# 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_TQPHEN-Cd(ClO4)2-131116

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

_chemical_formula_sum            'C47 H40 Cd Cl2 N6 O9'
_chemical_formula_moiety         'C47 H40 Cd Cl2 N6 O9'
_chemical_formula_weight         1016.18
_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                   11.703(6)
_cell_length_b                   12.445(7)
_cell_length_c                   16.362(8)
_cell_angle_alpha                102.022(6)
_cell_angle_beta                 93.925(4)
_cell_angle_gamma                111.880(7)
_cell_volume                     2134.6(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5357
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036.00
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.959

#==============================================================================
# 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            20959
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_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             9565
_reflns_number_gt                8858
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1029
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9565
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0504P)²+3.0695P] 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         1.370
_refine_diff_density_min         -0.950
_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 0.498090(14) 0.492904(14) 0.247373(10) 0.01913(6) Uani 1.0 2 d . . .
Cl1 Cl 0.86369(6) 0.32299(6) 0.06617(4) 0.03100(14) Uani 1.0 2 d . . .
Cl2 Cl 0.77128(9) 0.11273(7) 0.45880(6) 0.0490(2) Uani 1.0 2 d . . .
O1 O 0.8480(3) 0.3258(3) -0.02054(15) 0.0492(6) Uani 1.0 2 d . . .
O2 O 0.7467(3) 0.3001(3) 0.09572(16) 0.0498(6) Uani 1.0 2 d . . .
O3 O 0.9041(3) 0.2281(3) 0.07262(16) 0.0481(6) Uani 1.0 2 d . . .
O4 O 0.9554(3) 0.4334(3) 0.1167(3) 0.0744(10) Uani 1.0 2 d . . .
O5 O 0.8419(3) 0.2344(3) 0.4983(2) 0.0723(10) Uani 1.0 2 d . . .
O6 O 0.6564(5) 0.1077(5) 0.4199(5) 0.176(3) Uani 1.0 2 d . . .
O7 O 0.8196(7) 0.0760(4) 0.3896(4) 0.171(3) Uani 1.0 2 d . . .
O8 O 0.7471(10) 0.0351(5) 0.5048(4) 0.216(4) Uani 1.0 2 d . . .
O9 O 0.7409(4) 0.0202(3) 0.1004(3) 0.0639(10) Uani 0.7500 2 d . . .
O10 O 0.8527(11) 0.0131(11) 0.2397(9) 0.070(4) Uani 0.2500 2 d . . .
N1 N 0.31754(17) 0.52294(17) 0.20175(12) 0.0187(4) Uani 1.0 2 d . . .
N2 N 0.53164(18) 0.69193(18) 0.32177(13) 0.0212(4) Uani 1.0 2 d . . .
N3 N 0.34136(18) 0.30890(17) 0.19002(13) 0.0205(4) Uani 1.0 2 d . . .
N4 N 0.53583(18) 0.55814(18) 0.11609(13) 0.0208(4) Uani 1.0 2 d . . .
N5 N 0.70263(18) 0.59042(18) 0.30265(13) 0.0214(4) Uani 1.0 2 d . . .
N6 N 0.43068(19) 0.47953(19) 0.39024(13) 0.0231(4) Uani 1.0 2 d . . .
C1 C 0.3244(3) 0.6418(2) 0.24093(15) 0.0202(5) Uani 1.0 2 d . . .
C2 C 0.4322(3) 0.7264(2) 0.29436(16) 0.0224(5) Uani 1.0 2 d . . .
C3 C 0.4420(3) 0.8435(3) 0.32481(19) 0.0342(6) Uani 1.0 2 d . . .
C4 C 0.3452(3) 0.8752(3) 0.3018(3) 0.0401(7) Uani 1.0 2 d . . .
C5 C 0.2376(3) 0.7912(3) 0.25011(19) 0.0339(6) Uani 1.0 2 d . . .
C6 C 0.2263(3) 0.6745(3) 0.21943(17) 0.0261(5) Uani 1.0 2 d . . .
C7 C 0.2122(2) 0.4244(3) 0.21963(16) 0.0230(5) Uani 1.0 2 d . . .
C8 C 0.2287(3) 0.3072(3) 0.19559(16) 0.0221(5) Uani 1.0 2 d . . .
C9 C 0.1213(3) 0.1994(3) 0.17958(19) 0.0295(6) Uani 1.0 2 d . . .
C10 C 0.1332(3) 0.0926(3) 0.15640(19) 0.0335(6) Uani 1.0 2 d . . .
C11 C 0.2702(3) -0.0158(3) 0.1162(2) 0.0373(7) Uani 1.0 2 d . . .
C12 C 0.3865(3) -0.0113(3) 0.1059(2) 0.0398(7) Uani 1.0 2 d . . .
C13 C 0.4895(3) 0.0996(3) 0.12302(19) 0.0338(6) Uani 1.0 2 d . . .
C14 C 0.4743(3) 0.2046(3) 0.15083(16) 0.0255(5) Uani 1.0 2 d . . .
C15 C 0.3555(3) 0.2030(2) 0.16341(15) 0.0222(5) Uani 1.0 2 d . . .
C16 C 0.2512(3) 0.0909(3) 0.14563(17) 0.0279(6) Uani 1.0 2 d . . .
C17 C 0.3149(2) 0.5091(2) 0.10914(14) 0.0204(5) Uani 1.0 2 d . . .
C18 C 0.4412(2) 0.5855(2) 0.09268(14) 0.0202(5) Uani 1.0 2 d . . .
C19 C 0.4552(3) 0.6815(3) 0.05552(16) 0.0246(5) Uani 1.0 2 d . . .
C20 C 0.5718(3) 0.7513(3) 0.04357(16) 0.0271(5) Uani 1.0 2 d . . .
C21 C 0.7949(3) 0.7843(3) 0.04711(18) 0.0321(6) Uani 1.0 2 d . . .
C22 C 0.8881(3) 0.7467(3) 0.06173(19) 0.0350(7) Uani 1.0 2 d . . .
C23 C 0.8655(3) 0.6453(3) 0.09385(18) 0.0330(6) Uani 1.0 2 d . . .
C24 C 0.7501(3) 0.5836(3) 0.11257(16) 0.0269(5) Uani 1.0 2 d . . .
C25 C 0.6518(3) 0.6209(3) 0.09799(15) 0.0212(5) Uani 1.0 2 d . . .
C26 C 0.6738(3) 0.7212(3) 0.06329(16) 0.0246(5) Uani 1.0 2 d . . .
C27 C 0.6553(3) 0.7667(2) 0.30591(17) 0.0243(5) Uani 1.0 2 d . . .
C28 C 0.7473(3) 0.7076(3) 0.31390(16) 0.0229(5) Uani 1.0 2 d . . .
C29 C 0.8763(3) 0.7804(3) 0.33491(17) 0.0284(6) Uani 1.0 2 d . . .
C30 C 0.9586(3) 0.7276(3) 0.34384(17) 0.0303(6) Uani 1.0 2 d . . .
C31 C 0.9928(3) 0.5424(3) 0.34799(18) 0.0329(6) Uani 1.0 2 d . . .
C32 C 0.9429(3) 0.4224(3) 0.34205(18) 0.0337(6) Uani 1.0 2 d . . .
C33 C 0.8124(3) 0.3563(3) 0.32341(17) 0.0299(6) Uani 1.0 2 d . . .
C34 C 0.7343(3) 0.4123(3) 0.30997(16) 0.0253(5) Uani 1.0 2 d . . .
C35 C 0.7834(3) 0.5355(3) 0.31484(15) 0.0225(5) Uani 1.0 2 d . . .
C36 C 0.9145(3) 0.6030(3) 0.33482(16) 0.0260(5) Uani 1.0 2 d . . .
C37 C 0.5357(3) 0.6933(3) 0.41314(15) 0.0244(5) Uani 1.0 2 d . . .
C38 C 0.4292(3) 0.5857(3) 0.42474(15) 0.0232(5) Uani 1.0 2 d . . .
C39 C 0.3343(3) 0.5996(3) 0.46958(16) 0.0267(5) Uani 1.0 2 d . . .
C40 C 0.2389(3) 0.4994(3) 0.47731(16) 0.0282(6) Uani 1.0 2 d . . .
C41 C 0.1462(3) 0.2780(3) 0.45427(18) 0.0329(6) Uani 1.0 2 d . . .
C42 C 0.1557(3) 0.1710(3) 0.4260(2) 0.0375(7) Uani 1.0 2 d . . .
C43 C 0.2580(3) 0.1656(3) 0.38725(18) 0.0346(6) Uani 1.0 2 d . . .
C44 C 0.3480(3) 0.2668(3) 0.37539(17) 0.0278(6) Uani 1.0 2 d . . .
C45 C 0.3406(3) 0.3792(3) 0.40354(15) 0.0219(5) Uani 1.0 2 d . . .
C46 C 0.2398(3) 0.3852(3) 0.44548(16) 0.0256(5) Uani 1.0 2 d . . .
C47 C 0.7645(5) 0.0336(4) 0.1912(3) 0.0581(10) Uani 1.0 2 d . . .
H3 H 0.5152 0.9015 0.3614 0.0411 Uiso 1.0 2 calc R . .
H4 H 0.3529 0.9554 0.3218 0.0481 Uiso 1.0 2 calc R . .
H5 H 0.1709 0.8132 0.2354 0.0407 Uiso 1.0 2 calc R . .
H6 H 0.1520 0.6168 0.1838 0.0313 Uiso 1.0 2 calc R . .
H7A H 0.1334 0.4161 0.1873 0.0276 Uiso 1.0 2 calc R . .
H7B H 0.2066 0.4436 0.2807 0.0276 Uiso 1.0 2 calc R . .
H9 H 0.0417 0.2012 0.1849 0.0355 Uiso 1.0 2 calc R . .
H10 H 0.0622 0.0196 0.1475 0.0402 Uiso 1.0 2 calc R . .
H11 H 0.2013 -0.0911 0.1037 0.0447 Uiso 1.0 2 calc R . .
H12 H 0.3982 -0.0835 0.0870 0.0477 Uiso 1.0 2 calc R . .
H13 H 0.5699 0.1015 0.1153 0.0405 Uiso 1.0 2 calc R . .
H14 H 0.5442 0.2789 0.1617 0.0306 Uiso 1.0 2 calc R . .
H17A H 0.2507 0.5337 0.0862 0.0244 Uiso 1.0 2 calc R . .
H17B H 0.2932 0.4241 0.0804 0.0244 Uiso 1.0 2 calc R . .
H19 H 0.3849 0.6974 0.0391 0.0295 Uiso 1.0 2 calc R . .
H20 H 0.5841 0.8195 0.0222 0.0325 Uiso 1.0 2 calc R . .
H21 H 0.8113 0.8532 0.0259 0.0386 Uiso 1.0 2 calc R . .
H22 H 0.9689 0.7892 0.0502 0.0420 Uiso 1.0 2 calc R . .
H23 H 0.9310 0.6191 0.1027 0.0396 Uiso 1.0 2 calc R . .
H24 H 0.7363 0.5163 0.1352 0.0323 Uiso 1.0 2 calc R . .
H27A H 0.6874 0.8459 0.3471 0.0291 Uiso 1.0 2 calc R . .
H27B H 0.6475 0.7792 0.2483 0.0291 Uiso 1.0 2 calc R . .
H29 H 0.9055 0.8646 0.3427 0.0341 Uiso 1.0 2 calc R . .
H30 H 1.0457 0.7750 0.3562 0.0363 Uiso 1.0 2 calc R . .
H31 H 1.0807 0.5856 0.3610 0.0394 Uiso 1.0 2 calc R . .
H32 H 0.9965 0.3828 0.3505 0.0404 Uiso 1.0 2 calc R . .
H33 H 0.7787 0.2730 0.3202 0.0359 Uiso 1.0 2 calc R . .
H34 H 0.6466 0.3676 0.2973 0.0304 Uiso 1.0 2 calc R . .
H37A H 0.5298 0.7674 0.4451 0.0293 Uiso 1.0 2 calc R . .
H37B H 0.6160 0.6926 0.4357 0.0293 Uiso 1.0 2 calc R . .
H39 H 0.3370 0.6770 0.4938 0.0320 Uiso 1.0 2 calc R . .
H40 H 0.1717 0.5066 0.5042 0.0339 Uiso 1.0 2 calc R . .
H41 H 0.0765 0.2808 0.4799 0.0394 Uiso 1.0 2 calc R . .
H42 H 0.0930 0.0997 0.4326 0.0450 Uiso 1.0 2 calc R . .
H43 H 0.2646 0.0907 0.3691 0.0415 Uiso 1.0 2 calc R . .
H44 H 0.4156 0.2616 0.3482 0.0333 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 N1 2.377(3) yes . .
Cd1 N2 2.393(3) yes . .
Cd1 N3 2.2863(18) yes . .
Cd1 N4 2.461(3) yes . .
Cd1 N5 2.259(2) yes . .
Cd1 N6 2.536(3) yes . .
Cl1 O1 1.427(3) yes . .
Cl1 O2 1.430(3) yes . .
Cl1 O3 1.446(4) yes . .
Cl1 O4 1.424(3) yes . .
Cl2 O5 1.408(3) yes . .
Cl2 O6 1.421(6) yes . .
Cl2 O7 1.369(7) yes . .
Cl2 O8 1.308(7) yes . .
O9 C47 1.456(7) yes . .
O10 C47 1.388(17) yes . .
N1 C1 1.454(4) yes . .
N1 C7 1.477(3) yes . .
N1 C17 1.486(4) yes . .
N2 C2 1.456(4) yes . .
N2 C27 1.476(3) yes . .
N2 C37 1.489(4) yes . .
N3 C8 1.321(4) yes . .
N3 C15 1.374(4) yes . .
N4 C18 1.329(4) yes . .
N4 C25 1.379(3) yes . .
N5 C28 1.320(4) yes . .
N5 C35 1.384(4) yes . .
N6 C38 1.331(4) yes . .
N6 C45 1.372(4) yes . .
C1 C2 1.393(3) yes . .
C1 C6 1.400(5) yes . .
C2 C3 1.397(5) yes . .
C3 C4 1.385(6) yes . .
C4 C5 1.378(4) yes . .
C5 C6 1.386(5) yes . .
C7 C8 1.517(5) yes . .
C8 C9 1.414(4) yes . .
C9 C10 1.366(5) yes . .
C10 C16 1.412(5) yes . .
C11 C12 1.365(6) yes . .
C11 C16 1.418(5) yes . .
C12 C13 1.410(4) yes . .
C13 C14 1.373(5) yes . .
C14 C15 1.413(4) yes . .
C15 C16 1.426(3) yes . .
C17 C18 1.508(4) yes . .
C18 C19 1.412(4) yes . .
C19 C20 1.371(4) yes . .
C20 C26 1.414(5) yes . .
C21 C22 1.362(6) yes . .
C21 C26 1.415(4) yes . .
C22 C23 1.409(5) yes . .
C23 C24 1.375(4) yes . .
C24 C25 1.414(5) yes . .
C25 C26 1.422(5) yes . .
C27 C28 1.525(5) yes . .
C28 C29 1.414(4) yes . .
C29 C30 1.368(5) yes . .
C30 C36 1.411(5) yes . .
C31 C32 1.365(5) yes . .
C31 C36 1.419(6) yes . .
C32 C33 1.413(4) yes . .
C33 C34 1.372(5) yes . .
C34 C35 1.404(4) yes . .
C35 C36 1.422(4) yes . .
C37 C38 1.509(4) yes . .
C38 C39 1.415(5) yes . .
C39 C40 1.365(4) yes . .
C40 C46 1.412(5) yes . .
C41 C42 1.365(5) yes . .
C41 C46 1.419(4) yes . .
C42 C43 1.410(5) yes . .
C43 C44 1.369(4) yes . .
C44 C45 1.416(5) yes . .
C45 C46 1.422(4) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Cd1 N2 73.98(7) yes . . .
N1 Cd1 N3 72.22(9) yes . . .
N1 Cd1 N4 74.57(8) yes . . .
N1 Cd1 N5 142.96(8) yes . . .
N1 Cd1 N6 90.68(8) yes . . .
N2 Cd1 N3 141.21(9) yes . . .
N2 Cd1 N4 90.33(8) yes . . .
N2 Cd1 N5 72.09(8) yes . . .
N2 Cd1 N6 73.58(8) yes . . .
N3 Cd1 N4 98.47(8) yes . . .
N3 Cd1 N5 144.61(9) yes . . .
N3 Cd1 N6 88.29(7) yes . . .
N4 Cd1 N5 91.13(8) yes . . .
N4 Cd1 N6 160.82(9) yes . . .
N5 Cd1 N6 93.65(8) yes . . .
O1 Cl1 O2 108.90(17) yes . . .
O1 Cl1 O3 108.85(18) yes . . .
O1 Cl1 O4 110.96(19) yes . . .
O2 Cl1 O3 109.54(18) yes . . .
O2 Cl1 O4 109.89(18) yes . . .
O3 Cl1 O4 108.67(19) yes . . .
O5 Cl2 O6 105.5(3) yes . . .
O5 Cl2 O7 110.6(3) yes . . .
O5 Cl2 O8 118.9(3) yes . . .
O6 Cl2 O7 101.3(5) yes . . .
O6 Cl2 O8 108.5(6) yes . . .
O7 Cl2 O8 110.3(5) yes . . .
Cd1 N1 C1 112.73(13) yes . . .
Cd1 N1 C7 104.85(18) yes . . .
Cd1 N1 C17 104.26(16) yes . . .
C1 N1 C7 114.3(2) yes . . .
C1 N1 C17 109.1(2) yes . . .
C7 N1 C17 111.12(16) yes . . .
Cd1 N2 C2 111.96(13) yes . . .
Cd1 N2 C27 104.26(16) yes . . .
