 H32A 3.2433 no . .
O11 H32B 2.6488 no . .
O11 H32C 2.5843 no . .
N2 H1 2.88(4) no . .
N2 H2 3.12(4) no . .
N2 H3 3.25(3) no . .
N2 H8 2.60(4) no . .
N2 H10 3.11(5) no . .
N2 H23 3.12(4) no . .
N3 H8 3.37(4) no . .
N3 H9 3.00(4) no . .
N3 H10 2.92(5) no . .
N3 H11 3.25(4) no . .
N3 H16 2.59(4) no . .
N4 H17 2.87(4) no . .
N4 H18 3.23(5) no . .
N4 H19 3.13(5) no . .
N4 H21 3.30(4) no . .
N4 H24 3.19(4) no . .
C1 H3 2.67(3) no . .
C1 H9 2.91(5) no . .
C1 H10 2.36(5) no . .
C1 H17 2.44(4) no . .
C1 H18 2.98(5) no . .
C2 H4 3.25(4) no . .
C2 H10 2.73(5) no . .
C3 H1 2.88(4) no . .
C3 H2 2.57(4) no . .
C3 H10 3.57(5) no . .
C4 H5 2.61(4) no . .
C5 H4 2.63(4) no . .
C5 H7 3.21(4) no . .
C6 H8 3.17(4) no . .
C7 H5 3.19(4) no . .
C8 H6 3.27(4) no . .
C8 H16 3.51(4) no . .
C8 H23 2.94(4) no . .
C9 H4 3.26(4) no . .
C9 H5 3.21(4) no . .
C9 H7 3.22(4) no . .
C9 H23 3.31(4) no . .
C10 H3 3.26(3) no . .
C10 H6 3.25(4) no . .
C10 H8 3.21(4) no . .
C11 H1 3.23(4) no . .
C11 H2 2.59(4) no . .
C11 H11 2.59(4) no . .
C11 H17 3.27(4) no . .
C11 H18 2.68(5) no . .
C12 H12 3.25(5) no . .
C13 H9 2.55(5) no . .
C13 H10 2.71(5) no . .
C14 H13 2.58(4) no . .
C15 H12 2.69(5) no . .
C15 H15 3.20(4) no . .
C16 H16 3.22(4) no . .
C17 H13 3.24(5) no . .
C18 H8 3.07(4) no . .
C18 H14 3.21(5) no . .
C18 H24 3.52(5) no . .
C19 H8 3.46(4) no . .
C19 H12 3.29(5) no . .
C19 H13 3.22(5) no . .
C19 H15 3.19(4) no . .
C20 H11 3.28(4) no . .
C20 H14 3.19(5) no . .
C20 H16 3.25(4) no . .
C21 H1 2.50(4) no . .
C21 H2 2.82(4) no . .
C21 H9 2.38(5) no . .
C21 H10 3.15(5) no . .
C21 H19 2.62(4) no . .
C22 H9 3.16(4) no . .
C22 H20 3.21(4) no . .
C22 H22 3.16(3) no . .
C23 H17 2.90(4) no . .
C23 H18 2.59(5) no . .
C23 H21 3.32(4) no . .
C24 H22 3.23(3) no . .
C25 H19 3.18(4) no . .
C26 H19 3.57(4) no . .
C26 H20 3.23(4) no . .
C26 H24 3.17(4) no . .
C28 H25 2.58(5) no . .
C29 H31A 3.1998 no . .
C29 H31B 2.4871 no . .
C29 H32B 2.9187 no . .
C29 H32C 3.4733 no . .
C31 H29A 2.6074 no . .
C31 H29B 2.6408 no . .
C32 H29A 2.8698 no . .
C32 H29B 3.5841 no . .
H1 H3 2.95(5) no . .
H1 H10 3.28(6) no . .
H1 H17 2.11(5) no . .
H1 H18 3.08(6) no . .
H2 H3 2.42(5) no . .
H2 H9 2.91(6) no . .
H2 H10 2.32(6) no . .
H2 H17 2.82(5) no . .
H2 H18 3.05(6) no . .
H3 H4 2.35(5) no . .
H4 H5 2.44(5) no . .
H5 H6 2.27(5) no . .
H6 H7 2.35(5) no . .
H7 H8 2.20(6) no . .
H8 H16 2.68(5) no . .
H8 H23 2.48(6) no . .
H8 H24 3.23(5) no . .
H9 H11 2.43(6) no . .
H9 H17 3.26(6) no . .
H9 H18 2.28(7) no . .
H10 H11 2.69(7) no . .
H10 H18 3.31(7) no . .
H11 H12 2.34(6) no . .
H12 H13 2.45(6) no . .
H13 H14 2.29(6) no . .
H14 H15 2.34(6) no . .
H15 H16 2.22(5) no . .
H16 H22 3.32(5) no . .
H16 H23 3.11(6) no . .
H16 H24 2.66(6) no . .
H17 H19 2.93(6) no . .
H18 H19 2.37(6) no . .
H19 H20 2.28(6) no . .
H20 H21 2.43(6) no . .
H21 H22 2.35(5) no . .
H22 H24 2.54(5) no . .
H25 H26 2.62(7) no . .
H25 H27 2.25(7) no . .
H25 H28A 2.7215 no . .
H25 H28B 2.5541 no . .
H25 H28C 3.5050 no . .
H26 H28A 2.3388 no . .
H26 H28B 2.8469 no . .
H26 H28C 2.3483 no . .
H27 H28A 2.8440 no . .
H27 H28B 2.3384 no . .
H27 H28C 2.4629 no . .
H29A H30A 2.8436 no . .
H29A H30B 2.3597 no . .
H29A H30C 2.3328 no . .
H29A H31A 3.5438 no . .
H29A H31B 2.6659 no . .
H29A H32B 2.3664 no . .
H29A H32C 3.2456 no . .
H29B H30A 2.3394 no . .
H29B H30B 2.8437 no . .
H29B H30C 2.3532 no . .
H29B H31A 3.3839 no . .
H29B H31B 2.3582 no . .
H29B H32B 3.3753 no . .
H31A H32A 2.2900 no . .
H31A H32B 2.8230 no . .
H31A H32C 2.3533 no . .
H31B H32A 2.3406 no . .
H31B H32B 2.3015 no . .
H31B H32C 2.8238 no . .
Cl1 H1 3.43(4) no . .
Cl1 H4 3.52(4) no . 3_556
Cl1 H5 3.13(4) no . 3_556
Cl1 H10 3.38(5) no . 4_555
Cl1 H17 3.18(4) no . .
Cl1 H26 3.28(4) no . 4_555
Cl1 H29A 3.1990 no . 4_565
Cl1 H30C 3.4571 no . 4_565
Cl2 H9 3.54(5) no . 4_555
Cl2 H20 3.31(4) no . 2_646
Cl2 H21 3.20(4) no . 2_646
Cl2 H22 2.99(3) no . .
Cl2 H24 2.97(4) no . .
Cl2 H31A 3.3209 no . 4_555
O1 H25 2.87(5) no . 4_555
O1 H27 3.00(5) no . 4_555
O1 H32C 3.2531 no . 4_555
O2 H1 2.61(4) no . .
O2 H4 2.63(4) no . 3_556
O2 H5 2.83(4) no . 3_556
O2 H17 3.01(4) no . .
O2 H23 2.82(4) no . .
O2 H24 3.22(4) no . .
O2 H26 3.03(4) no . 4_555
O3 H2 3.02(4) no . 4_555
O3 H3 3.32(4) no . 4_555
O3 H4 3.31(4) no . 3_556
O3 H5 3.13(4) no . 3_556
O3 H10 3.03(5) no . 4_555
O3 H26 2.60(4) no . 4_555
O3 H27 3.51(4) no . 4_555
O3 H28A 2.7179 no . 3_566
O3 H29A 3.4263 no . 4_565
O3 H30A 3.0765 no . 3_566
O3 H30C 2.9311 no . 4_565
O4 H1 3.07(4) no . .
O4 H5 2.91(4) no . 3_556
O4 H6 2.47(4) no . 1_565
O4 H7 3.04(4) no . 1_565
O4 H17 2.51(4) no . .
O4 H28A 3.4769 no . 3_566
O4 H29A 2.9891 no . 4_565
O4 H30B 3.1985 no . 4_565
O4 H30C 3.0676 no . 4_565
O5 H9 3.11(4) no . 4_555
O5 H10 2.61(5) no . 4_555
O5 H11 2.73(4) no . 4_555
O5 H17 3.59(4) no . .
O5 H22 3.42(3) no . .
O5 H24 3.48(4) no . .
O5 H29A 2.7517 no . 4_565
O6 H12 2.79(5) no . 3_656
O6 H15 3.12(4) no . .
O6 H16 2.86(4) no . .
O6 H21 2.63(4) no . 2_646
O6 H22 3.08(3) no . .
O6 H24 2.94(4) no . .
O6 H31A 3.2470 no . 4_555
O6 H32A 3.0128 no . 4_555
O6 H32C 3.3171 no . 4_555
O7 H9 2.52(5) no . 4_555
O7 H11 3.12(4) no . 4_555
O7 H18 3.16(5) no . 4_555
O7 H22 2.63(3) no . .
O7 H23 3.02(4) no . .
O7 H24 1.93(4) no . .
O7 H27 2.93(5) no . 4_555
O7 H31A 3.1111 no . 4_555
O8 H14 3.30(5) no . 2_656
O8 H18 3.51(5) no . 4_555
O8 H19 2.87(5) no . 4_555
O8 H20 2.82(4) no . 2_646
O8 H21 3.00(4) no . 2_646
O8 H31A 3.1741 no . 4_555
O9 H11 3.24(4) no . 4_555
O9 H12 3.19(5) no . 3_656
O9 H13 3.60(5) no . 3_656
O9 H14 3.35(5) no . 2_656
O9 H15 2.73(4) no . 2_656
O9 H20 2.93(4) no . 2_646
O9 H21 3.22(4) no . .
O9 H21 3.48(4) no . 2_646
O9 H22 2.72(3) no . .
O9 H32A 3.3736 no . 3_666
O10 H3 2.90(3) no . 2_555
O10 H4 2.82(4) no . 2_555
O10 H8 3.31(4) no . 4_554
O10 H23 1.80(5) no . 4_554
O10 H24 2.86(4) no . 4_554
O10 H30A 3.4033 no . .
O10 H30B 3.3181 no . .
O10 H31A 3.4017 no . .
O11 H7 3.39(4) no . 4_554
O11 H23 3.48(4) no . 4_554
O11 H25 1.94(5) no . .
O11 H27 3.45(4) no . .
O11 H28B 2.7777 no . .
N2 H4 3.33(4) no . 3_556
N2 H29B 3.2742 no . 1_545
C1 H5 3.47(4) no . 3_556
C1 H28C 3.1366 no . .
C2 H4 3.43(4) no . 3_556
C2 H29B 3.3623 no . 1_545
C3 H29B 3.3917 no . 1_545
C3 H30C 3.2273 no . 1_545
C4 H26 3.19(4) no . 2_545
C4 H29B 3.2965 no . 1_545
C4 H30A 3.1424 no . 1_545
C4 H30C 3.1761 no . 1_545
C5 H1 3.12(4) no . 3_556
C5 H3 3.56(4) no . 3_556
C5 H28A 3.4506 no . 1_545
C5 H28B 3.0284 no . 1_545
C5 H28C 3.5284 no . 1_545
C5 H30A 3.5616 no . 1_545
C6 H17 3.57(4) no . 1_545
C6 H28B 3.0027 no . 1_545
C6 H28C 3.3163 no . 1_545
C6 H30B 2.9891 no . 4_555
C7 H25 3.51(5) no . 4_555
C7 H30B 2.9360 no . 4_555
C7 H32C 3.4451 no . 4_555
C8 H25 3.22(5) no . 4_555
C8 H32C 3.3444 no . 4_555
C9 H4 3.52(4) no . 3_556
C9 H29B 3.0962 no . 1_545
C10 H3 3.48(4) no . 3_556
C10 H29B 3.1318 no . 1_545
C10 H30A 3.3835 no . 1_545
C11 H27 3.46(4) no . .
C13 H21 3.52(5) no . 4_554
C13 H31B 3.4413 no . 1_545
C13 H32B 3.2824 no . 1_545
C14 H15 3.47(4) no . 3_656
C14 H21 3.49(4) no . 4_554
C14 H31B 3.1779 no . 1_545
C14 H32A 3.1346 no . 1_545
C14 H32B 3.1634 no . 1_545
C15 H21 3.59(4) no . 3_656
C15 H22 3.49(3) no . 3_656
C16 H20 3.38(4) no . 1_545
C17 H12 3.54(5) no . 3_656
C17 H20 3.28(4) no . 1_545
C17 H32C 3.3489 no . 4_555
C18 H13 3.57(4) no . 3_656
C18 H32C 3.2335 no . 4_555
C19 H31B 3.4638 no . 1_545
C20 H31B 3.1602 no . 1_545
C20 H32A 3.5857 no . 1_545
C21 H27 3.33(4) no . .
C21 H28C 3.3952 no . .
C24 H14 3.48(5) no . 3_656
C24 H32B 3.4088 no . 4_565
C25 H11 3.02(4) no . 4_555
C25 H12 3.38(5) no . 4_555
C25 H13 2.96(5) no . 3_656
C25 H14 3.41(5) no . 3_656
C26 H11 3.10(4) no . 4_555
C26 H13 2.80(5) no . 3_656
C26 H14 3.48(5) no . 3_656
C27 H2 3.15(4) no . .
C27 H3 3.57(3) no . 2_555
C27 H4 3.17(4) no . 2_555
C27 H18 3.23(5) no . .
C27 H23 2.66(5) no . 4_554
C27 H24 3.32(5) no . 4_554
C27 H30C 3.3805 no . 2_545
C28 H2 3.32(4) no . .
C28 H5 3.38(4) no . 1_565
C28 H6 3.36(4) no . 1_565
C28 H17 3.53(4) no . .
C28 H18 3.30(5) no . .
C28 H30A 3.1489 no . .
C28 H30C 3.0322 no . 2_545
C29 H7 3.45(4) no . 4_554
C29 H25 2.97(5) no . .
C29 H28B 3.4314 no . .
C30 H3 3.57(3) no . 2_555
C30 H7 3.58(4) no . 4_554
C30 H25 3.01(5) no . .
C30 H26 3.29(4) no . 2_555
C30 H28A 3.4955 no . .
C30 H28A 3.3662 no . 2_555
C30 H28B 3.5226 no . .
C30 H28C 3.5457 no . 2_555
C31 H25 2.92(5) no . .
C31 H28B 3.5428 no . .
C32 H7 3.40(4) no . 4_554
C32 H12 3.35(5) no . 1_565
C32 H15 3.32(4) no . 4_554
C32 H16 3.55(4) no . 4_554
H1 Cl1 3.43(4) no . .
H1 O2 2.61(4) no . .
H1 O4 3.07(4) no . .
H1 C5 3.12(4) no . 3_556
H1 H5 2.66(5) no . 3_556
H1 H28C 2.8464 no . .
H2 O3 3.02(4) no . 4_554
H2 C27 3.15(4) no . .
H2 C28 3.32(4) no . .
H2 H26 2.93(6) no . .
H2 H27 3.06(6) no . .
H2 H28C 2.6287 no . .
H3 O3 3.32(4) no . 4_554
H3 O10 2.90(3) no . 2_545
H3 C5 3.56(4) no . 3_556
H3 C10 3.48(4) no . 3_556
H3 C27 3.57(3) no . 2_545
H3 C30 3.57(3) no . 2_545
H3 H25 3.07(6) no . 2_545
H3 H26 3.40(5) no . 2_545
H3 H28A 3.0464 no . 2_545
H3 H30A 3.2538 no . 2_545
H3 H30B 2.9684 no . 2_545
H3 H30C 3.2371 no . 1_545
H4 Cl1 3.52(4) no . 3_556
H4 O2 2.63(4) no . 3_556
H4 O3 3.31(4) no . 3_556
H4 O10 2.82(4) no . 2_545
H4 N2 3.33(4) no . 3_556
H4 C2 3.43(4) no . 3_556
H4 C9 3.52(4) no . 3_556
H4 C27 3.17(4) no . 2_545
H4 H23 3.48(6) no . 3_556
H4 H25 3.48(6) no . 2_545
H4 H26 2.50(5) no . 2_545
H4 H30A 3.0991 no . 1_545
H4 H30C 3.2570 no . 1_545
H5 Cl1 3.13(4) no . 3_556
H5 O2 2.83(4) no . 3_556
H5 O3 3.13(4) no . 3_556
H5 O4 2.91(4) no . 3_556
H5 C1 3.47(4) no . 3_556
H5 C28 3.38(4) no . 1_545
H5 H1 2.66(5) no . 3_556
H5 H28A 3.1190 no . 1_545
H5 H28B 3.1188 no . 1_545
H5 H28C 3.3536 no . 1_545
H5 H30A 3.4664 no . 1_545
H6 O4 2.47(4) no . 1_545
H6 C28 3.36(4) no . 1_545
H6 H6 3.57(5) no . 3_546
H6 H17 3.01(5) no . 1_545
H6 H28B 3.0331 no . 1_545
H6 H28C 2.8818 no . 1_545
H6 H30B 3.0272 no . 4_555
H7 O4 3.04(4) no . 1_545
H7 O11 3.39(4) no . 4_555
H7 C29 3.45(4) no . 4_555
H7 C30 3.58(4) no . 4_555
H7 C32 3.40(4) no . 4_555
H7 H17 3.38(5) no . 1_545
H7 H19 3.37(6) no . 1_545
H7 H25 3.58(7) no . 4_555
H7 H29A 2.9911 no . 4_555
H7 H30B 2.8839 no . 4_555
H7 H32B 3.0894 no . 4_555
H7 H32C 2.8945 no . 4_555
H8 O10 3.31(4) no . 4_555
H8 H25 3.11(7) no . 4_555
H8 H32C 2.7236 no . 4_555
H9 Cl2 3.54(5) no . 4_554
H9 O5 3.11(4) no . 4_554
H9 O7 2.52(5) no . 4_554
H9 H27 2.95(6) no . .
H10 Cl1 3.38(5) no . 4_554
H10 O3 3.03(5) no . 4_554
H10 O5 2.61(5) no . 4_554
H10 H27 3.50(6) no . .
H10 H29A 3.2260 no . 1_545
H10 H29B 3.1339 no . 1_545
H11 O5 2.73(4) no . 4_554
H11 O7 3.12(4) no . 4_554
H11 O9 3.24(4) no . 4_554
H11 C25 3.02(4) no . 4_554
H11 C26 3.10(4) no . 4_554
H11 H21 2.95(6) no . 4_554
H11 H22 3.00(5) no . 4_554
H11 H32B 3.2168 no . 1_545
H12 O6 2.79(5) no . 3_656
H12 O9 3.19(5) no . 3_656
H12 C17 3.54(5) no . 3_656
H12 C25 3.38(5) no . 4_554
H12 C32 3.35(5) no . 1_545
H12 H15 3.34(6) no . 3_656
H12 H21 2.84(6) no . 4_554
H12 H31B 3.5660 no . 1_545
H12 H32A 2.8345 no . 1_545
H12 H32B 3.0367 no . 1_545
H13 O9 3.60(5) no . 3_656
H13 C18 3.57(4) no . 3_656
H13 C25 2.96(5) no . 3_656
H13 C26 2.80(5) no . 3_656
H13 H21 2.87(6) no . 3_656
H13 H22 2.65(6) no . 3_656
H13 H32A 3.3523 no . 1_545
H14 O8 3.30(5) no . 2_646
H14 O9 3.35(5) no . 2_646
H14 C24 3.48(5) no . 3_656
H14 C25 3.41(5) no . 3_656
H14 C26 3.48(5) no . 3_656
H14 H20 3.06(6) no . 1_545
H15 O6 3.12(4) no . .
H15 O9 2.73(4) no . 2_646
H15 C14 3.47(4) no . 3_656
H15 C32 3.32(4) no . 4_555
H15 H12 3.34(6) no . 3_656
H15 H20 2.95(6) no . 1_545
H15 H32A 2.9113 no . 4_555
H15 H32C 2.9135 no . 4_555
H16 O6 2.86(4) no . .
H16 C32 3.55(4) no . 4_555
H16 H32A 3.5795 no . 4_555
H16 H32C 2.7060 no . 4_555
H17 Cl1 3.18(4) no . .
H17 O2 3.01(4) no . .
H17 O4 2.51(4) no . .
H17 O5 3.59(4) no . .
H17 C6 3.57(4) no . 1_565
H17 C28 3.53(4) no . .
H17 H6 3.01(5) no . 1_565
H17 H7 3.38(5) no . 1_565
H17 H27 3.58(5) no . .
H17 H28B 3.4014 no . .
H17 H28C 2.9307 no . .
H18 O7 3.16(5) no . 4_554
H18 O8 3.51(5) no . 4_554
H18 C27 3.23(5) no . .
H18 C28 3.30(5) no . .
H18 H27 2.56(6) no . .
H18 H28B 3.0760 no . .
H18 H28C 3.0804 no . .
H18 H31A 3.5438 no . .
H19 O8 2.87(5) no . 4_554
H19 H7 3.37(6) no . 1_565
H20 Cl2 3.31(4) no . 2_656
H20 O8 2.82(4) no . 2_656
H20 O9 2.93(4) no . 2_656
H20 C16 3.38(4) no . 1_565
H20 C17 3.28(4) no . 1_565
H20 H14 3.06(6) no . 1_565
H20 H15 2.95(6) no . 1_565
H20 H32B 3.3817 no . 4_565
H21 Cl2 3.20(4) no . 2_656
H21 O6 2.63(4) no . 2_656
H21 O8 3.00(4) no . 2_656
H21 O9 3.22(4) no . .
H21 O9 3.48(4) no . 2_656
H21 C13 3.52(5) no . 4_555
H21 C14 3.49(4) no . 4_555
H21 C15 3.59(4) no . 3_656
H21 H11 2.95(6) no . 4_555
H21 H12 2.84(6) no . 4_555
H21 H13 2.87(6) no . 3_656
H21 H32A 3.5910 no . 3_666
H22 Cl2 2.99(3) no . .
H22 O5 3.42(3) no . .
H22 O6 3.08(3) no . .
H22 O7 2.63(3) no . .
H22 O9 2.72(3) no . .
H22 C15 3.49(3) no . 3_656
H22 H11 3.00(5) no . 4_555
H22 H13 2.65(6) no . 3_656
H23 O2 2.82(4) no . .
H23 O7 3.02(4) no . .
H23 O10 1.80(5) no . 4_555
H23 O11 3.48(4) no . 4_555
H23 C27 2.66(5) no . 4_555
H23 H4 3.48(6) no . 3_556
H23 H25 2.08(7) no . 4_555
H23 H26 2.97(6) no . 4_555
H23 H27 2.44(6) no . 4_555
H23 H31A 3.4204 no . 4_555
H23 H32C 3.2389 no . 4_555
H24 Cl2 2.97(4) no . .
H24 O2 3.22(4) no . .
