# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Mallayan Palaniandavar'
_publ_contact_author_email       PALANIM51@YAHOO.COM

_publ_section_title              
;
Interaction of rac-[Cu(diimine)3]2+ and
rac-[Zn(diimine)3]2+ Complexes with CT DNA: Effect of Fluxional Cu(II)
Geometry on DNA Binding, Ligand-Promoted Exciton Coupling and Prominent
DNA Cleavage
;
loop_
_publ_author_name
'Mallayan Andavar'
'Sethu Ramakrishnan'

# Attachment '2.cif'

data_mpsr1
_database_code_depnum_ccdc_archive 'CCDC 676064'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'tris diimine copper(II)'
;
_chemical_name_common            "'tris diimine copper(ii)'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Cl2 Cu N6 O9'
_chemical_formula_weight         905.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.579(3)
_cell_length_b                   18.022(4)
_cell_length_c                   18.052(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.14(3)
_cell_angle_gamma                90.00
_cell_volume                     4015.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.3

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Mach2'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0.5
_diffrn_reflns_number            26857
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.27
_reflns_number_total             9882
_reflns_number_gt                5084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 Mach2'
_computing_cell_refinement       CAD4
_computing_data_reduction        SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+0.7265P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9882
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73573(4) 0.02271(3) 0.78671(3) 0.0395(2) Uani 1 1 d . . .
Cl1 Cl 0.82518(16) 0.27899(10) 0.60111(12) 0.0908(6) Uani 1 1 d . . .
Cl2 Cl 0.72429(14) 0.74751(8) 0.02951(10) 0.0755(5) Uani 1 1 d . . .
O1 O 0.9085(6) 0.3207(4) 0.6412(4) 0.167(3) Uani 1 1 d . . .
O2 O 0.7395(7) 0.2841(4) 0.6368(7) 0.253(6) Uani 1 1 d . . .
O3 O 0.8491(5) 0.2030(3) 0.6015(3) 0.1187(18) Uani 1 1 d . . .
O4 O 0.7989(6) 0.3093(3) 0.5283(3) 0.157(3) Uani 1 1 d . . .
O5 O 0.7483(5) 0.8049(3) 0.0813(4) 0.132(2) Uani 1 1 d . . .
O6 O 0.6591(6) 0.7723(5) -0.0341(4) 0.174(3) Uani 1 1 d . . .
O7 O 0.6753(9) 0.6953(4) 0.0647(4) 0.209(4) Uani 1 1 d . . .
O8 O 0.8166(8) 0.7194(6) 0.0134(5) 0.249(5) Uani 1 1 d . . .
O9 O 0.9768(6) 0.1525(4) 0.5019(4) 0.171(3) Uani 1 1 d . . .
N1 N 0.6277(3) 0.0556(2) 0.6899(2) 0.0448(10) Uani 1 1 d . . .
N2 N 0.6314(3) -0.0755(2) 0.7601(2) 0.0489(10) Uani 1 1 d . . .
N3 N 0.8444(3) 0.1179(2) 0.8026(2) 0.0461(10) Uani 1 1 d . . .
N4 N 0.8490(3) -0.0040(2) 0.7196(2) 0.0482(10) Uani 1 1 d . . .
N5 N 0.8119(3) -0.0209(2) 0.8887(2) 0.0450(9) Uani 1 1 d . . .
N6 N 0.6363(3) 0.0654(2) 0.8573(2) 0.0451(10) Uani 1 1 d . . .
C1 C 0.6275(4) 0.1211(3) 0.6563(3) 0.0562(14) Uani 1 1 d . . .
H1 H 0.6826 0.1546 0.6745 0.067 Uiso 1 1 calc R . .
C2 C 0.5489(5) 0.1412(3) 0.5958(3) 0.0668(16) Uani 1 1 d . . .
H2 H 0.5501 0.1882 0.5747 0.080 Uiso 1 1 calc R . .
C3 C 0.4695(5) 0.0924(3) 0.5669(3) 0.0598(14) Uani 1 1 d . . .
H3 H 0.4167 0.1057 0.5255 0.072 Uiso 1 1 calc R . .
C4 C 0.3861(4) -0.0335(3) 0.5714(3) 0.0536(13) Uani 1 1 d . . .
C5 C 0.3877(4) -0.0995(3) 0.6072(3) 0.0638(15) Uani 1 1 d . . .
C6 C 0.4764(5) -0.1828(3) 0.7154(4) 0.0707(17) Uani 1 1 d . . .
H6 H 0.4248 -0.2197 0.7011 0.085 Uiso 1 1 calc R . .
C7 C 0.5569(5) -0.1934(3) 0.7764(4) 0.0714(17) Uani 1 1 d . . .
H7 H 0.5605 -0.2374 0.8037 0.086 Uiso 1 1 calc R . .