Cd1 N2 C37 106.55(17) yes . . .
C2 N2 C27 113.7(3) yes . . .
C2 N2 C37 109.7(3) yes . . .
C27 N2 C37 110.38(18) yes . . .
Cd1 N3 C8 113.58(17) yes . . .
Cd1 N3 C15 126.17(17) yes . . .
C8 N3 C15 119.51(19) yes . . .
Cd1 N4 C18 106.97(16) yes . . .
Cd1 N4 C25 124.84(17) yes . . .
C18 N4 C25 118.6(3) yes . . .
Cd1 N5 C28 115.15(19) yes . . .
Cd1 N5 C35 124.79(15) yes . . .
C28 N5 C35 119.6(2) yes . . .
Cd1 N6 C38 105.64(18) yes . . .
Cd1 N6 C45 123.34(15) yes . . .
C38 N6 C45 118.4(3) yes . . .
N1 C1 C2 120.3(3) yes . . .
N1 C1 C6 119.80(19) yes . . .
C2 C1 C6 119.7(3) yes . . .
N2 C2 C1 120.4(3) yes . . .
N2 C2 C3 120.0(2) yes . . .
C1 C2 C3 119.6(3) yes . . .
C2 C3 C4 120.2(3) yes . . .
C3 C4 C5 120.4(3) yes . . .
C4 C5 C6 120.2(4) yes . . .
C1 C6 C5 120.0(3) yes . . .
N1 C7 C8 111.1(3) yes . . .
N3 C8 C7 119.45(19) yes . . .
N3 C8 C9 122.4(3) yes . . .
C7 C8 C9 118.1(3) yes . . .
C8 C9 C10 119.3(3) yes . . .
C9 C10 C16 119.9(3) yes . . .
C12 C11 C16 120.5(3) yes . . .
C11 C12 C13 120.6(4) yes . . .
C12 C13 C14 120.4(4) yes . . .
C13 C14 C15 120.4(3) yes . . .
N3 C15 C14 119.8(2) yes . . .
N3 C15 C16 121.1(3) yes . . .
C14 C15 C16 119.1(3) yes . . .
C10 C16 C11 123.4(3) yes . . .
C10 C16 C15 117.7(3) yes . . .
C11 C16 C15 118.9(3) yes . . .
N1 C17 C18 109.49(16) yes . . .
N4 C18 C17 116.4(3) yes . . .
N4 C18 C19 123.2(3) yes . . .
C17 C18 C19 120.4(3) yes . . .
C18 C19 C20 119.0(3) yes . . .
C19 C20 C26 119.5(3) yes . . .
C22 C21 C26 120.4(3) yes . . .
C21 C22 C23 120.5(3) yes . . .
C22 C23 C24 120.9(4) yes . . .
C23 C24 C25 119.7(3) yes . . .
N4 C25 C24 119.5(3) yes . . .
N4 C25 C26 121.1(3) yes . . .
C24 C25 C26 119.3(3) yes . . .
C20 C26 C21 122.6(3) yes . . .
C20 C26 C25 118.2(3) yes . . .
C21 C26 C25 119.2(3) yes . . .
N2 C27 C28 110.9(3) yes . . .
N5 C28 C27 118.4(2) yes . . .
N5 C28 C29 122.6(3) yes . . .
C27 C28 C29 119.0(3) yes . . .
C28 C29 C30 119.0(3) yes . . .
C29 C30 C36 120.2(3) yes . . .
C32 C31 C36 120.5(3) yes . . .
C31 C32 C33 120.8(4) yes . . .
C32 C33 C34 120.0(3) yes . . .
C33 C34 C35 120.3(3) yes . . .
N5 C35 C34 119.2(3) yes . . .
N5 C35 C36 120.7(3) yes . . .
C34 C35 C36 120.1(3) yes . . .
C30 C36 C31 123.8(3) yes . . .
C30 C36 C35 117.9(3) yes . . .
C31 C36 C35 118.3(3) yes . . .
N2 C37 C38 110.22(17) yes . . .
N6 C38 C37 116.1(3) yes . . .
N6 C38 C39 123.2(3) yes . . .
C37 C38 C39 120.8(3) yes . . .
C38 C39 C40 118.6(3) yes . . .
C39 C40 C46 120.2(3) yes . . .
C42 C41 C46 120.3(3) yes . . .
C41 C42 C43 120.4(3) yes . . .
C42 C43 C44 120.8(4) yes . . .
C43 C44 C45 120.2(3) yes . . .
N6 C45 C44 119.4(3) yes . . .
N6 C45 C46 121.6(3) yes . . .
C44 C45 C46 119.0(3) yes . . .
C40 C46 C41 123.1(3) yes . . .
C40 C46 C45 117.7(3) yes . . .
C41 C46 C45 119.3(3) yes . . .
O9 C47 O10 130.6(8) yes . . .
C2 C3 H3 119.917 no . . .
C4 C3 H3 119.925 no . . .
C3 C4 H4 119.823 no . . .
C5 C4 H4 119.817 no . . .
C4 C5 H5 119.902 no . . .
C6 C5 H5 119.898 no . . .
C1 C6 H6 120.000 no . . .
C5 C6 H6 119.997 no . . .
N1 C7 H7A 109.427 no . . .
N1 C7 H7B 109.417 no . . .
C8 C7 H7A 109.418 no . . .
C8 C7 H7B 109.412 no . . .
H7A C7 H7B 108.023 no . . .
C8 C9 H9 120.342 no . . .
C10 C9 H9 120.346 no . . .
C9 C10 H10 120.067 no . . .
C16 C10 H10 120.061 no . . .
C12 C11 H11 119.735 no . . .
C16 C11 H11 119.736 no . . .
C11 C12 H12 119.706 no . . .
C13 C12 H12 119.715 no . . .
C12 C13 H13 119.787 no . . .
C14 C13 H13 119.793 no . . .
C13 C14 H14 119.795 no . . .
C15 C14 H14 119.798 no . . .
N1 C17 H17A 109.779 no . . .
N1 C17 H17B 109.771 no . . .
C18 C17 H17A 109.783 no . . .
C18 C17 H17B 109.776 no . . .
H17A C17 H17B 108.229 no . . .
C18 C19 H19 120.497 no . . .
C20 C19 H19 120.504 no . . .
C19 C20 H20 120.229 no . . .
C26 C20 H20 120.245 no . . .
C22 C21 H21 119.821 no . . .
C26 C21 H21 119.820 no . . .
C21 C22 H22 119.755 no . . .
C23 C22 H22 119.770 no . . .
C22 C23 H23 119.564 no . . .
C24 C23 H23 119.563 no . . .
C23 C24 H24 120.151 no . . .
C25 C24 H24 120.158 no . . .
N2 C27 H27A 109.454 no . . .
N2 C27 H27B 109.456 no . . .
C28 C27 H27A 109.445 no . . .
C28 C27 H27B 109.448 no . . .
H27A C27 H27B 108.050 no . . .
C28 C29 H29 120.516 no . . .
C30 C29 H29 120.531 no . . .
C29 C30 H30 119.891 no . . .
C36 C30 H30 119.894 no . . .
C32 C31 H31 119.759 no . . .
C36 C31 H31 119.768 no . . .
C31 C32 H32 119.585 no . . .
C33 C32 H32 119.588 no . . .
C32 C33 H33 119.994 no . . .
C34 C33 H33 119.992 no . . .
C33 C34 H34 119.869 no . . .
C35 C34 H34 119.861 no . . .
N2 C37 H37A 109.614 no . . .
N2 C37 H37B 109.607 no . . .
C38 C37 H37A 109.614 no . . .
C38 C37 H37B 109.611 no . . .
H37A C37 H37B 108.140 no . . .
C38 C39 H39 120.698 no . . .
C40 C39 H39 120.704 no . . .
C39 C40 H40 119.905 no . . .
C46 C40 H40 119.908 no . . .
C42 C41 H41 119.875 no . . .
C46 C41 H41 119.868 no . . .
C41 C42 H42 119.792 no . . .
C43 C42 H42 119.791 no . . .
C42 C43 H43 119.589 no . . .
C44 C43 H43 119.572 no . . .
C43 C44 H44 119.920 no . . .
C45 C44 H44 119.916 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 Cd1 N2 C2 -4.94(11) no . . . .
N1 Cd1 N2 C27 -128.26(14) no . . . .
N1 Cd1 N2 C37 114.97(12) no . . . .
N2 Cd1 N1 C1 0.74(11) no . . . .
N2 Cd1 N1 C7 -124.16(12) no . . . .
N2 Cd1 N1 C17 118.97(11) no . . . .
N1 Cd1 N3 C8 -27.54(13) no . . . .
N1 Cd1 N3 C15 162.40(18) no . . . .
N3 Cd1 N1 C1 161.42(14) no . . . .
N3 Cd1 N1 C7 36.52(10) no . . . .
N3 Cd1 N1 C17 -80.35(10) no . . . .
N1 Cd1 N4 C18 5.14(10) no . . . .
N1 Cd1 N4 C25 150.44(17) no . . . .
N4 Cd1 N1 C1 -94.16(13) no . . . .
N4 Cd1 N1 C7 140.94(11) no . . . .
N4 Cd1 N1 C17 24.07(9) no . . . .
N1 Cd1 N5 C28 -2.6(3) no . . . .
N1 Cd1 N5 C35 -174.39(12) no . . . .
N5 Cd1 N1 C1 -23.5(2) no . . . .
N5 Cd1 N1 C7 -148.44(11) no . . . .
N5 Cd1 N1 C17 94.69(14) no . . . .
N1 Cd1 N6 C38 -62.57(12) no . . . .
N1 Cd1 N6 C45 78.34(18) no . . . .
N6 Cd1 N1 C1 73.43(12) no . . . .
N6 Cd1 N1 C7 -51.47(10) no . . . .
N6 Cd1 N1 C17 -168.34(10) no . . . .
N2 Cd1 N3 C8 3.0(3) no . . . .
N2 Cd1 N3 C15 -167.10(13) no . . . .
N3 Cd1 N2 C2 -35.1(2) no . . . .
N3 Cd1 N2 C27 -158.45(11) no . . . .
N3 Cd1 N2 C37 84.78(16) no . . . .
N2 Cd1 N4 C18 -68.13(11) no . . . .
N2 Cd1 N4 C25 77.18(17) no . . . .
N4 Cd1 N2 C2 68.89(13) no . . . .
N4 Cd1 N2 C27 -54.43(12) no . . . .
N4 Cd1 N2 C37 -171.20(11) no . . . .
N2 Cd1 N5 C28 -27.13(13) no . . . .
N2 Cd1 N5 C35 161.07(18) no . . . .
N5 Cd1 N2 C2 159.97(15) no . . . .
N5 Cd1 N2 C27 36.65(12) no . . . .
N5 Cd1 N2 C37 -80.12(12) no . . . .
N2 Cd1 N6 C38 10.50(11) no . . . .
N2 Cd1 N6 C45 151.4(2) no . . . .
N6 Cd1 N2 C2 -100.54(13) no . . . .
N6 Cd1 N2 C27 136.14(13) no . . . .
N6 Cd1 N2 C37 19.37(10) no . . . .
N3 Cd1 N4 C18 73.95(12) no . . . .
N3 Cd1 N4 C25 -140.74(16) no . . . .
N4 Cd1 N3 C8 -98.25(15) no . . . .
N4 Cd1 N3 C15 91.69(17) no . . . .
N3 Cd1 N5 C28 169.23(11) no . . . .
N3 Cd1 N5 C35 -2.6(3) no . . . .
N5 Cd1 N3 C8 157.62(12) no . . . .
N5 Cd1 N3 C15 -12.4(3) no . . . .
N3 Cd1 N6 C38 -134.76(13) no . . . .
N3 Cd1 N6 C45 6.16(18) no . . . .
N6 Cd1 N3 C8 63.72(15) no . . . .
N6 Cd1 N3 C15 -106.34(17) no . . . .
N4 Cd1 N5 C28 62.84(15) no . . . .
N4 Cd1 N5 C35 -108.95(16) no . . . .
N5 Cd1 N4 C18 -140.22(12) no . . . .
N5 Cd1 N4 C25 5.08(17) no . . . .
N5 Cd1 N6 C38 80.62(13) no . . . .
N5 Cd1 N6 C45 -138.47(18) no . . . .
N6 Cd1 N5 C28 -98.58(15) no . . . .
N6 Cd1 N5 C35 89.63(16) no . . . .
Cd1 N1 C1 C2 4.0(3) no . . . .
Cd1 N1 C1 C6 178.75(15) no . . . .
Cd1 N1 C7 C8 -42.18(18) no . . . .
Cd1 N1 C17 C18 -49.8(2) no . . . .
C1 N1 C7 C8 -166.10(18) no . . . .
C7 N1 C1 C2 123.6(3) no . . . .
C7 N1 C1 C6 -61.7(3) no . . . .
C1 N1 C17 C18 70.8(3) no . . . .
C17 N1 C1 C2 -111.3(3) no . . . .
C17 N1 C1 C6 63.4(3) no . . . .
C7 N1 C17 C18 -162.3(2) no . . . .
C17 N1 C7 C8 69.9(3) no . . . .
Cd1 N2 C2 C1 9.3(3) no . . . .
Cd1 N2 C2 C3 -173.75(16) no . . . .
Cd1 N2 C27 C28 -42.88(19) no . . . .
Cd1 N2 C37 C38 -46.3(3) no . . . .
C2 N2 C27 C28 -165.07(17) no . . . .
C27 N2 C2 C1 127.1(3) no . . . .
C27 N2 C2 C3 -55.9(3) no . . . .
C2 N2 C37 C38 75.1(3) no . . . .
C37 N2 C2 C1 -108.8(3) no . . . .
C37 N2 C2 C3 68.2(3) no . . . .
C27 N2 C37 C38 -158.9(2) no . . . .
C37 N2 C27 C28 71.2(3) no . . . .
Cd1 N3 C8 C7 13.0(3) no . . . .
Cd1 N3 C8 C9 -167.21(16) no . . . .
Cd1 N3 C15 C14 -15.5(4) no . . . .
Cd1 N3 C15 C16 166.45(14) no . . . .
C8 N3 C15 C14 175.0(3) no . . . .
C8 N3 C15 C16 -3.1(4) no . . . .
C15 N3 C8 C7 -176.2(2) no . . . .
C15 N3 C8 C9 3.6(4) no . . . .
Cd1 N4 C18 C17 -35.82(19) no . . . .
Cd1 N4 C18 C19 143.16(16) no . . . .
Cd1 N4 C25 C24 46.3(3) no . . . .
Cd1 N4 C25 C26 -135.02(17) no . . . .
C18 N4 C25 C24 -172.05(18) no . . . .
C18 N4 C25 C26 6.7(3) no . . . .
C25 N4 C18 C17 176.33(17) no . . . .
C25 N4 C18 C19 -4.7(3) no . . . .
Cd1 N5 C28 C27 11.8(3) no . . . .
Cd1 N5 C28 C29 -169.66(16) no . . . .
Cd1 N5 C35 C34 -14.0(3) no . . . .
Cd1 N5 C35 C36 168.02(14) no . . . .
C28 N5 C35 C34 174.5(2) no . . . .
C28 N5 C35 C36 -3.4(4) no . . . .
C35 N5 C28 C27 -175.9(2) no . . . .
C35 N5 C28 C29 2.6(4) no . . . .
Cd1 N6 C38 C37 -41.0(3) no . . . .
Cd1 N6 C38 C39 138.70(19) no . . . .
Cd1 N6 C45 C44 50.5(3) no . . . .
Cd1 N6 C45 C46 -129.88(18) no . . . .
C38 N6 C45 C44 -173.2(2) no . . . .
C38 N6 C45 C46 6.4(4) no . . . .
C45 N6 C38 C37 175.9(2) no . . . .
C45 N6 C38 C39 -4.5(4) no . . . .
N1 C1 C2 N2 -9.3(4) no . . . .
N1 C1 C2 C3 173.7(2) no . . . .
N1 C1 C6 C5 -173.6(2) no . . . .
C2 C1 C6 C5 1.1(4) no . . . .
C6 C1 C2 N2 176.0(3) no . . . .
C6 C1 C2 C3 -1.0(4) no . . . .
N2 C2 C3 C4 -177.1(3) no . . . .
C1 C2 C3 C4 -0.1(5) no . . . .
C2 C3 C4 C5 1.2(5) no . . . .
C3 C4 C5 C6 -1.1(5) no . . . .
C4 C5 C6 C1 -0.0(5) no . . . .
N1 C7 C8 N3 22.0(4) no . . . .
N1 C7 C8 C9 -157.77(19) no . . . .
N3 C8 C9 C10 -0.9(5) no . . . .
C7 C8 C9 C10 178.9(3) no . . . .
C8 C9 C10 C16 -2.4(5) no . . . .
C9 C10 C16 C11 -175.6(3) no . . . .
C9 C10 C16 C15 2.7(5) no . . . .
C12 C11 C16 C10 179.0(3) no . . . .
C12 C11 C16 C15 0.6(5) no . . . .
C16 C11 C12 C13 -1.0(5) no . . . .
C11 C12 C13 C14 0.4(5) no . . . .
C12 C13 C14 C15 0.6(5) no . . . .
C13 C14 C15 N3 -179.0(3) no . . . .
C13 C14 C15 C16 -0.9(4) no . . . .
N3 C15 C16 C10 -0.1(4) no . . . .
N3 C15 C16 C11 178.4(3) no . . . .
C14 C15 C16 C10 -178.1(3) no . . . .
C14 C15 C16 C11 0.3(4) no . . . .
N1 C17 C18 N4 62.9(3) no . . . .
N1 C17 C18 C19 -116.1(3) no . . . .
N4 C18 C19 C20 -0.8(4) no . . . .
C17 C18 C19 C20 178.18(18) no . . . .