H24 O5 3.48(4) no . .
H24 O6 2.94(4) no . .
H24 O7 1.93(4) no . .
H24 O10 2.86(4) no . 4_555
H24 C27 3.32(5) no . 4_555
H24 H25 3.08(7) no . 4_555
H24 H27 2.72(6) no . 4_555
H24 H31A 3.3092 no . 4_555
H24 H32C 3.3248 no . 4_555
H25 O1 2.87(5) no . 4_554
H25 O11 1.94(5) no . .
H25 C7 3.51(5) no . 4_554
H25 C8 3.22(5) no . 4_554
H25 C29 2.97(5) no . .
H25 C30 3.01(5) no . .
H25 C31 2.92(5) no . .
H25 H3 3.07(6) no . 2_555
H25 H4 3.48(6) no . 2_555
H25 H7 3.58(7) no . 4_554
H25 H8 3.11(7) no . 4_554
H25 H23 2.08(7) no . 4_554
H25 H24 3.08(7) no . 4_554
H25 H29A 3.5594 no . .
H25 H30A 2.8923 no . .
H25 H30B 2.7311 no . .
H25 H31A 2.9128 no . .
H25 H32C 3.2661 no . .
H26 Cl1 3.28(4) no . 4_554
H26 O2 3.03(4) no . 4_554
H26 O3 2.60(4) no . 4_554
H26 C4 3.19(4) no . 2_555
H26 C30 3.29(4) no . 2_545
H26 H2 2.93(6) no . .
H26 H3 3.40(5) no . 2_555
H26 H4 2.50(5) no . 2_555
H26 H23 2.97(6) no . 4_554
H26 H30A 2.9741 no . 2_545
H26 H30C 2.8124 no . 2_545
H27 O1 3.00(5) no . 4_554
H27 O3 3.51(4) no . 4_554
H27 O7 2.93(5) no . 4_554
H27 O11 3.45(4) no . .
H27 C11 3.46(4) no . .
H27 C21 3.33(4) no . .
H27 H2 3.06(6) no . .
H27 H9 2.95(6) no . .
H27 H10 3.50(6) no . .
H27 H17 3.58(5) no . .
H27 H18 2.56(6) no . .
H27 H23 2.44(6) no . 4_554
H27 H24 2.72(6) no . 4_554
H27 H31A 3.2058 no . .
H28A O3 2.7179 no . 3_566
H28A O4 3.4769 no . 3_566
H28A C5 3.4506 no . 1_565
H28A C30 3.4955 no . .
H28A C30 3.3662 no . 2_545
H28A H3 3.0464 no . 2_555
H28A H5 3.1190 no . 1_565
H28A H30A 2.6402 no . .
H28A H30B 3.5703 no . 2_545
H28A H30C 2.4732 no . 2_545
H28B O11 2.7777 no . .
H28B C5 3.0284 no . 1_565
H28B C6 3.0027 no . 1_565
H28B C29 3.4314 no . .
H28B C30 3.5226 no . .
H28B C31 3.5428 no . .
H28B H5 3.1188 no . 1_565
H28B H6 3.0331 no . 1_565
H28B H17 3.4014 no . .
H28B H18 3.0760 no . .
H28B H29B 3.4236 no . .
H28B H30A 2.8386 no . .
H28B H31A 3.3372 no . .
H28C C1 3.1366 no . .
H28C C5 3.5284 no . 1_565
H28C C6 3.3163 no . 1_565
H28C C21 3.3952 no . .
H28C C30 3.5457 no . 2_545
H28C H1 2.8464 no . .
H28C H2 2.6287 no . .
H28C H5 3.3536 no . 1_565
H28C H6 2.8818 no . 1_565
H28C H17 2.9307 no . .
H28C H18 3.0804 no . .
H28C H30B 3.3635 no . 2_545
H28C H30C 2.9667 no . 2_545
H29A Cl1 3.1990 no . 4_564
H29A O3 3.4263 no . 4_564
H29A O4 2.9891 no . 4_564
H29A O5 2.7517 no . 4_564
H29A H7 2.9911 no . 4_554
H29A H10 3.2260 no . 1_565
H29A H25 3.5594 no . .
H29B N2 3.2742 no . 1_565
H29B C2 3.3623 no . 1_565
H29B C3 3.3917 no . 1_565
H29B C4 3.2965 no . 1_565
H29B C9 3.0962 no . 1_565
H29B C10 3.1318 no . 1_565
H29B H10 3.1339 no . 1_565
H29B H28B 3.4236 no . .
H30A O3 3.0765 no . 3_566
H30A O10 3.4033 no . .
H30A C4 3.1424 no . 1_565
H30A C5 3.5616 no . 1_565
H30A C10 3.3835 no . 1_565
H30A C28 3.1489 no . .
H30A H3 3.2538 no . 2_555
H30A H4 3.0991 no . 1_565
H30A H5 3.4664 no . 1_565
H30A H25 2.8923 no . .
H30A H26 2.9741 no . 2_555
H30A H28A 2.6402 no . .
H30A H28B 2.8386 no . .
H30B O4 3.1985 no . 4_564
H30B O10 3.3181 no . .
H30B C6 2.9891 no . 4_554
H30B C7 2.9360 no . 4_554
H30B H3 2.9684 no . 2_555
H30B H6 3.0272 no . 4_554
H30B H7 2.8839 no . 4_554
H30B H25 2.7311 no . .
H30B H28A 3.5703 no . 2_555
H30B H28C 3.3635 no . 2_555
H30C Cl1 3.4571 no . 4_564
H30C O3 2.9311 no . 4_564
H30C O4 3.0676 no . 4_564
H30C C3 3.2273 no . 1_565
H30C C4 3.1761 no . 1_565
H30C C27 3.3805 no . 2_555
H30C C28 3.0322 no . 2_555
H30C H3 3.2371 no . 1_565
H30C H4 3.2570 no . 1_565
H30C H26 2.8124 no . 2_555
H30C H28A 2.4732 no . 2_555
H30C H28C 2.9667 no . 2_555
H31A Cl2 3.3209 no . 4_554
H31A O6 3.2470 no . 4_554
H31A O7 3.1111 no . 4_554
H31A O8 3.1741 no . 4_554
H31A O10 3.4017 no . .
H31A H18 3.5438 no . .
H31A H23 3.4204 no . 4_554
H31A H24 3.3092 no . 4_554
H31A H25 2.9128 no . .
H31A H27 3.2058 no . .
H31A H28B 3.3372 no . .
H31B C13 3.4413 no . 1_565
H31B C14 3.1779 no . 1_565
H31B C19 3.4638 no . 1_565
H31B C20 3.1602 no . 1_565
H31B H12 3.5660 no . 1_565
H32A O6 3.0128 no . 4_554
H32A O9 3.3736 no . 3_666
H32A C14 3.1346 no . 1_565
H32A C20 3.5857 no . 1_565
H32A H12 2.8345 no . 1_565
H32A H13 3.3523 no . 1_565
H32A H15 2.9113 no . 4_554
H32A H16 3.5795 no . 4_554
H32A H21 3.5910 no . 3_666
H32B C13 3.2824 no . 1_565
H32B C14 3.1634 no . 1_565
H32B C24 3.4088 no . 4_564
H32B H7 3.0894 no . 4_554
H32B H11 3.2168 no . 1_565
H32B H12 3.0367 no . 1_565
H32B H20 3.3817 no . 4_564
H32C O1 3.2531 no . 4_554
H32C O6 3.3171 no . 4_554
H32C C7 3.4451 no . 4_554
H32C C8 3.3444 no . 4_554
H32C C17 3.3489 no . 4_554
H32C C18 3.2335 no . 4_554
H32C H7 2.8945 no . 4_554
H32C H8 2.7236 no . 4_554
H32C H15 2.9135 no . 4_554
H32C H16 2.7060 no . 4_554
H32C H23 3.2389 no . 4_554
H32C H24 3.3248 no . 4_554
H32C H25 3.2661 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H23 O10 . . 4_555 2.633(3) 0.843 1.80(5) 172(4) no
O1 H24 O7 . . . 2.748(4) 0.816 1.93(4) 176(4) no
O10 H25 O11 . . . 2.710(4) 0.804 1.94(5) 161(5) 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 995637'
#######################################################################
#
#                 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_BQPA-Cd(ClO4)2-131213

_audit_creation_method           SHELXL-97


_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52 Cd Cl2 N8 O10'
_chemical_formula_weight         1156.34

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.7763(9)
_cell_length_b                   22.3239(11)
_cell_length_c                   19.8033(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.369(4)
_cell_angle_gamma                90.00
_cell_volume                     5121.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_T_max  0.8896

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25152
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5877
_reflns_number_gt                5523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+8.1542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5877
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.227769(10) 0.2500 0.02938(9) Uani 1 2 d S . .
N1 N 0.15820(16) 0.20285(8) 0.19014(10) 0.0309(4) Uani 1 1 d . . .
N2 N 0.13606(16) 0.31207(8) 0.25677(9) 0.0297(4) Uani 1 1 d . . .
N3 N -0.07342(17) 0.20333(9) 0.13547(10) 0.0326(4) Uani 1 1 d . . .
N4 N 0.16333(17) 0.10658(9) 0.28345(10) 0.0342(4) Uani 1 1 d . . .
C1 C 0.1793(2) 0.25997(11) 0.15633(12) 0.0342(5) Uani 1 1 d . . .
H1 H 0.1156 0.2667 0.1170 0.041 Uiso 1 1 calc R . .
H2 H 0.2517 0.2564 0.1379 0.041 Uiso 1 1 calc R . .
C2 C 0.18811(18) 0.31324(10) 0.20295(11) 0.0304(4) Uani 1 1 d . . .
C3 C 0.2462(2) 0.36429(11) 0.18416(13) 0.0391(5) Uani 1 1 d . . .
H3 H 0.2819 0.3633 0.1448 0.047 Uiso 1 1 calc R . .
C4 C 0.2505(2) 0.41453(11) 0.22245(14) 0.0433(6) Uani 1 1 d . . .
H4 H 0.2896 0.4490 0.2102 0.052 Uiso 1 1 calc R . .
C5 C 0.1962(3) 0.46720(12) 0.32236(15) 0.0485(6) Uani 1 1 d . . .
H5 H 0.2335 0.5028 0.3116 0.058 Uiso 1 1 calc R . .
C6 C 0.1420(3) 0.46600(12) 0.37819(15) 0.0491(6) Uani 1 1 d . . .
H6 H 0.1416 0.5007 0.4059 0.059 Uiso 1 1 calc R . .
C7 C 0.0874(2) 0.41370(12) 0.39429(14) 0.0438(6) Uani 1 1 d . . .
H7 H 0.0500 0.4133 0.4330 0.053 Uiso 1 1 calc R . .
C8 C 0.0868(2) 0.36305(11) 0.35526(12) 0.0362(5) Uani 1 1 d . . .
H8 H 0.0504 0.3277 0.3676 0.043 Uiso 1 1 calc R . .
C9 C 0.14010(19) 0.36297(10) 0.29683(11) 0.0308(4) Uani 1 1 d . . .
C10 C 0.1968(2) 0.41572(11) 0.28071(13) 0.0374(5) Uani 1 1 d . . .
C11 C 0.2686(2) 0.18261(11) 0.23110(13) 0.0363(5) Uani 1 1 d . . .
H9 H 0.3045 0.2170 0.2585 0.044 Uiso 1 1 calc R . .
H10 H 0.3205 0.1712 0.1991 0.044 Uiso 1 1 calc R . .
C12 C 0.2631(2) 0.13114(11) 0.27903(13) 0.0358(5) Uani 1 1 d . . .
C13 C 0.3698(2) 0.11388(12) 0.32074(15) 0.0460(6) Uani 1 1 d . . .
H11 H 0.4400 0.1321 0.3144 0.055 Uiso 1 1 calc R . .
C14 C 0.3698(2) 0.07138(13) 0.36936(16) 0.0497(7) Uani 1 1 d . . .
H12 H 0.4401 0.0596 0.3977 0.060 Uiso 1 1 calc R . .
C15 C 0.2572(3) 0.00074(13) 0.42762(15) 0.0554(7) Uani 1 1 d . . .
H13 H 0.3251 -0.0113 0.4581 0.066 Uiso 1 1 calc R . .
C16 C 0.1547(3) -0.02460(14) 0.43296(16) 0.0570(8) Uani 1 1 d . . .
H14 H 0.1510 -0.0539 0.4673 0.068 Uiso 1 1 calc R . .
C17 C 0.0534(3) -0.00744(13) 0.38743(16) 0.0526(7) Uani 1 1 d . . .
H15 H -0.0182 -0.0256 0.3910 0.063 Uiso 1 1 calc R . .
C18 C 0.0573(2) 0.03512(11) 0.33821(14) 0.0419(5) Uani 1 1 d . . .
H16 H -0.0113 0.0462 0.3078 0.050 Uiso 1 1 calc R . .
C19 C 0.1632(2) 0.06271(10) 0.33248(13) 0.0371(5) Uani 1 1 d . . .
C20 C 0.2649(2) 0.04478(11) 0.37755(14) 0.0441(6) Uani 1 1 d . . .
C21 C 0.1161(2) 0.15860(11) 0.13603(12) 0.0352(5) Uani 1 1 d . . .
H17 H 0.1212 0.1180 0.1565 0.042 Uiso 1 1 calc R . .
H18 H 0.1665 0.1596 0.1010 0.042 Uiso 1 1 calc R . .
C22 C -0.0066(2) 0.17054(11) 0.10184(12) 0.0346(5) Uani 1 1 d . . .
C23 C -0.0487(3) 0.14616(13) 0.03763(14) 0.0467(6) Uani 1 1 d . . .
H19 H 0.0010 0.1246 0.0136 0.056 Uiso 1 1 calc R . .
C24 C -0.1636(3) 0.15368(14) 0.00934(15) 0.0534(7) Uani 1 1 d . . .
H20 H -0.1946 0.1362 -0.0338 0.064 Uiso 1 1 calc R . .
C25 C -0.2329(2) 0.18683(12) 0.04419(14) 0.0456(6) Uani 1 1 d . . .
H21 H -0.3124 0.1923 0.0258 0.055 Uiso 1 1 calc R . .
C26 C -0.1847(2) 0.21189(11) 0.10634(13) 0.0376(5) Uani 1 1 d . . .
H22 H -0.2317 0.2361 0.1295 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.37206(5) 0.15966(3) 0.02369(3) 0.03887(14) Uani 1 1 d . . .
O1 O 0.25798(18) 0.17186(10) -0.01240(11) 0.0546(5) Uani 1 1 d . . .
O2 O 0.3908(2) 0.18691(16) 0.08960(13) 0.0868(10) Uani 1 1 d . . .
O3 O 0.3898(3) 0.09810(12) 0.0301(2) 0.1264(17) Uani 1 1 d . . .
O4 O 0.4563(2) 0.18382(17) -0.01183(14) 0.0894(10) Uani 1 1 d . . .
O5 O 0.5795(3) 0.26711(13) 0.1382(2) 0.0961(12) Uani 1 1 d . . .
H23 H 0.5298 0.2406 0.1251 0.144 Uiso 1 1 calc R . .
C27 C 0.5268(3) 0.3187(2) 0.1475(2) 0.0760(11) Uani 1 1 d . . .
H24 H 0.4809 0.3136 0.1838 0.114 Uiso 1 1 calc R . .
H25 H 0.4759 0.3302 0.1047 0.114 Uiso 1 1 calc R . .
H26 H 0.5847 0.3500 0.1608 0.114 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.3416(19) . ?
Cd1 N3 2.3416(19) 2 ?
Cd1 N1 2.4455(18) . ?
Cd1 N1 2.4455(18) 2 ?
Cd1 N2 2.4596(18) . ?
Cd1 N2 2.4596(18) 2 ?
N1 C11 1.474(3) . ?
N1 C21 1.476(3) . ?
N1 C1 1.482(3) . ?
N2 C2 1.322(3) . ?
N2 C9 1.382(3) . ?
N3 C22 1.337(3) . ?
N3 C26 1.347(3) . ?
N4 C12 1.314(3) . ?
N4 C19 1.379(3) . ?
C1 C2 1.498(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.413(3) . ?
C3 C4 1.350(4) . ?
C3 H3 0.9500 . ?
C4 C10 1.412(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(4) . ?
C5 C10 1.415(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C11 C12 1.499(4) . ?
C11 H9 0.9900 . ?
C11 H10 0.9900 . ?
C12 C13 1.426(3) . ?
C13 C14 1.352(4) . ?
C13 H11 0.9500 . ?
C14 C20 1.407(4) . ?
C14 H12 0.9500 . ?
C15 C16 1.354(5) . ?
C15 C20 1.411(4) . ?
C15 H13 0.9500 . ?
C16 C17 1.413(5) . ?
C16 H14 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H15 0.9500 . ?
C18 C19 1.414(4) . ?
C18 H16 0.9500 . ?
C19 C20 1.416(4) . ?
C21 C22 1.505(3) . ?
C21 H17 0.9900 . ?
C21 H18 0.9900 . ?
C22 C23 1.390(3) . ?
C23 C24 1.378(4) . ?
C23 H19 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H20 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H21 0.9500 . ?
C26 H22 0.9500 . ?
Cl1 O3 1.392(3) . ?
Cl1 O2 1.421(2) . ?
Cl1 O4 1.422(3) . ?
Cl1 O1 1.430(2) . ?
O5 C27 1.336(5) . ?
O5 H23 0.8400 . ?
C27 H24 0.9800 . ?
C27 H25 0.9800 . ?
C27 H26 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 153.05(10) . 2 ?
N3 Cd1 N1 70.02(7) . . ?
N3 Cd1 N1 103.64(7) 2 . ?
N3 Cd1 N1 103.64(7) . 2 ?
N3 Cd1 N1 70.02(7) 2 2 ?
N1 Cd1 N1 153.70(9) . 2 ?
N3 Cd1 N2 110.76(6) . . ?
N3 Cd1 N2 90.12(7) 2 . ?
N1 Cd1 N2 69.81(6) . . ?
N1 Cd1 N2 133.89(6) 2 . ?
N3 Cd1 N2 90.12(6) . 2 ?
N3 Cd1 N2 110.76(6) 2 2 ?
N1 Cd1 N2 133.89(6) . 2 ?
N1 Cd1 N2 69.81(6) 2 2 ?
N2 Cd1 N2 80.16(9) . 2 ?
C11 N1 C21 109.99(18) . . ?
C11 N1 C1 108.05(18) . . ?
C21 N1 C1 108.02(18) . . ?
C11 N1 Cd1 118.45(14) . . ?
C21 N1 Cd1 108.59(13) . . ?
C1 N1 Cd1 103.14(13) . . ?
C2 N2 C9 118.27(19) . . ?
C2 N2 Cd1 111.30(14) . . ?
C9 N2 Cd1 127.97(14) . . ?
C22 N3 C26 118.6(2) . . ?
C22 N3 Cd1 117.53(15) . . ?
C26 N3 Cd1 122.89(16) . . ?
C12 N4 C19 117.2(2) . . ?
N1 C1 C2 113.79(19) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
N1 C1 H2 108.8 . . ?
C2 C1 H2 108.8 . . ?
H1 C1 H2 107.7 . . ?
N2 C2 C3 123.0(2) . . ?
N2 C2 C1 119.37(19) . . ?
C3 C2 C1 117.5(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C10 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C10 C4 H4 120.1 . . ?
C6 C5 C10 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C10 C5 H5 119.8 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N2 C9 C8 119.8(2) . . ?
N2 C9 C10 121.5(2) . . ?
C8 C9 C10 118.7(2) . . ?
C4 C10 C5 122.8(2) . . ?
C4 C10 C9 117.8(2) . . ?
C5 C10 C9 119.4(2) . . ?
N1 C11 C12 116.72(19) . . ?
N1 C11 H9 108.1 . . ?
C12 C11 H9 108.1 . . ?
N1 C11 H10 108.1 . . ?
C12 C11 H10 108.1 . . ?
H9 C11 H10 107.3 . . ?
N4 C12 C13 123.6(2) . . ?
N4 C12 C11 120.2(2) . . ?
C13 C12 C11 116.1(2) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H11 120.3 . . ?
C12 C13 H11 120.3 . . ?
C13 C14 C20 119.4(2) . . ?
C13 C14 H12 120.3 . . ?
C20 C14 H12 120.3 . . ?
C16 C15 C20 121.1(3) . . ?
C16 C15 H13 119.4 . . ?
C20 C15 H13 119.4 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H14 120.0 . . ?
C17 C16 H14 120.0 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H15 119.7 . . ?
C16 C17 H15 119.7 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H16 119.9 . . ?
C19 C18 H16 119.9 . . ?
N4 C19 C18 118.6(2) . . ?
N4 C19 C20 122.5(2) . . ?
C18 C19 C20 119.0(2) . . ?
C14 C20 C15 122.9(3) . . ?
C14 C20 C19 117.9(3) . . ?
C15 C20 C19 119.1(3) . . ?
N1 C21 C22 112.19(19) . . ?
N1 C21 H17 109.2 . . ?
C22 C21 H17 109.2 . . ?
N1 C21 H18 109.2 . . ?
C22 C21 H18 109.2 . . ?
H17 C21 H18 107.9 . . ?
N3 C22 C23 121.6(2) . . ?
N3 C22 C21 118.5(2) . . ?
C23 C22 C21 119.9(2) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H19 120.4 . . ?
C22 C23 H19 120.4 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H20 120.4 . . ?
C23 C24 H20 120.4 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H21 120.6 . . ?
C26 C25 H21 120.6 . . ?
N3 C26 C25 122.5(3) . . ?
N3 C26 H22 118.7 . . ?
C25 C26 H22 118.7 . . ?
O3 Cl1 O2 110.1(2) . . ?
O3 Cl1 O4 108.2(3) . . ?
O2 Cl1 O4 106.57(19) . . ?
O3 Cl1 O1 110.22(16) . . ?
O2 Cl1 O1 110.74(14) . . ?
O4 Cl1 O1 110.93(15) . . ?
C27 O5 H23 109.5 . . ?
O5 C27 H24 109.5 . . ?
O5 C27 H25 109.5 . . ?
H24 C27 H25 109.5 . . ?
O5 C27 H26 109.5 . . ?
H24 C27 H26 109.5 . . ?
H25 C27 H26 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cd1 N1 C11 -156.85(17) . . . . ?
N3 Cd1 N1 C11 -4.24(17) 2 . . . ?
N1 Cd1 N1 C11 -76.61(15) 2 . . . ?
N2 Cd1 N1 C11 80.77(16) . . . . ?
N2 Cd1 N1 C11 133.44(15) 2 . . . ?
N3 Cd1 N1 C21 -30.51(14) . . . . ?
N3 Cd1 N1 C21 122.09(15) 2 . . . ?
N1 Cd1 N1 C21 49.72(14) 2 . . . ?
N2 Cd1 N1 C21 -152.90(16) . . . . ?
N2 Cd1 N1 C21 -100.23(15) 2 . . . ?
N3 Cd1 N1 C1 83.92(14) . . . . ?