C8 C 0.6333(5) -0.1387(3) 0.7978(3) 0.0584(14) Uani 1 1 d . . .
H8 H 0.6877 -0.1463 0.8399 0.070 Uiso 1 1 calc R . .
C9 C 0.5512(4) -0.0640(3) 0.6994(3) 0.0458(12) Uani 1 1 d . . .
C10 C 0.5488(4) 0.0064(3) 0.6620(3) 0.0440(11) Uani 1 1 d . . .
C11 C 0.4669(4) 0.0214(3) 0.5994(3) 0.0483(12) Uani 1 1 d . . .
C12 C 0.4702(4) -0.1163(3) 0.6734(3) 0.0536(13) Uani 1 1 d . . .
C13 C 0.3011(5) -0.0150(4) 0.5028(3) 0.0747(18) Uani 1 1 d . . .
H13A H 0.2535 -0.0566 0.4901 0.112 Uiso 1 1 calc R . .
H13B H 0.3357 -0.0039 0.4612 0.112 Uiso 1 1 calc R . .
H13C H 0.2602 0.0273 0.5135 0.112 Uiso 1 1 calc R . .
C14 C 0.3055(6) -0.1604(5) 0.5811(4) 0.116(3) Uani 1 1 d . . .
H14A H 0.2726 -0.1755 0.6224 0.174 Uiso 1 1 calc R . .
H14B H 0.3413 -0.2021 0.5636 0.174 Uiso 1 1 calc R . .
H14C H 0.2507 -0.1421 0.5407 0.174 Uiso 1 1 calc R . .
C15 C 0.8452(4) 0.1752(3) 0.8486(3) 0.0618(15) Uani 1 1 d . . .
H15 H 0.7922 0.1780 0.8780 0.074 Uiso 1 1 calc R . .
C16 C 0.9215(5) 0.2308(3) 0.8547(4) 0.0732(17) Uani 1 1 d . . .
H16 H 0.9208 0.2696 0.8886 0.088 Uiso 1 1 calc R . .
C17 C 0.9979(5) 0.2285(3) 0.8107(4) 0.0665(16) Uani 1 1 d . . .
H17 H 1.0484 0.2666 0.8134 0.080 Uiso 1 1 calc R . .
C18 C 1.0818(4) 0.1615(3) 0.7148(3) 0.0568(14) Uani 1 1 d . . .
C19 C 1.0842(5) 0.0994(3) 0.6722(3) 0.0615(15) Uani 1 1 d . . .
C20 C 0.9975(5) -0.0234(3) 0.6266(3) 0.0672(16) Uani 1 1 d . . .
H20 H 1.0465 -0.0307 0.5947 0.081 Uiso 1 1 calc R . .
C21 C 0.9216(5) -0.0748(3) 0.6303(3) 0.0680(16) Uani 1 1 d . . .
H21 H 0.9187 -0.1179 0.6017 0.082 Uiso 1 1 calc R . .
C22 C 0.8475(5) -0.0636(3) 0.6769(3) 0.0600(14) Uani 1 1 d . . .
H22 H 0.7947 -0.0994 0.6782 0.072 Uiso 1 1 calc R . .
C23 C 0.9250(4) 0.0485(3) 0.7159(3) 0.0428(11) Uani 1 1 d . . .
C24 C 0.9228(4) 0.1133(3) 0.7612(2) 0.0406(11) Uani 1 1 d . . .
C25 C 1.0007(4) 0.1683(3) 0.7608(3) 0.0499(12) Uani 1 1 d . . .
C26 C 1.0037(4) 0.0417(3) 0.6708(3) 0.0515(13) Uani 1 1 d . . .
C27 C 1.1618(5) 0.2246(4) 0.7156(4) 0.092(2) Uani 1 1 d . . .
H27A H 1.2088 0.2270 0.7643 0.138 Uiso 1 1 calc R . .
H27B H 1.1232 0.2705 0.7056 0.138 Uiso 1 1 calc R . .
H27C H 1.2042 0.2160 0.6776 0.138 Uiso 1 1 calc R . .
C28 C 1.1722(6) 0.0861(5) 0.6264(4) 0.110(3) Uani 1 1 d . . .
H28A H 1.2309 0.1201 0.6423 0.164 Uiso 1 1 calc R . .
H28B H 1.1428 0.0937 0.5738 0.164 Uiso 1 1 calc R . .
H28C H 1.1983 0.0361 0.6341 0.164 Uiso 1 1 calc R . .
C29 C 0.8984(4) -0.0644(3) 0.9039(3) 0.0549(13) Uani 1 1 d . . .
H29 H 0.9318 -0.0784 0.8644 0.066 Uiso 1 1 calc R . .
C30 C 0.9410(5) -0.0899(3) 0.9751(4) 0.0644(15) Uani 1 1 d . . .