C18 C19 C20 C26 4.2(4) no . . . .
C19 C20 C26 C21 175.5(2) no . . . .
C19 C20 C26 C25 -2.2(4) no . . . .
C22 C21 C26 C20 -175.4(3) no . . . .
C22 C21 C26 C25 2.4(4) no . . . .
C26 C21 C22 C23 -0.6(4) no . . . .
C21 C22 C23 C24 -1.2(4) no . . . .
C22 C23 C24 C25 1.2(4) no . . . .
C23 C24 C25 N4 179.4(2) no . . . .
C23 C24 C25 C26 0.6(4) no . . . .
N4 C25 C26 C20 -3.3(4) no . . . .
N4 C25 C26 C21 178.89(18) no . . . .
C24 C25 C26 C20 175.46(19) no . . . .
C24 C25 C26 C21 -2.4(4) no . . . .
N2 C27 C28 N5 23.8(3) no . . . .
N2 C27 C28 C29 -154.73(19) no . . . .
N5 C28 C29 C30 0.1(4) no . . . .
C27 C28 C29 C30 178.6(3) no . . . .
C28 C29 C30 C36 -2.0(4) no . . . .
C29 C30 C36 C31 -176.1(3) no . . . .
C29 C30 C36 C35 1.1(4) no . . . .
C32 C31 C36 C30 176.8(3) no . . . .
C32 C31 C36 C35 -0.4(4) no . . . .
C36 C31 C32 C33 -0.5(5) no . . . .
C31 C32 C33 C34 0.8(5) no . . . .
C32 C33 C34 C35 -0.2(4) no . . . .
C33 C34 C35 N5 -178.8(3) no . . . .
C33 C34 C35 C36 -0.8(4) no . . . .
N5 C35 C36 C30 1.6(4) no . . . .
N5 C35 C36 C31 179.0(2) no . . . .
C34 C35 C36 C30 -176.3(2) no . . . .
C34 C35 C36 C31 1.1(4) no . . . .
N2 C37 C38 N6 64.1(4) no . . . .
N2 C37 C38 C39 -115.6(3) no . . . .
N6 C38 C39 C40 -0.6(4) no . . . .
C37 C38 C39 C40 179.0(3) no . . . .
C38 C39 C40 C46 3.8(4) no . . . .
C39 C40 C46 C41 177.5(3) no . . . .
C39 C40 C46 C45 -1.9(4) no . . . .
C42 C41 C46 C40 -176.5(3) no . . . .
C42 C41 C46 C45 2.9(5) no . . . .
C46 C41 C42 C43 -0.6(5) no . . . .
C41 C42 C43 C44 -1.5(5) no . . . .
C42 C43 C44 C45 1.2(5) no . . . .
C43 C44 C45 N6 -179.2(3) no . . . .
C43 C44 C45 C46 1.2(4) no . . . .
N6 C45 C46 C40 -3.3(4) no . . . .
N6 C45 C46 C41 177.2(2) no . . . .
C44 C45 C46 C40 176.3(3) no . . . .
C44 C45 C46 C41 -3.1(4) 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 C14 3.504(4) no . .
Cd1 C34 3.435(4) no . .
N1 C19 3.513(4) no . .
N2 C39 3.528(4) no . .
N3 C10 2.792(3) no . .
N3 C17 3.153(4) no . .
N3 C44 3.184(4) no . .
N3 C45 3.422(4) no . .
N4 C20 2.805(4) no . .
N4 C27 3.418(4) no . .
N5 C24 3.186(4) no . .
N5 C25 3.484(4) no . .
N5 C30 2.788(4) no . .
N5 C37 3.179(4) no . .
N6 C7 3.423(4) no . .
N6 C8 3.560(3) no . .
N6 C40 2.798(4) no . .
C1 C4 2.780(5) no . .
C1 C18 2.950(4) no . .
C1 C19 3.534(4) no . .
C1 C27 3.579(4) no . .
C1 C37 3.403(4) no . .
C1 C38 3.471(5) no . .
C2 C5 2.784(5) no . .
C2 C7 3.562(4) no . .
C2 C17 3.411(4) no . .
C2 C18 3.428(4) no . .
C2 C38 3.023(5) no . .
C3 C6 2.776(4) no . .
C3 C27 3.001(5) no . .
C3 C37 3.036(5) no . .
C6 C7 3.056(5) no . .
C6 C17 2.979(5) no . .
C7 C45 3.513(5) no . .
C8 C16 2.762(5) no . .
C8 C17 3.019(4) no . .
C8 C44 3.382(5) no . .
C8 C45 3.367(4) no . .
C9 C15 2.757(5) no . .
C11 C14 2.800(4) no . .
C12 C15 2.802(5) no . .
C13 C16 2.803(5) no . .
C15 C44 3.408(4) no . .
C18 C26 2.754(4) no . .
C19 C25 2.763(5) no . .
C21 C24 2.806(5) no . .
C22 C25 2.799(4) no . .
C23 C26 2.792(5) no . .
C24 C28 3.342(4) no . .
C24 C35 3.505(5) no . .
C25 C27 3.496(4) no . .
C25 C28 3.445(4) no . .
C28 C36 2.762(5) no . .
C28 C37 3.024(4) no . .
C29 C35 2.765(5) no . .
C31 C34 2.799(4) no . .
C32 C35 2.787(6) no . .
C33 C36 2.809(5) no . .
C38 C46 2.754(4) no . .
C39 C45 2.760(5) no . .
C41 C44 2.803(5) no . .
C42 C45 2.804(4) no . .
C43 C46 2.793(5) no . .
O1 C6 3.309(5) no . 2_665
O1 C11 3.529(5) no . 2_655
O1 C19 3.520(5) no . 2_665
O1 C22 3.593(5) no . 2_765
O1 C23 3.555(5) no . 2_765
O2 O9 3.475(6) no . .
O2 C13 3.246(4) no . .
O2 C14 3.225(4) no . .
O2 C19 3.406(5) no . 2_665
O2 C24 3.467(5) no . .
O2 C34 3.527(4) no . .
O3 O9 2.734(5) no . .
O3 C9 3.159(5) no . 1_655
O3 C11 3.522(4) no . 2_655
O3 C22 3.361(5) no . 2_765
O3 C47 3.426(6) no . .
O4 C6 3.459(4) no . 1_655
O4 C7 3.394(5) no . 1_655
O4 C23 3.259(6) no . .
O4 C24 3.557(6) no . .
O5 C30 3.191(5) no . 2_766
O5 C31 3.193(4) no . 2_766
O5 C33 3.560(5) no . .
O5 C36 3.465(4) no . 2_766
O5 C39 3.416(6) no . 2_666
O5 C41 3.545(5) no . 1_655
O6 C3 3.273(5) no . 1_545
O7 O10 2.518(16) no . .
O7 C27 3.510(5) no . 1_545
O7 C47 3.159(8) no . .
O8 C4 3.509(9) no . 2_666
O8 C42 3.514(10) no . 2_656
O8 C43 3.331(9) no . 2_656
O9 O2 3.475(6) no . .
O9 O3 2.734(5) no . .
O9 C11 3.526(6) no . 2_655
O9 C12 3.558(6) no . 2_655
O9 C13 3.453(7) no . .
O9 C20 3.081(5) no . 1_545
O9 C21 3.190(6) no . 1_545
O9 C26 3.413(5) no . 1_545
O10 O7 2.518(16) no . .
O10 C9 3.487(13) no . 1_655
O10 C10 3.516(14) no . 1_655
O10 C27 3.516(14) no . 1_545
N4 C18 3.588(4) no . 2_665
C3 O6 3.273(5) no . 1_565
C4 O8 3.509(9) no . 2_666
C5 C11 3.512(6) no . 1_565
C5 C30 3.592(5) no . 1_455
C6 O1 3.309(5) no . 2_665
C6 O4 3.459(4) no . 1_455
C7 O4 3.394(5) no . 1_455
C9 O3 3.159(5) no . 1_455
C9 O10 3.487(13) no . 1_455
C10 O10 3.516(14) no . 1_455
C11 O1 3.529(5) no . 2_655
C11 O3 3.522(4) no . 2_655
C11 O9 3.526(6) no . 2_655
C11 C5 3.512(6) no . 1_545
C12 O9 3.558(6) no . 2_655
C13 O2 3.246(4) no . .
C13 O9 3.453(7) no . .
C14 O2 3.225(4) no . .
C14 C20 3.379(5) no . 2_665
C17 C23 3.541(4) no . 2_665
C17 C24 3.506(4) no . 2_665
C17 C25 3.552(4) no . 2_665
C18 N4 3.588(4) no . 2_665
C18 C25 3.410(4) no . 2_665
C19 O1 3.520(5) no . 2_665
C19 O2 3.406(5) no . 2_665
C20 O9 3.081(5) no . 1_565
C20 C14 3.379(5) no . 2_665
C21 O9 3.190(6) no . 1_565
C22 O1 3.593(5) no . 2_765
C22 O3 3.361(5) no . 2_765
C23 O1 3.555(5) no . 2_765
C23 O4 3.259(6) no . .
C23 C17 3.541(4) no . 2_665
C24 O2 3.467(5) no . .
C24 O4 3.557(6) no . .
C24 C17 3.506(4) no . 2_665
C25 C17 3.552(4) no . 2_665
C25 C18 3.410(4) no . 2_665
C26 O9 3.413(5) no . 1_565
C27 O7 3.510(5) no . 1_565
C27 O10 3.516(14) no . 1_565
C30 O5 3.191(5) no . 2_766
C30 C5 3.592(5) no . 1_655
C31 O5 3.193(4) no . 2_766
C33 O5 3.560(5) no . .
C33 C40 3.585(5) no . 2_666
C34 O2 3.527(4) no . .
C34 C40 3.379(4) no . 2_666
C35 C40 3.532(5) no . 2_666
C36 O5 3.465(4) no . 2_766
C37 C43 3.599(4) no . 2_666
C37 C44 3.494(4) no . 2_666
C38 C45 3.594(4) no . 2_666
C39 O5 3.416(6) no . 2_666
C40 C33 3.585(5) no . 2_666
C40 C34 3.379(4) no . 2_666
C40 C35 3.532(5) no . 2_666
C41 O5 3.545(5) no . 1_455
C42 O8 3.514(10) no . 2_656
C43 O8 3.331(9) no . 2_656
C43 C37 3.599(4) no . 2_666
C44 C37 3.494(4) no . 2_666
C45 C38 3.594(4) no . 2_666
C47 O3 3.426(6) no . .
C47 O7 3.159(8) no . .
Cd1 H7B 3.3382 no . .
Cd1 H14 2.9946 no . .
Cd1 H17B 3.2479 no . .
Cd1 H24 3.3978 no . .
Cd1 H27B 3.3291 no . .
Cd1 H34 2.9109 no . .
Cd1 H37B 3.3536 no . .
Cd1 H44 3.4739 no . .
N1 H6 2.6369 no . .
N2 H3 2.6355 no . .
N3 H7A 3.1833 no . .
N3 H7B 2.9586 no . .
N3 H9 3.2425 no . .
N3 H14 2.5935 no . .
N3 H17B 2.6698 no . .
N3 H44 2.9172 no . .
N4 H17A 3.2285 no . .
N4 H17B 2.6504 no . .
N4 H19 3.2554 no . .
N4 H24 2.5988 no . .
N4 H27B 2.9003 no . .
N5 H24 2.8072 no . .
N5 H27A 3.1860 no . .
N5 H27B 2.9409 no . .
N5 H29 3.2439 no . .
N5 H34 2.5808 no . .
N5 H37B 2.7372 no . .
N6 H7B 2.9051 no . .
N6 H34 3.5919 no . .
N6 H37A 3.2261 no . .
N6 H37B 2.6380 no . .
N6 H39 3.2616 no . .
N6 H44 2.5910 no . .
C1 H3 3.2684 no . .
C1 H5 3.2709 no . .
C1 H7A 2.7717 no . .
C1 H7B 2.5810 no . .
C1 H17A 2.5256 no . .
C1 H17B 3.2468 no . .
C1 H19 3.5773 no . .
C1 H27B 3.5024 no . .
C2 H4 3.2678 no . .
C2 H6 3.2729 no . .
C2 H7B 3.4743 no . .
C2 H27A 2.7708 no . .
C2 H27B 2.5644 no . .
C2 H37A 2.5106 no . .
C2 H37B 3.2481 no . .
C3 H5 3.2539 no . .
C3 H27A 2.8580 no . .
C3 H27B 3.0686 no . .
C3 H37A 2.6554 no . .
C4 H6 3.2528 no . .
C5 H3 3.2529 no . .
C6 H4 3.2529 no . .
C6 H7A 2.9008 no . .
C6 H7B 3.1702 no . .
C6 H17A 2.6019 no . .
C6 H19 3.5976 no . .
C7 H6 2.8905 no . .
C7 H9 2.6603 no . .
C7 H17A 2.7802 no . .
C7 H17B 2.5267 no . .
C8 H10 3.2629 no . .
C8 H17A 3.5827 no . .
C8 H17B 2.6000 no . .
C8 H44 3.4804 no . .
C9 H7A 2.6225 no . .
C9 H7B 2.8965 no . .
C9 H17B 3.5563 no . .
C10 H11 2.6892 no . .
C11 H10 2.6930 no . .
C11 H13 3.2619 no . .
C12 H14 3.2729 no . .
C13 H11 3.2680 no . .
C14 H12 3.2671 no . .
C14 H34 2.8615 no . .
C14 H44 3.3340 no . .
C15 H10 3.2939 no . .
C15 H11 3.3090 no . .
C15 H13 3.2754 no . .
C15 H17B 3.5874 no . .
C15 H34 3.5365 no . .
C15 H44 2.9285 no . .
C16 H9 3.2673 no . .
C16 H12 3.2747 no . .
C16 H14 3.3074 no . .
C16 H44 3.5139 no . .
C17 H6 2.9096 no . .
C17 H7A 2.5780 no . .
C17 H7B 3.2887 no . .
C17 H19 2.7014 no . .
C18 H20 3.2622 no . .
C18 H27B 3.2231 no . .
C19 H17A 2.5755 no . .
C19 H17B 3.1847 no . .
C19 H27B 3.4472 no . .
C20 H21 2.6754 no . .
C20 H27B 3.3179 no . .
C21 H20 2.6816 no . .
C21 H23 3.2561 no . .
C22 H24 3.2796 no . .
C23 H21 3.2645 no . .
C24 H22 3.2722 no . .
C24 H27B 3.5485 no . .
C25 H20 3.2979 no . .
C25 H21 3.3055 no . .
C25 H23 3.2704 no . .
C25 H27B 2.8297 no . .
C26 H19 3.2707 no . .
C26 H22 3.2686 no . .
C26 H24 3.3085 no . .
C26 H27B 3.0275 no . .
C27 H3 2.8189 no . .
C27 H29 2.6849 no . .
C27 H37A 2.7935 no . .
C27 H37B 2.4912 no . .
C28 H24 3.3253 no . .
C28 H30 3.2592 no . .
C28 H37B 2.5937 no . .
C29 H27A 2.6330 no . .
C29 H27B 2.9368 no . .
C29 H37B 3.4859 no . .
C30 H31 2.6977 no . .
C31 H30 2.6974 no . .
C31 H33 3.2672 no . .
C32 H34 3.2719 no . .
C33 H31 3.2729 no . .
C34 H14 2.9020 no . .
C34 H24 3.3733 no . .
C34 H32 3.2639 no . .
C35 H24 2.8962 no . .
C35 H30 3.2902 no . .
C35 H31 3.3001 no . .
C35 H33 3.2663 no . .
C36 H24 3.4787 no . .
C36 H29 3.2720 no . .
C36 H32 3.2736 no . .
C36 H34 3.3055 no . .
C37 H3 2.9728 no . .
C37 H27A 2.5559 no . .
C37 H27B 3.2813 no . .
C37 H39 2.7146 no . .
C38 H7B 3.0756 no . .
C38 H40 3.2552 no . .
C39 H7B 3.2033 no . .
C39 H37A 2.5823 no . .
C39 H37B 3.1915 no . .
C40 H7B 3.1118 no . .
C40 H41 2.6873 no . .
C41 H40 2.6854 no . .
C41 H43 3.2580 no . .
C42 H44 3.2738 no . .
C43 H41 3.2664 no . .
C44 H42 3.2670 no . .
C45 H7B 2.8843 no . .
C45 H40 3.2895 no . .
C45 H41 3.3096 no . .
C45 H43 3.2720 no . .
C46 H7B 2.9723 no . .
C46 H39 3.2719 no . .
C46 H42 3.2732 no . .
C46 H44 3.3050 no . .
H3 H4 2.3318 no . .
H3 H27A 2.3723 no . .
H3 H27B 3.0177 no . .
H3 H37A 2.4133 no . .
H4 H5 2.3241 no . .
H5 H6 2.3349 no . .
H6 H7A 2.4383 no . .
H6 H7B 3.1419 no . .
H6 H17A 2.3254 no . .
H7A H9 2.4722 no . .
H7A H17A 2.5664 no . .
H7A H17B 2.6368 no . .
H7B H9 2.9255 no . .
H7B H17A 3.5947 no . .
H7B H17B 3.4832 no . .
H9 H10 2.3225 no . .
H10 H11 2.5454 no . .
H11 H12 2.3074 no . .
H12 H13 2.3530 no . .
H13 H14 2.3172 no . .
H14 H24 3.1123 no . .
H14 H34 2.2822 no . .
H14 H44 3.5046 no . .
H17A H19 2.3771 no . .
H17B H19 3.3932 no . .
H19 H20 2.3322 no . .
H20 H21 2.5274 no . .
H21 H22 2.3063 no . .
H22 H23 2.3499 no . .
H23 H24 2.3207 no . .
H24 H34 3.5407 no . .