N3 Cd1 N1 C1 -123.47(14) 2 . . . ?
N1 Cd1 N1 C1 164.16(14) 2 . . . ?
N2 Cd1 N1 C1 -38.46(13) . . . . ?
N2 Cd1 N1 C1 14.21(17) 2 . . . ?
N3 Cd1 N2 C2 -29.13(17) . . . . ?
N3 Cd1 N2 C2 133.45(15) 2 . . . ?
N1 Cd1 N2 C2 28.95(14) . . . . ?
N1 Cd1 N2 C2 -164.73(14) 2 . . . ?
N2 Cd1 N2 C2 -115.49(17) 2 . . . ?
N3 Cd1 N2 C9 132.52(17) . . . . ?
N3 Cd1 N2 C9 -64.90(18) 2 . . . ?
N1 Cd1 N2 C9 -169.41(19) . . . . ?
N1 Cd1 N2 C9 -3.1(2) 2 . . . ?
N2 Cd1 N2 C9 46.15(15) 2 . . . ?
N3 Cd1 N3 C22 -59.34(16) 2 . . . ?
N1 Cd1 N3 C22 21.35(16) . . . . ?
N1 Cd1 N3 C22 -131.96(16) 2 . . . ?
N2 Cd1 N3 C22 79.30(17) . . . . ?
N2 Cd1 N3 C22 158.82(17) 2 . . . ?
N3 Cd1 N3 C26 109.18(18) 2 . . . ?
N1 Cd1 N3 C26 -170.1(2) . . . . ?
N1 Cd1 N3 C26 36.57(19) 2 . . . ?
N2 Cd1 N3 C26 -112.18(18) . . . . ?
N2 Cd1 N3 C26 -32.66(19) 2 . . . ?
C11 N1 C1 C2 -78.2(2) . . . . ?
C21 N1 C1 C2 162.81(19) . . . . ?
Cd1 N1 C1 C2 48.0(2) . . . . ?
C9 N2 C2 C3 -0.8(3) . . . . ?
Cd1 N2 C2 C3 162.78(19) . . . . ?
C9 N2 C2 C1 -176.5(2) . . . . ?
Cd1 N2 C2 C1 -12.8(3) . . . . ?
N1 C1 C2 N2 -25.7(3) . . . . ?
N1 C1 C2 C3 158.5(2) . . . . ?
N2 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C4 176.2(2) . . . . ?
C2 C3 C4 C10 -0.2(4) . . . . ?
C10 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C2 N2 C9 C8 -179.1(2) . . . . ?
Cd1 N2 C9 C8 20.3(3) . . . . ?
C2 N2 C9 C10 0.9(3) . . . . ?
Cd1 N2 C9 C10 -159.63(17) . . . . ?
C7 C8 C9 N2 -178.2(2) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C3 C4 C10 C5 -178.8(3) . . . . ?
C3 C4 C10 C9 0.3(4) . . . . ?
C6 C5 C10 C4 179.5(3) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
N2 C9 C10 C4 -0.6(3) . . . . ?
C8 C9 C10 C4 179.4(2) . . . . ?
N2 C9 C10 C5 178.5(2) . . . . ?
C8 C9 C10 C5 -1.5(4) . . . . ?
C21 N1 C11 C12 -72.4(2) . . . . ?
C1 N1 C11 C12 169.91(19) . . . . ?
Cd1 N1 C11 C12 53.3(2) . . . . ?
C19 N4 C12 C13 1.5(3) . . . . ?
C19 N4 C12 C11 -174.8(2) . . . . ?
N1 C11 C12 N4 -0.5(3) . . . . ?
N1 C11 C12 C13 -177.1(2) . . . . ?
N4 C12 C13 C14 -2.3(4) . . . . ?
C11 C12 C13 C14 174.2(2) . . . . ?
C12 C13 C14 C20 0.4(4) . . . . ?
C20 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C12 N4 C19 C18 -179.6(2) . . . . ?
C12 N4 C19 C20 1.0(3) . . . . ?
C17 C18 C19 N4 -178.3(2) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C13 C14 C20 C15 -179.1(3) . . . . ?
C13 C14 C20 C19 1.9(4) . . . . ?
C16 C15 C20 C14 -178.7(3) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
N4 C19 C20 C14 -2.7(4) . . . . ?
C18 C19 C20 C14 177.9(2) . . . . ?
N4 C19 C20 C15 178.3(2) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
C11 N1 C21 C22 168.60(19) . . . . ?
C1 N1 C21 C22 -73.7(2) . . . . ?
Cd1 N1 C21 C22 37.5(2) . . . . ?
C26 N3 C22 C23 1.0(4) . . . . ?
Cd1 N3 C22 C23 170.0(2) . . . . ?
C26 N3 C22 C21 -177.1(2) . . . . ?
Cd1 N3 C22 C21 -8.1(3) . . . . ?
N1 C21 C22 N3 -21.5(3) . . . . ?
N1 C21 C22 C23 160.3(2) . . . . ?
N3 C22 C23 C24 -3.0(4) . . . . ?
C21 C22 C23 C24 175.1(3) . . . . ?
C22 C23 C24 C25 2.2(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C22 N3 C26 C25 1.8(4) . . . . ?
Cd1 N3 C26 C25 -166.60(19) . . . . ?
C24 C25 C26 N3 -2.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 995638'
#######################################################################
#
#                 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_TQA-Cd(ClO4)2-130903-2

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

_chemical_formula_sum            'C34 H30 Cd Cl2 N6 O8'
_chemical_formula_moiety         'C34 H30 Cd Cl2 N6 O8'
_chemical_formula_weight         833.96
_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                   11.8771(2)
_cell_length_b                   16.5181(2)
_cell_length_c                   18.7271(4)
_cell_angle_alpha                81.242(5)
_cell_angle_beta                 81.562(5)
_cell_angle_gamma                74.409(5)
_cell_volume                     3475.90(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7484
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688.00
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.881

#==============================================================================
# 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            34566
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_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             15647
_reflns_number_gt                13208
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1367
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15647
_refine_ls_number_parameters     943
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0626P)²+4.3923P] 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          0.003
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.230
_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)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
Cd1 Cd 0.396958(19) 1.205506(13) 0.767802(12) 0.02930(8) Uani 1.0 2 d . . .
Cd2 Cd 0.10640(2) 0.805768(14) 0.720323(13) 0.03418(8) Uani 1.0 2 d . . .
Cl1 Cl 0.52773(8) 0.98639(5) 0.75346(5) 0.0422(2) Uani 1.0 2 d . . .
Cl2 Cl -0.06680(8) 1.01177(5) 0.75619(5) 0.0451(2) Uani 1.0 2 d . . .
Cl3 Cl 0.07557(7) 1.31648(6) 0.56419(5) 0.03947(18) Uani 1.0 2 d . . .
Cl4 Cl 0.42269(8) 0.68904(6) 0.93908(5) 0.04174(19) Uani 1.0 2 d . . .
O1 O 0.5320(3) 1.07334(18) 0.73627(18) 0.0382(7) Uani 0.8000 2 d . . 1
O2 O 0.4130(3) 0.97976(19) 0.73979(19) 0.0653(9) Uani 1.0 2 d . . .
O3 O 0.5389(4) 0.9612(3) 0.8302(2) 0.0591(10) Uani 0.8000 2 d . . 1
O4 O 0.6133(3) 0.9353(3) 0.7095(3) 0.0553(10) Uani 0.8000 2 d . . 1
O5 O -0.0040(3) 0.95415(19) 0.70363(17) 0.0386(7) Uani 0.8000 2 d . . 1
O6 O -0.1761(4) 0.9889(3) 0.7868(3) 0.0797(14) Uani 0.8000 2 d . . 1
O7 O 0.0019(5) 1.0032(4) 0.8118(3) 0.131(2) Uani 1.0 2 d . . .
O8 O -0.0934(5) 1.0939(2) 0.7217(3) 0.0784(15) Uani 0.8000 2 d . . 1
O9 O 0.1601(3) 1.2533(2) 0.52659(18) 0.0613(8) Uani 1.0 2 d . . .
O10 O 0.0254(3) 1.2784(2) 0.63067(16) 0.0617(8) Uani 1.0 2 d . . .
O11 O 0.1331(3) 1.3758(2) 0.58063(17) 0.0654(9) Uani 1.0 2 d . . .
O12 O -0.0157(3) 1.3583(3) 0.51934(16) 0.0642(9) Uani 1.0 2 d . . .
O13 O 0.5243(3) 0.6535(3) 0.97613(17) 0.0741(10) Uani 1.0 2 d . . .
O14 O 0.3360(3) 0.7431(3) 0.98497(18) 0.0652(9) Uani 1.0 2 d . . .
O15 O 0.4557(3) 0.7355(2) 0.87211(17) 0.0669(9) Uani 1.0 2 d . . .
O16 O 0.3754(4) 0.6243(3) 0.9240(2) 0.0861(12) Uani 1.0 2 d . . .
O17 O 0.5018(14) 1.0602(10) 0.7885(9) 0.058(4) Uiso 0.2000 2 d . . 2
O18 O 0.5933(16) 0.9189(12) 0.7922(11) 0.071(5) Uiso 0.2000 2 d . . 2
O19 O 0.639(3) 1.0129(17) 0.7039(15) 0.116(8) Uiso 0.2000 2 d . . 2
O20 O -0.049(5) 1.050(4) 0.682(3) 0.24(2) Uiso 0.2000 2 d . . 2
O21 O -0.033(3) 0.9347(18) 0.7477(16) 0.112(8) Uiso 0.2000 2 d . . 2
O22 O -0.138(5) 1.075(4) 0.797(4) 0.27(3) Uiso 0.2000 2 d . . 2
N1 N 0.5409(3) 1.21707(17) 0.83566(15) 0.0333(6) Uani 1.0 2 d . . .
N2 N 0.3422(3) 1.15339(17) 0.88850(15) 0.0369(6) Uani 1.0 2 d . . .
N3 N 0.3177(3) 1.33727(15) 0.80851(13) 0.0284(5) Uani 1.0 2 d . . .
N4 N 0.5422(3) 1.25142(16) 0.68481(14) 0.0302(6) Uani 1.0 2 d . . .
N5 N 0.2829(3) 1.16751(18) 0.70000(16) 0.0375(7) Uani 1.0 2 d . . .
N6 N -0.0338(3) 0.78917(19) 0.65308(18) 0.0427(7) Uani 1.0 2 d . . .
N7 N 0.1684(3) 0.84956(19) 0.59713(17) 0.0429(7) Uani 1.0 2 d . . .
N8 N 0.1839(3) 0.66935(16) 0.69016(14) 0.0314(6) Uani 1.0 2 d . . .
N9 N -0.0437(3) 0.76432(17) 0.80441(16) 0.0372(7) Uani 1.0 2 d . . .
N10 N 0.2131(3) 0.84862(18) 0.78854(17) 0.0405(7) Uani 1.0 2 d . . .
N11 N 0.2402(4) 0.6219(4) 1.1750(3) 0.0871(15) Uani 1.0 2 d . . .
N12 N 0.2574(4) 0.3711(4) 1.3245(3) 0.0891(16) Uani 1.0 2 d . . .
C1 C 0.5440(4) 1.1529(3) 0.8992(2) 0.0462(9) Uani 1.0 2 d . . .
C2 C 0.4246(4) 1.1406(3) 0.93166(19) 0.0411(8) Uani 1.0 2 d . . .
C3 C 0.4079(4) 1.1113(3) 1.0063(2) 0.0481(9) Uani 1.0 2 d . . .
C4 C 0.3042(4) 1.0936(3) 1.0349(2) 0.0481(9) Uani 1.0 2 d . . .
C5 C 0.1004(4) 1.0921(3) 1.0169(3) 0.0519(10) Uani 1.0 2 d . . .
C6 C 0.0150(4) 1.1095(3) 0.9715(3) 0.0577(11) Uani 1.0 2 d . . .
C7 C 0.0360(4) 1.1425(3) 0.8984(3) 0.0516(10) Uani 1.0 2 d . . .
C8 C 0.1428(4) 1.1573(3) 0.8721(2) 0.0445(9) Uani 1.0 2 d . . .
C9 C 0.2336(4) 1.1392(2) 0.91692(18) 0.0371(7) Uani 1.0 2 d . . .
C10 C 0.2125(4) 1.1071(2) 0.9907(2) 0.0440(9) Uani 1.0 2 d . . .
C11 C 0.5105(3) 1.3045(3) 0.8552(2) 0.0397(8) Uani 1.0 2 d . . .
C12 C 0.3871(3) 1.35832(19) 0.84742(16) 0.0305(6) Uani 1.0 2 d . . .
C13 C 0.3540(3) 1.4345(2) 0.87983(18) 0.0371(7) Uani 1.0 2 d . . .
C14 C 0.2471(3) 1.4878(2) 0.87201(19) 0.0380(8) Uani 1.0 2 d . . .
C15 C 0.0535(4) 1.5177(2) 0.8238(2) 0.0406(8) Uani 1.0 2 d . . .
C16 C -0.0188(4) 1.4944(3) 0.7850(2) 0.0425(8) Uani 1.0 2 d . . .
C17 C 0.0203(3) 1.4185(2) 0.75315(18) 0.0375(7) Uani 1.0 2 d . . .
C18 C 0.1315(3) 1.3678(2) 0.76049(17) 0.0331(7) Uani 1.0 2 d . . .
C19 C 0.2066(3) 1.39062(19) 0.80082(16) 0.0289(6) Uani 1.0 2 d . . .
C20 C 0.1682(3) 1.46653(19) 0.83274(17) 0.0339(7) Uani 1.0 2 d . . .
C21 C 0.6539(3) 1.2001(3) 0.78852(19) 0.0368(7) Uani 1.0 2 d . . .
C22 C 0.6420(3) 1.2436(2) 0.71208(18) 0.0332(7) Uani 1.0 2 d . . .
C23 C 0.7394(3) 1.2689(3) 0.6712(2) 0.0419(8) Uani 1.0 2 d . . .
C24 C 0.7324(3) 1.3005(3) 0.6003(2) 0.0429(8) Uani 1.0 2 d . . .
C25 C 0.6161(4) 1.3389(3) 0.4948(2) 0.0462(9) Uani 1.0 2 d . . .
C26 C 0.5148(4) 1.3449(3) 0.4666(2) 0.0487(9) Uani 1.0 2 d . . .
C27 C 0.4202(4) 1.3220(3) 0.51098(19) 0.0410(8) Uani 1.0 2 d . . .
C28 C 0.4282(3) 1.2930(2) 0.58317(18) 0.0340(7) Uani 1.0 2 d . . .
C29 C 0.5336(3) 1.28417(19) 0.61291(17) 0.0304(7) Uani 1.0 2 d . . .
C30 C 0.6293(3) 1.3088(2) 0.56817(19) 0.0360(7) Uani 1.0 2 d . . .
C31 C 0.2465(3) 1.1274(3) 0.6702(2) 0.0387(8) Uani 1.0 2 d . . .
C32 C 0.1986(5) 1.0757(3) 0.6334(3) 0.0677(14) Uani 1.0 2 d . . .
C33 C -0.0305(4) 0.8456(3) 0.5837(3) 0.0571(11) Uani 1.0 2 d . . .
C34 C 0.0891(4) 0.8577(3) 0.5528(3) 0.0502(10) Uani 1.0 2 d . . .
C35 C 0.1089(5) 0.8831(3) 0.4770(3) 0.0617(12) Uani 1.0 2 d . . .
C36 C 0.2127(5) 0.9012(3) 0.4495(3) 0.0622(12) Uani 1.0 2 d . . .
C37 C 0.4126(5) 0.9071(3) 0.4686(3) 0.0654(13) Uani 1.0 2 d . . .
C38 C 0.4956(5) 0.8944(3) 0.5145(3) 0.0703(14) Uani 1.0 2 d . . .
C39 C 0.4708(5) 0.8681(3) 0.5885(3) 0.0617(12) Uani 1.0 2 d . . .
C40 C 0.3634(4) 0.8535(3) 0.6147(3) 0.0501(9) Uani 1.0 2 d . . .
C41 C 0.2763(4) 0.8652(3) 0.5687(2) 0.0452(9) Uani 1.0 2 d . . .
C42 C 0.3012(5) 0.8917(3) 0.4940(3) 0.0553(11) Uani 1.0 2 d . . .
C43 C -0.0065(4) 0.6983(3) 0.6424(3) 0.0461(9) Uani 1.0 2 d . . .
C44 C 0.1155(3) 0.6449(2) 0.65321(18) 0.0340(7) Uani 1.0 2 d . . .
C45 C 0.1491(4) 0.5651(2) 0.62580(18) 0.0374(8) Uani 1.0 2 d . . .
C46 C 0.2550(4) 0.5123(2) 0.63695(19) 0.0393(8) Uani 1.0 2 d . . .
C47 C 0.4461(4) 0.4871(2) 0.68700(19) 0.0417(8) Uani 1.0 2 d . . .
C48 C 0.5180(4) 0.5140(3) 0.7234(2) 0.0432(8) Uani 1.0 2 d . . .
C49 C 0.4777(3) 0.5926(2) 0.75090(18) 0.0379(8) Uani 1.0 2 d . . .
C50 C 0.3677(3) 0.6429(2) 0.74058(17) 0.0336(7) Uani 1.0 2 d . . .
C51 C 0.2935(3) 0.61676(19) 0.70186(17) 0.0316(7) Uani 1.0 2 d . . .
C52 C 0.3325(3) 0.53697(19) 0.67513(17) 0.0336(7) Uani 1.0 2 d . . .
C53 C -0.1485(3) 0.8125(3) 0.6977(3) 0.0499(10) Uani 1.0 2 d . . .
C54 C -0.1422(3) 0.7741(3) 0.7756(3) 0.0456(9) Uani 1.0 2 d . . .
C55 C -0.2425(4) 0.7530(3) 0.8157(3) 0.0567(12) Uani 1.0 2 d . . .
C56 C -0.2387(4) 0.7209(3) 0.8863(3) 0.0587(12) Uani 1.0 2 d . . .
C57 C -0.1239(4) 0.6755(3) 0.9928(3) 0.0570(11) Uani 1.0 2 d . . .
C58 C -0.0217(4) 0.6646(3) 1.0222(3) 0.0557(11) Uani 1.0 2 d . . .
C59 C 0.0760(4) 0.6861(3) 0.9787(3) 0.0469(9) Uani 1.0 2 d . . .
C60 C 0.0684(3) 0.7182(2) 0.9068(2) 0.0394(8) Uani 1.0 2 d . . .
C61 C -0.0371(3) 0.7315(2) 0.8760(2) 0.0382(8) Uani 1.0 2 d . . .
C62 C -0.1347(4) 0.7087(3) 0.9193(3) 0.0473(9) Uani 1.0 2 d . . .
C63 C 0.2384(3) 0.8820(2) 0.8300(2) 0.0386(8) Uani 1.0 2 d . . .
C64 C 0.2676(4) 0.9244(3) 0.8848(3) 0.0556(11) Uani 1.0 2 d . . .
C65 C 0.2640(4) 0.5738(4) 1.1348(3) 0.0616(12) Uani 1.0 2 d . . .
C66 C 0.2944(6) 0.5109(4) 1.0854(4) 0.0924(19) Uani 1.0 2 d . . .
C67 C 0.2311(4) 0.4221(4) 1.3612(3) 0.0598(11) Uani 1.0 2 d . . .
C68 C 0.1984(6) 0.4869(4) 1.4089(4) 0.0843(17) Uani 1.0 2 d . . .
H1A H 0.5809 1.1694 0.9371 0.0554 Uiso 1.0 2 calc R . .
H1B H 0.5943 1.0983 0.8851 0.0554 Uiso 1.0 2 calc R . .
H55 H -0.3121 0.7612 0.7932 0.0680 Uiso 1.0 2 calc R . .
H3 H 0.4687 1.1039 1.0362 0.0577 Uiso 1.0 2 calc R . .
H4 H 0.2932 1.0721 1.0847 0.0577 Uiso 1.0 2 calc R . .
H5 H 0.0850 1.0700 1.0662 0.0623 Uiso 1.0 2 calc R . .
H6 H -0.0595 1.0991 0.9894 0.0692 Uiso 1.0 2 calc R . .
H7 H -0.0243 1.1546 0.8674 0.0619 Uiso 1.0 2 calc R . .
H8 H 0.1560 1.1802 0.8228 0.0534 Uiso 1.0 2 calc R . .
H35 H 0.0504 0.8873 0.4461 0.0740 Uiso 1.0 2 calc R . .
H36 H 0.2254 0.9205 0.3992 0.0747 Uiso 1.0 2 calc R . .
H11A H 0.5658 1.3346 0.8250 0.0476 Uiso 1.0 2 calc R . .
H11B H 0.5249 1.3012 0.9065 0.0476 Uiso 1.0 2 calc R . .
H37 H 0.4295 0.9265 0.4187 0.0784 Uiso 1.0 2 calc R . .
H13 H 0.4067 1.4481 0.9069 0.0445 Uiso 1.0 2 calc R . .
H14 H 0.2249 1.5395 0.8929 0.0456 Uiso 1.0 2 calc R . .
H15 H 0.0265 1.5691 0.8451 0.0487 Uiso 1.0 2 calc R . .
H16 H -0.0956 1.5294 0.7795 0.0510 Uiso 1.0 2 calc R . .
H17 H -0.0304 1.4022 0.7264 0.0450 Uiso 1.0 2 calc R . .
H18 H 0.1576 1.3170 0.7382 0.0397 Uiso 1.0 2 calc R . .
H38 H 0.5709 0.9034 0.4965 0.0843 Uiso 1.0 2 calc R . .
H40 H 0.3479 0.8352 0.6649 0.0602 Uiso 1.0 2 calc R . .
H21A H 0.6839 1.1383 0.7870 0.0441 Uiso 1.0 2 calc R . .
H21B H 0.7120 1.2198 0.8096 0.0441 Uiso 1.0 2 calc R . .
H39 H 0.5288 0.8604 0.6206 0.0740 Uiso 1.0 2 calc R . .
H23 H 0.8087 1.2637 0.6931 0.0503 Uiso 1.0 2 calc R . .
H24 H 0.7975 1.3172 0.5722 0.0514 Uiso 1.0 2 calc R . .
H25 H 0.6794 1.3555 0.4643 0.0554 Uiso 1.0 2 calc R . .
H26 H 0.5081 1.3646 0.4166 0.0584 Uiso 1.0 2 calc R . .
H27 H 0.3494 1.3266 0.4909 0.0492 Uiso 1.0 2 calc R . .
H28 H 0.3626 1.2790 0.6130 0.0408 Uiso 1.0 2 calc R . .
H56 H -0.3059 0.7066 0.9139 0.0704 Uiso 1.0 2 calc R . .
H57 H -0.1892 0.6606 1.0223 0.0684 Uiso 1.0 2 calc R . .
H58 H -0.0163 0.6425 1.0719 0.0668 Uiso 1.0 2 calc R . .
H32A H 0.1131 1.0882 0.6459 0.0812 Uiso 1.0 2 calc R . .
H32B H 0.2334 1.0158 0.6487 0.0812 Uiso 1.0 2 calc R . .
H32C H 0.2168 1.0879 0.5808 0.0812 Uiso 1.0 2 calc R . .
H33A H -0.0839 0.9017 0.5912 0.0686 Uiso 1.0 2 calc R . .
H33B H -0.0616 0.8223 0.5472 0.0686 Uiso 1.0 2 calc R . .
H59 H 0.1474 0.6783 0.9991 0.0563 Uiso 1.0 2 calc R . .
H60 H 0.1350 0.7316 0.8778 0.0473 Uiso 1.0 2 calc R . .
H43A H -0.0213 0.6952 0.5924 0.0553 Uiso 1.0 2 calc R . .
H43B H -0.0629 0.6724 0.6761 0.0553 Uiso 1.0 2 calc R . .
H45 H 0.0972 0.5491 0.5998 0.0449 Uiso 1.0 2 calc R . .
H46 H 0.2776 0.4586 0.6192 0.0472 Uiso 1.0 2 calc R . .
H47 H 0.4732 0.4335 0.6693 0.0501 Uiso 1.0 2 calc R . .
H48 H 0.5948 0.4799 0.7302 0.0519 Uiso 1.0 2 calc R . .
H49 H 0.5273 0.6110 0.7769 0.0455 Uiso 1.0 2 calc R . .
H50 H 0.3414 0.6957 0.7597 0.0403 Uiso 1.0 2 calc R . .
H53A H -0.2075 0.7931 0.6770 0.0599 Uiso 1.0 2 calc R . .
H53B H -0.1749 0.8749 0.6958 0.0599 Uiso 1.0 2 calc R . .
H64A H 0.2629 0.8902 0.9322 0.0667 Uiso 1.0 2 calc R . .
H64B H 0.2120 0.9800 0.8873 0.0667 Uiso 1.0 2 calc R . .
H64C H 0.3476 0.9316 0.8717 0.0667 Uiso 1.0 2 calc R . .
H66A H 0.2570 0.4648 1.1050 0.1109 Uiso 1.0 2 calc R . .
H66B H 0.3800 0.4884 1.0791 0.1109 Uiso 1.0 2 calc R . .
H66C H 0.2670 0.5366 1.0383 0.1109 Uiso 1.0 2 calc R . .
H68A H 0.2535 0.4737 1.4458 0.1011 Uiso 1.0 2 calc R . .
H68B H 0.1186 0.4897 1.4328 0.1011 Uiso 1.0 2 calc R . .
H68C H 0.2010 0.5416 1.3807 0.1011 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (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
Cd1 O1 2.433(3) yes . .
Cd1 O17 2.390(15) yes . .
Cd1 N1 2.337(4) yes . .
Cd1 N2 2.356(3) yes . .
Cd1 N3 2.323(3) yes . .
Cd1 N4 2.350(3) yes . .
Cd1 N5 2.246(4) yes . .
Cd2 O5 2.446(3) yes . .
Cd2 O21 2.40(3) yes . .
Cd2 N6 2.324(4) yes . .
Cd2 N7 2.381(3) yes . .
Cd2 N8 2.316(3) yes . .
Cd2 N9 2.373(3) yes . .
Cd2 N10 2.229(4) yes . .
Cl1 O1 1.436(4) yes . .
Cl1 O2 1.458(4) yes . .
Cl1 O3 1.449(4) yes . .
Cl1 O4 1.388(4) yes . .
Cl1 O17 1.411(18) yes . .
Cl1 O18 1.352(17) yes . .
Cl1 O19 1.62(3) yes . .
Cl2 O5 1.456(4) yes . .
Cl2 O6 1.461(5) yes . .
Cl2 O7 1.383(6) yes . .
Cl2 O8 1.386(4) yes . .
Cl2 O20 1.44(5) yes . .
Cl2 O21 1.25(3) yes . .
Cl2 O22 1.41(6) yes . .
Cl3 O9 1.430(3) yes . .
Cl3 O10 1.431(3) yes . .
Cl3 O11 1.427(5) yes . .
Cl3 O12 1.430(3) yes . .
Cl4 O13 1.422(4) yes . .
Cl4 O14 1.441(4) yes . .
Cl4 O15 1.428(4) yes . .
Cl4 O16 1.414(5) yes . .
O1 O17 1.003(17) yes . .
O1 O19 1.50(3) yes . .
O3 O17 1.675(16) yes . .
O3 O18 1.089(19) yes . .
O4 O18 1.52(2) yes . .
O4 O19 1.38(3) yes . .
O5 O20 1.54(5) yes . .
O5 O21 0.89(3) yes . .
O6 O22 1.65(7) yes . .
O8 O20 1.09(6) yes . .
O8 O22 1.45(6) yes . .
N1 C1 1.466(5) yes . .
N1 C11 1.481(5) yes . .
N1 C21 1.478(4) yes . .
N2 C2 1.313(6) yes . .
N2 C9 1.387(5) yes . .
N3 C12 1.319(5) yes . .
N3 C19 1.390(4) yes . .
N4 C22 1.326(5) yes . .
N4 C29 1.380(4) yes . .
N5 C31 1.129(6) yes . .
N6 C33 1.482(6) yes . .
N6 C43 1.486(6) yes . .
N6 C53 1.478(5) yes . .
N7 C34 1.312(6) yes . .
N7 C41 1.388(6) yes . .
N8 C44 1.315(5) yes . .
N8 C51 1.383(4) yes . .
N9 C54 1.321(5) yes . .
N9 C61 1.373(5) yes . .
N10 C63 1.133(6) yes . .
N11 C65 1.129(9) yes . .
N12 C67 1.120(8) yes . .
C1 C2 1.512(6) yes . .
C2 C3 1.411(5) yes . .
C3 C4 1.357(7) yes . .
C4 C10 1.413(7) yes . .
C5 C6 1.362(7) yes . .
C5 C10 1.422(7) yes . .
C6 C7 1.407(6) yes . .
C7 C8 1.363(6) yes . .
C8 C9 1.404(6) yes . .
C9 C10 1.415(5) yes . .
C11 C12 1.510(5) yes . .
C12 C13 1.416(5) yes . .
C13 C14 1.349(5) yes . .
C14 C20 1.414(6) yes . .
C15 C16 1.365(7) yes . .
C15 C20 1.415(5) yes . .
C16 C17 1.405(5) yes . .
C17 C18 1.374(5) yes . .
C18 C19 1.405(6) yes . .
C19 C20 1.407(5) yes . .
C21 C22 1.509(5) yes . .
C22 C23 1.414(5) yes . .
C23 C24 1.357(6) yes . .
C24 C30 1.408(6) yes . .
C25 C26 1.358(7) yes . .
C25 C30 1.405(6) yes . .
C26 C27 1.399(6) yes . .
C27 C28 1.372(5) yes . .
C28 C29 1.408(5) yes . .
C29 C30 1.423(5) yes . .
C31 C32 1.444(8) yes . .
C33 C34 1.506(7) yes . .
C34 C35 1.421(6) yes . .
C35 C36 1.356(8) yes . .
C36 C42 1.398(8) yes . .
C37 C38 1.357(9) yes . .
C37 C42 1.414(8) yes . .
C38 C39 1.399(8) yes . .
C39 C40 1.369(7) yes . .
C40 C41 1.398(7) yes . .
C41 C42 1.414(6) yes . .
C43 C44 1.504(5) yes . .
C44 C45 1.423(5) yes . .
C45 C46 1.348(5) yes . .
C46 C52 1.417(6) yes . .
C47 C48 1.364(7) yes . .
C47 C52 1.408(5) yes . .
C48 C49 1.405(5) yes . .
C49 C50 1.370(5) yes . .
C50 C51 1.406(6) yes . .
C51 C52 1.417(5) yes . .
C53 C54 1.504(6) yes . .
C54 C55 1.409(6) yes . .
C55 C56 1.351(8) yes . .
C56 C62 1.414(7) yes . .
C57 C58 1.363(7) yes . .
C57 C62 1.413(7) yes . .
C58 C59 1.412(6) yes . .
C59 C60 1.376(6) yes . .
C60 C61 1.407(6) yes . .
C61 C62 1.417(6) yes . .
C63 C64 1.456(7) yes . .
C65 C66 1.435(9) yes . .
C67 C68 1.435(9) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 0.980 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cd1 O17 24.0(4) yes . . .
O1 Cd1 N1 86.32(11) yes . . .
O1 Cd1 N2 95.75(10) yes . . .
O1 Cd1 N3 163.11(11) yes . . .
O1 Cd1 N4 77.10(10) yes . . .
O1 Cd1 N5 81.92(11) yes . . .
O17 Cd1 N1 79.7(5) yes . . .
O17 Cd1 N2 71.8(4) yes . . .
O17 Cd1 N3 150.4(5) yes . . .
O17 Cd1 N4 97.2(4) yes . . .
O17 Cd1 N5 88.8(5) yes . . .
N1 Cd1 N2 74.07(11) yes . . .
N1 Cd1 N3 77.38(10) yes . . .
N1 Cd1 N4 73.17(10) yes . . .
N1 Cd1 N5 168.11(10) yes . . .
N2 Cd1 N3 84.09(9) yes . . .
N2 Cd1 N4 146.83(11) yes . . .
N2 Cd1 N5 105.37(11) yes . . .
N3 Cd1 N4 93.78(9) yes . . .
N3 Cd1 N5 114.48(10) yes . . .
N4 Cd1 N5 105.57(11) yes . . .
O5 Cd2 O21 21.2(7) yes . . .
O5 Cd2 N6 82.25(12) yes . . .
O5 Cd2 N7 77.37(10) yes . . .
O5 Cd2 N8 156.36(11) yes . . .
O5 Cd2 N9 93.63(10) yes . . .
O5 Cd2 N10 85.81(11) yes . . .
O21 Cd2 N6 85.3(8) yes . . .
O21 Cd2 N7 98.5(7) yes . . .
O21 Cd2 N8 160.7(8) yes . . .
O21 Cd2 N9 74.4(7) yes . . .
O21 Cd2 N10 82.2(8) yes . . .
N6 Cd2 N7 74.40(12) yes . . .
N6 Cd2 N8 77.55(10) yes . . .
N6 Cd2 N9 72.91(11) yes . . .
N6 Cd2 N10 167.50(10) yes . . .
N7 Cd2 N8 85.42(10) yes . . .
N7 Cd2 N9 146.97(12) yes . . .
N7 Cd2 N10 106.58(12) yes . . .
N8 Cd2 N9 92.07(10) yes . . .
N8 Cd2 N10 114.90(10) yes . . .
N9 Cd2 N10 104.32(11) yes . . .
O1 Cl1 O2 108.36(18) yes . . .
O1 Cl1 O3 108.8(3) yes . . .
O1 Cl1 O4 110.8(2) yes . . .
O1 Cl1 O17 41.2(7) yes . . .
O1 Cl1 O18 133.2(10) yes . . .
O1 Cl1 O19 58.5(10) yes . . .
O2 Cl1 O3 108.0(3) yes . . .
O2 Cl1 O4 108.1(3) yes . . .
O2 Cl1 O17 104.0(7) yes . . .
O2 Cl1 O18 116.6(10) yes . . .
O2 Cl1 O19 135.3(10) yes . . .
O3 Cl1 O4 112.6(3) yes . . .
O3 Cl1 O17 71.7(7) yes . . .
O3 Cl1 O18 45.6(9) yes . . .
O3 Cl1 O19 116.7(10) yes . . .
O4 Cl1 O17 143.8(7) yes . . .
O4 Cl1 O18 67.6(8) yes . . .
O4 Cl1 O19 54.0(10) yes . . .
O17 Cl1 O18 111.9(12) yes . . .
O17 Cl1 O19 91.1(12) yes . . .
O18 Cl1 O19 95.1(12) yes . . .
O5 Cl2 O6 109.0(3) yes . . .
O5 Cl2 O7 108.9(3) yes . . .
O5 Cl2 O8 109.5(3) yes . . .
O5 Cl2 O20 64(2) yes . . .
O5 Cl2 O21 37.6(13) yes . . .
O5 Cl2 O22 170(3) yes . . .
O6 Cl2 O7 108.6(3) yes . . .
O6 Cl2 O8 109.1(3) yes . . .
O6 Cl2 O20 122(3) yes . . .
O6 Cl2 O21 82.5(13) yes . . .
O6 Cl2 O22 70(3) yes . . .
O7 Cl2 O8 111.7(4) yes . . .
O7 Cl2 O20 128(3) yes . . .
O7 Cl2 O21 93.8(14) yes . . .
O7 Cl2 O22 80(3) yes . . .
O8 Cl2 O20 45(2) yes . . .
O8 Cl2 O21 145.6(13) yes . . .
O8 Cl2 O22 63(3) yes . . .
O20 Cl2 O21 101(3) yes . . .
O20 Cl2 O22 108(3) yes . . .
O21 Cl2 O22 148(3) yes . . .
O9 Cl3 O10 110.19(19) yes . . .
O9 Cl3 O11 108.9(2) yes . . .
O9 Cl3 O12 109.4(2) yes . . .
O10 Cl3 O11 108.9(2) yes . . .
O10 Cl3 O12 109.23(18) yes . . .
O11 Cl3 O12 110.3(2) yes . . .
O13 Cl4 O14 108.6(2) yes . . .
O13 Cl4 O15 108.6(2) yes . . .
O13 Cl4 O16 110.3(3) yes . . .
O14 Cl4 O15 111.27(19) yes . . .
O14 Cl4 O16 109.0(3) yes . . .
O15 Cl4 O16 109.0(3) yes . . .
Cd1 O1 Cl1 132.86(18) yes . . .
Cd1 O1 O17 75.6(9) yes . . .
Cd1 O1 O19 160.1(11) yes . . .
Cl1 O1 O17 68.1(10) yes . . .
Cl1 O1 O19 67.0(11) yes . . .
O17 O1 O19 118.7(13) yes . . .
Cl1 O3 O17 53.1(7) yes . . .
Cl1 O3 O18 62.5(10) yes . . .
O17 O3 O18 110.1(12) yes . . .
Cl1 O4 O18 55.1(7) yes . . .
Cl1 O4 O19 71.8(11) yes . . .
O18 O4 O19 98.4(14) yes . . .
Cd2 O5 Cl2 131.15(18) yes . . .
Cd2 O5 O20 167.5(19) yes . . .
Cd2 O5 O21 76.2(17) yes . . .
Cl2 O5 O20 57.4(19) yes . . .
Cl2 O5 O21 58.9(18) yes . . .
O20 O5 O21 115(3) yes . . .
Cl2 O6 O22 53.3(19) yes . . .
Cl2 O8 O20 70(3) yes . . .
Cl2 O8 O22 59(3) yes . . .
O20 O8 O22 129(4) yes . . .
Cd1 O17 Cl1 138.2(11) yes . . .
Cd1 O17 O1 80.4(9) yes . . .
Cd1 O17 O3 158.8(9) yes . . .
Cl1 O17 O1 70.7(10) yes . . .
Cl1 O17 O3 55.2(6) yes . . .
O1 O17 O3 120.2(13) yes . . .
Cl1 O18 O3 71.9(10) yes . . .
Cl1 O18 O4 57.3(8) yes . . .
O3 O18 O4 128.4(14) yes . . .
Cl1 O19 O1 54.5(9) yes . . .
Cl1 O19 O4 54.3(11) yes . . .
O1 O19 O4 107.2(18) yes . . .
Cl2 O20 O5 58.2(19) yes . . .
Cl2 O20 O8 65(3) yes . . .
O5 O20 O8 123(4) yes . . .
Cd2 O21 Cl2 156(2) yes . . .
Cd2 O21 O5 82.6(17) yes . . .
Cl2 O21 O5 83(2) yes . . .
Cl2 O22 O6 56(3) yes . . .
Cl2 O22 O8 58(3) yes . . .
O6 O22 O8 97(4) yes . . .
Cd1 N1 C1 107.4(3) yes . . .
Cd1 N1 C11 108.2(2) yes . . .
Cd1 N1 C21 107.0(3) yes . . .
C1 N1 C11 113.0(3) yes . . .
C1 N1 C21 110.8(3) yes . . .
C11 N1 C21 110.2(3) yes . . .
Cd1 N2 C2 113.9(3) yes . . .
Cd1 N2 C9 126.7(3) yes . . .
C2 N2 C9 119.4(3) yes . . .
Cd1 N3 C12 113.14(18) yes . . .
Cd1 N3 C19 127.9(3) yes . . .
C12 N3 C19 118.8(3) yes . . .
Cd1 N4 C22 114.3(2) yes . . .
Cd1 N4 C29 127.1(3) yes . . .
C22 N4 C29 118.6(3) yes . . .
Cd1 N5 C31 161.0(3) yes . . .
Cd2 N6 C33 108.3(3) yes . . .
Cd2 N6 C43 107.8(3) yes . . .
Cd2 N6 C53 106.6(3) yes . . .
C33 N6 C43 112.8(4) yes . . .
C33 N6 C53 111.7(3) yes . . .
C43 N6 C53 109.3(3) yes . . .
Cd2 N7 C34 113.6(3) yes . . .
Cd2 N7 C41 127.6(3) yes . . .
C34 N7 C41 118.8(4) yes . . .
Cd2 N8 C44 113.01(19) yes . . .
Cd2 N8 C51 127.5(3) yes . . .
C44 N8 C51 119.3(3) yes . . .
Cd2 N9 C54 113.1(3) yes . . .
Cd2 N9 C61 127.6(3) yes . . .
C54 N9 C61 119.3(3) yes . . .
Cd2 N10 C63 161.7(3) yes . . .
N1 C1 C2 114.2(3) yes . . .
N2 C2 C1 118.7(3) yes . . .
N2 C2 C3 122.4(4) yes . . .
C1 C2 C3 118.8(4) yes . . .
C2 C3 C4 119.4(4) yes . . .
C3 C4 C10 120.2(4) yes . . .
C6 C5 C10 120.2(4) yes . . .
C5 C6 C7 120.7(5) yes . . .
C6 C7 C8 120.1(5) yes . . .
C7 C8 C9 120.9(4) yes . . .
N2 C9 C8 119.8(3) yes . . .
N2 C9 C10 120.9(4) yes . . .
C8 C9 C10 119.3(4) yes . . .
C4 C10 C5 123.7(4) yes . . .
C4 C10 C9 117.5(4) yes . . .
C5 C10 C9 118.8(4) yes . . .
N1 C11 C12 118.0(4) yes . . .
N3 C12 C11 121.1(3) yes . . .
N3 C12 C13 122.4(3) yes . . .
C11 C12 C13 116.4(4) yes . . .
C12 C13 C14 119.6(4) yes . . .
C13 C14 C20 120.0(4) yes . . .
C16 C15 C20 121.0(4) yes . . .
C15 C16 C17 120.0(4) yes . . .
C16 C17 C18 120.4(4) yes . . .
C17 C18 C19 120.3(3) yes . . .
N3 C19 C18 119.1(3) yes . . .
N3 C19 C20 121.3(4) yes . . .
C18 C19 C20 119.7(3) yes . . .
C14 C20 C15 123.4(3) yes . . .
C14 C20 C19 117.9(3) yes . . .
C15 C20 C19 118.7(4) yes . . .
N1 C21 C22 112.3(3) yes . . .
N4 C22 C21 117.8(3) yes . . .
N4 C22 C23 123.0(3) yes . . .
C21 C22 C23 119.1(3) yes . . .
C22 C23 C24 119.0(4) yes . . .
C23 C24 C30 120.5(4) yes . . .
C26 C25 C30 121.3(4) yes . . .
C25 C26 C27 120.1(4) yes . . .
C26 C27 C28 120.9(4) yes . . .
C27 C28 C29 119.9(4) yes . . .
N4 C29 C28 119.3(3) yes . . .
N4 C29 C30 121.4(3) yes . . .
C28 C29 C30 119.3(3) yes . . .
C24 C30 C25 123.9(4) yes . . .
C24 C30 C29 117.6(3) yes . . .
C25 C30 C29 118.5(4) yes . . .
N5 C31 C32 178.9(4) yes . . .
N6 C33 C34 115.3(4) yes . . .
N7 C34 C33 119.1(4) yes . . .
N7 C34 C35 122.4(5) yes . . .
C33 C34 C35 118.3(5) yes . . .
C34 C35 C36 119.0(5) yes . . .
C35 C36 C42 120.9(5) yes . . .
C38 C37 C42 120.8(5) yes . . .
C37 C38 C39 120.2(6) yes . . .
C38 C39 C40 120.3(5) yes . . .
C39 C40 C41 120.9(4) yes . . .
N7 C41 C40 119.5(4) yes . . .
N7 C41 C42 121.7(4) yes . . .
C40 C41 C42 118.8(4) yes . . .
C36 C42 C37 123.9(5) yes . . .
C36 C42 C41 117.2(5) yes . . .
C37 C42 C41 118.9(5) yes . . .
N6 C43 C44 117.7(4) yes . . .
N8 C44 C43 120.9(3) yes . . .
N8 C44 C45 122.3(3) yes . . .
C43 C44 C45 116.7(4) yes . . .
C44 C45 C46 119.7(4) yes . . .
C45 C46 C52 119.8(4) yes . . .
C48 C47 C52 121.4(4) yes . . .
C47 C48 C49 119.6(4) yes . . .
C48 C49 C50 120.7(4) yes . . .
C49 C50 C51 120.3(3) yes . . .
N8 C51 C50 119.6(3) yes . . .
N8 C51 C52 121.0(4) yes . . .
C50 C51 C52 119.4(3) yes . . .
C46 C52 C47 123.6(3) yes . . .
C46 C52 C51 117.9(3) yes . . .
C47 C52 C51 118.5(4) yes . . .
N6 C53 C54 112.1(3) yes . . .
N9 C54 C53 118.4(4) yes . . .
N9 C54 C55 122.6(4) yes . . .
C53 C54 C55 119.0(4) yes . . .
C54 C55 C56 119.4(5) yes . . .
C55 C56 C62 119.9(4) yes . . .
C58 C57 C62 121.3(4) yes . . .
C57 C58 C59 119.8(4) yes . . .
C58 C59 C60 120.3(4) yes . . .
C59 C60 C61 120.7(4) yes . . .
N9 C61 C60 120.0(3) yes . . .
N9 C61 C62 120.9(4) yes . . .
C60 C61 C62 119.1(4) yes . . .
C56 C62 C57 123.3(4) yes . . .
C56 C62 C61 117.9(4) yes . . .
C57 C62 C61 118.9(4) yes . . .
N10 C63 C64 178.1(4) yes . . .
N11 C65 C66 178.5(6) yes . . .
N12 C67 C68 179.3(6) yes . . .
N1 C1 H1A 108.691 no . . .
N1 C1 H1B 108.706 no . . .
C2 C1 H1A 108.697 no . . .
C2 C1 H1B 108.705 no . . .
H1A C1 H1B 107.621 no . . .
C2 C3 H3 120.290 no . . .
C4 C3 H3 120.286 no . . .
C3 C4 H4 119.904 no . . .