H27A H29 2.4823 no . .
H27A H37A 2.5773 no . .
H27A H37B 2.5638 no . .
H27B H29 2.9860 no . .
H27B H37A 3.5966 no . .
H27B H37B 3.4542 no . .
H29 H30 2.3238 no . .
H30 H31 2.5540 no . .
H31 H32 2.3053 no . .
H32 H33 2.3573 no . .
H33 H34 2.3198 no . .
H34 H44 2.8014 no . .
H37A H39 2.3916 no . .
H37B H39 3.4105 no . .
H39 H40 2.3249 no . .
H40 H41 2.5370 no . .
H41 H42 2.3100 no . .
H42 H43 2.3507 no . .
H43 H44 2.3120 no . .
Cl1 H7A 3.2704 no . 1_655
Cl1 H11 3.3710 no . 2_655
Cl1 H19 3.1741 no . 2_665
Cl1 H22 3.2945 no . 2_765
Cl1 H23 3.3790 no . .
Cl1 H24 3.3246 no . .
Cl2 H3 3.1873 no . 1_545
Cl2 H27A 3.1820 no . 1_545
Cl2 H30 3.2901 no . 2_766
Cl2 H33 3.3028 no . .
Cl2 H39 3.2891 no . 2_666
Cl2 H41 3.3491 no . 1_655
O1 H5 3.5325 no . 2_665
O1 H6 2.9060 no . 2_665
O1 H11 2.7743 no . 2_655
O1 H12 3.2101 no . 2_655
O1 H17A 2.7691 no . 2_665
O1 H19 2.6210 no . 2_665
O1 H22 3.0019 no . 2_765
O1 H23 3.5159 no . .
O1 H23 2.9164 no . 2_765
O2 H12 3.4089 no . 2_655
O2 H13 2.6639 no . .
O2 H14 2.6184 no . .
O2 H19 2.6149 no . 2_665
O2 H24 2.6837 no . .
O3 H7A 2.9998 no . 1_655
O3 H9 2.5157 no . 1_655
O3 H11 2.9401 no . 2_655
O3 H22 2.6000 no . 2_765
O4 H6 2.5310 no . 1_655
O4 H7A 2.4150 no . 1_655
O4 H17A 3.3213 no . 1_655
O4 H23 2.4867 no . .
O4 H24 3.1100 no . .
O5 H30 2.6860 no . 2_766
O5 H31 2.6806 no . 2_766
O5 H32 3.5349 no . .
O5 H33 3.1341 no . .
O5 H39 2.7049 no . 2_666
O5 H40 3.2946 no . 2_666
O5 H41 2.6393 no . 1_655
O6 H3 2.4145 no . 1_545
O6 H4 3.4225 no . 1_545
O6 H27A 3.3891 no . 1_545
O6 H33 2.9096 no . .
O6 H39 2.7269 no . 2_666
O7 H3 3.3478 no . 1_545
O7 H27A 2.6071 no . 1_545
O7 H29 3.1241 no . 1_545
O7 H33 3.0801 no . .
O7 H41 3.1352 no . 1_655
O7 H42 3.1186 no . 1_655
O8 H3 3.1267 no . 1_545
O8 H4 3.1382 no . 2_666
O8 H27A 2.9471 no . 1_545
O8 H30 3.0613 no . 2_766
O8 H37A 3.2415 no . 1_545
O8 H42 3.1856 no . 2_656
O8 H43 2.8195 no . 2_656
O9 H9 3.3915 no . 1_655
O9 H13 2.5608 no . .
O9 H20 2.4847 no . 1_545
O9 H21 2.6162 no . 1_545
O10 H9 2.9088 no . 1_655
O10 H10 2.9495 no . 1_655
O10 H21 3.5461 no . 1_545
O10 H27A 3.1857 no . 1_545
O10 H27B 3.0447 no . 1_545
O10 H29 2.9408 no . 1_545
C1 H31 3.5120 no . 1_455
C4 H30 3.5005 no . 1_455
C4 H43 3.1765 no . 1_565
C5 H11 3.1398 no . 1_565
C5 H30 2.9039 no . 1_455
C5 H31 3.4779 no . 1_455
C6 H23 3.5836 no . 1_455
C6 H30 3.5335 no . 1_455
C6 H31 3.1138 no . 1_455
C7 H31 3.5499 no . 1_455
C7 H32 3.3851 no . 1_455
C9 H21 3.4912 no . 2_665
C10 H21 3.2488 no . 2_665
C10 H22 3.5171 no . 1_445
C11 H4 3.5629 no . 1_545
C11 H5 3.1425 no . 1_545
C11 H22 3.3904 no . 1_445
C12 H19 3.5543 no . 1_545
C12 H20 3.4323 no . 2_665
C13 H20 2.9608 no . 2_665
C14 H20 2.7930 no . 2_665
C15 H20 3.1447 no . 2_665
C15 H21 3.3392 no . 2_665
C16 H20 3.5915 no . 2_665
C16 H21 3.1327 no . 2_665
C19 H12 3.1848 no . 1_565
C19 H24 3.5425 no . 2_665
C20 H12 3.4007 no . 1_565
C20 H14 3.4252 no . 2_665
C20 H17B 3.5409 no . 2_665
C21 H10 3.3950 no . 1_665
C21 H17B 2.7563 no . 2_665
C22 H10 3.1813 no . 1_665
C22 H11 3.3979 no . 1_665
C22 H17A 3.5203 no . 2_665
C22 H17B 2.8859 no . 2_665
C23 H17A 3.1545 no . 2_665
C23 H17B 3.0617 no . 2_665
C24 H17A 3.2740 no . 2_665
C24 H17B 3.1383 no . 2_665
C24 H19 3.5515 no . 2_665
C25 H17B 3.0146 no . 2_665
C26 H17B 2.7958 no . 2_665
C29 H41 3.3331 no . 2_666
C30 H5 3.1420 no . 1_655
C30 H41 2.9587 no . 2_666
C31 H6 3.4607 no . 1_655
C31 H7A 3.5893 no . 1_655
C31 H7B 3.3297 no . 1_655
C31 H40 3.3986 no . 1_655
C31 H40 3.2105 no . 2_666
C31 H41 3.5349 no . 2_666
C32 H7A 3.4934 no . 1_655
C32 H7B 3.2451 no . 1_655
C32 H40 3.3295 no . 1_655
C32 H40 3.0544 no . 2_666
C33 H39 3.5866 no . 2_666
C33 H40 2.9312 no . 2_666
C34 H40 2.9852 no . 2_666
C35 H40 3.1551 no . 2_666
C35 H41 3.5283 no . 2_666
C36 H40 3.2636 no . 2_666
C36 H41 3.0512 no . 2_666
C39 H31 3.2803 no . 1_455
C40 H31 3.1698 no . 1_455
C40 H32 3.0543 no . 1_455
C41 H32 3.1413 no . 1_455
C41 H37B 3.0660 no . 2_666
C42 H37B 3.0540 no . 2_666
C43 H4 3.2224 no . 1_545
C43 H37A 3.3099 no . 2_666
C43 H37B 3.0044 no . 2_666
C44 H37A 3.3541 no . 2_666
C44 H37B 2.9997 no . 2_666
C45 H37B 3.0181 no . 2_666
C46 H32 3.1360 no . 1_455
C46 H37B 3.0192 no . 2_666
C47 H9 3.1583 no . 1_655
C47 H13 2.9882 no . .
C47 H20 3.3379 no . 1_545
C47 H21 3.3531 no . 1_545
C47 H27B 3.3086 no . 1_545
C47 H33 3.2127 no . .
H3 Cl2 3.1873 no . 1_565
H3 O6 2.4145 no . 1_565
H3 O7 3.3478 no . 1_565
H3 O8 3.1267 no . 1_565
H4 O6 3.4225 no . 1_565
H4 O8 3.1382 no . 2_666
H4 C11 3.5629 no . 1_565
H4 C43 3.2224 no . 1_565
H4 H43 2.3173 no . 1_565
H4 H44 3.5259 no . 1_565
H5 O1 3.5325 no . 2_665
H5 C11 3.1425 no . 1_565
H5 C30 3.1420 no . 1_455
H5 H11 2.6560 no . 1_565
H5 H23 3.2191 no . 1_455
H5 H30 2.5575 no . 1_455
H5 H43 3.4081 no . 1_565
H6 O1 2.9060 no . 2_665
H6 O4 2.5310 no . 1_455
H6 C31 3.4607 no . 1_455
H6 H23 2.8387 no . 1_455
H6 H31 3.1321 no . 1_455
H7A Cl1 3.2704 no . 1_455
H7A O3 2.9998 no . 1_455
H7A O4 2.4150 no . 1_455
H7A C31 3.5893 no . 1_455
H7A C32 3.4934 no . 1_455
H7A H31 3.4088 no . 1_455
H7A H32 3.2279 no . 1_455
H7B C31 3.3297 no . 1_455
H7B C32 3.2451 no . 1_455
H7B H31 2.8740 no . 1_455
H7B H32 2.6990 no . 1_455
H9 O3 2.5157 no . 1_455
H9 O9 3.3915 no . 1_455
H9 O10 2.9088 no . 1_455
H9 C47 3.1583 no . 1_455
H9 H32 3.3568 no . 1_455
H10 O10 2.9495 no . 1_455
H10 C21 3.3950 no . 1_445
H10 C22 3.1813 no . 1_445
H10 H21 3.1341 no . 1_445
H10 H22 2.7342 no . 1_445
H11 Cl1 3.3710 no . 2_655
H11 O1 2.7743 no . 2_655
H11 O3 2.9401 no . 2_655
H11 C5 3.1398 no . 1_545
H11 C22 3.3979 no . 1_445
H11 H5 2.6560 no . 1_545
H11 H22 2.5484 no . 1_445
H12 O1 3.2101 no . 2_655
H12 O2 3.4089 no . 2_655
H12 C19 3.1848 no . 1_545
H12 C20 3.4007 no . 1_545
H12 H13 3.3263 no . 2_655
H12 H19 2.6177 no . 1_545
H12 H20 3.0089 no . 1_545
H13 O2 2.6639 no . .
H13 O9 2.5608 no . .
H13 C47 2.9882 no . .
H13 H12 3.3263 no . 2_655
H13 H20 3.5924 no . 1_545
H13 H20 3.3105 no . 2_665
H14 O2 2.6184 no . .
H14 C20 3.4252 no . 2_665
H14 H19 3.4868 no . 2_665
H14 H20 3.0467 no . 2_665
H17A O1 2.7691 no . 2_665
H17A O4 3.3213 no . 1_455
H17A C22 3.5203 no . 2_665
H17A C23 3.1545 no . 2_665
H17A C24 3.2740 no . 2_665
H17A H23 3.3656 no . 2_665
H17A H24 3.5695 no . 2_665
H17B C20 3.5409 no . 2_665
H17B C21 2.7563 no . 2_665
H17B C22 2.8859 no . 2_665
H17B C23 3.0617 no . 2_665
H17B C24 3.1383 no . 2_665
H17B C25 3.0146 no . 2_665
H17B C26 2.7958 no . 2_665
H17B H21 3.2389 no . 2_665
H17B H22 3.4187 no . 2_665
H19 Cl1 3.1741 no . 2_665
H19 O1 2.6210 no . 2_665
H19 O2 2.6149 no . 2_665
H19 C12 3.5543 no . 1_565
H19 C24 3.5515 no . 2_665
H19 H12 2.6177 no . 1_565
H19 H14 3.4868 no . 2_665
H19 H24 3.2693 no . 2_665
H20 O9 2.4847 no . 1_565
H20 C12 3.4323 no . 2_665
H20 C13 2.9608 no . 2_665
H20 C14 2.7930 no . 2_665
H20 C15 3.1447 no . 2_665
H20 C16 3.5915 no . 2_665
H20 C47 3.3379 no . 1_565
H20 H12 3.0089 no . 1_565
H20 H13 3.5924 no . 1_565
H20 H13 3.3105 no . 2_665
H20 H14 3.0467 no . 2_665
H21 O9 2.6162 no . 1_565
H21 O10 3.5461 no . 1_565
H21 C9 3.4912 no . 2_665
H21 C10 3.2488 no . 2_665
H21 C15 3.3392 no . 2_665
H21 C16 3.1327 no . 2_665
H21 C47 3.3531 no . 1_565
H21 H10 3.1341 no . 1_665
H21 H17B 3.2389 no . 2_665
H22 Cl1 3.2945 no . 2_765
H22 O1 3.0019 no . 2_765
H22 O3 2.6000 no . 2_765
H22 C10 3.5171 no . 1_665
H22 C11 3.3904 no . 1_665
H22 H10 2.7342 no . 1_665
H22 H11 2.5484 no . 1_665
H22 H17B 3.4187 no . 2_665
H23 Cl1 3.3790 no . .
H23 O1 3.5159 no . .
H23 O1 2.9164 no . 2_765
H23 O4 2.4867 no . .
H23 C6 3.5836 no . 1_655
H23 H5 3.2191 no . 1_655
H23 H6 2.8387 no . 1_655
H23 H17A 3.3656 no . 2_665
H24 Cl1 3.3246 no . .
H24 O2 2.6837 no . .
H24 O4 3.1100 no . .
H24 C19 3.5425 no . 2_665
H24 H17A 3.5695 no . 2_665
H24 H19 3.2693 no . 2_665
H27A Cl2 3.1820 no . 1_565
H27A O6 3.3891 no . 1_565
H27A O7 2.6071 no . 1_565
H27A O8 2.9471 no . 1_565
H27A O10 3.1857 no . 1_565
H27B O10 3.0447 no . 1_565
H27B C47 3.3086 no . 1_565
H29 O7 3.1241 no . 1_565
H29 O10 2.9408 no . 1_565
H29 H42 2.9191 no . 1_665
H30 Cl2 3.2901 no . 2_766
H30 O5 2.6860 no . 2_766
H30 O8 3.0613 no . 2_766
H30 C4 3.5005 no . 1_655
H30 C5 2.9039 no . 1_655
H30 C6 3.5335 no . 1_655
H30 H5 2.5575 no . 1_655
H30 H41 3.2075 no . 2_666
H31 O5 2.6806 no . 2_766
H31 C1 3.5120 no . 1_655
H31 C5 3.4779 no . 1_655
H31 C6 3.1138 no . 1_655
H31 C7 3.5499 no . 1_655
H31 C39 3.2803 no . 1_655
H31 C40 3.1698 no . 1_655
H31 H6 3.1321 no . 1_655
H31 H7A 3.4088 no . 1_655
H31 H7B 2.8740 no . 1_655
H31 H39 3.2473 no . 1_655
H31 H40 2.9980 no . 1_655
H32 O5 3.5349 no . .
H32 C7 3.3851 no . 1_655
H32 C40 3.0543 no . 1_655
H32 C41 3.1413 no . 1_655
H32 C46 3.1360 no . 1_655
H32 H7A 3.2279 no . 1_655
H32 H7B 2.6990 no . 1_655
H32 H9 3.3568 no . 1_655
H32 H40 2.8677 no . 1_655
H32 H40 3.5660 no . 2_666
H32 H41 2.9502 no . 1_655
H33 Cl2 3.3028 no . .
H33 O5 3.1341 no . .
H33 O6 2.9096 no . .
H33 O7 3.0801 no . .
H33 C47 3.2127 no . .
H33 H39 3.4478 no . 2_666
H33 H40 3.3797 no . 2_666
H34 H39 3.5786 no . 2_666
H34 H40 3.4606 no . 2_666
H37A O8 3.2415 no . 1_565
H37A C43 3.3099 no . 2_666
H37A C44 3.3541 no . 2_666
H37A H43 3.4270 no . 2_666
H37A H44 3.5155 no . 2_666
H37B C41 3.0660 no . 2_666
H37B C42 3.0540 no . 2_666
H37B C43 3.0044 no . 2_666
H37B C44 2.9997 no . 2_666
H37B C45 3.0181 no . 2_666
H37B C46 3.0192 no . 2_666
H37B H43 3.5239 no . 2_666
H37B H44 3.5300 no . 2_666
H39 Cl2 3.2891 no . 2_666
H39 O5 2.7049 no . 2_666
H39 O6 2.7269 no . 2_666
H39 C33 3.5866 no . 2_666
H39 H31 3.2473 no . 1_455
H39 H33 3.4478 no . 2_666
H39 H34 3.5786 no . 2_666
H39 H44 3.4854 no . 2_666
H40 O5 3.2946 no . 2_666
H40 C31 3.3986 no . 1_455
H40 C31 3.2105 no . 2_666
H40 C32 3.3295 no . 1_455
H40 C32 3.0544 no . 2_666
H40 C33 2.9312 no . 2_666
H40 C34 2.9852 no . 2_666
H40 C35 3.1551 no . 2_666
H40 C36 3.2636 no . 2_666
H40 H31 2.9980 no . 1_455
H40 H32 2.8677 no . 1_455
H40 H32 3.5660 no . 2_666
H40 H33 3.3797 no . 2_666
H40 H34 3.4606 no . 2_666
H41 Cl2 3.3491 no . 1_455
H41 O5 2.6393 no . 1_455
H41 O7 3.1352 no . 1_455
H41 C29 3.3331 no . 2_666
H41 C30 2.9587 no . 2_666
H41 C31 3.5349 no . 2_666
H41 C35 3.5283 no . 2_666
H41 C36 3.0512 no . 2_666
H41 H30 3.2075 no . 2_666
H41 H32 2.9502 no . 1_455
H42 O7 3.1186 no . 1_455
H42 O8 3.1856 no . 2_656
H42 H29 2.9191 no . 1_445
H43 O8 2.8195 no . 2_656
H43 C4 3.1765 no . 1_545
H43 H4 2.3173 no . 1_545
H43 H5 3.4081 no . 1_545
H43 H37A 3.4270 no . 2_666
H43 H37B 3.5239 no . 2_666
H44 H4 3.5259 no . 1_545
H44 H37A 3.5155 no . 2_666
H44 H37B 3.5300 no . 2_666
H44 H39 3.4854 no . 2_666

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

#==============================================================================
# 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 1011228'
#######################################################################
#
#                 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_TQPHEN-Zn(ClO4)2-131206

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

_chemical_formula_sum            'C47 H40 Cl2 N6 O9 Zn'
_chemical_formula_moiety         'C47 H40 Cl2 N6 O9 Zn'
_chemical_formula_weight         969.15
_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                   11.6363(18)
_cell_length_b                   12.2449(19)
_cell_length_c                   16.549(3)
_cell_angle_alpha                101.2169(13)
_cell_angle_beta                 94.8706(12)
_cell_angle_gamma                113.2015(12)
_cell_volume                     2091.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5185
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_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    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.855

#==============================================================================
# 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            20682
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9375
_reflns_number_gt                8627
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1143
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9375
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0609P)²+1.4314P] 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         1.030
_refine_diff_density_min         -0.840
_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 0.49392(2) 0.509854(19) 0.745628(14) 0.02234(8) Uani 1.0 2 d . . .