C10 C4 H4 119.903 no . . .
C6 C5 H5 119.892 no . . .
C10 C5 H5 119.888 no . . .
C5 C6 H6 119.650 no . . .
C7 C6 H6 119.659 no . . .
C6 C7 H7 119.940 no . . .
C8 C7 H7 119.920 no . . .
C7 C8 H8 119.572 no . . .
C9 C8 H8 119.564 no . . .
N1 C11 H11A 107.799 no . . .
N1 C11 H11B 107.805 no . . .
C12 C11 H11A 107.795 no . . .
C12 C11 H11B 107.801 no . . .
H11A C11 H11B 107.145 no . . .
C12 C13 H13 120.195 no . . .
C14 C13 H13 120.202 no . . .
C13 C14 H14 120.013 no . . .
C20 C14 H14 119.998 no . . .
C16 C15 H15 119.503 no . . .
C20 C15 H15 119.508 no . . .
C15 C16 H16 120.027 no . . .
C17 C16 H16 120.002 no . . .
C16 C17 H17 119.808 no . . .
C18 C17 H17 119.816 no . . .
C17 C18 H18 119.842 no . . .
C19 C18 H18 119.847 no . . .
N1 C21 H21A 109.160 no . . .
N1 C21 H21B 109.151 no . . .
C22 C21 H21A 109.155 no . . .
C22 C21 H21B 109.153 no . . .
H21A C21 H21B 107.871 no . . .
C22 C23 H23 120.524 no . . .
C24 C23 H23 120.517 no . . .
C23 C24 H24 119.770 no . . .
C30 C24 H24 119.771 no . . .
C26 C25 H25 119.333 no . . .
C30 C25 H25 119.340 no . . .
C25 C26 H26 119.972 no . . .
C27 C26 H26 119.967 no . . .
C26 C27 H27 119.574 no . . .
C28 C27 H27 119.566 no . . .
C27 C28 H28 120.060 no . . .
C29 C28 H28 120.043 no . . .
C31 C32 H32A 109.468 no . . .
C31 C32 H32B 109.461 no . . .
C31 C32 H32C 109.469 no . . .
H32A C32 H32B 109.479 no . . .
H32A C32 H32C 109.477 no . . .
H32B C32 H32C 109.473 no . . .
N6 C33 H33A 108.440 no . . .
N6 C33 H33B 108.437 no . . .
C34 C33 H33A 108.436 no . . .
C34 C33 H33B 108.450 no . . .
H33A C33 H33B 107.476 no . . .
C34 C35 H35 120.512 no . . .
C36 C35 H35 120.499 no . . .
C35 C36 H36 119.560 no . . .
C42 C36 H36 119.574 no . . .
C38 C37 H37 119.623 no . . .
C42 C37 H37 119.616 no . . .
C37 C38 H38 119.881 no . . .
C39 C38 H38 119.908 no . . .
C38 C39 H39 119.851 no . . .
C40 C39 H39 119.856 no . . .
C39 C40 H40 119.527 no . . .
C41 C40 H40 119.523 no . . .
N6 C43 H43A 107.866 no . . .
N6 C43 H43B 107.874 no . . .
C44 C43 H43A 107.874 no . . .
C44 C43 H43B 107.881 no . . .
H43A C43 H43B 107.177 no . . .
C44 C45 H45 120.167 no . . .
C46 C45 H45 120.176 no . . .
C45 C46 H46 120.076 no . . .
C52 C46 H46 120.076 no . . .
C48 C47 H47 119.288 no . . .
C52 C47 H47 119.282 no . . .
C47 C48 H48 120.191 no . . .
C49 C48 H48 120.201 no . . .
C48 C49 H49 119.647 no . . .
C50 C49 H49 119.651 no . . .
C49 C50 H50 119.830 no . . .
C51 C50 H50 119.832 no . . .
N6 C53 H53A 109.187 no . . .
N6 C53 H53B 109.195 no . . .
C54 C53 H53A 109.194 no . . .
C54 C53 H53B 109.200 no . . .
H53A C53 H53B 107.905 no . . .
C54 C55 H55 120.315 no . . .
C56 C55 H55 120.325 no . . .
C55 C56 H56 120.017 no . . .
C62 C56 H56 120.036 no . . .
C58 C57 H57 119.372 no . . .
C62 C57 H57 119.366 no . . .
C57 C58 H58 120.121 no . . .
C59 C58 H58 120.109 no . . .
C58 C59 H59 119.842 no . . .
C60 C59 H59 119.853 no . . .
C59 C60 H60 119.671 no . . .
C61 C60 H60 119.673 no . . .
C63 C64 H64A 109.482 no . . .
C63 C64 H64B 109.463 no . . .
C63 C64 H64C 109.463 no . . .
H64A C64 H64B 109.477 no . . .
H64A C64 H64C 109.477 no . . .
H64B C64 H64C 109.465 no . . .
C65 C66 H66A 109.470 no . . .
C65 C66 H66B 109.470 no . . .
C65 C66 H66C 109.467 no . . .
H66A C66 H66B 109.476 no . . .
H66A C66 H66C 109.479 no . . .
H66B C66 H66C 109.466 no . . .
C67 C68 H68A 109.473 no . . .
C67 C68 H68B 109.468 no . . .
C67 C68 H68C 109.467 no . . .
H68A C68 H68B 109.481 no . . .
H68A C68 H68C 109.475 no . . .
H68B C68 H68C 109.464 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cd1 O17 Cl1 -46.2(11) no . . . .
O1 Cd1 O17 O1 -0.0(2) no . . . .
O1 Cd1 O17 O3 -167(4) no . . . .
O17 Cd1 O1 Cl1 40.2(12) no . . . .
O17 Cd1 O1 O17 -0.0(11) no . . . .
O1 Cd1 N1 C1 -71.15(15) no . . . .
O1 Cd1 N1 C11 166.57(16) no . . . .
O1 Cd1 N1 C21 47.84(15) no . . . .
N1 Cd1 O1 Cl1 113.0(3) no . . . .
N1 Cd1 O1 O17 72.8(2) no . . . .
O1 Cd1 N2 C2 72.51(19) no . . . .
O1 Cd1 N2 C9 -110.3(2) no . . . .
N2 Cd1 O1 Cl1 39.4(3) no . . . .
N2 Cd1 O1 O17 -0.8(3) no . . . .
O1 Cd1 N4 C22 -76.01(17) no . . . .
O1 Cd1 N4 C29 103.7(2) no . . . .
N4 Cd1 O1 Cl1 -173.4(3) no . . . .
N4 Cd1 O1 O17 146.4(3) no . . . .
N5 Cd1 O1 Cl1 -65.3(3) no . . . .
N5 Cd1 O1 O17 -105.5(2) no . . . .
O17 Cd1 N1 C1 -47.9(4) no . . . .
O17 Cd1 N1 C11 -170.2(4) no . . . .
O17 Cd1 N1 C21 71.1(4) no . . . .
N1 Cd1 O17 Cl1 -150.6(15) no . . . .
N1 Cd1 O17 O1 -104.3(11) no . . . .
N1 Cd1 O17 O3 88(3) no . . . .
O17 Cd1 N2 C2 72.2(5) no . . . .
O17 Cd1 N2 C9 -110.6(6) no . . . .
N2 Cd1 O17 Cl1 133.0(16) no . . . .
N2 Cd1 O17 O1 179.2(12) no . . . .
N2 Cd1 O17 O3 12(3) no . . . .
O17 Cd1 N3 C12 41.6(9) no . . . .
O17 Cd1 N3 C19 -133.5(9) no . . . .
N3 Cd1 O17 Cl1 169.8(8) no . . . .
N3 Cd1 O17 O1 -144.0(6) no . . . .
N3 Cd1 O17 O3 49(4) no . . . .
O17 Cd1 N4 C22 -62.9(5) no . . . .
O17 Cd1 N4 C29 116.8(5) no . . . .
N4 Cd1 O17 Cl1 -79.2(15) no . . . .
N4 Cd1 O17 O1 -33.0(11) no . . . .
N4 Cd1 O17 O3 160(3) no . . . .
N5 Cd1 O17 Cl1 26.4(15) no . . . .
N5 Cd1 O17 O1 72.6(10) no . . . .
N5 Cd1 O17 O3 -95(3) no . . . .
N1 Cd1 N2 C2 -11.99(16) no . . . .
N1 Cd1 N2 C9 165.2(3) no . . . .
N2 Cd1 N1 C1 25.90(13) no . . . .
N2 Cd1 N1 C11 -96.38(15) no . . . .
N2 Cd1 N1 C21 144.89(16) no . . . .
N1 Cd1 N3 C12 1.57(14) no . . . .
N1 Cd1 N3 C19 -173.5(2) no . . . .
N3 Cd1 N1 C1 113.28(15) no . . . .
N3 Cd1 N1 C11 -9.00(13) no . . . .
N3 Cd1 N1 C21 -127.73(15) no . . . .
N1 Cd1 N4 C22 14.01(15) no . . . .
N1 Cd1 N4 C29 -166.3(2) no . . . .
N4 Cd1 N1 C1 -148.78(16) no . . . .
N4 Cd1 N1 C11 88.95(15) no . . . .
N4 Cd1 N1 C21 -29.78(13) no . . . .
N2 Cd1 N3 C12 76.53(16) no . . . .
N2 Cd1 N3 C19 -98.56(19) no . . . .
N3 Cd1 N2 C2 -90.51(18) no . . . .
N3 Cd1 N2 C9 86.7(2) no . . . .
N2 Cd1 N4 C22 4.6(3) no . . . .
N2 Cd1 N4 C29 -175.68(15) no . . . .
N4 Cd1 N2 C2 -2.6(3) no . . . .
N4 Cd1 N2 C9 174.57(15) no . . . .
N5 Cd1 N2 C2 155.68(16) no . . . .
N5 Cd1 N2 C9 -27.1(3) no . . . .
N3 Cd1 N4 C22 89.61(17) no . . . .
N3 Cd1 N4 C29 -90.7(2) no . . . .
N4 Cd1 N3 C12 -70.24(16) no . . . .
N4 Cd1 N3 C19 114.67(18) no . . . .
N5 Cd1 N3 C12 -179.25(14) no . . . .
N5 Cd1 N3 C19 5.7(2) no . . . .
N5 Cd1 N4 C22 -153.67(16) no . . . .
N5 Cd1 N4 C29 26.0(2) no . . . .
O5 Cd2 O21 Cl2 -56(4) no . . . .
O5 Cd2 O21 O5 -0.0(3) no . . . .
O21 Cd2 O5 Cl2 23(3) no . . . .
O21 Cd2 O5 O21 -0(3) no . . . .
O5 Cd2 N6 C33 56.11(16) no . . . .
O5 Cd2 N6 C43 178.50(18) no . . . .
O5 Cd2 N6 C53 -64.25(16) no . . . .
N6 Cd2 O5 Cl2 119.8(3) no . . . .
N6 Cd2 O5 O21 97.0(3) no . . . .
O5 Cd2 N7 C34 -74.61(19) no . . . .
O5 Cd2 N7 C41 106.6(3) no . . . .
N7 Cd2 O5 Cl2 -164.5(3) no . . . .
N7 Cd2 O5 O21 172.6(3) no . . . .
O5 Cd2 N8 C44 -34.1(4) no . . . .
O5 Cd2 N8 C51 140.6(3) no . . . .
N8 Cd2 O5 Cl2 151.2(3) no . . . .
N8 Cd2 O5 O21 128.4(3) no . . . .
O5 Cd2 N9 C54 64.00(19) no . . . .
O5 Cd2 N9 C61 -117.2(3) no . . . .
N9 Cd2 O5 Cl2 47.6(3) no . . . .
N9 Cd2 O5 O21 24.8(3) no . . . .
N10 Cd2 O5 Cl2 -56.5(3) no . . . .
N10 Cd2 O5 O21 -79.3(3) no . . . .
O21 Cd2 N6 C33 77.3(7) no . . . .
O21 Cd2 N6 C43 -160.3(7) no . . . .
O21 Cd2 N6 C53 -43.1(7) no . . . .
N6 Cd2 O21 Cl2 -136(5) no . . . .
N6 Cd2 O21 O5 -81(2) no . . . .
O21 Cd2 N7 C34 -71.9(8) no . . . .
O21 Cd2 N7 C41 109.3(9) no . . . .
N7 Cd2 O21 Cl2 -63(5) no . . . .
N7 Cd2 O21 O5 -7(3) no . . . .
O21 Cd2 N9 C54 73.1(8) no . . . .
O21 Cd2 N9 C61 -108.1(8) no . . . .
N9 Cd2 O21 Cl2 150(5) no . . . .
N9 Cd2 O21 O5 -154(3) no . . . .
N10 Cd2 O21 Cl2 43(5) no . . . .
N10 Cd2 O21 O5 98(2) no . . . .
N6 Cd2 N7 C34 10.75(18) no . . . .
N6 Cd2 N7 C41 -168.1(3) no . . . .
N7 Cd2 N6 C33 -22.88(15) no . . . .
N7 Cd2 N6 C43 99.51(17) no . . . .
N7 Cd2 N6 C53 -143.24(18) no . . . .
N6 Cd2 N8 C44 -2.18(16) no . . . .
N6 Cd2 N8 C51 172.6(2) no . . . .
N8 Cd2 N6 C33 -111.54(16) no . . . .
N8 Cd2 N6 C43 10.85(15) no . . . .
N8 Cd2 N6 C53 128.10(17) no . . . .
N6 Cd2 N9 C54 -16.74(17) no . . . .
N6 Cd2 N9 C61 162.0(3) no . . . .
N9 Cd2 N6 C33 152.34(18) no . . . .
N9 Cd2 N6 C43 -85.27(17) no . . . .
N9 Cd2 N6 C53 31.98(14) no . . . .
N7 Cd2 N8 C44 -77.20(17) no . . . .
N7 Cd2 N8 C51 97.5(2) no . . . .
N8 Cd2 N7 C34 89.1(2) no . . . .
N8 Cd2 N7 C41 -89.7(3) no . . . .
N7 Cd2 N9 C54 -8.3(3) no . . . .
N7 Cd2 N9 C61 170.50(17) no . . . .
N9 Cd2 N7 C34 2.3(3) no . . . .
N9 Cd2 N7 C41 -176.48(16) no . . . .
N10 Cd2 N7 C34 -156.28(18) no . . . .
N10 Cd2 N7 C41 24.9(3) no . . . .
N8 Cd2 N9 C54 -93.04(18) no . . . .
N8 Cd2 N9 C61 85.7(3) no . . . .
N9 Cd2 N8 C44 69.81(17) no . . . .
N9 Cd2 N8 C51 -115.45(19) no . . . .
N10 Cd2 N8 C44 176.64(15) no . . . .
N10 Cd2 N8 C51 -8.6(3) no . . . .
N10 Cd2 N9 C54 150.60(17) no . . . .
N10 Cd2 N9 C61 -30.6(3) no . . . .
O2 Cl1 O1 Cd1 48.0(4) no . . . .
O2 Cl1 O1 O17 90.4(3) no . . . .
O2 Cl1 O1 O19 -132.39(17) no . . . .
O1 Cl1 O3 O17 18.27(17) no . . . .
O1 Cl1 O3 O18 -132.7(2) no . . . .
O3 Cl1 O1 Cd1 -69.2(4) no . . . .
O3 Cl1 O1 O17 -26.8(3) no . . . .
O3 Cl1 O1 O19 110.4(2) no . . . .
O1 Cl1 O4 O18 129.43(18) no . . . .
O1 Cl1 O4 O19 14.7(3) no . . . .
O4 Cl1 O1 Cd1 166.5(3) no . . . .
O4 Cl1 O1 O17 -151.2(3) no . . . .
O4 Cl1 O1 O19 -14.0(3) no . . . .
O1 Cl1 O17 Cd1 49.0(10) no . . . .
O1 Cl1 O17 O1 0.0(2) no . . . .
O1 Cl1 O17 O3 -153.2(10) no . . . .
O17 Cl1 O1 Cd1 -42.4(11) no . . . .
O17 Cl1 O1 O17 -0.0(11) no . . . .
O17 Cl1 O1 O19 137.2(11) no . . . .
O1 Cl1 O18 O3 72.5(13) no . . . .
O1 Cl1 O18 O4 -98.0(9) no . . . .
O18 Cl1 O1 Cd1 -115.2(11) no . . . .
O18 Cl1 O1 O17 -72.9(11) no . . . .
O18 Cl1 O1 O19 64.4(11) no . . . .
O1 Cl1 O19 O1 -0.00(17) no . . . .
O1 Cl1 O19 O4 -163.8(14) no . . . .
O19 Cl1 O1 Cd1 -179.6(13) no . . . .
O19 Cl1 O1 O17 -137.2(12) no . . . .
O19 Cl1 O1 O19 -0.0(12) no . . . .
O2 Cl1 O3 O17 -99.17(16) no . . . .
O2 Cl1 O3 O18 109.8(3) no . . . .
O2 Cl1 O4 O18 -111.97(16) no . . . .
O2 Cl1 O4 O19 133.32(17) no . . . .
O2 Cl1 O17 Cd1 -53.1(15) no . . . .
O2 Cl1 O17 O1 -102.1(8) no . . . .
O2 Cl1 O17 O3 104.7(3) no . . . .
O2 Cl1 O18 O3 -89.7(11) no . . . .
O2 Cl1 O18 O4 99.8(5) no . . . .
O2 Cl1 O19 O1 84.6(13) no . . . .
O2 Cl1 O19 O4 -79.2(12) no . . . .
O3 Cl1 O4 O18 7.3(3) no . . . .
O3 Cl1 O4 O19 -107.4(3) no . . . .
O4 Cl1 O3 O17 141.5(2) no . . . .
O4 Cl1 O3 O18 -9.5(4) no . . . .
O3 Cl1 O17 Cd1 -157.8(16) no . . . .
O3 Cl1 O17 O1 153.2(10) no . . . .
O3 Cl1 O17 O3 0.00(19) no . . . .
O17 Cl1 O3 O17 0.0(7) no . . . .
O17 Cl1 O3 O18 -151.0(8) no . . . .
O3 Cl1 O18 O3 0.0(3) no . . . .
O3 Cl1 O18 O4 -170.5(13) no . . . .
O18 Cl1 O3 O17 151.0(13) no . . . .
O18 Cl1 O3 O18 0.0(13) no . . . .
O3 Cl1 O19 O1 -96.6(7) no . . . .
O3 Cl1 O19 O4 99.6(9) no . . . .
O19 Cl1 O3 O17 81.7(11) no . . . .
O19 Cl1 O3 O18 -69.3(11) no . . . .
O4 Cl1 O17 Cd1 98.7(16) no . . . .
O4 Cl1 O17 O1 49.7(16) no . . . .
O4 Cl1 O17 O3 -103.5(9) no . . . .
O17 Cl1 O4 O18 96.9(12) no . . . .
O17 Cl1 O4 O19 -17.8(12) no . . . .
O4 Cl1 O18 O3 170.5(13) no . . . .
O4 Cl1 O18 O4 0.00(19) no . . . .
O18 Cl1 O4 O18 0.0(11) no . . . .
O18 Cl1 O4 O19 -114.7(11) no . . . .
O4 Cl1 O19 O1 163.8(14) no . . . .
O4 Cl1 O19 O4 0.0(2) no . . . .
O19 Cl1 O4 O18 114.7(12) no . . . .
O19 Cl1 O4 O19 0.0(12) no . . . .
O17 Cl1 O18 O3 29.7(14) no . . . .
O17 Cl1 O18 O4 -140.8(8) no . . . .
O18 Cl1 O17 Cd1 -179.7(14) no . . . .
O18 Cl1 O17 O1 131.3(11) no . . . .
O18 Cl1 O17 O3 -21.9(10) no . . . .
O17 Cl1 O19 O1 -26.6(9) no . . . .
O17 Cl1 O19 O4 169.6(10) no . . . .
O19 Cl1 O17 Cd1 84.4(16) no . . . .
O19 Cl1 O17 O1 35.4(12) no . . . .
O19 Cl1 O17 O3 -117.8(10) no . . . .
O18 Cl1 O19 O1 -138.7(11) no . . . .
O18 Cl1 O19 O4 57.5(12) no . . . .
O19 Cl1 O18 O3 123.0(14) no . . . .
O19 Cl1 O18 O4 -47.5(12) no . . . .
O5 Cl2 O6 O22 -169.80(15) no . . . .
O6 Cl2 O5 Cd2 -73.8(4) no . . . .
O6 Cl2 O5 O20 117.6(2) no . . . .
O6 Cl2 O5 O21 -47.7(3) no . . . .
O7 Cl2 O5 Cd2 44.5(4) no . . . .
O7 Cl2 O5 O20 -124.1(3) no . . . .
O7 Cl2 O5 O21 70.7(4) no . . . .
O5 Cl2 O8 O20 2.1(4) no . . . .
O5 Cl2 O8 O22 173.69(18) no . . . .
O8 Cl2 O5 Cd2 166.9(3) no . . . .
O8 Cl2 O5 O20 -1.7(3) no . . . .
O8 Cl2 O5 O21 -166.9(3) no . . . .
O5 Cl2 O20 O5 0.00(16) no . . . .
O5 Cl2 O20 O8 -178(4) no . . . .
O20 Cl2 O5 Cd2 169(3) no . . . .
O20 Cl2 O5 O20 -0(3) no . . . .
O20 Cl2 O5 O21 -165(3) no . . . .
O5 Cl2 O21 Cd2 55(4) no . . . .
O5 Cl2 O21 O5 0.0(3) no . . . .
O21 Cl2 O5 Cd2 -26(3) no . . . .
O21 Cl2 O5 O20 165(3) no . . . .
O21 Cl2 O5 O21 0(3) no . . . .
O7 Cl2 O6 O22 71.6(3) no . . . .
O6 Cl2 O8 O20 -117.1(3) no . . . .
O6 Cl2 O8 O22 54.5(3) no . . . .
O8 Cl2 O6 O22 -50.3(3) no . . . .
O6 Cl2 O20 O5 -97.1(14) no . . . .
O6 Cl2 O20 O8 85(3) no . . . .
O20 Cl2 O6 O22 -99(3) no . . . .
O6 Cl2 O21 Cd2 -169(5) no . . . .
O6 Cl2 O21 O5 135(2) no . . . .
O21 Cl2 O6 O22 163.1(14) no . . . .
O6 Cl2 O22 O6 -0.0(2) no . . . .
O6 Cl2 O22 O8 -125(2) no . . . .
O22 Cl2 O6 O22 -0(3) no . . . .
O7 Cl2 O8 O20 122.9(3) no . . . .
O7 Cl2 O8 O22 -65.6(3) no . . . .
O7 Cl2 O20 O5 95(2) no . . . .
O7 Cl2 O20 O8 -83(3) no . . . .
O7 Cl2 O21 Cd2 -61(5) no . . . .
O7 Cl2 O21 O5 -116.6(18) no . . . .
O7 Cl2 O22 O6 -114.0(11) no . . . .
O7 Cl2 O22 O8 120.8(18) no . . . .
O8 Cl2 O20 O5 178(4) no . . . .
O8 Cl2 O20 O8 0.0(3) no . . . .
O20 Cl2 O8 O20 -0(4) no . . . .
O20 Cl2 O8 O22 172(4) no . . . .
O8 Cl2 O21 Cd2 77(6) no . . . .
O8 Cl2 O21 O5 22(4) no . . . .
O21 Cl2 O8 O20 -12(3) no . . . .
O21 Cl2 O8 O22 160(3) no . . . .
O8 Cl2 O22 O6 125(2) no . . . .
O8 Cl2 O22 O8 -0.0(3) no . . . .
O22 Cl2 O8 O20 -172(3) no . . . .
O22 Cl2 O8 O22 0(3) no . . . .
O20 Cl2 O21 Cd2 69(6) no . . . .
O20 Cl2 O21 O5 13(3) no . . . .
O21 Cl2 O20 O5 -9(2) no . . . .
O21 Cl2 O20 O8 173(3) no . . . .
O20 Cl2 O22 O6 119(3) no . . . .
O20 Cl2 O22 O8 -6(4) no . . . .
O22 Cl2 O20 O5 -174(3) no . . . .
O22 Cl2 O20 O8 8(5) no . . . .
O21 Cl2 O22 O6 -33(6) no . . . .
O21 Cl2 O22 O8 -158(4) no . . . .
O22 Cl2 O21 Cd2 -138(6) no . . . .
O22 Cl2 O21 O5 166(5) no . . . .
Cd1 O1 O17 Cd1 0.0 no . . . .
Cd1 O1 O17 Cl1 149.3(7) no . . . .
Cd1 O1 O17 O3 174.7(17) no . . . .
Cl1 O1 O17 Cd1 -149.3(7) no . . . .
Cl1 O1 O17 Cl1 -0.00(5) no . . . .
Cl1 O1 O17 O3 25.3(11) no . . . .
Cl1 O1 O19 Cl1 0.00(5) no . . . .
Cl1 O1 O19 O4 13.7(11) no . . . .
O17 O1 O19 Cl1 45.9(17) no . . . .
O17 O1 O19 O4 60(3) no . . . .
O19 O1 O17 Cd1 165.2(15) no . . . .
O19 O1 O17 Cl1 -45.5(17) no . . . .
O19 O1 O17 O3 -20(3) no . . . .
Cl1 O3 O17 Cd1 136(4) no . . . .
Cl1 O3 O17 Cl1 0.00(5) no . . . .
Cl1 O3 O17 O1 -29.5(13) no . . . .
Cl1 O3 O18 Cl1 -0.00(5) no . . . .
Cl1 O3 O18 O4 10.2(14) no . . . .
O17 O3 O18 Cl1 -24.4(12) no . . . .
O17 O3 O18 O4 -14(3) no . . . .
O18 O3 O17 Cd1 163(3) no . . . .
O18 O3 O17 Cl1 27.3(14) no . . . .
O18 O3 O17 O1 -2(3) no . . . .
Cl1 O4 O18 Cl1 0.00(6) no . . . .
Cl1 O4 O18 O3 -11.5(16) no . . . .
Cl1 O4 O19 Cl1 0.00(5) no . . . .
Cl1 O4 O19 O1 -13.7(11) no . . . .
O18 O4 O19 Cl1 -48.9(9) no . . . .
O18 O4 O19 O1 -62.6(17) no . . . .
O19 O4 O18 Cl1 60.7(13) no . . . .
O19 O4 O18 O3 49(3) no . . . .
Cd2 O5 O21 Cd2 0.0 no . . . .
Cd2 O5 O21 Cl2 160.0(17) no . . . .
Cl2 O5 O20 Cl2 -0.00(5) no . . . .
Cl2 O5 O20 O8 2(4) no . . . .
Cl2 O5 O21 Cd2 -160.0(17) no . . . .
Cl2 O5 O21 Cl2 0.00(5) no . . . .
O20 O5 O21 Cd2 -174(3) no . . . .
O20 O5 O21 Cl2 -14(4) no . . . .
O21 O5 O20 Cl2 14(4) no . . . .
O21 O5 O20 O8 16(7) no . . . .
Cl2 O6 O22 Cl2 -0.00(5) no . . . .
Cl2 O6 O22 O8 44.2(17) no . . . .
Cl2 O8 O20 Cl2 0.00(5) no . . . .
Cl2 O8 O20 O5 -2(4) no . . . .
Cl2 O8 O22 Cl2 0.00(5) no . . . .
Cl2 O8 O22 O6 -43.3(15) no . . . .
O20 O8 O22 Cl2 10(6) no . . . .
O20 O8 O22 O6 -33(6) no . . . .
O22 O8 O20 Cl2 -9(5) no . . . .
O22 O8 O20 O5 -12(8) no . . . .
Cd1 N1 C1 C2 -37.9(4) no . . . .
Cd1 N1 C11 C12 15.6(4) no . . . .
Cd1 N1 C21 C22 43.1(3) no . . . .
C1 N1 C11 C12 -103.1(4) no . . . .
C11 N1 C1 C2 81.4(4) no . . . .
C1 N1 C21 C22 159.9(3) no . . . .
C21 N1 C1 C2 -154.4(3) no . . . .
C11 N1 C21 C22 -74.3(4) no . . . .
C21 N1 C11 C12 132.3(3) no . . . .
Cd1 N2 C2 C1 -5.0(4) no . . . .
Cd1 N2 C2 C3 178.6(2) no . . . .
Cd1 N2 C9 C8 -0.7(4) no . . . .
Cd1 N2 C9 C10 179.61(17) no . . . .
C2 N2 C9 C8 176.4(3) no . . . .
C2 N2 C9 C10 -3.3(5) no . . . .
C9 N2 C2 C1 177.6(3) no . . . .
C9 N2 C2 C3 1.2(5) no . . . .
Cd1 N3 C12 C11 6.8(3) no . . . .
Cd1 N3 C12 C13 -177.54(18) no . . . .
Cd1 N3 C19 C18 -4.0(4) no . . . .
Cd1 N3 C19 C20 175.76(15) no . . . .
C12 N3 C19 C18 -178.9(3) no . . . .
C12 N3 C19 C20 0.9(4) no . . . .
C19 N3 C12 C11 -177.6(3) no . . . .
C19 N3 C12 C13 -2.0(4) no . . . .
Cd1 N4 C22 C21 5.4(4) no . . . .
Cd1 N4 C22 C23 -179.01(19) no . . . .
Cd1 N4 C29 C28 0.5(4) no . . . .
Cd1 N4 C29 C30 -179.26(16) no . . . .
C22 N4 C29 C28 -179.9(3) no . . . .
C22 N4 C29 C30 0.4(5) no . . . .
C29 N4 C22 C21 -174.3(3) no . . . .
C29 N4 C22 C23 1.3(5) no . . . .
Cd2 N6 C33 C34 33.9(4) no . . . .
Cd2 N6 C43 C44 -18.7(4) no . . . .
Cd2 N6 C53 C54 -45.0(4) no . . . .
C33 N6 C43 C44 100.9(4) no . . . .
C43 N6 C33 C34 -85.4(5) no . . . .
C33 N6 C53 C54 -163.1(4) no . . . .
C53 N6 C33 C34 150.9(4) no . . . .
C43 N6 C53 C54 71.2(4) no . . . .
C53 N6 C43 C44 -134.1(4) no . . . .
Cd2 N7 C34 C33 4.4(4) no . . . .
Cd2 N7 C34 C35 -179.9(3) no . . . .
Cd2 N7 C41 C40 1.3(5) no . . . .
Cd2 N7 C41 C42 -179.46(19) no . . . .
C34 N7 C41 C40 -177.4(3) no . . . .
C34 N7 C41 C42 1.8(5) no . . . .
C41 N7 C34 C33 -176.6(3) no . . . .
C41 N7 C34 C35 -0.9(6) no . . . .
Cd2 N8 C44 C43 -7.8(4) no . . . .
Cd2 N8 C44 C45 176.52(19) no . . . .
Cd2 N8 C51 C50 4.8(4) no . . . .
Cd2 N8 C51 C52 -174.92(16) no . . . .
C44 N8 C51 C50 179.2(3) no . . . .
C44 N8 C51 C52 -0.5(5) no . . . .
C51 N8 C44 C43 177.0(3) no . . . .
C51 N8 C44 C45 1.3(5) no . . . .
Cd2 N9 C54 C53 -2.8(4) no . . . .
Cd2 N9 C54 C55 179.6(3) no . . . .
Cd2 N9 C61 C60 -0.7(5) no . . . .
Cd2 N9 C61 C62 -179.26(18) no . . . .
C54 N9 C61 C60 178.0(3) no . . . .
C54 N9 C61 C62 -0.5(5) no . . . .
C61 N9 C54 C53 178.3(3) no . . . .
C61 N9 C54 C55 0.7(5) no . . . .
N1 C1 C2 N2 30.5(5) no . . . .
N1 C1 C2 C3 -153.0(3) no . . . .
N2 C2 C3 C4 1.5(6) no . . . .
C1 C2 C3 C4 -174.9(3) no . . . .
C2 C3 C4 C10 -2.0(6) no . . . .
C3 C4 C10 C5 -178.4(3) no . . . .
C3 C4 C10 C9 -0.1(5) no . . . .
C6 C5 C10 C4 177.7(4) no . . . .
C6 C5 C10 C9 -0.6(6) no . . . .
C10 C5 C6 C7 -0.2(6) no . . . .
C5 C6 C7 C8 0.3(7) no . . . .
C6 C7 C8 C9 0.6(6) no . . . .
C7 C8 C9 N2 178.8(4) no . . . .
C7 C8 C9 C10 -1.5(6) no . . . .
N2 C9 C10 C4 2.7(5) no . . . .
N2 C9 C10 C5 -178.8(3) no . . . .
C8 C9 C10 C4 -177.0(3) no . . . .
C8 C9 C10 C5 1.5(5) no . . . .
N1 C11 C12 N3 -16.3(5) no . . . .
N1 C11 C12 C13 167.8(3) no . . . .
N3 C12 C13 C14 0.9(5) no . . . .
C11 C12 C13 C14 176.8(3) no . . . .
C12 C13 C14 C20 1.1(5) no . . . .
C13 C14 C20 C15 178.2(3) no . . . .
C13 C14 C20 C19 -2.1(5) no . . . .
C16 C15 C20 C14 179.6(3) no . . . .
C16 C15 C20 C19 -0.1(5) no . . . .
C20 C15 C16 C17 -0.1(5) no . . . .
C15 C16 C17 C18 -0.4(5) no . . . .
C16 C17 C18 C19 0.9(5) no . . . .
C17 C18 C19 N3 178.8(3) no . . . .
C17 C18 C19 C20 -1.0(5) no . . . .
N3 C19 C20 C14 1.1(4) no . . . .
N3 C19 C20 C15 -179.2(3) no . . . .
C18 C19 C20 C14 -179.1(3) no . . . .
C18 C19 C20 C15 0.6(5) no . . . .
N1 C21 C22 N4 -34.1(5) no . . . .
N1 C21 C22 C23 150.1(3) no . . . .
N4 C22 C23 C24 -1.8(5) no . . . .
C21 C22 C23 C24 173.7(3) no . . . .
C22 C23 C24 C30 0.6(6) no . . . .
C23 C24 C30 C25 -178.4(3) no . . . .
C23 C24 C30 C29 1.0(5) no . . . .
C26 C25 C30 C24 179.4(4) no . . . .
C26 C25 C30 C29 0.1(6) no . . . .
C30 C25 C26 C27 1.0(6) no . . . .
C25 C26 C27 C28 -0.3(6) no . . . .
C26 C27 C28 C29 -1.5(6) no . . . .
C27 C28 C29 N4 -177.2(3) no . . . .
C27 C28 C29 C30 2.6(5) no . . . .
N4 C29 C30 C24 -1.5(5) no . . . .
N4 C29 C30 C25 177.8(3) no . . . .
C28 C29 C30 C24 178.8(3) no . . . .
C28 C29 C30 C25 -1.9(5) no . . . .
N6 C33 C34 N7 -27.0(6) no . . . .
N6 C33 C34 C35 157.1(4) no . . . .
N7 C34 C35 C36 -1.3(6) no . . . .
C33 C34 C35 C36 174.5(4) no . . . .
C34 C35 C36 C42 2.7(7) no . . . .
C35 C36 C42 C37 178.1(4) no . . . .
C35 C36 C42 C41 -1.9(6) no . . . .
C38 C37 C42 C36 -178.2(4) no . . . .
C38 C37 C42 C41 1.8(7) no . . . .
C42 C37 C38 C39 -1.8(7) no . . . .
C37 C38 C39 C40 1.2(7) no . . . .
C38 C39 C40 C41 -0.6(7) no . . . .
C39 C40 C41 N7 179.8(4) no . . . .
C39 C40 C41 C42 0.6(6) no . . . .
N7 C41 C42 C36 -0.4(6) no . . . .
N7 C41 C42 C37 179.6(3) no . . . .
C40 C41 C42 C36 178.8(3) no . . . .
C40 C41 C42 C37 -1.1(6) no . . . .
N6 C43 C44 N8 19.1(5) no . . . .
N6 C43 C44 C45 -164.9(3) no . . . .
N8 C44 C45 C46 -0.7(5) no . . . .
C43 C44 C45 C46 -176.6(3) no . . . .
C44 C45 C46 C52 -0.7(5) no . . . .
C45 C46 C52 C47 -177.7(3) no . . . .
C45 C46 C52 C51 1.4(5) no . . . .
C48 C47 C52 C46 179.3(3) no . . . .
C48 C47 C52 C51 0.1(5) no . . . .
C52 C47 C48 C49 1.1(5) no . . . .
C47 C48 C49 C50 -1.0(5) no . . . .
C48 C49 C50 C51 -0.4(5) no . . . .
C49 C50 C51 N8 -178.2(3) no . . . .
C49 C50 C51 C52 1.5(5) no . . . .
N8 C51 C52 C46 -0.9(5) no . . . .
N8 C51 C52 C47 178.3(3) no . . . .
C50 C51 C52 C46 179.4(3) no . . . .
C50 C51 C52 C47 -1.4(5) no . . . .
N6 C53 C54 N9 33.5(5) no . . . .
N6 C53 C54 C55 -148.9(4) no . . . .
N9 C54 C55 C56 -0.4(6) no . . . .
C53 C54 C55 C56 -178.0(4) no . . . .
C54 C55 C56 C62 -0.1(7) no . . . .
C55 C56 C62 C57 -180.0(4) no . . . .
C55 C56 C62 C61 0.3(6) no . . . .
C58 C57 C62 C56 179.8(4) no . . . .
C58 C57 C62 C61 -0.5(6) no . . . .
C62 C57 C58 C59 -0.5(6) no . . . .
C57 C58 C59 C60 0.2(6) no . . . .
C58 C59 C60 C61 1.0(6) no . . . .
C59 C60 C61 N9 179.4(3) no . . . .
C59 C60 C61 C62 -2.0(5) no . . . .
N9 C61 C62 C56 0.0(5) no . . . .
N9 C61 C62 C57 -179.7(3) no . . . .
C60 C61 C62 C56 -178.6(3) no . . . .
C60 C61 C62 C57 1.7(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
Cd1 C8 3.557(4) no . .
Cd1 C18 3.552(3) no . .
Cd1 C28 3.546(4) no . .
Cd2 C40 3.592(5) no . .
Cd2 C50 3.544(3) no . .
Cd2 C60 3.584(4) no . .
O1 C1 3.538(6) no . .
O1 C21 3.180(6) no . .
O1 C22 3.352(5) no . .
O2 N5 3.102(4) no . .
O2 C31 2.959(5) no . .
O2 C32 3.365(7) no . .
O5 C33 3.178(7) no . .
O5 C34 3.353(6) no . .
O5 C53 3.276(6) no . .
O6 C53 3.493(7) no . .
O6 C54 3.498(7) no . .
O7 N10 3.095(6) no . .
O7 C63 3.011(6) no . .
O7 C64 3.469(7) no . .
O17 C1 2.93(2) no . .
O17 C2 3.083(18) no . .
O17 C21 3.295(19) no . .
O21 C33 3.59(4) no . .
O21 C53 3.04(4) no . .
O21 C54 3.19(4) no . .
N2 C4 2.783(5) no . .
N2 C11 3.530(6) no . .
N2 C12 3.521(5) no . .
N3 C14 2.790(5) no . .
N4 C11 3.379(5) no . .
N4 C24 2.794(5) no . .
N5 C8 3.406(5) no . .
N5 C18 3.579(5) no . .
N5 C28 3.391(5) no . .
N7 C36 2.783(6) no . .
N7 C43 3.592(6) no . .
N7 C44 3.576(5) no . .
N8 C46 2.793(5) no . .
N9 C43 3.308(6) no . .
N9 C56 2.784(6) no . .
N10 C40 3.476(5) no . .
N10 C50 3.580(5) no . .
N10 C60 3.453(5) no . .
C1 C12 3.471(5) no . .
C2 C10 2.760(6) no . .
C2 C11 3.209(6) no . .
C3 C9 2.750(6) no . .
C5 C8 2.787(6) no . .
C6 C9 2.789(7) no . .
C7 C10 2.796(7) no . .
C11 C22 3.064(5) no . .
C12 C20 2.756(4) no . .
C13 C19 2.748(6) no . .
C15 C18 2.781(5) no . .
C16 C19 2.793(5) no . .
C17 C20 2.795(6) no . .
C22 C30 2.756(5) no . .
C23 C29 2.757(6) no . .
C25 C28 2.783(6) no . .
C26 C29 2.791(5) no . .
C27 C30 2.790(6) no . .
C33 C44 3.457(5) no . .
C34 C40 3.595(7) no . .
C34 C42 2.763(7) no . .
C34 C43 3.276(6) no . .
C35 C41 2.742(7) no . .
C37 C40 2.773(7) no . .
C38 C41 2.793(8) no . .
C39 C42 2.784(8) no . .
C43 C54 3.012(6) no . .
C44 C52 2.758(5) no . .
C45 C51 2.752(6) no . .
C47 C50 2.779(5) no . .
C48 C51 2.798(5) no . .
C49 C52 2.793(6) no . .
C54 C62 2.747(6) no . .
C55 C61 2.751(6) no . .
C57 C60 2.783(6) no . .
C58 C61 2.806(6) no . .
C59 C62 2.798(7) no . .
O1 O6 3.581(6) no . 1_655
O2 N10 3.563(5) no . .
O2 C39 3.499(7) no . .
O2 C40 3.568(7) no . .
O2 C63 3.115(5) no . .
O2 C64 3.148(6) no . .
O3 O6 3.499(7) no . 1_655
O3 C3 3.203(6) no . 2_677
O3 C4 3.234(6) no . 2_677
O3 C64 3.419(7) no . .
O4 O6 3.432(7) no . 1_655
O4 C39 3.483(8) no . .
O4 C53 3.007(5) no . 1_655
O4 C54 3.599(5) no . 1_655
O4 C55 3.516(6) no . 1_655
O5 C32 3.523(7) no . .
O6 O1 3.581(6) no . 1_455
O6 O3 3.499(7) no . 1_455
O6 O4 3.432(7) no . 1_455
O6 O18 3.23(3) no . 1_455
O6 O19 2.78(3) no . 1_455
O6 C21 3.532(6) no . 1_455
O7 C5 3.549(7) no . 2_577
O7 C7 3.150(8) no . .
O8 C21 3.223(6) no . 1_455
O8 C22 3.446(5) no . 1_455
O8 C23 3.134(5) no . 1_455
O8 C32 3.572(7) no . .
O9 C27 3.526(6) no . .
O9 C31 3.251(5) no . .
O9 C32 3.253(6) no . .
O9 C33 3.551(7) no . 2_576
O10 N5 3.439(4) no . .
O10 C17 3.482(6) no . .
O10 C18 3.560(6) no . .
O10 C23 3.410(5) no . 1_455
O10 C24 3.521(5) no . 1_455
O10 C31 3.186(5) no . .
O10 C32 3.423(5) no . .
O11 C17 3.413(5) no . .
O11 C18 3.348(5) no . .
O11 C27 3.396(5) no . .
O11 C28 3.407(5) no . .
O11 C45 3.420(6) no . 1_565
O11 C46 3.349(6) no . 1_565
O11 C68 3.543(7) no . 1_564
O12 C24 3.453(5) no . 1_455
O12 C43 3.258(6) no . 2_576
O12 C45 3.262(5) no . 2_576
O12 C68 3.204(7) no . 2_577
O13 C11 3.279(6) no . 2_677
O13 C12 3.575(5) no . 2_677
O13 C13 3.210(5) no . 2_677
O13 C56 3.423(6) no . 1_655
O13 C66 3.228(7) no . 2_667
O14 C59 3.484(6) no . .
O14 C63 3.545(5) no . .
O14 C64 3.253(6) no . .
O15 N10 3.433(5) no . .
O15 C49 3.452(6) no . .
O15 C50 3.502(6) no . .
O15 C63 3.130(5) no . .
O15 C64 3.333(5) no . .
O16 C13 3.443(6) no . 1_545
O16 C14 3.362(7) no . 1_545
O16 C49 3.358(5) no . .
O16 C50 3.414(5) no . .
O16 C59 3.469(6) no . .
O16 C66 3.458(7) no . .
O18 O6 3.23(3) no . 1_655
O18 C4 3.58(2) no . 2_677
O18 C53 3.476(18) no . 1_655
O18 C54 3.404(17) no . 1_655
O18 C55 2.918(17) no . 1_655
O19 O6 2.78(3) no . 1_655
O19 C36 3.46(3) no . 2_676
O19 C37 3.38(3) no . 2_676
O19 C53 3.59(3) no . 1_655
O20 C32 3.07(6) no . .
O20 C35 3.13(6) no . 2_576
O20 C36 3.23(6) no . 2_576
O22 C7 3.48(7) no . .
O22 C21 2.77(6) no . 1_455
N3 C47 3.594(5) no . 1_565
N5 O10 3.439(4) no . .
N10 O2 3.563(5) no . .
N10 O15 3.433(5) no . .
N11 C11 3.436(7) no . 2_677
N11 C16 3.586(8) no . 2_577
N11 C17 3.383(7) no . 2_577
N12 C43 3.415(7) no . 2_567
N12 C49 3.421(7) no . 2_667
C3 O3 3.203(6) no . 2_677
C4 O3 3.234(6) no . 2_677
C4 O18 3.58(2) no . 2_677
C4 C56 3.453(7) no . 2_577
C4 C62 3.502(5) no . 2_577
C5 O7 3.549(7) no . 2_577
C6 C59 3.485(6) no . 2_577
C7 O7 3.150(8) no . .
C7 O22 3.48(7) no . .
C9 C57 3.564(6) no . 2_577
C9 C64 3.595(6) no . .