Cl1 Cl 0.87667(5) 0.32192(5) 0.56228(3) 0.02922(12) Uani 1.0 2 d . . .
Cl2 Cl 0.21987(6) 0.87803(5) 1.02195(4) 0.03994(15) Uani 1.0 2 d . . .
O1 O 0.83031(18) 0.30385(17) 0.47555(11) 0.0428(4) Uani 1.0 2 d . . .
O2 O 0.8988(2) 0.2178(2) 0.57311(13) 0.0527(5) Uani 1.0 2 d . . .
O3 O 0.7853(2) 0.3355(2) 0.61074(14) 0.0569(6) Uani 1.0 2 d . . .
O4 O 0.99377(17) 0.4293(2) 0.58747(14) 0.0548(6) Uani 1.0 2 d . . .
O5 O 0.15186(19) 0.74811(17) 0.99272(13) 0.0483(5) Uani 1.0 2 d . . .
O6 O 0.2076(3) 0.9169(3) 1.10503(16) 0.0829(9) Uani 1.0 2 d . . .
O7 O 0.3483(3) 0.9103(4) 1.0219(3) 0.182(3) Uani 1.0 2 d . . .
O8 O 0.1690(6) 0.9318(3) 0.9718(3) 0.179(3) Uani 1.0 2 d . . .
O9 O 0.1274(3) 0.9787(3) 1.2519(2) 0.0596(8) Uani 0.7500 2 d . . .
O10 O 0.2480(12) 0.9774(8) 1.3905(7) 0.079(4) Uani 0.2500 2 d . . .
N1 N 0.32209(14) 0.53096(14) 0.70291(10) 0.0185(3) Uani 1.0 2 d . . .
N2 N 0.53813(15) 0.69671(14) 0.81804(10) 0.0199(4) Uani 1.0 2 d . . .
N3 N 0.35778(15) 0.32613(14) 0.69454(10) 0.0200(3) Uani 1.0 2 d . . .
N4 N 0.53714(15) 0.56559(15) 0.62154(10) 0.0209(4) Uani 1.0 2 d . . .
N5 N 0.68829(15) 0.58048(15) 0.79829(10) 0.0205(4) Uani 1.0 2 d . . .
N6 N 0.42946(16) 0.48029(16) 0.88671(10) 0.0239(4) Uani 1.0 2 d . . .
C1 C 0.32948(18) 0.65128(17) 0.74068(12) 0.0201(4) Uani 1.0 2 d . . .
C2 C 0.44203(18) 0.73728(17) 0.79298(12) 0.0213(4) Uani 1.0 2 d . . .
C3 C 0.4572(3) 0.8572(2) 0.82358(14) 0.0311(5) Uani 1.0 2 d . . .
C4 C 0.3606(3) 0.8904(2) 0.80177(16) 0.0361(5) Uani 1.0 2 d . . .
C5 C 0.2478(3) 0.8046(2) 0.75144(15) 0.0321(5) Uani 1.0 2 d . . .
C6 C 0.2317(2) 0.6850(2) 0.72013(13) 0.0259(4) Uani 1.0 2 d . . .
C7 C 0.21734(17) 0.42819(18) 0.72216(13) 0.0222(4) Uani 1.0 2 d . . .
C8 C 0.23994(18) 0.31331(18) 0.69935(12) 0.0222(4) Uani 1.0 2 d . . .
C9 C 0.1351(2) 0.1983(2) 0.68261(14) 0.0292(5) Uani 1.0 2 d . . .
C10 C 0.1533(2) 0.0945(2) 0.65860(15) 0.0327(5) Uani 1.0 2 d . . .
C11 C 0.2993(3) -0.0006(2) 0.61601(15) 0.0362(5) Uani 1.0 2 d . . .
C12 C 0.4185(3) 0.0132(3) 0.60489(16) 0.0389(6) Uani 1.0 2 d . . .
C13 C 0.5191(3) 0.1307(2) 0.62226(14) 0.0332(5) Uani 1.0 2 d . . .
C14 C 0.4986(2) 0.23349(19) 0.65129(13) 0.0257(4) Uani 1.0 2 d . . .
C15 C 0.37728(19) 0.22217(18) 0.66549(12) 0.0223(4) Uani 1.0 2 d . . .
C16 C 0.2756(2) 0.10313(19) 0.64711(13) 0.0282(5) Uani 1.0 2 d . . .
C17 C 0.31433(17) 0.51614(18) 0.61087(12) 0.0207(4) Uani 1.0 2 d . . .
C18 C 0.44326(18) 0.59232(17) 0.59420(11) 0.0200(4) Uani 1.0 2 d . . .
C19 C 0.46040(19) 0.68683(18) 0.55326(12) 0.0241(4) Uani 1.0 2 d . . .
C20 C 0.5798(2) 0.75611(19) 0.54163(13) 0.0264(4) Uani 1.0 2 d . . .
C21 C 0.8044(2) 0.7861(2) 0.54641(14) 0.0308(5) Uani 1.0 2 d . . .
C22 C 0.8951(2) 0.7458(2) 0.56234(14) 0.0339(5) Uani 1.0 2 d . . .
C23 C 0.8681(2) 0.6431(3) 0.59630(14) 0.0321(5) Uani 1.0 2 d . . .
C24 C 0.75082(19) 0.5846(2) 0.61657(13) 0.0265(5) Uani 1.0 2 d . . .
C25 C 0.65480(18) 0.62544(18) 0.60147(12) 0.0225(4) Uani 1.0 2 d . . .
C26 C 0.68047(19) 0.72477(18) 0.56354(12) 0.0244(4) Uani 1.0 2 d . . .
C27 C 0.66527(18) 0.77036(18) 0.80188(13) 0.0234(4) Uani 1.0 2 d . . .
C28 C 0.74647(18) 0.70059(18) 0.80735(12) 0.0224(4) Uani 1.0 2 d . . .
C29 C 0.88008(19) 0.7652(2) 0.82405(13) 0.0288(5) Uani 1.0 2 d . . .
C30 C 0.95303(19) 0.7028(3) 0.83131(14) 0.0305(5) Uani 1.0 2 d . . .
C31 C 0.9645(2) 0.5066(3) 0.83985(14) 0.0344(5) Uani 1.0 2 d . . .
C32 C 0.9034(3) 0.3866(3) 0.84012(15) 0.0370(6) Uani 1.0 2 d . . .
C33 C 0.7693(3) 0.3291(2) 0.82845(14) 0.0313(5) Uani 1.0 2 d . . .
C34 C 0.6993(2) 0.39351(19) 0.81494(12) 0.0255(4) Uani 1.0 2 d . . .
C35 C 0.76017(18) 0.51691(19) 0.81196(12) 0.0227(4) Uani 1.0 2 d . . .
C36 C 0.89477(19) 0.5760(2) 0.82659(13) 0.0275(5) Uani 1.0 2 d . . .
C37 C 0.54473(19) 0.69792(19) 0.90881(12) 0.0245(4) Uani 1.0 2 d . . .
C38 C 0.43375(18) 0.58970(18) 0.92075(12) 0.0223(4) Uani 1.0 2 d . . .
C39 C 0.3415(2) 0.6068(2) 0.96490(13) 0.0270(5) Uani 1.0 2 d . . .
C40 C 0.2422(2) 0.5062(2) 0.97485(13) 0.0279(5) Uani 1.0 2 d . . .
C41 C 0.1427(2) 0.2807(3) 0.95780(14) 0.0313(5) Uani 1.0 2 d . . .
C42 C 0.1465(3) 0.1697(3) 0.93116(15) 0.0338(5) Uani 1.0 2 d . . .
C43 C 0.2451(3) 0.1608(2) 0.89017(14) 0.0321(5) Uani 1.0 2 d . . .
C44 C 0.3375(2) 0.2628(2) 0.87538(13) 0.0282(5) Uani 1.0 2 d . . .
C45 C 0.33601(18) 0.37924(19) 0.90188(12) 0.0227(4) Uani 1.0 2 d . . .
C46 C 0.23845(19) 0.3886(2) 0.94525(12) 0.0248(4) Uani 1.0 2 d . . .
C47 C 0.2222(4) 0.9602(3) 1.3005(2) 0.0535(8) Uani 1.0 2 d . . .
H3 H 0.5337 0.9161 0.8594 0.0373 Uiso 1.0 2 calc R . .
H4 H 0.3717 0.9728 0.8215 0.0433 Uiso 1.0 2 calc R . .
H5 H 0.1810 0.8277 0.7382 0.0385 Uiso 1.0 2 calc R . .
H6 H 0.1544 0.6264 0.6849 0.0311 Uiso 1.0 2 calc R . .
H7A H 0.1353 0.4149 0.6899 0.0267 Uiso 1.0 2 calc R . .
H7B H 0.2136 0.4479 0.7825 0.0267 Uiso 1.0 2 calc R . .
H9 H 0.0527 0.1934 0.6880 0.0351 Uiso 1.0 2 calc R . .
H10 H 0.0841 0.0163 0.6495 0.0392 Uiso 1.0 2 calc R . .
H11 H 0.2317 -0.0804 0.6028 0.0434 Uiso 1.0 2 calc R . .
H12 H 0.4338 -0.0573 0.5852 0.0467 Uiso 1.0 2 calc R . .
H13 H 0.6017 0.1392 0.6139 0.0398 Uiso 1.0 2 calc R . .
H14 H 0.5667 0.3126 0.6618 0.0308 Uiso 1.0 2 calc R . .
H17A H 0.2510 0.5434 0.5890 0.0249 Uiso 1.0 2 calc R . .
H17B H 0.2874 0.4288 0.5823 0.0249 Uiso 1.0 2 calc R . .
H19 H 0.3902 0.7021 0.5341 0.0289 Uiso 1.0 2 calc R . .
H20 H 0.5949 0.8250 0.5189 0.0317 Uiso 1.0 2 calc R . .
H21 H 0.8237 0.8556 0.5237 0.0370 Uiso 1.0 2 calc R . .
H22 H 0.9776 0.7872 0.5505 0.0407 Uiso 1.0 2 calc R . .
H23 H 0.9316 0.6141 0.6052 0.0386 Uiso 1.0 2 calc R . .
H24 H 0.7342 0.5168 0.6407 0.0318 Uiso 1.0 2 calc R . .
H27A H 0.7049 0.8505 0.8438 0.0281 Uiso 1.0 2 calc R . .
H27B H 0.6577 0.7857 0.7455 0.0281 Uiso 1.0 2 calc R . .
H29 H 0.9186 0.8513 0.8302 0.0346 Uiso 1.0 2 calc R . .
H30 H 1.0430 0.7445 0.8395 0.0366 Uiso 1.0 2 calc R . .
H31 H 1.0547 0.5445 0.8486 0.0412 Uiso 1.0 2 calc R . .
H32 H 0.9513 0.3409 0.8482 0.0444 Uiso 1.0 2 calc R . .
H33 H 0.7275 0.2456 0.8300 0.0375 Uiso 1.0 2 calc R . .
H34 H 0.6092 0.3546 0.8075 0.0306 Uiso 1.0 2 calc R . .
H37A H 0.5438 0.7749 0.9406 0.0294 Uiso 1.0 2 calc R . .
H37B H 0.6251 0.6949 0.9306 0.0294 Uiso 1.0 2 calc R . .
H39 H 0.3482 0.6870 0.9875 0.0325 Uiso 1.0 2 calc R . .
H40 H 0.1763 0.5155 1.0015 0.0334 Uiso 1.0 2 calc R . .
H41 H 0.0755 0.2858 0.9849 0.0376 Uiso 1.0 2 calc R . .
H42 H 0.0825 0.0980 0.9403 0.0406 Uiso 1.0 2 calc R . .
H43 H 0.2475 0.0832 0.8726 0.0385 Uiso 1.0 2 calc R . .
H44 H 0.4028 0.2552 0.8472 0.0338 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
Zn1 N1 2.1915(19) yes . .
Zn1 N2 2.1993(17) yes . .
Zn1 N3 2.1237(14) yes . .
Zn1 N4 2.3207(18) yes . .
Zn1 N5 2.1104(17) yes . .
Cl1 O1 1.4321(19) yes . .
Cl1 O2 1.437(3) yes . .
Cl1 O3 1.425(3) yes . .
Cl1 O4 1.4277(17) yes . .
Cl2 O5 1.4264(19) yes . .
Cl2 O6 1.403(3) yes . .
Cl2 O7 1.387(4) yes . .
Cl2 O8 1.382(6) yes . .
O9 C47 1.425(6) yes . .
O10 C47 1.450(12) yes . .
N1 C1 1.450(3) yes . .
N1 C7 1.478(3) yes . .
N1 C17 1.489(3) yes . .
N2 C2 1.452(4) yes . .
N2 C27 1.478(3) yes . .
N2 C37 1.494(3) yes . .
N3 C8 1.329(3) yes . .
N3 C15 1.382(3) yes . .
N4 C18 1.327(4) yes . .
N4 C25 1.380(3) yes . .
N5 C28 1.325(3) yes . .
N5 C35 1.381(4) yes . .
N6 C38 1.328(3) yes . .
N6 C45 1.372(3) yes . .
C1 C2 1.393(3) yes . .
C1 C6 1.393(4) yes . .
C2 C3 1.392(4) yes . .
C3 C4 1.380(5) yes . .
C4 C5 1.381(3) yes . .
C5 C6 1.385(4) yes . .
C7 C8 1.514(4) yes . .
C8 C9 1.409(3) yes . .
C9 C10 1.360(4) yes . .
C10 C16 1.417(4) yes . .
C11 C12 1.363(5) yes . .
C11 C16 1.414(4) yes . .
C12 C13 1.407(3) yes . .
C13 C14 1.376(4) yes . .
C14 C15 1.408(4) yes . .
C15 C16 1.423(3) yes . .
C17 C18 1.505(3) yes . .
C18 C19 1.409(4) yes . .
C19 C20 1.366(3) yes . .
C20 C26 1.410(4) yes . .
C21 C22 1.357(4) yes . .
C21 C26 1.422(3) yes . .
C22 C23 1.411(4) yes . .
C23 C24 1.375(3) yes . .
C24 C25 1.415(4) yes . .
C25 C26 1.416(4) yes . .
C27 C28 1.511(4) yes . .
C28 C29 1.411(3) yes . .
C29 C30 1.359(4) yes . .
C30 C36 1.411(4) yes . .
C31 C32 1.358(4) yes . .
C31 C36 1.419(5) yes . .
C32 C33 1.414(4) yes . .
C33 C34 1.371(4) yes . .
C34 C35 1.407(3) yes . .
C35 C36 1.418(3) yes . .
C37 C38 1.503(3) yes . .
C38 C39 1.407(4) yes . .
C39 C40 1.367(3) yes . .
C40 C46 1.411(4) yes . .
C41 C42 1.365(4) yes . .
C41 C46 1.420(3) yes . .
C42 C43 1.411(4) yes . .
C43 C44 1.372(3) yes . .
C44 C45 1.415(4) yes . .
C45 C46 1.423(4) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Zn1 N2 78.58(6) yes . . .
N1 Zn1 N3 76.74(7) yes . . .
N1 Zn1 N4 78.80(7) yes . . .
N1 Zn1 N5 152.57(7) yes . . .
N2 Zn1 N3 148.74(7) yes . . .
N2 Zn1 N4 94.93(7) yes . . .
N2 Zn1 N5 76.10(7) yes . . .
N3 Zn1 N4 98.76(6) yes . . .
N3 Zn1 N5 130.62(8) yes . . .
N4 Zn1 N5 92.98(7) yes . . .
O1 Cl1 O2 109.04(13) yes . . .
O1 Cl1 O3 109.57(14) yes . . .
O1 Cl1 O4 108.71(13) yes . . .
O2 Cl1 O3 110.01(15) yes . . .
O2 Cl1 O4 109.13(14) yes . . .
O3 Cl1 O4 110.35(13) yes . . .
O5 Cl2 O6 110.27(14) yes . . .
O5 Cl2 O7 109.3(3) yes . . .
O5 Cl2 O8 108.27(17) yes . . .
O6 Cl2 O7 106.8(3) yes . . .
O6 Cl2 O8 109.1(3) yes . . .
O7 Cl2 O8 113.0(4) yes . . .
Zn1 N1 C1 112.22(11) yes . . .
Zn1 N1 C7 104.51(14) yes . . .
Zn1 N1 C17 105.36(13) yes . . .
C1 N1 C7 114.41(17) yes . . .
C1 N1 C17 108.76(18) yes . . .
C7 N1 C17 111.19(13) yes . . .
Zn1 N2 C2 111.54(10) yes . . .
Zn1 N2 C27 103.48(13) yes . . .
Zn1 N2 C37 108.74(13) yes . . .
C2 N2 C27 113.70(18) yes . . .
C2 N2 C37 109.06(18) yes . . .
C27 N2 C37 110.14(14) yes . . .
Zn1 N3 C8 112.20(14) yes . . .
Zn1 N3 C15 129.04(14) yes . . .
C8 N3 C15 118.48(15) yes . . .
Zn1 N4 C18 106.05(13) yes . . .
Zn1 N4 C25 127.46(14) yes . . .
C18 N4 C25 117.99(19) yes . . .
Zn1 N5 C28 111.81(16) yes . . .
Zn1 N5 C35 128.48(12) yes . . .
C28 N5 C35 119.01(17) yes . . .
C38 N6 C45 117.8(2) yes . . .
N1 C1 C2 118.3(2) yes . . .
N1 C1 C6 121.49(15) yes . . .
C2 C1 C6 120.0(2) yes . . .
N2 C2 C1 118.44(19) yes . . .
N2 C2 C3 121.62(16) yes . . .
C1 C2 C3 119.8(3) yes . . .
C2 C3 C4 119.80(18) yes . . .
C3 C4 C5 120.4(3) yes . . .
C4 C5 C6 120.4(3) yes . . .
C1 C6 C5 119.52(18) yes . . .
N1 C7 C8 109.12(18) yes . . .
N3 C8 C7 118.15(16) yes . . .
N3 C8 C9 123.2(3) yes . . .
C7 C8 C9 118.6(2) yes . . .
C8 C9 C10 119.2(3) yes . . .
C9 C10 C16 119.83(19) yes . . .
C12 C11 C16 120.4(2) yes . . .
C11 C12 C13 120.6(3) yes . . .
C12 C13 C14 120.4(3) yes . . .
C13 C14 C15 120.40(18) yes . . .
N3 C15 C14 119.87(17) yes . . .
N3 C15 C16 121.1(2) yes . . .
C14 C15 C16 119.0(3) yes . . .
C10 C16 C11 122.83(19) yes . . .
C10 C16 C15 117.9(3) yes . . .
C11 C16 C15 119.2(3) yes . . .
N1 C17 C18 108.59(13) yes . . .
N4 C18 C17 115.80(19) yes . . .
N4 C18 C19 123.43(18) yes . . .
C17 C18 C19 120.8(2) yes . . .
C18 C19 C20 118.8(3) yes . . .
C19 C20 C26 119.6(3) yes . . .
C22 C21 C26 120.3(3) yes . . .
C21 C22 C23 120.6(2) yes . . .
C22 C23 C24 120.6(3) yes . . .
C23 C24 C25 120.0(3) yes . . .
N4 C25 C24 119.5(2) yes . . .
N4 C25 C26 121.3(3) yes . . .
C24 C25 C26 119.10(19) yes . . .
C20 C26 C21 122.6(3) yes . . .
C20 C26 C25 118.09(19) yes . . .
C21 C26 C25 119.3(3) yes . . .
N2 C27 C28 108.69(18) yes . . .
N5 C28 C27 118.04(17) yes . . .
N5 C28 C29 122.6(3) yes . . .
C27 C28 C29 119.36(19) yes . . .
C28 C29 C30 119.3(2) yes . . .
C29 C30 C36 119.80(19) yes . . .
C32 C31 C36 120.6(3) yes . . .
C31 C32 C33 120.6(3) yes . . .
C32 C33 C34 120.2(3) yes . . .
C33 C34 C35 120.4(2) yes . . .
N5 C35 C34 119.62(18) yes . . .
N5 C35 C36 120.7(2) yes . . .
C34 C35 C36 119.6(3) yes . . .
C30 C36 C31 123.08(19) yes . . .
C30 C36 C35 118.2(3) yes . . .
C31 C36 C35 118.6(2) yes . . .
N2 C37 C38 110.20(14) yes . . .
N6 C38 C37 115.7(2) yes . . .
N6 C38 C39 123.65(18) yes . . .
C37 C38 C39 120.6(2) yes . . .
C38 C39 C40 119.0(3) yes . . .
C39 C40 C46 119.5(3) yes . . .
C42 C41 C46 120.4(3) yes . . .
C41 C42 C43 120.3(3) yes . . .
C42 C43 C44 120.8(3) yes . . .
C43 C44 C45 120.3(3) yes . . .
N6 C45 C44 119.5(2) yes . . .
N6 C45 C46 121.7(3) yes . . .
C44 C45 C46 118.79(19) yes . . .
C40 C46 C41 122.7(3) yes . . .
C40 C46 C45 117.96(19) yes . . .
C41 C46 C45 119.4(3) yes . . .
O9 C47 O10 128.6(7) yes . . .
C2 C3 H3 120.096 no . . .
C4 C3 H3 120.106 no . . .
C3 C4 H4 119.784 no . . .
C5 C4 H4 119.791 no . . .
C4 C5 H5 119.791 no . . .
C6 C5 H5 119.787 no . . .
C1 C6 H6 120.244 no . . .
C5 C6 H6 120.240 no . . .
N1 C7 H7A 109.857 no . . .
N1 C7 H7B 109.849 no . . .
C8 C7 H7A 109.858 no . . .
C8 C7 H7B 109.856 no . . .
H7A C7 H7B 108.290 no . . .
C8 C9 H9 120.395 no . . .
C10 C9 H9 120.399 no . . .
C9 C10 H10 120.085 no . . .
C16 C10 H10 120.089 no . . .
C12 C11 H11 119.811 no . . .
C16 C11 H11 119.799 no . . .
C11 C12 H12 119.701 no . . .
C13 C12 H12 119.695 no . . .
C12 C13 H13 119.818 no . . .
C14 C13 H13 119.823 no . . .
C13 C14 H14 119.804 no . . .
C15 C14 H14 119.800 no . . .
N1 C17 H17A 109.969 no . . .
N1 C17 H17B 109.976 no . . .
C18 C17 H17A 109.972 no . . .
C18 C17 H17B 109.981 no . . .
H17A C17 H17B 108.348 no . . .
C18 C19 H19 120.598 no . . .
C20 C19 H19 120.598 no . . .
C19 C20 H20 120.181 no . . .
C26 C20 H20 120.170 no . . .
C22 C21 H21 119.878 no . . .
C26 C21 H21 119.857 no . . .
C21 C22 H22 119.709 no . . .
C23 C22 H22 119.713 no . . .
C22 C23 H23 119.692 no . . .
C24 C23 H23 119.700 no . . .
C23 C24 H24 119.995 no . . .
C25 C24 H24 119.993 no . . .
N2 C27 H27A 109.960 no . . .
N2 C27 H27B 109.950 no . . .
C28 C27 H27A 109.944 no . . .
C28 C27 H27B 109.945 no . . .
H27A C27 H27B 108.349 no . . .
C28 C29 H29 120.336 no . . .
C30 C29 H29 120.335 no . . .
C29 C30 H30 120.099 no . . .
C36 C30 H30 120.104 no . . .
C32 C31 H31 119.689 no . . .
C36 C31 H31 119.681 no . . .
C31 C32 H32 119.725 no . . .
C33 C32 H32 119.724 no . . .
C32 C33 H33 119.923 no . . .
C34 C33 H33 119.921 no . . .
C33 C34 H34 119.827 no . . .
C35 C34 H34 119.816 no . . .
N2 C37 H37A 109.610 no . . .
N2 C37 H37B 109.625 no . . .
C38 C37 H37A 109.617 no . . .
C38 C37 H37B 109.620 no . . .
H37A C37 H37B 108.137 no . . .
C38 C39 H39 120.504 no . . .
C40 C39 H39 120.495 no . . .
C39 C40 H40 120.272 no . . .
C46 C40 H40 120.277 no . . .
C42 C41 H41 119.817 no . . .
C46 C41 H41 119.811 no . . .
C41 C42 H42 119.853 no . . .
C43 C42 H42 119.850 no . . .
C42 C43 H43 119.604 no . . .
C44 C43 H43 119.602 no . . .
C43 C44 H44 119.835 no . . .
C45 C44 H44 119.823 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 -6.44(10) no . . . .
N1 Zn1 N2 C27 -129.06(11) no . . . .
N1 Zn1 N2 C37 113.86(10) no . . . .
N2 Zn1 N1 C1 1.74(10) no . . . .
N2 Zn1 N1 C7 -122.79(10) no . . . .
N2 Zn1 N1 C17 119.93(9) no . . . .
N1 Zn1 N3 C8 -28.12(11) no . . . .
N1 Zn1 N3 C15 158.12(15) no . . . .
N3 Zn1 N1 C1 162.41(12) no . . . .
N3 Zn1 N1 C7 37.88(8) no . . . .
N3 Zn1 N1 C17 -79.40(9) no . . . .
N1 Zn1 N4 C18 5.85(8) no . . . .
N1 Zn1 N4 C25 152.55(15) no . . . .
N4 Zn1 N1 C1 -95.69(10) no . . . .
N4 Zn1 N1 C7 139.78(9) no . . . .
N4 Zn1 N1 C17 22.50(8) no . . . .
N1 Zn1 N5 C28 -8.4(3) no . . . .
N1 Zn1 N5 C35 -178.58(11) no . . . .
N5 Zn1 N1 C1 -21.1(2) no . . . .
N5 Zn1 N1 C7 -145.68(12) no . . . .
N5 Zn1 N1 C17 97.05(15) no . . . .
N2 Zn1 N3 C8 10.6(2) no . . . .
N2 Zn1 N3 C15 -163.17(12) no . . . .
N3 Zn1 N2 C2 -44.83(19) no . . . .
N3 Zn1 N2 C27 -167.45(10) no . . . .
N3 Zn1 N2 C37 75.47(17) no . . . .
N2 Zn1 N4 C18 -71.46(9) no . . . .
N2 Zn1 N4 C25 75.24(15) no . . . .
N4 Zn1 N2 C2 71.07(11) no . . . .
N4 Zn1 N2 C27 -51.55(10) no . . . .
N4 Zn1 N2 C37 -168.63(10) no . . . .
N2 Zn1 N5 C28 -31.50(10) no . . . .
N2 Zn1 N5 C35 158.30(15) no . . . .
N5 Zn1 N2 C2 162.93(12) no . . . .
N5 Zn1 N2 C27 40.31(10) no . . . .
N5 Zn1 N2 C37 -76.77(10) no . . . .
N3 Zn1 N4 C18 80.36(10) no . . . .
N3 Zn1 N4 C25 -132.94(14) no . . . .
N4 Zn1 N3 C8 -104.34(12) no . . . .
N4 Zn1 N3 C15 81.90(15) no . . . .
N3 Zn1 N5 C28 167.06(9) no . . . .
N3 Zn1 N5 C35 -3.13(18) no . . . .
N5 Zn1 N3 C8 154.04(10) no . . . .
N5 Zn1 N3 C15 -19.72(18) no . . . .
N4 Zn1 N5 C28 62.84(11) no . . . .
N4 Zn1 N5 C35 -107.35(14) no . . . .
N5 Zn1 N4 C18 -147.75(9) no . . . .
N5 Zn1 N4 C25 -1.05(15) no . . . .
Zn1 N1 C1 C2 3.6(2) no . . . .
Zn1 N1 C1 C6 178.09(13) no . . . .
Zn1 N1 C7 C8 -42.08(15) no . . . .
Zn1 N1 C17 C18 -46.50(17) no . . . .
C1 N1 C7 C8 -165.20(15) no . . . .
C7 N1 C1 C2 122.50(18) no . . . .
C7 N1 C1 C6 -63.1(3) no . . . .
C1 N1 C17 C18 74.0(2) no . . . .
C17 N1 C1 C2 -112.51(18) no . . . .
C17 N1 C1 C6 61.9(2) no . . . .
C7 N1 C17 C18 -159.16(17) no . . . .
C17 N1 C7 C8 71.1(2) no . . . .
Zn1 N2 C2 C1 10.9(2) no . . . .
Zn1 N2 C2 C3 -172.74(13) no . . . .
Zn1 N2 C27 C28 -43.28(15) no . . . .
Zn1 N2 C37 C38 -45.8(2) no . . . .
C2 N2 C27 C28 -164.45(13) no . . . .
C27 N2 C2 C1 127.42(17) no . . . .
C27 N2 C2 C3 -56.2(3) no . . . .
C2 N2 C37 C38 76.1(2) no . . . .
C37 N2 C2 C1 -109.25(17) no . . . .
C37 N2 C2 C3 67.1(2) no . . . .
C27 N2 C37 C38 -158.51(17) no . . . .
C37 N2 C27 C28 72.81(19) no . . . .
Zn1 N3 C8 C7 12.0(2) no . . . .
Zn1 N3 C8 C9 -169.31(13) no . . . .
Zn1 N3 C15 C14 -13.2(3) no . . . .
Zn1 N3 C15 C16 168.68(12) no . . . .
C8 N3 C15 C14 173.34(17) no . . . .
C8 N3 C15 C16 -4.7(3) no . . . .
C15 N3 C8 C7 -173.48(16) no . . . .
C15 N3 C8 C9 5.2(3) no . . . .
Zn1 N4 C18 C17 -35.09(15) no . . . .
Zn1 N4 C18 C19 143.82(13) no . . . .
Zn1 N4 C25 C24 47.7(3) no . . . .
Zn1 N4 C25 C26 -134.32(15) no . . . .
C18 N4 C25 C24 -169.01(14) no . . . .
C18 N4 C25 C26 9.0(3) no . . . .
C25 N4 C18 C17 174.48(14) no . . . .
C25 N4 C18 C19 -6.6(3) no . . . .
Zn1 N5 C28 C27 15.7(2) no . . . .
Zn1 N5 C28 C29 -166.12(13) no . . . .
Zn1 N5 C35 C34 -19.9(3) no . . . .
Zn1 N5 C35 C36 162.83(11) no . . . .
C28 N5 C35 C34 170.53(16) no . . . .
C28 N5 C35 C36 -6.8(3) no . . . .
C35 N5 C28 C27 -173.09(15) no . . . .
C35 N5 C28 C29 5.1(3) no . . . .
C38 N6 C45 C44 -172.37(17) no . . . .
C38 N6 C45 C46 6.3(3) no . . . .
C45 N6 C38 C37 174.63(16) no . . . .
C45 N6 C38 C39 -6.0(3) no . . . .
N1 C1 C2 N2 -10.0(3) no . . . .
N1 C1 C2 C3 173.58(16) no . . . .
N1 C1 C6 C5 -173.76(17) no . . . .
C2 C1 C6 C5 0.6(3) no . . . .
C6 C1 C2 N2 175.51(18) no . . . .
C6 C1 C2 C3 -0.9(3) no . . . .
N2 C2 C3 C4 -176.48(17) no . . . .
C1 C2 C3 C4 -0.1(4) no . . . .
C2 C3 C4 C5 1.6(4) no . . . .
C3 C4 C5 C6 -1.9(4) no . . . .
C4 C5 C6 C1 0.8(4) no . . . .
N1 C7 C8 N3 22.0(3) no . . . .
N1 C7 C8 C9 -156.76(15) no . . . .
N3 C8 C9 C10 -1.4(4) no . . . .
C7 C8 C9 C10 177.24(18) no . . . .
C8 C9 C10 C16 -2.8(4) no . . . .
C9 C10 C16 C11 -174.9(2) no . . . .
C9 C10 C16 C15 3.1(4) no . . . .
C12 C11 C16 C10 178.9(3) no . . . .
C12 C11 C16 C15 0.9(4) no . . . .
C16 C11 C12 C13 -1.5(4) no . . . .
C11 C12 C13 C14 0.4(4) no . . . .
C12 C13 C14 C15 1.2(4) no . . . .
C13 C14 C15 N3 -179.89(19) no . . . .
C13 C14 C15 C16 -1.8(4) no . . . .
N3 C15 C16 C10 0.7(3) no . . . .
N3 C15 C16 C11 178.81(17) no . . . .
C14 C15 C16 C10 -177.40(18) no . . . .
C14 C15 C16 C11 0.7(3) no . . . .
N1 C17 C18 N4 58.8(3) no . . . .
N1 C17 C18 C19 -120.11(18) no . . . .
N4 C18 C19 C20 -0.8(3) no . . . .
C17 C18 C19 C20 178.07(15) no . . . .
C18 C19 C20 C26 5.8(3) no . . . .
C19 C20 C26 C21 174.36(16) no . . . .
C19 C20 C26 C25 -3.4(3) no . . . .
C22 C21 C26 C20 -174.43(17) no . . . .
C22 C21 C26 C25 3.3(3) no . . . .
C26 C21 C22 C23 -0.2(3) no . . . .
C21 C22 C23 C24 -2.3(3) no . . . .
C22 C23 C24 C25 1.6(3) no . . . .
C23 C24 C25 N4 179.57(16) no . . . .
C23 C24 C25 C26 1.5(3) no . . . .
N4 C25 C26 C20 -4.1(3) no . . . .
N4 C25 C26 C21 178.03(14) no . . . .
C24 C25 C26 C20 173.91(15) no . . . .
C24 C25 C26 C21 -4.0(3) no . . . .
N2 C27 C28 N5 20.7(3) no . . . .
N2 C27 C28 C29 -157.58(15) no . . . .
N5 C28 C29 C30 -0.0(3) no . . . .
C27 C28 C29 C30 178.15(17) no . . . .
C28 C29 C30 C36 -3.4(3) no . . . .
C29 C30 C36 C31 -175.11(19) no . . . .
C29 C30 C36 C35 1.7(3) no . . . .
C32 C31 C36 C30 175.5(2) no . . . .
C32 C31 C36 C35 -1.3(4) no . . . .
C36 C31 C32 C33 -1.0(4) no . . . .
C31 C32 C33 C34 1.4(4) no . . . .
C32 C33 C34 C35 0.5(3) no . . . .