C10 C57 3.509(6) no . 2_577
C10 C62 3.542(6) no . 2_577
C11 O13 3.279(6) no . 2_677
C11 N11 3.436(7) no . 2_677
C12 O13 3.575(5) no . 2_677
C12 C47 3.504(5) no . 1_565
C13 O13 3.210(5) no . 2_677
C13 O16 3.443(6) no . 1_565
C13 C48 3.554(5) no . 1_565
C14 O16 3.362(7) no . 1_565
C16 N11 3.586(8) no . 2_577
C16 C45 3.560(5) no . 1_565
C16 C65 3.460(7) no . 2_577
C17 O10 3.482(6) no . .
C17 O11 3.413(5) no . .
C17 N11 3.383(7) no . 2_577
C18 O10 3.560(6) no . .
C18 O11 3.348(5) no . .
C18 C46 3.522(5) no . 1_565
C19 C46 3.466(5) no . 1_565
C19 C52 3.577(5) no . 1_565
C20 C52 3.515(5) no . 1_565
C21 O6 3.532(6) no . 1_655
C21 O8 3.223(6) no . 1_655
C21 O22 2.77(6) no . 1_655
C22 O8 3.446(5) no . 1_655
C23 O8 3.134(5) no . 1_655
C23 O10 3.410(5) no . 1_655
C24 O10 3.521(5) no . 1_655
C24 O12 3.453(5) no . 1_655
C24 C35 3.508(6) no . 2_676
C24 C36 3.463(6) no . 2_676
C25 C41 3.588(6) no . 2_676
C25 C52 3.580(5) no . 2_676
C27 O9 3.526(6) no . .
C27 O11 3.396(5) no . .
C27 C38 3.531(7) no . 2_676
C28 O11 3.407(5) no . .
C28 C37 3.538(6) no . 2_676
C29 C37 3.580(6) no . 2_676
C30 C36 3.511(5) no . 2_676
C30 C42 3.526(6) no . 2_676
C31 O9 3.251(5) no . .
C31 O10 3.186(5) no . .
C32 O5 3.523(7) no . .
C32 O8 3.572(7) no . .
C32 O9 3.253(6) no . .
C32 O10 3.423(5) no . .
C32 O20 3.07(6) no . .
C33 O9 3.551(7) no . 2_576
C35 O20 3.13(6) no . 2_576
C35 C24 3.508(6) no . 2_676
C36 O19 3.46(3) no . 2_676
C36 O20 3.23(6) no . 2_576
C36 C24 3.463(6) no . 2_676
C36 C30 3.511(5) no . 2_676
C37 O19 3.38(3) no . 2_676
C37 C28 3.538(6) no . 2_676
C37 C29 3.580(6) no . 2_676
C38 C27 3.531(7) no . 2_676
C38 C38 3.475(8) no . 2_676
C39 O2 3.499(7) no . .
C39 O4 3.483(8) no . .
C40 O2 3.568(7) no . .
C41 C25 3.588(6) no . 2_676
C42 C30 3.526(6) no . 2_676
C43 O12 3.258(6) no . 2_576
C43 N12 3.415(7) no . 2_567
C45 O11 3.420(6) no . 1_545
C45 O12 3.262(5) no . 2_576
C45 C16 3.560(5) no . 1_545
C46 O11 3.349(6) no . 1_545
C46 C18 3.522(5) no . 1_545
C46 C19 3.466(5) no . 1_545
C47 N3 3.594(5) no . 1_545
C47 C12 3.504(5) no . 1_545
C48 C13 3.554(5) no . 1_545
C48 C67 3.507(7) no . 2_667
C49 O15 3.452(6) no . .
C49 O16 3.358(5) no . .
C49 N12 3.421(7) no . 2_667
C50 O15 3.502(6) no . .
C50 O16 3.414(5) no . .
C52 C19 3.577(5) no . 1_545
C52 C20 3.515(5) no . 1_545
C52 C25 3.580(5) no . 2_676
C53 O4 3.007(5) no . 1_455
C53 O18 3.476(18) no . 1_455
C53 O19 3.59(3) no . 1_455
C54 O4 3.599(5) no . 1_455
C54 O18 3.404(17) no . 1_455
C55 O4 3.516(6) no . 1_455
C55 O18 2.918(17) no . 1_455
C56 O13 3.423(6) no . 1_455
C56 C4 3.453(7) no . 2_577
C57 C9 3.564(6) no . 2_577
C57 C10 3.509(6) no . 2_577
C59 O14 3.484(6) no . .
C59 O16 3.469(6) no . .
C59 C6 3.485(6) no . 2_577
C62 C4 3.502(5) no . 2_577
C62 C10 3.542(6) no . 2_577
C63 O2 3.115(5) no . .
C63 O14 3.545(5) no . .
C63 O15 3.130(5) no . .
C64 O2 3.148(6) no . .
C64 O3 3.419(7) no . .
C64 O14 3.253(6) no . .
C64 O15 3.333(5) no . .
C64 C9 3.595(6) no . .
C65 C16 3.460(7) no . 2_577
C66 O13 3.228(7) no . 2_667
C66 O16 3.458(7) no . .
C67 C48 3.507(7) no . 2_667
C68 O11 3.543(7) no . 1_546
C68 O12 3.204(7) no . 2_577
Cd1 H1B 3.3986 no . .
Cd1 H8 3.0127 no . .
Cd1 H18 3.0193 no . .
Cd1 H21A 3.3434 no . .
Cd1 H28 3.0079 no . .
Cd2 H40 3.0428 no . .
Cd2 H33A 3.4606 no . .
Cd2 H60 3.0466 no . .
Cd2 H50 3.0175 no . .
Cd2 H53B 3.3038 no . .
Cl1 H1B 3.5863 no . .
Cl2 H53B 3.2876 no . .
O1 H1B 3.0987 no . .
O1 H21A 2.6766 no . .
O2 H32B 2.8095 no . .
O3 H1B 2.8859 no . .
O5 H33A 2.7682 no . .
O5 H53B 2.7260 no . .
O6 H53B 2.7228 no . .
O7 H64B 2.9537 no . .
O17 H1B 2.4860 no . .
O17 H21A 2.7961 no . .
O19 H21A 2.9679 no . .
O20 H33A 3.3353 no . .
O20 H53B 3.5608 no . .
O21 H33A 3.2273 no . .
O21 H53B 2.5321 no . .
N2 H1A 3.1884 no . .
N2 H1B 2.8807 no . .
N2 H3 3.2324 no . .
N2 H8 2.5893 no . .
N3 H8 3.5794 no . .
N3 H11A 2.9955 no . .
N3 H11B 3.1591 no . .
N3 H13 3.2410 no . .
N3 H18 2.5829 no . .
N4 H11A 3.2220 no . .
N4 H21A 2.8548 no . .
N4 H21B 3.2021 no . .
N4 H23 3.2531 no . .
N4 H28 2.5875 no . .
N5 H8 2.5628 no . .
N5 H18 2.6597 no . .
N5 H28 2.5515 no . .
N5 H32A 3.0382 no . .
N5 H32B 3.0401 no . .
N5 H32C 3.0488 no . .
N7 H35 3.2413 no . .
N7 H40 2.5771 no . .
N7 H33A 2.9008 no . .
N7 H33B 3.1743 no . .
N8 H43A 3.1604 no . .
N8 H43B 2.9684 no . .
N8 H45 3.2417 no . .
N8 H50 2.5900 no . .
N9 H55 3.2396 no . .
N9 H60 2.5879 no . .
N9 H43B 3.0974 no . .
N9 H53A 3.1972 no . .
N9 H53B 2.8584 no . .
N10 H40 2.6168 no . .
N10 H60 2.6295 no . .
N10 H50 2.6642 no . .
N10 H64A 3.0509 no . .
N10 H64B 3.0548 no . .
N10 H64C 3.0690 no . .
N11 H66A 3.0271 no . .
N11 H66B 3.0338 no . .
N11 H66C 3.0431 no . .
N12 H68A 3.0219 no . .
N12 H68B 3.0275 no . .
N12 H68C 3.0285 no . .
C1 H3 2.6677 no . .
C1 H11A 3.1695 no . .
C1 H11B 2.4203 no . .
C1 H21A 2.4802 no . .
C1 H21B 2.7676 no . .
C2 H4 3.2521 no . .
C2 H11B 3.1357 no . .
C3 H1A 2.5928 no . .
C3 H1B 2.9185 no . .
C4 H5 2.7016 no . .
C5 H4 2.6986 no . .
C5 H7 3.2583 no . .
C6 H8 3.2581 no . .
C7 H5 3.2644 no . .
C8 H6 3.2521 no . .
C8 H18 3.3742 no . .
C9 H4 3.2820 no . .
C9 H5 3.3010 no . .
C9 H7 3.2637 no . .
C10 H3 3.2632 no . .
C10 H6 3.2726 no . .
C10 H8 3.2897 no . .
C11 H1A 2.5221 no . .
C11 H1B 3.2664 no . .
C11 H13 2.6194 no . .
C11 H21A 3.2658 no . .
C11 H21B 2.5260 no . .
C12 H14 3.2537 no . .
C13 H11A 2.7631 no . .
C13 H11B 2.6043 no . .
C14 H15 2.6858 no . .
C15 H14 2.6932 no . .
C15 H17 3.2515 no . .
C16 H18 3.2685 no . .
C17 H15 3.2557 no . .
C18 H8 3.0925 no . .
C18 H16 3.2649 no . .
C19 H14 3.2793 no . .
C19 H15 3.2848 no . .
C19 H17 3.2678 no . .
C20 H13 3.2569 no . .
C20 H16 3.2772 no . .
C20 H18 3.2883 no . .
C21 H1A 2.8010 no . .
C21 H1B 2.4371 no . .
C21 H11A 2.3447 no . .
C21 H11B 2.9607 no . .
C21 H23 2.6798 no . .
C22 H11A 2.6881 no . .
C22 H24 3.2512 no . .
C23 H11A 3.4250 no . .
C23 H21A 2.9506 no . .
C23 H21B 2.5954 no . .
C24 H25 2.6781 no . .
C25 H24 2.6856 no . .
C25 H27 3.2402 no . .
C26 H28 3.2666 no . .
C27 H25 3.2447 no . .
C28 H26 3.2624 no . .
C29 H24 3.2854 no . .
C29 H25 3.2893 no . .
C29 H27 3.2637 no . .
C30 H23 3.2629 no . .
C30 H26 3.2661 no . .
C30 H28 3.3032 no . .
C31 H8 3.0717 no . .
C31 H18 3.4033 no . .
C31 H28 3.1502 no . .
C33 H35 2.6679 no . .
C33 H43A 2.4390 no . .
C33 H43B 3.1974 no . .
C33 H53A 2.7692 no . .
C33 H53B 2.5278 no . .
C34 H36 3.2555 no . .
C34 H43A 3.2365 no . .
C35 H33A 2.8804 no . .
C35 H33B 2.5968 no . .
C36 H37 2.6843 no . .
C37 H36 2.6785 no . .
C37 H39 3.2426 no . .
C38 H40 3.2566 no . .
C39 H37 3.2472 no . .
C40 H38 3.2544 no . .
C40 H50 3.4980 no . .
C41 H36 3.2652 no . .
C41 H37 3.2941 no . .
C41 H39 3.2631 no . .
C42 H35 3.2567 no . .
C42 H38 3.2672 no . .
C42 H40 3.2801 no . .
C43 H33A 3.2667 no . .
C43 H33B 2.5125 no . .
C43 H45 2.6285 no . .
C43 H53A 2.5331 no . .
C43 H53B 3.2662 no . .
C44 H46 3.2608 no . .
C45 H43A 2.5937 no . .
C45 H43B 2.7895 no . .
C46 H47 2.6805 no . .
C47 H46 2.6958 no . .
C47 H49 3.2473 no . .
C48 H50 3.2690 no . .
C49 H47 3.2512 no . .
C50 H40 3.2366 no . .
C50 H48 3.2661 no . .
C51 H46 3.2913 no . .
C51 H47 3.2864 no . .
C51 H49 3.2651 no . .
C52 H45 3.2574 no . .
C52 H48 3.2756 no . .
C52 H50 3.2952 no . .
C53 H55 2.6634 no . .
C53 H33A 2.4500 no . .
C53 H33B 2.8515 no . .
C53 H43A 2.9401 no . .
C53 H43B 2.3351 no . .
C54 H56 3.2461 no . .
C54 H43B 2.6022 no . .
C55 H43B 3.3245 no . .
C55 H53A 2.5810 no . .
C55 H53B 2.9499 no . .
C56 H57 2.6782 no . .
C57 H56 2.6888 no . .
C57 H59 3.2546 no . .
C58 H60 3.2752 no . .
C59 H57 3.2590 no . .
C60 H58 3.2728 no . .
C61 H56 3.2886 no . .
C61 H57 3.2935 no . .
C61 H59 3.2742 no . .
C62 H55 3.2584 no . .
C62 H58 3.2774 no . .
C62 H60 3.2922 no . .
C63 H40 3.2933 no . .
C63 H60 3.0197 no . .
C63 H50 3.3809 no . .
H1A H3 2.4141 no . .
H1A H11A 3.1604 no . .
H1A H11B 2.1129 no . .
H1A H21A 2.9575 no . .
H1A H21B 2.7958 no . .
H1B H3 3.0018 no . .
H1B H11B 3.3014 no . .
H1B H21A 2.0922 no . .
H1B H21B 2.8371 no . .
H55 H56 2.3058 no . .
H55 H43B 3.5301 no . .
H55 H53A 2.4010 no . .
H55 H53B 3.0393 no . .
H3 H4 2.3095 no . .
H4 H5 2.5565 no . .
H5 H6 2.3053 no . .
H6 H7 2.3514 no . .
H7 H8 2.3052 no . .
H8 H18 2.5583 no . .
H35 H36 2.3073 no . .
H35 H33A 2.9503 no . .
H35 H33B 2.4312 no . .
H36 H37 2.5333 no . .
H11A H13 2.7500 no . .
H11A H21A 3.3088 no . .
H11A H21B 2.2232 no . .
H11A H23 3.5734 no . .
H11B H13 2.4567 no . .
H11B H21B 2.8260 no . .
H37 H38 2.2998 no . .
H13 H14 2.3024 no . .
H14 H15 2.5411 no . .
H15 H16 2.3077 no . .
H16 H17 2.3521 no . .
H17 H18 2.3187 no . .
H18 H28 3.1253 no . .
H38 H39 2.3460 no . .
H40 H39 2.3097 no . .
H40 H50 2.6966 no . .
H21A H23 3.0593 no . .
H21B H23 2.4163 no . .
H23 H24 2.3113 no . .
H24 H25 2.5333 no . .
H25 H26 2.2985 no . .
H26 H27 2.3420 no . .
H27 H28 2.3166 no . .
H56 H57 2.5319 no . .
H57 H58 2.3060 no . .
H58 H59 2.3616 no . .
H33A H43A 3.2888 no . .
H33A H53A 2.7933 no . .
H33A H53B 2.1378 no . .
H33B H43A 2.0962 no . .
H33B H43B 3.1865 no . .
H33B H53A 2.8289 no . .
H33B H53B 3.0517 no . .
H59 H60 2.3190 no . .
H60 H50 3.0457 no . .
H43A H45 2.4394 no . .
H43A H53A 2.8020 no . .
H43B H45 2.7950 no . .
H43B H53A 2.2553 no . .
H43B H53B 3.3065 no . .
H45 H46 2.3019 no . .
H46 H47 2.5395 no . .
H47 H48 2.3068 no . .
H48 H49 2.3531 no . .
H49 H50 2.3129 no . .
Cl1 H37 3.3507 no . 2_676
Cl1 H39 3.4755 no . .
Cl1 H64C 3.0564 no . .
Cl2 H5 3.3934 no . 2_577
Cl2 H7 3.5493 no . .
Cl2 H36 3.5713 no . 2_576
Cl2 H21A 3.1641 no . 1_455
Cl2 H32A 3.1289 no . .
Cl3 H17 3.4711 no . .
Cl3 H18 3.5376 no . .
Cl3 H24 3.2809 no . 1_455
Cl3 H27 3.3770 no . .
Cl3 H28 3.5290 no . .
Cl3 H33B 3.3763 no . 2_576
Cl3 H43A 3.1370 no . 2_576
Cl3 H68B 3.5744 no . 1_564
Cl3 H68B 3.4083 no . 2_577
Cl3 H68C 3.5989 no . 2_577
Cl4 H1A 3.5248 no . 2_677
Cl4 H11B 3.0829 no . 2_677
Cl4 H56 3.2729 no . 1_655
Cl4 H59 3.3406 no . .
Cl4 H49 3.4135 no . .
Cl4 H64A 3.3487 no . .
Cl4 H66B 3.2522 no . 2_667
O1 H36 3.5616 no . 2_676
O1 H37 2.8711 no . 2_676
O2 H40 3.2556 no . .
O2 H39 3.1218 no . .
O2 H64B 3.3755 no . .
O2 H64C 2.5520 no . .
O3 H55 3.4226 no . 1_655
O3 H3 2.5676 no . 2_677
O3 H4 2.6265 no . 2_677
O3 H64C 2.4428 no . .
O4 H55 3.0296 no . 1_655
O4 H37 3.0500 no . 2_676
O4 H39 2.6641 no . .
O4 H53A 2.7910 no . 1_655
O4 H53B 2.4360 no . 1_655
O5 H35 3.5316 no . 2_576
O5 H36 3.5008 no . 2_576
O5 H32A 2.9148 no . .
O5 H32B 3.2282 no . .
O6 H1B 3.3130 no . 1_455
O6 H4 2.7884 no . 2_577
O6 H5 3.0317 no . 2_577
O6 H21A 2.5789 no . 1_455
O7 H5 2.6243 no . 2_577
O7 H7 2.7762 no . .
O7 H32A 3.4405 no . .
O8 H7 3.3232 no . .
O8 H35 3.0916 no . 2_576
O8 H36 3.0090 no . 2_576
O8 H21A 2.7042 no . 1_455
O8 H21B 3.1177 no . 1_455
O8 H23 2.7352 no . 1_455
O8 H32A 2.6336 no . .
O9 H38 3.5483 no . 2_676
O9 H27 2.7833 no . .
O9 H28 3.2389 no . .
O9 H32A 3.3665 no . .
O9 H32C 2.7047 no . .
O9 H33B 2.5741 no . 2_576
O9 H43A 2.8549 no . 2_576
O10 H17 2.8070 no . .
O10 H18 2.9649 no . .
O10 H23 2.7223 no . 1_455
O10 H24 2.9425 no . 1_455
O10 H32A 3.0140 no . .
O10 H32C 3.5166 no . .
O10 H68C 3.4340 no . 2_577
O11 H17 3.1249 no . .
O11 H18 2.9938 no . .
O11 H27 2.8479 no . .
O11 H28 2.8643 no . .
O11 H45 2.8487 no . 1_565
O11 H46 2.6957 no . 1_565
O11 H68A 3.1591 no . 1_564
O11 H68B 3.1005 no . 1_564
O11 H68B 3.2274 no . 2_577
O12 H24 2.5143 no . 1_455
O12 H33B 3.2584 no . 2_576
O12 H43A 2.3303 no . 2_576
O12 H45 2.6559 no . 2_576
O12 H68A 3.4501 no . 2_577
O12 H68B 3.1491 no . 1_564
O12 H68B 2.7048 no . 2_577
O12 H68C 2.9767 no . 2_577
O13 H1A 3.4136 no . 2_677
O13 H11B 2.3716 no . 2_677
O13 H13 2.6371 no . 2_677
O13 H56 2.4791 no . 1_655
O13 H66A 3.1462 no . 2_667
O13 H66B 2.6111 no . 2_667
O13 H66C 3.4576 no . 2_667
O14 H1A 2.6521 no . 2_677
O14 H11B 2.6983 no . 2_677
O14 H59 2.6950 no . .
O14 H60 3.3954 no . .
O14 H64A 2.4545 no . .
O14 H64C 3.5139 no . .
O15 H55 3.0357 no . 1_655
O15 H56 2.9438 no . 1_655
O15 H49 2.8035 no . .
O15 H50 2.9063 no . .
O15 H64A 3.1651 no . .
O15 H64C 3.1472 no . .
O16 H13 2.8938 no . 1_545
O16 H14 2.7199 no . 1_545
O16 H59 2.8417 no . .
O16 H60 3.0955 no . .
O16 H49 3.0662 no . .
O16 H50 3.1665 no . .
O16 H66B 3.3875 no . .
O16 H66B 2.9973 no . 2_667
O16 H66C 2.7547 no . .
O17 H64C 3.2463 no . .
O18 H55 2.5420 no . 1_655
O18 H3 3.1781 no . 2_677
O18 H4 2.8781 no . 2_677
O18 H53A 3.4336 no . 1_655
O18 H53B 3.0389 no . 1_655
O18 H64C 3.0444 no . .
O19 H36 2.6289 no . 2_676
O19 H37 2.5206 no . 2_676
O19 H53B 2.7194 no . 1_655
O20 H35 2.4689 no . 2_576
O20 H36 2.6658 no . 2_576
O20 H21A 3.5449 no . 1_455
O20 H23 3.4974 no . 1_455
O20 H32A 2.1711 no . .
O20 H32B 3.2344 no . .
O20 H32C 3.5948 no . .
O21 H5 3.4427 no . 2_577
O22 H1B 3.3102 no . 1_455
O22 H5 3.2362 no . 2_577
O22 H7 2.6977 no . .
O22 H21A 2.1148 no . 1_455
O22 H21B 2.5893 no . 1_455
O22 H23 3.3727 no . 1_455
N3 H57 3.3103 no . 2_577
N3 H47 3.4115 no . 1_565
N4 H47 2.8775 no . 1_565
N7 H32B 3.3513 no . .
N8 H25 3.1291 no . 2_676
N9 H15 3.1089 no . 1_545
N10 H32B 3.5377 no . .
N11 H11A 2.5918 no . 2_677
N11 H11B 3.4343 no . 2_677
N11 H16 3.3383 no . 2_577
N11 H17 2.9558 no . 2_577
N11 H21B 2.8839 no . 2_677
N11 H23 3.2282 no . 2_677
N11 H59 3.5375 no . .
N11 H48 2.8568 no . 2_667
N12 H55 3.2159 no . 2_567
N12 H16 2.9344 no . 2_577
N12 H27 3.3645 no . 1_546
N12 H43A 3.3673 no . 2_567
N12 H43B 2.5981 no . 2_567
N12 H48 3.3484 no . 2_667
N12 H49 3.0070 no . 2_667
N12 H53A 2.9327 no . 2_567
C3 H56 3.4105 no . 2_577
C4 H1B 3.2827 no . 2_677
C4 H56 3.5802 no . 2_577
C5 H6 3.3440 no . 2_577
C5 H64B 3.1910 no . .
C6 H6 3.3237 no . 2_577
C6 H59 3.5999 no . 2_577
C6 H64A 3.5201 no . 2_577
C6 H64B 3.1285 no . .
C7 H64B 2.9396 no . .
C8 H58 3.4943 no . 2_577
C8 H64B 2.8023 no . .
C9 H57 3.5420 no . 2_577
C9 H64B 2.8524 no . .
C9 H64C 3.5158 no . .
C10 H64B 3.0666 no . .