C33 C34 C35 N5 180.00(18) no . . . .
C33 C34 C35 C36 -2.7(3) no . . . .
N5 C35 C36 C30 3.4(3) no . . . .
N5 C35 C36 C31 -179.65(16) no . . . .
C34 C35 C36 C30 -173.89(17) no . . . .
C34 C35 C36 C31 3.1(3) no . . . .
N2 C37 C38 N6 64.5(3) no . . . .
N2 C37 C38 C39 -115.0(2) no . . . .
N6 C38 C39 C40 0.9(4) no . . . .
C37 C38 C39 C40 -179.70(18) no . . . .
C38 C39 C40 C46 3.8(4) no . . . .
C39 C40 C46 C41 176.07(19) no . . . .
C39 C40 C46 C45 -3.3(3) no . . . .
C42 C41 C46 C40 -177.1(2) no . . . .
C42 C41 C46 C45 2.3(4) no . . . .
C46 C41 C42 C43 -0.6(4) no . . . .
C41 C42 C43 C44 -0.9(4) no . . . .
C42 C43 C44 C45 0.6(4) no . . . .
C43 C44 C45 N6 179.83(19) no . . . .
C43 C44 C45 C46 1.1(3) no . . . .
N6 C45 C46 C40 -1.8(3) no . . . .
N6 C45 C46 C41 178.77(17) no . . . .
C44 C45 C46 C40 176.88(17) no . . . .
C44 C45 C46 C41 -2.5(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 N6 2.5606(18) no . .
Zn1 C14 3.464(3) no . .
Zn1 C34 3.451(3) no . .
Zn1 C38 3.103(2) no . .
Zn1 C45 3.567(3) no . .
N1 N6 3.449(3) no . .
N1 C19 3.530(3) no . .
N1 C38 3.558(3) no . .
N2 N6 2.948(3) no . .
N2 C18 3.595(3) no . .
N2 C39 3.515(3) no . .
N3 N6 3.217(3) no . .
N3 C10 2.802(3) no . .
N3 C17 3.106(4) no . .
N3 C44 3.239(3) no . .
N3 C45 3.416(3) no . .
N4 C1 3.582(3) no . .
N4 C20 2.799(4) no . .
N4 C27 3.287(3) no . .
N4 C28 3.420(3) no . .
N5 N6 3.354(3) no . .
N5 C24 3.159(3) no . .
N5 C25 3.423(3) no . .
N5 C30 2.791(3) no . .
N5 C37 3.097(3) no . .
N6 C7 3.295(3) no . .
N6 C8 3.388(3) no . .
N6 C40 2.807(4) no . .
C1 C4 2.771(4) no . .
C1 C18 2.961(3) no . .
C1 C19 3.597(3) no . .
C1 C27 3.561(3) no . .
C1 C37 3.378(3) no . .
C1 C38 3.450(4) no . .
C2 C5 2.771(4) no . .
C2 C7 3.534(3) no . .
C2 C17 3.394(3) no . .
C2 C18 3.425(3) no . .
C2 C38 3.022(4) no . .
C2 C39 3.588(4) no . .
C3 C6 2.781(3) no . .
C3 C27 3.026(4) no . .
C3 C37 3.038(4) no . .
C6 C7 3.090(4) no . .
C6 C17 2.980(4) no . .
C7 C45 3.429(4) no . .
C8 C16 2.753(4) no . .
C8 C17 3.000(4) no . .
C8 C44 3.294(4) no . .
C8 C45 3.276(3) no . .
C9 C15 2.762(4) no . .
C9 C44 3.553(4) no . .
C11 C14 2.796(3) no . .
C12 C15 2.799(4) no . .
C13 C16 2.795(4) no . .
C14 C34 3.144(3) no . .
C15 C44 3.508(3) no . .
C18 C26 2.745(3) no . .
C19 C25 2.754(4) no . .
C21 C24 2.801(4) no . .
C22 C25 2.801(3) no . .
C23 C26 2.791(4) no . .
C24 C28 3.213(3) no . .
C24 C29 3.534(3) no . .
C24 C35 3.494(4) no . .
C25 C27 3.411(3) no . .
C25 C28 3.314(3) no . .
C28 C36 2.752(4) no . .
C28 C37 2.994(4) no . .
C29 C35 2.757(3) no . .
C31 C34 2.793(3) no . .
C32 C35 2.792(5) no . .
C33 C36 2.800(4) no . .
C38 C46 2.744(3) no . .
C39 C45 2.752(4) no . .
C41 C44 2.801(4) no . .
C42 C45 2.809(3) no . .
C43 C46 2.794(4) no . .
O1 O4 3.517(3) no . 2_766
O1 C6 3.298(3) no . 2_666
O1 C11 3.372(3) no . 2_656
O1 C19 3.426(4) no . 2_666
O1 C22 3.563(4) no . 2_766
O2 O10 2.552(10) no . 2_667
O2 C9 3.277(4) no . 1_655
O2 C11 3.590(3) no . 2_656
O2 C22 3.381(4) no . 2_766
O2 C47 3.311(5) no . 2_667
O3 C13 3.176(3) no . .
O3 C14 3.250(4) no . .
O3 C23 3.564(4) no . .
O3 C24 3.215(4) no . .
O4 O1 3.517(3) no . 2_766
O4 C6 3.428(3) no . 1_655
O4 C7 3.285(4) no . 1_655
O4 C17 3.415(3) no . 1_655
O4 C23 3.452(4) no . .
O5 C30 3.187(4) no . 1_455
O5 C31 3.312(3) no . 1_455
O5 C32 3.468(4) no . 2_667
O5 C33 3.436(4) no . 2_667
O5 C36 3.512(3) no . 1_455
O5 C39 3.309(4) no . .
O5 C40 3.483(4) no . .
O5 C41 3.489(4) no . 2_567
O6 O9 2.753(5) no . .
O6 C27 3.476(3) no . 2_677
O6 C33 3.498(5) no . 2_667
O6 C47 3.154(5) no . .
O7 O7 3.572(5) no . 2_677
O7 C3 3.298(4) no . 2_677
O8 C29 3.564(6) no . 1_455
O8 C30 3.240(4) no . 1_455
O8 C42 3.216(6) no . 1_565
O8 C43 3.193(5) no . 1_565
O9 O6 2.753(5) no . .
O9 C9 3.385(4) no . 2_567
O9 C10 3.563(5) no . 2_567
O9 C27 3.412(4) no . 2_677
O10 O2 2.552(10) no . 2_667
O10 C13 3.458(15) no . 2_667
O10 C20 2.994(8) no . 2_677
O10 C21 3.189(12) no . 2_677
O10 C26 3.315(10) no . 2_677
C3 O7 3.298(4) no . 2_677
C5 C11 3.501(4) no . 1_565
C6 O1 3.298(3) no . 2_666
C6 O4 3.428(3) no . 1_455
C7 O4 3.285(4) no . 1_455
C9 O2 3.277(4) no . 1_455
C9 O9 3.385(4) no . 2_567
C10 O9 3.563(5) no . 2_567
C11 O1 3.372(3) no . 2_656
C11 O2 3.590(3) no . 2_656
C11 C5 3.501(4) no . 1_545
C13 O3 3.176(3) no . .
C13 O10 3.458(15) no . 2_667
C13 C20 3.576(4) no . 2_666
C14 O3 3.250(4) no . .
C14 C20 3.286(4) no . 2_666
C15 C20 3.551(3) no . 2_666
C17 O4 3.415(3) no . 1_455
C18 C25 3.537(3) no . 2_666
C19 O1 3.426(4) no . 2_666
C20 O10 2.994(8) no . 2_677
C20 C13 3.576(4) no . 2_666
C20 C14 3.286(4) no . 2_666
C20 C15 3.551(3) no . 2_666
C21 O10 3.189(12) no . 2_677
C22 O1 3.563(4) no . 2_766
C22 O2 3.381(4) no . 2_766
C23 O3 3.564(4) no . .
C23 O4 3.452(4) no . .
C24 O3 3.215(4) no . .
C25 C18 3.537(3) no . 2_666
C26 O10 3.315(10) no . 2_677
C27 O6 3.476(3) no . 2_677
C27 O9 3.412(4) no . 2_677
C29 O8 3.564(6) no . 1_655
C30 O5 3.187(4) no . 1_655
C30 O8 3.240(4) no . 1_655
C31 O5 3.312(3) no . 1_655
C32 O5 3.468(4) no . 2_667
C33 O5 3.436(4) no . 2_667
C33 O6 3.498(5) no . 2_667
C33 C40 3.523(4) no . 2_667
C34 C40 3.369(3) no . 2_667
C35 C40 3.596(4) no . 2_667
C36 O5 3.512(3) no . 1_655
C37 C44 3.584(3) no . 2_667
C39 O5 3.309(4) no . .
C40 O5 3.483(4) no . .
C40 C33 3.523(4) no . 2_667
C40 C34 3.369(3) no . 2_667
C40 C35 3.596(4) no . 2_667
C41 O5 3.489(4) no . 2_567
C42 O8 3.216(6) no . 1_545
C43 O8 3.193(5) no . 1_545
C44 C37 3.584(3) no . 2_667
C47 O2 3.311(5) no . 2_667
C47 O6 3.154(5) no . .
Zn1 H7B 3.1872 no . .
Zn1 H14 2.9976 no . .
Zn1 H17B 3.1681 no . .
Zn1 H24 3.3962 no . .
Zn1 H27B 3.1579 no . .
Zn1 H34 2.9996 no . .
Zn1 H37B 3.2586 no . .
N1 H6 2.6639 no . .
N2 H3 2.6626 no . .
N3 H7A 3.1788 no . .
N3 H7B 2.9493 no . .
N3 H9 3.2526 no . .
N3 H14 2.5961 no . .
N3 H17B 2.6756 no . .
N3 H34 3.1927 no . .
N3 H44 2.8975 no . .
N4 H14 3.4302 no . .
N4 H17A 3.2210 no . .
N4 H17B 2.6633 no . .
N4 H19 3.2537 no . .
N4 H24 2.5973 no . .
N4 H27B 2.7969 no . .
N5 H14 3.2835 no . .
N5 H24 2.7326 no . .
N5 H27A 3.1680 no . .
N5 H27B 2.9511 no . .
N5 H29 3.2458 no . .
N5 H34 2.5888 no . .
N5 H37B 2.6819 no . .
N6 H7B 2.7663 no . .
N6 H34 3.2676 no . .
N6 H37A 3.2157 no . .
N6 H37B 2.6228 no . .
N6 H39 3.2549 no . .
N6 H44 2.5900 no . .
C1 H3 3.2680 no . .
C1 H5 3.2585 no . .
C1 H7A 2.7872 no . .
C1 H7B 2.5858 no . .
C1 H17A 2.4994 no . .
C1 H17B 3.2378 no . .
C1 H27B 3.4996 no . .
C2 H4 3.2559 no . .
C2 H6 3.2713 no . .
C2 H7B 3.4521 no . .
C2 H27A 2.7849 no . .
C2 H27B 2.5712 no . .
C2 H37A 2.4953 no . .
C2 H37B 3.2401 no . .
C2 H39 3.5732 no . .
C3 H5 3.2510 no . .
C3 H27A 2.9099 no . .
C3 H27B 3.0929 no . .
C3 H37A 2.6490 no . .
C4 H6 3.2575 no . .
C5 H3 3.2531 no . .
C6 H4 3.2553 no . .
C6 H7A 2.9644 no . .
C6 H7B 3.2042 no . .
C6 H17A 2.5868 no . .
C7 H6 2.9523 no . .
C7 H9 2.6647 no . .
C7 H17A 2.8136 no . .
C7 H17B 2.5183 no . .
C8 H10 3.2524 no . .
C8 H17B 2.5857 no . .
C8 H44 3.3217 no . .
C9 H7A 2.6300 no . .
C9 H7B 2.9127 no . .
C9 H17B 3.4985 no . .
C10 H11 2.6799 no . .
C11 H10 2.6865 no . .
C11 H13 3.2579 no . .
C12 H14 3.2715 no . .
C13 H11 3.2641 no . .
C13 H34 3.4550 no . .
C14 H12 3.2662 no . .
C14 H24 3.5222 no . .
C14 H34 2.6424 no . .
C14 H44 3.5123 no . .
C15 H10 3.2976 no . .
C15 H11 3.3063 no . .
C15 H13 3.2731 no . .
C15 H17B 3.5471 no . .
C15 H34 3.0712 no . .
C15 H44 2.9281 no . .
C16 H9 3.2669 no . .
C16 H12 3.2685 no . .
C16 H14 3.2997 no . .
C16 H44 3.3497 no . .
C17 H6 2.9173 no . .
C17 H7A 2.5779 no . .
C17 H7B 3.2956 no . .
C17 H19 2.7043 no . .
C18 H20 3.2525 no . .
C18 H27B 3.1751 no . .
C19 H17A 2.5789 no . .
C19 H17B 3.1643 no . .
C19 H27B 3.4542 no . .
C20 H21 2.6805 no . .
C20 H27B 3.3293 no . .
C21 H20 2.6811 no . .
C21 H23 3.2537 no . .
C22 H24 3.2775 no . .
C23 H21 3.2630 no . .
C24 H14 3.4449 no . .
C24 H22 3.2703 no . .
C24 H27B 3.4984 no . .
C25 H20 3.2872 no . .
C25 H21 3.3066 no . .
C25 H23 3.2741 no . .
C25 H27B 2.7656 no . .
C26 H19 3.2637 no . .
C26 H22 3.2698 no . .
C26 H24 3.3001 no . .
C26 H27B 3.0188 no . .
C27 H3 2.8590 no . .
C27 H29 2.6787 no . .
C27 H37A 2.7989 no . .
C27 H37B 2.4909 no . .
C28 H24 3.1550 no . .
C28 H30 3.2547 no . .
C28 H37B 2.5746 no . .
C29 H24 3.5779 no . .
C29 H27A 2.6475 no . .
C29 H27B 2.9183 no . .
C29 H37B 3.4818 no . .
C30 H24 3.5903 no . .
C30 H31 2.6845 no . .
C31 H30 2.6884 no . .
C31 H33 3.2591 no . .
C32 H34 3.2727 no . .
C33 H14 3.3916 no . .
C33 H31 3.2657 no . .
C34 H14 2.6339 no . .
C34 H24 3.4881 no . .
C34 H32 3.2657 no . .
C34 H44 3.3342 no . .
C35 H14 3.1135 no . .
C35 H24 2.8240 no . .
C35 H30 3.2906 no . .
C35 H31 3.2989 no . .
C35 H33 3.2681 no . .
C35 H37B 3.5550 no . .
C36 H24 3.2506 no . .
C36 H29 3.2596 no . .
C36 H32 3.2714 no . .
C36 H34 3.2986 no . .
C37 H3 2.9881 no . .
C37 H27A 2.5501 no . .
C37 H27B 3.2872 no . .
C37 H39 2.6974 no . .
C38 H7B 2.9607 no . .
C38 H40 3.2548 no . .
C39 H7B 3.1275 no . .
C39 H37A 2.5699 no . .
C39 H37B 3.1818 no . .
C40 H7B 3.0820 no . .
C40 H41 2.6791 no . .
C41 H40 2.6836 no . .
C41 H43 3.2579 no . .
C42 H44 3.2760 no . .
C43 H41 3.2659 no . .
C44 H34 3.2888 no . .
C44 H42 3.2703 no . .
C45 H7B 2.7834 no . .
C45 H40 3.2941 no . .
C45 H41 3.3120 no . .
C45 H43 3.2747 no . .
C46 H7B 2.9420 no . .
C46 H39 3.2636 no . .
C46 H42 3.2755 no . .
C46 H44 3.3033 no . .
H3 H4 2.3290 no . .
H3 H27A 2.4396 no . .
H3 H27B 3.0478 no . .
H3 H37A 2.4195 no . .
H4 H5 2.3247 no . .
H5 H6 2.3354 no . .
H6 H7A 2.5298 no . .
H6 H7B 3.1999 no . .
H6 H17A 2.3214 no . .
H6 H17B 3.5963 no . .
H7A H9 2.4877 no . .
H7A H17A 2.6092 no . .
H7A H17B 2.5973 no . .
H7B H9 2.9445 no . .
H7B H17B 3.4799 no . .
H9 H10 2.3172 no . .
H10 H11 2.5335 no . .
H11 H12 2.3064 no . .
H12 H13 2.3500 no . .
H13 H14 2.3203 no . .
H13 H33 3.5245 no . .
H14 H24 2.6057 no . .
H14 H34 2.3323 no . .
H17A H19 2.3847 no . .
H17B H19 3.3645 no . .
H19 H20 2.3291 no . .
H20 H21 2.5303 no . .
H21 H22 2.3012 no . .
H22 H23 2.3524 no . .
H23 H24 2.3202 no . .
H27A H29 2.5118 no . .
H27A H37A 2.5809 no . .
H27A H37B 2.5405 no . .
H27B H29 2.9568 no . .
H27B H37A 3.5990 no . .
H27B H37B 3.4571 no . .
H29 H30 2.3156 no . .
H30 H31 2.5381 no . .
H31 H32 2.3000 no . .
H32 H33 2.3593 no . .
H33 H34 2.3170 no . .
H34 H44 2.4406 no . .
H37A H39 2.3742 no . .
H37B H39 3.4030 no . .
H39 H40 2.3284 no . .
H40 H41 2.5312 no . .
H41 H42 2.3099 no . .
H42 H43 2.3529 no . .
H43 H44 2.3136 no . .
Cl1 H7A 3.1779 no . 1_655
Cl1 H11 3.3367 no . 2_656
Cl1 H13 3.3974 no . .
Cl1 H19 3.2450 no . 2_666
Cl1 H22 3.0819 no . 2_766
Cl1 H23 3.2929 no . .
Cl1 H24 3.5221 no . .
Cl2 H3 3.1393 no . 2_677
Cl2 H27A 3.3556 no . 2_677
Cl2 H30 3.2242 no . 1_455
Cl2 H33 3.2542 no . 2_667
Cl2 H39 3.2252 no . .
Cl2 H41 3.2041 no . 2_567
O1 H5 3.5584 no . 2_666
O1 H6 2.9414 no . 2_666
O1 H11 2.5681 no . 2_656
O1 H12 3.2489 no . 2_656
O1 H17A 2.7455 no . 2_666
O1 H19 2.5286 no . 2_666
O1 H22 2.8923 no . 2_766
O1 H23 3.0711 no . 2_766
O2 H7A 3.0300 no . 1_655
O2 H9 2.6410 no . 1_655
O2 H11 2.9902 no . 2_656
O2 H13 3.3709 no . .
O2 H22 2.6036 no . 2_766
O3 H13 2.5235 no . .
O3 H14 2.6756 no . .
O3 H19 2.8509 no . 2_666
O3 H23 3.1804 no . .
O3 H24 2.4887 no . .
O4 H6 2.5178 no . 1_655
O4 H7A 2.3427 no . 1_655
O4 H17A 2.7549 no . 1_655
O4 H17B 3.4278 no . 1_655
O4 H22 3.2899 no . 2_766
O4 H23 2.6067 no . .
O4 H23 3.3737 no . 2_766
O5 H30 2.7202 no . 1_455
O5 H31 2.8619 no . 1_455
O5 H32 3.1902 no . 2_667
O5 H33 3.1166 no . 2_667
O5 H39 2.6720 no . .
O5 H40 3.0005 no . .
O5 H41 2.5829 no . 2_567
O6 H3 2.8228 no . 2_677
O6 H27A 2.5492 no . 2_677
O6 H32 3.2520 no . 2_667
O6 H33 2.7502 no . 2_667
O6 H41 3.2433 no . 2_567
O6 H42 3.3195 no . 2_567
O7 H3 3.5826 no . .
O7 H3 2.4250 no . 2_677
O7 H4 3.5541 no . .
O7 H4 3.5811 no . 2_677
O7 H33 3.3602 no . 2_667
O7 H37A 3.5160 no . .
O7 H37A 3.4567 no . 2_677
O7 H39 2.6815 no . .
O8 H4 3.5422 no . .
O8 H27A 3.4016 no . 2_677
O8 H29 3.2607 no . 1_455
O8 H30 2.6555 no . 1_455
O8 H41 3.2905 no . 2_567
O8 H42 2.7148 no . 1_565
O8 H42 3.3019 no . 2_567
O8 H43 2.6593 no . 1_565
O9 H9 2.7400 no . 2_567
O9 H10 3.0791 no . 2_567
O9 H27A 3.0474 no . 2_677
O9 H27B 2.9710 no . 2_677
O9 H29 2.8841 no . 2_677
O9 H42 3.5596 no . 2_567
O10 H9 3.2723 no . 2_567
O10 H12 3.4015 no . 2_667
O10 H13 2.6552 no . 2_667
O10 H20 2.4662 no . 2_677
O10 H21 2.7039 no . 2_677
C4 H30 3.5865 no . 1_455
C4 H43 3.2114 no . 1_565
C5 H11 3.0903 no . 1_565
C5 H30 2.8240 no . 1_455
C6 H23 3.5216 no . 1_455
C6 H30 3.2698 no . 1_455
C6 H31 3.3316 no . 1_455
C7 H31 3.4097 no . 1_455
C9 H21 3.4606 no . 2_666
C10 H21 3.2057 no . 2_666
C10 H22 3.4981 no . 1_445
C11 H4 3.5420 no . 1_545
C11 H5 3.2015 no . 1_545
C11 H20 3.3722 no . 2_666
C11 H22 3.5341 no . 1_445
C12 H20 3.1488 no . 2_666
C13 H12 3.5222 no . 2_656
C13 H19 3.5803 no . 2_666
C13 H20 2.8360 no . 2_666
C14 H19 3.5379 no . 2_666
C14 H20 2.7765 no . 2_666
C15 H20 3.0624 no . 2_666
C15 H21 3.4674 no . 2_666
C16 H20 3.3454 no . 2_666
C16 H21 3.1692 no . 2_666
C19 H12 3.2161 no . 1_565
C19 H14 3.5482 no . 2_666
C19 H24 3.5852 no . 2_666
C20 H12 3.3551 no . 1_565
C20 H14 3.4270 no . 2_666
C21 H10 3.3778 no . 1_665
C21 H17B 2.7966 no . 2_666
C22 H10 3.1226 no . 1_665
C22 H11 3.5703 no . 1_665
C22 H17A 3.5761 no . 2_666
C22 H17B 2.8950 no . 2_666
C23 H17A 3.2561 no . 2_666
C23 H17B 3.1005 no . 2_666
C24 H17A 3.4528 no . 2_666
C24 H17B 3.2470 no . 2_666
C24 H19 3.5495 no . 2_666
C25 H17B 3.1715 no . 2_666
C26 H17B 2.9057 no . 2_666
C29 H41 3.3760 no . 2_667
C30 H5 3.1879 no . 1_655
C30 H41 3.0699 no . 2_667
C31 H7A 3.5895 no . 1_655
C31 H7B 3.4154 no . 1_655
C31 H40 3.4345 no . 1_655
C31 H40 3.2106 no . 2_667
C32 H40 3.5601 no . 1_655
C32 H40 3.0388 no . 2_667
C33 H39 3.4519 no . 2_667
C33 H40 2.9337 no . 2_667
C34 H40 3.0385 no . 2_667
C35 H40 3.2492 no . 2_667
C35 H41 3.5918 no . 2_667
C36 H40 3.3085 no . 2_667
C36 H41 3.1648 no . 2_667
C39 H31 3.4287 no . 1_455
C40 H31 3.1233 no . 1_455
C40 H32 3.4200 no . 1_455
C41 H32 3.1496 no . 1_455
C41 H37B 3.0178 no . 2_667
C42 H37B 3.0112 no . 2_667
C43 H4 3.2716 no . 1_545
C43 H37A 3.3081 no . 2_667
C43 H37B 3.0492 no . 2_667
C44 H37A 3.4242 no . 2_667
C44 H37B 3.1151 no . 2_667
C45 H37B 3.1313 no . 2_667
C46 H32 3.3577 no . 1_455
C46 H37B 3.0547 no . 2_667
C47 H9 3.0502 no . 2_567
C47 H13 3.1353 no . 2_667
C47 H20 3.4392 no . 2_677
C47 H21 3.5344 no . 2_677
C47 H27A 3.5695 no . 2_677
C47 H27B 3.1447 no . 2_677
C47 H33 3.2586 no . 2_667
H3 Cl2 3.1393 no . 2_677
H3 O6 2.8228 no . 2_677
H3 O7 3.5826 no . .
H3 O7 2.4250 no . 2_677
H4 O7 3.5541 no . .
H4 O7 3.5811 no . 2_677
H4 O8 3.5422 no . .
H4 C11 3.5420 no . 1_565
H4 C43 3.2716 no . 1_565
H4 H43 2.4363 no . 1_565
H4 H44 3.2700 no . 1_565
H5 O1 3.5584 no . 2_666
H5 C11 3.2015 no . 1_565
H5 C30 3.1879 no . 1_455
H5 H10 3.4416 no . 1_565
H5 H11 2.7055 no . 1_565
H5 H22 3.5667 no . 1_455
H5 H23 3.2864 no . 1_455
H5 H30 2.5023 no . 1_455
H5 H43 3.2294 no . 1_565
H6 O1 2.9414 no . 2_666
H6 O4 2.5178 no . 1_455
H6 H23 2.7416 no . 1_455
H6 H30 3.3048 no . 1_455
H6 H31 3.2204 no . 1_455
H7A Cl1 3.1779 no . 1_455
H7A O2 3.0300 no . 1_455
H7A O4 2.3427 no . 1_455
H7A C31 3.5895 no . 1_455
H7A H31 3.2043 no . 1_455
H7A H32 3.5526 no . 1_455
H7B C31 3.4154 no . 1_455
H7B H31 2.7528 no . 1_455
H7B H32 3.1911 no . 1_455
H9 O2 2.6410 no . 1_455
H9 O9 2.7400 no . 2_567
H9 O10 3.2723 no . 2_567
H9 C47 3.0502 no . 2_567
H9 H32 3.4686 no . 1_455
H10 O9 3.0791 no . 2_567
H10 C21 3.3778 no . 1_445
H10 C22 3.1226 no . 1_445
H10 H5 3.4416 no . 1_545
H10 H21 3.1667 no . 1_445
H10 H21 3.5751 no . 2_666
H10 H22 2.6871 no . 1_445
H11 Cl1 3.3367 no . 2_656
H11 O1 2.5681 no . 2_656
H11 O2 2.9902 no . 2_656
H11 C5 3.0903 no . 1_545
H11 C22 3.5703 no . 1_445
H11 H5 2.7055 no . 1_545
H11 H22 2.7134 no . 1_445
H12 O1 3.2489 no . 2_656
H12 O10 3.4015 no . 2_667
H12 C13 3.5222 no . 2_656
H12 C19 3.2161 no . 1_545
H12 C20 3.3551 no . 1_545
H12 H12 3.5878 no . 2_656
H12 H13 3.1926 no . 2_656
H12 H19 2.7265 no . 1_545
H12 H20 2.9429 no . 1_545
H13 Cl1 3.3974 no . .
H13 O2 3.3709 no . .
H13 O3 2.5235 no . .
H13 O10 2.6552 no . 2_667
H13 C47 3.1353 no . 2_667
H13 H12 3.1926 no . 2_656
H13 H19 3.3955 no . 2_666
H13 H20 3.2505 no . 2_666
H14 O3 2.6756 no . .
H14 C19 3.5482 no . 2_666
H14 C20 3.4270 no . 2_666
H14 H19 3.3036 no . 2_666
H14 H20 3.1476 no . 2_666
H17A O1 2.7455 no . 2_666
H17A O4 2.7549 no . 1_455
H17A C22 3.5761 no . 2_666
H17A C23 3.2561 no . 2_666
H17A C24 3.4528 no . 2_666
H17A H23 3.4306 no . 2_666
H17B O4 3.4278 no . 1_455
H17B C21 2.7966 no . 2_666
H17B C22 2.8950 no . 2_666
H17B C23 3.1005 no . 2_666
H17B C24 3.2470 no . 2_666
H17B C25 3.1715 no . 2_666
H17B C26 2.9057 no . 2_666
H17B H21 3.2501 no . 2_666
H17B H22 3.3905 no . 2_666
H19 Cl1 3.2450 no . 2_666
H19 O1 2.5286 no . 2_666
H19 O3 2.8509 no . 2_666
H19 C13 3.5803 no . 2_666
H19 C14 3.5379 no . 2_666
H19 C24 3.5495 no . 2_666
H19 H12 2.7265 no . 1_565
H19 H13 3.3955 no . 2_666
H19 H14 3.3036 no . 2_666
H19 H24 3.2964 no . 2_666
H20 O10 2.4662 no . 2_677
H20 C11 3.3722 no . 2_666
H20 C12 3.1488 no . 2_666
H20 C13 2.8360 no . 2_666
H20 C14 2.7765 no . 2_666
H20 C15 3.0624 no . 2_666
H20 C16 3.3454 no . 2_666
H20 C47 3.4392 no . 2_677
H20 H12 2.9429 no . 1_565
H20 H13 3.2505 no . 2_666
H20 H14 3.1476 no . 2_666
H21 O10 2.7039 no . 2_677
H21 C9 3.4606 no . 2_666
H21 C10 3.2057 no . 2_666
H21 C15 3.4674 no . 2_666
H21 C16 3.1692 no . 2_666
H21 C47 3.5344 no . 2_677
H21 H10 3.1667 no . 1_665
H21 H10 3.5751 no . 2_666
H21 H17B 3.2501 no . 2_666
H22 Cl1 3.0819 no . 2_766
H22 O1 2.8923 no . 2_766
H22 O2 2.6036 no . 2_766
H22 O4 3.2899 no . 2_766
H22 C10 3.4981 no . 1_665
H22 C11 3.5341 no . 1_665
H22 H5 3.5667 no . 1_655
H22 H10 2.6871 no . 1_665
H22 H11 2.7134 no . 1_665
H22 H17B 3.3905 no . 2_666
H23 Cl1 3.2929 no . .
H23 O1 3.0711 no . 2_766
H23 O3 3.1804 no . .
H23 O4 2.6067 no . .
H23 O4 3.3737 no . 2_766
H23 C6 3.5216 no . 1_655
H23 H5 3.2864 no . 1_655
H23 H6 2.7416 no . 1_655
H23 H17A 3.4306 no . 2_666
H24 Cl1 3.5221 no . .
H24 O3 2.4887 no . .
H24 C19 3.5852 no . 2_666
H24 H19 3.2964 no . 2_666
H27A Cl2 3.3556 no . 2_677
H27A O6 2.5492 no . 2_677
H27A O8 3.4016 no . 2_677
H27A O9 3.0474 no . 2_677
H27A C47 3.5695 no . 2_677
H27B O9 2.9710 no . 2_677
H27B C47 3.1447 no . 2_677
H29 O8 3.2607 no . 1_655
H29 O9 2.8841 no . 2_677
H29 H42 2.9686 no . 1_665
H30 Cl2 3.2242 no . 1_655
H30 O5 2.7202 no . 1_655
H30 O8 2.6555 no . 1_655
H30 C4 3.5865 no . 1_655
H30 C5 2.8240 no . 1_655
H30 C6 3.2698 no . 1_655
H30 H5 2.5023 no . 1_655
H30 H6 3.3048 no . 1_655
H30 H41 3.3433 no . 2_667
H31 O5 2.8619 no . 1_655
H31 C6 3.3316 no . 1_655
H31 C7 3.4097 no . 1_655
H31 C39 3.4287 no . 1_655
H31 C40 3.1233 no . 1_655
H31 H6 3.2204 no . 1_655
H31 H7A 3.2043 no . 1_655
H31 H7B 2.7528 no . 1_655
H31 H39 3.5210 no . 1_655
H31 H40 2.9432 no . 1_655
H32 O5 3.1902 no . 2_667
H32 O6 3.2520 no . 2_667
H32 C40 3.4200 no . 1_655
H32 C41 3.1496 no . 1_655
H32 C46 3.3577 no . 1_655
H32 H7A 3.5526 no . 1_655
H32 H7B 3.1911 no . 1_655
H32 H9 3.4686 no . 1_655
H32 H40 3.1956 no . 1_655
H32 H40 3.5298 no . 2_667
H32 H41 2.9099 no . 1_655
H33 Cl2 3.2542 no . 2_667
H33 O5 3.1166 no . 2_667
H33 O6 2.7502 no . 2_667
H33 O7 3.3602 no . 2_667
H33 C47 3.2586 no . 2_667
H33 H39 3.2619 no . 2_667
H33 H40 3.3622 no . 2_667
H34 H39 3.5498 no . 2_667
H34 H40 3.5105 no . 2_667
H37A O7 3.5160 no . .
H37A O7 3.4567 no . 2_677
H37A C43 3.3081 no . 2_667
H37A C44 3.4242 no . 2_667
H37A H43 3.4321 no . 2_667
H37B C41 3.0178 no . 2_667
H37B C42 3.0112 no . 2_667
H37B C43 3.0492 no . 2_667
H37B C44 3.1151 no . 2_667
H37B C45 3.1313 no . 2_667
H37B C46 3.0547 no . 2_667
H37B H41 3.5421 no . 2_667
H37B H42 3.5263 no . 2_667
H37B H43 3.5704 no . 2_667
H39 Cl2 3.2252 no . .
H39 O5 2.6720 no . .
H39 O7 2.6815 no . .
H39 C33 3.4519 no . 2_667
H39 H31 3.5210 no . 1_455
H39 H33 3.2619 no . 2_667
H39 H34 3.5498 no . 2_667
H39 H44 3.5599 no . 2_667
H40 O5 3.0005 no . .
H40 C31 3.4345 no . 1_455
H40 C31 3.2106 no . 2_667
H40 C32 3.5601 no . 1_455
H40 C32 3.0388 no . 2_667
H40 C33 2.9337 no . 2_667
H40 C34 3.0385 no . 2_667
H40 C35 3.2492 no . 2_667
H40 C36 3.3085 no . 2_667
H40 H31 2.9432 no . 1_455
H40 H32 3.1956 no . 1_455
H40 H32 3.5298 no . 2_667
H40 H33 3.3622 no . 2_667
H40 H34 3.5105 no . 2_667
H41 Cl2 3.2041 no . 2_567
H41 O5 2.5829 no . 2_567
H41 O6 3.2433 no . 2_567
H41 O8 3.2905 no . 2_567
H41 C29 3.3760 no . 2_667
H41 C30 3.0699 no . 2_667
H41 C35 3.5918 no . 2_667
H41 C36 3.1648 no . 2_667
H41 H30 3.3433 no . 2_667
H41 H32 2.9099 no . 1_455
H41 H37B 3.5421 no . 2_667
H42 O6 3.3195 no . 2_567
H42 O8 2.7148 no . 1_545
H42 O8 3.3019 no . 2_567
H42 O9 3.5596 no . 2_567
H42 H29 2.9686 no . 1_445
H42 H37B 3.5263 no . 2_667
H42 H42 3.4956 no . 2_557
H43 O8 2.6593 no . 1_545
H43 C4 3.2114 no . 1_545
H43 H4 2.4363 no . 1_545
H43 H5 3.2294 no . 1_545
H43 H37A 3.4321 no . 2_667
H43 H37B 3.5704 no . 2_667
H44 H4 3.2700 no . 1_545
H44 H39 3.5599 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 1011229'