C12 H57 3.1712 no . 2_577
C12 H47 3.4840 no . 1_565
C13 H57 3.0629 no . 2_577
C13 H66C 3.5212 no . 1_565
C14 H57 3.0698 no . 2_577
C14 H66C 3.3885 no . 1_565
C15 H58 3.1343 no . 2_577
C16 H58 3.2326 no . 2_577
C16 H43B 3.2765 no . 1_565
C16 H66A 3.2230 no . 2_577
C17 H58 3.2758 no . 2_577
C17 H45 3.4837 no . 1_565
C18 H58 3.2340 no . 2_577
C18 H46 3.3322 no . 1_565
C19 H57 3.2821 no . 2_577
C19 H58 3.1275 no . 2_577
C19 H46 3.4698 no . 1_565
C20 H57 3.1658 no . 2_577
C20 H58 3.0847 no . 2_577
C22 H36 3.5548 no . 2_676
C22 H47 3.2904 no . 1_565
C23 H36 3.4774 no . 2_676
C23 H47 3.5745 no . 1_565
C23 H68C 3.3628 no . 2_677
C24 H35 3.5909 no . 2_676
C24 H36 3.5479 no . 2_676
C24 H47 3.4688 no . 1_565
C24 H68C 3.0044 no . 2_677
C26 H68A 3.2963 no . 1_564
C27 H46 3.2252 no . 1_565
C27 H68A 2.9668 no . 1_564
C28 H37 3.5684 no . 2_676
C28 H46 2.9522 no . 1_565
C28 H47 3.2135 no . 1_565
C29 H37 3.5186 no . 2_676
C29 H46 3.5853 no . 1_565
C29 H47 2.7076 no . 1_565
C30 H47 3.0610 no . 1_565
C31 H38 3.5515 no . 2_676
C32 H35 3.3739 no . 2_576
C32 H38 3.4394 no . 2_676
C35 H24 3.4171 no . 2_676
C35 H33A 3.5381 no . 2_576
C36 H33A 3.2294 no . 2_576
C37 H38 3.3552 no . 2_676
C38 H38 3.1995 no . 2_676
C39 H32B 3.3730 no . .
C40 H32B 2.8244 no . .
C41 H32B 2.9861 no . .
C41 H32C 3.5908 no . .
C44 H25 3.0325 no . 2_676
C45 H25 2.9103 no . 2_676
C46 H25 2.8622 no . 2_676
C47 H11A 3.4953 no . 1_545
C47 H26 3.0031 no . 2_676
C48 H11A 3.2284 no . 1_545
C48 H26 3.0483 no . 2_676
C48 H68C 3.5742 no . 2_667
C49 H26 3.0984 no . 2_676
C50 H14 3.5467 no . 1_545
C50 H26 3.0973 no . 2_676
C51 H25 3.0564 no . 2_676
C51 H26 3.0355 no . 2_676
C52 H25 2.9240 no . 2_676
C52 H26 3.0043 no . 2_676
C54 H15 3.5986 no . 1_545
C55 H4 3.5447 no . 2_577
C56 H4 3.4160 no . 2_577
C56 H15 3.5270 no . 1_545
C56 H66A 3.1125 no . 2_567
C57 H15 3.5036 no . 1_545
C58 H66C 3.5396 no . .
C59 H14 3.1016 no . 1_545
C59 H15 3.5844 no . 1_545
C59 H66C 3.0625 no . .
C60 H5 3.5571 no . 2_577
C60 H14 3.0630 no . 1_545
C60 H15 3.0566 no . 1_545
C61 H5 3.4852 no . 2_577
C61 H15 2.7115 no . 1_545
C62 H4 3.5985 no . 2_577
C62 H15 2.9556 no . 1_545
C64 H3 3.5468 no . 2_677
C64 H6 3.2148 no . 2_577
C65 H11A 3.0622 no . 2_677
C65 H11B 3.5884 no . 2_677
C65 H16 3.0885 no . 2_577
C65 H17 3.4951 no . 2_577
C65 H58 3.5317 no . .
C65 H59 3.1260 no . .
C65 H48 3.1227 no . 2_667
C66 H16 3.3169 no . 2_577
C66 H56 3.5571 no . 2_567
C66 H59 3.1898 no . .
C66 H49 3.5944 no . 2_667
C67 H16 3.1757 no . 2_577
C67 H17 3.5744 no . 2_577
C67 H26 3.4388 no . 1_546
C67 H27 3.0007 no . 1_546
C67 H43A 3.4884 no . 2_567
C67 H43B 3.0549 no . 2_567
C67 H48 3.1206 no . 2_667
C67 H49 3.5545 no . 2_667
C68 H17 3.4448 no . 2_577
C68 H24 3.3217 no . 2_677
C68 H27 3.0990 no . 1_546
C68 H48 3.3945 no . 2_667
H1A Cl4 3.5248 no . 2_677
H1A O13 3.4136 no . 2_677
H1A O14 2.6521 no . 2_677
H1A H64A 3.1665 no . 2_677
H1B O6 3.3130 no . 1_655
H1B O22 3.3102 no . 1_655
H1B C4 3.2827 no . 2_677
H1B H4 2.7826 no . 2_677
H55 O3 3.4226 no . 1_455
H55 O4 3.0296 no . 1_455
H55 O15 3.0357 no . 1_455
H55 O18 2.5420 no . 1_455
H55 N12 3.2159 no . 2_567
H55 H49 3.5827 no . 1_455
H3 O3 2.5676 no . 2_677
H3 O18 3.1781 no . 2_677
H3 C64 3.5468 no . 2_677
H3 H56 3.3927 no . 2_577
H3 H64A 3.3556 no . 2_677
H3 H64C 2.8608 no . 2_677
H4 O3 2.6265 no . 2_677
H4 O6 2.7884 no . 2_577
H4 O18 2.8781 no . 2_677
H4 C55 3.5447 no . 2_577
H4 C56 3.4160 no . 2_577
H4 C62 3.5985 no . 2_577
H4 H1B 2.7826 no . 2_677
H5 Cl2 3.3934 no . 2_577
H5 O6 3.0317 no . 2_577
H5 O7 2.6243 no . 2_577
H5 O21 3.4427 no . 2_577
H5 O22 3.2362 no . 2_577
H5 C60 3.5571 no . 2_577
H5 C61 3.4852 no . 2_577
H5 H6 3.2268 no . 2_577
H6 C5 3.3440 no . 2_577
H6 C6 3.3237 no . 2_577
H6 C64 3.2148 no . 2_577
H6 H5 3.2268 no . 2_577
H6 H6 3.1866 no . 2_577
H6 H59 3.5739 no . 2_577
H6 H64A 2.6130 no . 2_577
H6 H64B 3.0728 no . 2_577
H7 Cl2 3.5493 no . .
H7 O7 2.7762 no . .
H7 O8 3.3232 no . .
H7 O22 2.6977 no . .
H7 H21B 3.3104 no . 1_455
H7 H64B 3.4579 no . .
H8 H64B 3.2660 no . .
H35 O5 3.5316 no . 2_576
H35 O8 3.0916 no . 2_576
H35 O20 2.4689 no . 2_576
H35 C24 3.5909 no . 2_676
H35 C32 3.3739 no . 2_576
H35 H24 3.4173 no . 2_676
H35 H32A 2.6932 no . 2_576
H35 H32C 3.1935 no . 2_576
H35 H33A 3.5658 no . 2_576
H36 Cl2 3.5713 no . 2_576
H36 O1 3.5616 no . 2_676
H36 O5 3.5008 no . 2_576
H36 O8 3.0090 no . 2_576
H36 O19 2.6289 no . 2_676
H36 O20 2.6658 no . 2_576
H36 C22 3.5548 no . 2_676
H36 C23 3.4774 no . 2_676
H36 C24 3.5479 no . 2_676
H36 H33A 2.9827 no . 2_576
H36 H53B 3.5132 no . 2_576
H11A N11 2.5918 no . 2_677
H11A C47 3.4953 no . 1_565
H11A C48 3.2284 no . 1_565
H11A C65 3.0622 no . 2_677
H11A H47 3.3031 no . 1_565
H11A H48 2.8288 no . 1_565
H11B Cl4 3.0829 no . 2_677
H11B O13 2.3716 no . 2_677
H11B O14 2.6983 no . 2_677
H11B N11 3.4343 no . 2_677
H11B C65 3.5884 no . 2_677
H37 Cl1 3.3507 no . 2_676
H37 O1 2.8711 no . 2_676
H37 O4 3.0500 no . 2_676
H37 O19 2.5206 no . 2_676
H37 C28 3.5684 no . 2_676
H37 C29 3.5186 no . 2_676
H37 H38 3.4306 no . 2_676
H13 O13 2.6371 no . 2_677
H13 O16 2.8938 no . 1_565
H13 H57 3.5232 no . 2_577
H13 H66B 3.3436 no . 1_565
H13 H66B 3.0493 no . 2_677
H13 H66C 3.0871 no . 1_565
H14 O16 2.7199 no . 1_565
H14 C50 3.5467 no . 1_565
H14 C59 3.1016 no . 1_565
H14 C60 3.0630 no . 1_565
H14 H57 3.5470 no . 2_577
H14 H59 3.1267 no . 1_565
H14 H60 3.0468 no . 1_565
H14 H66C 2.8308 no . 1_565
H15 N9 3.1089 no . 1_565
H15 C54 3.5986 no . 1_565
H15 C56 3.5270 no . 1_565
H15 C57 3.5036 no . 1_565
H15 C59 3.5844 no . 1_565
H15 C60 3.0566 no . 1_565
H15 C61 2.7115 no . 1_565
H15 C62 2.9556 no . 1_565
H15 H60 3.4392 no . 1_565
H15 H43B 3.5245 no . 1_565
H15 H66A 3.5293 no . 2_577
H16 N11 3.3383 no . 2_577
H16 N12 2.9344 no . 2_577
H16 C65 3.0885 no . 2_577
H16 C66 3.3169 no . 2_577
H16 C67 3.1757 no . 2_577
H16 H43B 2.8905 no . 1_565
H16 H66A 2.6666 no . 2_577
H17 Cl3 3.4711 no . .
H17 O10 2.8070 no . .
H17 O11 3.1249 no . .
H17 N11 2.9558 no . 2_577
H17 C65 3.4951 no . 2_577
H17 C67 3.5744 no . 2_577
H17 C68 3.4448 no . 2_577
H17 H23 3.5227 no . 1_455
H17 H68B 3.3862 no . 2_577
H17 H68C 2.9338 no . 2_577
H18 Cl3 3.5376 no . .
H18 O10 2.9649 no . .
H18 O11 2.9938 no . .
H18 H46 3.4259 no . 1_565
H38 O9 3.5483 no . 2_676
H38 C31 3.5515 no . 2_676
H38 C32 3.4394 no . 2_676
H38 C37 3.3552 no . 2_676
H38 C38 3.1995 no . 2_676
H38 H37 3.4306 no . 2_676
H38 H38 3.1947 no . 2_676
H38 H32C 2.7447 no . 2_676
H40 O2 3.2556 no . .
H40 H32B 2.9163 no . .
H21A Cl2 3.1641 no . 1_655
H21A O6 2.5789 no . 1_655
H21A O8 2.7042 no . 1_655
H21A O20 3.5449 no . 1_655
H21A O22 2.1148 no . 1_655
H21B O8 3.1177 no . 1_655
H21B O22 2.5893 no . 1_655
H21B N11 2.8839 no . 2_677
H21B H7 3.3104 no . 1_655
H39 Cl1 3.4755 no . .
H39 O2 3.1218 no . .
H39 O4 2.6641 no . .
H39 H53A 3.3026 no . 1_655
H23 O8 2.7352 no . 1_655
H23 O10 2.7223 no . 1_655
H23 O20 3.4974 no . 1_655
H23 O22 3.3727 no . 1_655
H23 N11 3.2282 no . 2_677
H23 H17 3.5227 no . 1_655
H23 H68C 3.2793 no . 2_677
H24 Cl3 3.2809 no . 1_655
H24 O10 2.9425 no . 1_655
H24 O12 2.5143 no . 1_655
H24 C35 3.4171 no . 2_676
H24 C68 3.3217 no . 2_677
H24 H35 3.4173 no . 2_676
H24 H68A 3.3150 no . 2_677
H24 H68B 3.5727 no . 2_677
H24 H68C 2.6216 no . 2_677
H25 N8 3.1291 no . 2_676
H25 C44 3.0325 no . 2_676
H25 C45 2.9103 no . 2_676
H25 C46 2.8622 no . 2_676
H25 C51 3.0564 no . 2_676
H25 C52 2.9240 no . 2_676
H25 H45 3.4211 no . 2_676
H25 H46 3.3587 no . 2_676
H26 C47 3.0031 no . 2_676
H26 C48 3.0483 no . 2_676
H26 C49 3.0984 no . 2_676
H26 C50 3.0973 no . 2_676
H26 C51 3.0355 no . 2_676
H26 C52 3.0043 no . 2_676
H26 C67 3.4388 no . 1_564
H26 H47 3.5234 no . 2_676
H26 H48 3.5766 no . 2_676
H26 H68A 3.0953 no . 1_564
H27 Cl3 3.3770 no . .
H27 O9 2.7833 no . .
H27 O11 2.8479 no . .
H27 N12 3.3645 no . 1_564
H27 C67 3.0007 no . 1_564
H27 C68 3.0990 no . 1_564
H27 H46 3.3546 no . 1_565
H27 H68A 2.4673 no . 1_564
H27 H68B 3.4600 no . 1_564
H28 Cl3 3.5290 no . .
H28 O9 3.2389 no . .
H28 O11 2.8643 no . .
H28 H46 2.8808 no . 1_565
H28 H47 3.5172 no . 1_565
H56 Cl4 3.2729 no . 1_455
H56 O13 2.4791 no . 1_455
H56 O15 2.9438 no . 1_455
H56 C3 3.4105 no . 2_577
H56 C4 3.5802 no . 2_577
H56 C66 3.5571 no . 2_567
H56 H3 3.3927 no . 2_577
H56 H66A 2.8012 no . 2_567
H56 H66B 3.5396 no . 2_567
H57 N3 3.3103 no . 2_577
H57 C9 3.5420 no . 2_577
H57 C12 3.1712 no . 2_577
H57 C13 3.0629 no . 2_577
H57 C14 3.0698 no . 2_577
H57 C19 3.2821 no . 2_577
H57 C20 3.1658 no . 2_577
H57 H13 3.5232 no . 2_577
H57 H14 3.5470 no . 2_577
H58 C8 3.4943 no . 2_577
H58 C15 3.1343 no . 2_577
H58 C16 3.2326 no . 2_577
H58 C17 3.2758 no . 2_577
H58 C18 3.2340 no . 2_577
H58 C19 3.1275 no . 2_577
H58 C20 3.0847 no . 2_577
H58 C65 3.5317 no . .
H58 H66C 3.3652 no . .
H32A Cl2 3.1289 no . .
H32A O5 2.9148 no . .
H32A O7 3.4405 no . .
H32A O8 2.6336 no . .
H32A O9 3.3665 no . .
H32A O10 3.0140 no . .
H32A O20 2.1711 no . .
H32A H35 2.6932 no . 2_576
H32B O5 3.2282 no . .
H32B O20 3.2344 no . .
H32B N7 3.3513 no . .
H32B N10 3.5377 no . .
H32B C39 3.3730 no . .
H32B C40 2.8244 no . .
H32B C41 2.9861 no . .
H32B H40 2.9163 no . .
H32C O9 2.7047 no . .
H32C O10 3.5166 no . .
H32C O20 3.5948 no . .
H32C C41 3.5908 no . .
H32C H35 3.1935 no . 2_576
H32C H38 2.7447 no . 2_676
H32C H33B 3.1757 no . 2_576
H33A C35 3.5381 no . 2_576
H33A C36 3.2294 no . 2_576
H33A H35 3.5658 no . 2_576
H33A H36 2.9827 no . 2_576
H33B Cl3 3.3763 no . 2_576
H33B O9 2.5741 no . 2_576
H33B O12 3.2584 no . 2_576
H33B H32C 3.1757 no . 2_576
H59 Cl4 3.3406 no . .
H59 O14 2.6950 no . .
H59 O16 2.8417 no . .
H59 N11 3.5375 no . .
H59 C6 3.5999 no . 2_577
H59 C65 3.1260 no . .
H59 C66 3.1898 no . .
H59 H6 3.5739 no . 2_577
H59 H14 3.1267 no . 1_545
H59 H66C 2.4555 no . .
H60 O14 3.3954 no . .
H60 O16 3.0955 no . .
H60 H14 3.0468 no . 1_545
H60 H15 3.4392 no . 1_545
H43A Cl3 3.1370 no . 2_576
H43A O9 2.8549 no . 2_576
H43A O12 2.3303 no . 2_576
H43A N12 3.3673 no . 2_567
H43A C67 3.4884 no . 2_567
H43B N12 2.5981 no . 2_567
H43B C16 3.2765 no . 1_545
H43B C67 3.0549 no . 2_567
H43B H15 3.5245 no . 1_545
H43B H16 2.8905 no . 1_545
H45 O11 2.8487 no . 1_545
H45 O12 2.6559 no . 2_576
H45 C17 3.4837 no . 1_545
H45 H25 3.4211 no . 2_676
H45 H68A 3.4052 no . 1_554
H45 H68B 3.3716 no . 1_554
H45 H68B 2.9685 no . 2_567
H46 O11 2.6957 no . 1_545
H46 C18 3.3322 no . 1_545
H46 C19 3.4698 no . 1_545
H46 C27 3.2252 no . 1_545
H46 C28 2.9522 no . 1_545
H46 C29 3.5853 no . 1_545
H46 H18 3.4259 no . 1_545
H46 H25 3.3587 no . 2_676
H46 H27 3.3546 no . 1_545
H46 H28 2.8808 no . 1_545
H46 H68A 3.2694 no . 1_554
H47 N3 3.4115 no . 1_545
H47 N4 2.8775 no . 1_545
H47 C12 3.4840 no . 1_545
H47 C22 3.2904 no . 1_545
H47 C23 3.5745 no . 1_545
H47 C24 3.4688 no . 1_545
H47 C28 3.2135 no . 1_545
H47 C29 2.7076 no . 1_545
H47 C30 3.0610 no . 1_545
H47 H11A 3.3031 no . 1_545
H47 H26 3.5234 no . 2_676
H47 H28 3.5172 no . 1_545
H48 N11 2.8568 no . 2_667
H48 N12 3.3484 no . 2_667
H48 C65 3.1227 no . 2_667
H48 C67 3.1206 no . 2_667
H48 C68 3.3945 no . 2_667
H48 H11A 2.8288 no . 1_545
H48 H26 3.5766 no . 2_676
H48 H68A 3.5940 no . 2_667
H48 H68C 2.9328 no . 2_667
H49 Cl4 3.4135 no . .
H49 O15 2.8035 no . .
H49 O16 3.0662 no . .
H49 N12 3.0070 no . 2_667
H49 C66 3.5944 no . 2_667
H49 C67 3.5545 no . 2_667
H49 H55 3.5827 no . 1_655
H49 H66A 3.4811 no . 2_667
H49 H66B 3.1194 no . 2_667
H50 O15 2.9063 no . .
H50 O16 3.1665 no . .
H53A O4 2.7910 no . 1_455
H53A O18 3.4336 no . 1_455
H53A N12 2.9327 no . 2_567
H53A H39 3.3026 no . 1_455
H53B O4 2.4360 no . 1_455
H53B O18 3.0389 no . 1_455
H53B O19 2.7194 no . 1_455
H53B H36 3.5132 no . 2_576
H64A Cl4 3.3487 no . .
H64A O14 2.4545 no . .
H64A O15 3.1651 no . .
H64A C6 3.5201 no . 2_577
H64A H1A 3.1665 no . 2_677
H64A H3 3.3556 no . 2_677
H64A H6 2.6130 no . 2_577
H64B O2 3.3755 no . .
H64B C5 3.1910 no . .
H64B C6 3.1285 no . .
H64B C7 2.9396 no . .
H64B C8 2.8023 no . .
H64B C9 2.8524 no . .
H64B C10 3.0666 no . .
H64B H6 3.0728 no . 2_577
H64B H7 3.4579 no . .
H64B H8 3.2660 no . .
H64C Cl1 3.0564 no . .
H64C O2 2.5520 no . .
H64C O3 2.4428 no . .
H64C O14 3.5139 no . .
H64C O15 3.1472 no . .
H64C O17 3.2463 no . .
H64C O18 3.0444 no . .
H64C C9 3.5158 no . .
H64C H3 2.8608 no . 2_677
H66A O13 3.1462 no . 2_667
H66A C16 3.2230 no . 2_577
H66A C56 3.1125 no . 2_567
H66A H15 3.5293 no . 2_577
H66A H16 2.6666 no . 2_577
H66A H56 2.8012 no . 2_567
H66A H49 3.4811 no . 2_667
H66B Cl4 3.2522 no . 2_667
H66B O13 2.6111 no . 2_667
H66B O16 3.3875 no . .
H66B O16 2.9973 no . 2_667
H66B H13 3.3436 no . 1_545
H66B H13 3.0493 no . 2_677
H66B H56 3.5396 no . 2_567
H66B H49 3.1194 no . 2_667
H66C O13 3.4576 no . 2_667
H66C O16 2.7547 no . .
H66C C13 3.5212 no . 1_545
H66C C14 3.3885 no . 1_545
H66C C58 3.5396 no . .
H66C C59 3.0625 no . .
H66C H13 3.0871 no . 1_545
H66C H14 2.8308 no . 1_545
H66C H58 3.3652 no . .
H66C H59 2.4555 no . .
H68A O11 3.1591 no . 1_546
H68A O12 3.4501 no . 2_577
H68A C26 3.2963 no . 1_546
H68A C27 2.9668 no . 1_546
H68A H24 3.3150 no . 2_677
H68A H26 3.0953 no . 1_546
H68A H27 2.4673 no . 1_546
H68A H45 3.4052 no . 1_556
H68A H46 3.2694 no . 1_556
H68A H48 3.5940 no . 2_667
H68B Cl3 3.5744 no . 1_546
H68B Cl3 3.4083 no . 2_577
H68B O11 3.1005 no . 1_546
H68B O11 3.2274 no . 2_577
H68B O12 3.1491 no . 1_546
H68B O12 2.7048 no . 2_577
H68B H17 3.3862 no . 2_577
H68B H24 3.5727 no . 2_677
H68B H27 3.4600 no . 1_546
H68B H45 3.3716 no . 1_556
H68B H45 2.9685 no . 2_567
H68B H68B 3.4710 no . 2_568
H68C Cl3 3.5989 no . 2_577
H68C O10 3.4340 no . 2_577
H68C O12 2.9767 no . 2_577
H68C C23 3.3628 no . 2_677
H68C C24 3.0044 no . 2_677
H68C C48 3.5742 no . 2_667
H68C H17 2.9338 no . 2_577
H68C H23 3.2793 no . 2_677
H68C H24 2.6216 no . 2_677
H68C H48 2.9328 no . 2_667

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

#==============================================================================
# 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 995639'