H30 H 1.0014 -0.1207 0.9828 0.077 Uiso 1 1 calc R . .
C31 C 0.8949(5) -0.0701(3) 1.0343(3) 0.0618(15) Uani 1 1 d . . .
H31 H 0.9244 -0.0868 1.0826 0.074 Uiso 1 1 calc R . .
C32 C 0.7461(5) -0.0004(3) 1.0819(3) 0.0575(14) Uani 1 1 d . . .
C33 C 0.6546(5) 0.0427(3) 1.0643(3) 0.0565(14) Uani 1 1 d . . .
C34 C 0.5244(5) 0.1118(3) 0.9656(3) 0.0624(15) Uani 1 1 d . . .
H34 H 0.4859 0.1283 1.0016 0.075 Uiso 1 1 calc R . .
C35 C 0.4914(5) 0.1325(3) 0.8924(4) 0.0715(17) Uani 1 1 d . . .
H35 H 0.4308 0.1626 0.8782 0.086 Uiso 1 1 calc R . .
C36 C 0.5493(4) 0.1081(3) 0.8391(3) 0.0578(14) Uani 1 1 d . . .
H36 H 0.5265 0.1221 0.7890 0.069 Uiso 1 1 calc R . .
C37 C 0.6696(4) 0.0441(2) 0.9305(3) 0.0432(11) Uani 1 1 d . . .
C38 C 0.7642(4) -0.0014(2) 0.9485(3) 0.0415(11) Uani 1 1 d . . .
C39 C 0.8018(4) -0.0239(3) 1.0226(3) 0.0509(12) Uani 1 1 d . . .
C40 C 0.6152(4) 0.0661(3) 0.9880(3) 0.0485(12) Uani 1 1 d . . .
C41 C 0.7936(6) -0.0226(4) 1.1607(3) 0.092(2) Uani 1 1 d . . .
H41A H 0.7397 -0.0182 1.1915 0.137 Uiso 1 1 calc R . .
H41B H 0.8538 0.0092 1.1802 0.137 Uiso 1 1 calc R . .
H41C H 0.8181 -0.0731 1.1612 0.137 Uiso 1 1 calc R . .
C42 C 0.5946(5) 0.0682(4) 1.1243(3) 0.0804(19) Uani 1 1 d . . .
H42A H 0.5949 0.0294 1.1607 0.121 Uiso 1 1 calc R . .
H42B H 0.5212 0.0802 1.1015 0.121 Uiso 1 1 calc R . .
H42C H 0.6295 0.1114 1.1490 0.121 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0386(3) 0.0396(3) 0.0406(4) 0.0000(3) 0.0082(2) 0.0015(3)
Cl1 0.0822(12) 0.0709(12) 0.1146(16) 0.0151(11) 0.0071(11) -0.0006(10)
Cl2 0.0793(11) 0.0518(9) 0.0879(12) -0.0107(8) -0.0031(9) 0.0065(8)
O1 0.177(7) 0.154(6) 0.151(6) 0.023(4) -0.013(5) -0.089(5)
O2 0.206(8) 0.100(5) 0.525(17) 0.019(7) 0.251(11) -0.004(5)
O3 0.120(4) 0.095(4) 0.133(5) 0.033(3) 0.004(4) 0.032(3)
O4 0.225(8) 0.108(5) 0.114(5) 0.030(4) -0.022(5) 0.036(5)
O5 0.115(4) 0.117(4) 0.164(6) -0.055(4) 0.028(4) -0.033(4)
O6 0.157(6) 0.218(7) 0.127(6) 0.075(5) -0.018(5) 0.042(6)
O7 0.357(13) 0.138(6) 0.118(5) -0.003(4) 0.014(6) -0.138(7)
O8 0.246(10) 0.293(11) 0.210(9) -0.032(8) 0.048(8) 0.191(9)
O9 0.182(7) 0.199(7) 0.134(6) 0.019(5) 0.036(5) 0.036(6)
N1 0.049(2) 0.043(2) 0.044(2) 0.0072(19) 0.0144(19) 0.0020(19)
N2 0.049(2) 0.052(3) 0.048(3) 0.008(2) 0.014(2) 0.007(2)
N3 0.042(2) 0.054(3) 0.045(2) -0.001(2) 0.0127(19) 0.0003(19)
N4 0.056(3) 0.041(2) 0.046(3) -0.0026(19) 0.005(2) 0.000(2)
N5 0.044(2) 0.042(2) 0.049(2) -0.0016(19) 0.0088(19) 0.0014(19)
N6 0.038(2) 0.044(2) 0.054(3) 0.0013(19) 0.0086(19) -0.0027(18)
C1 0.060(3) 0.053(3) 0.059(4) 0.000(3) 0.018(3) -0.002(3)
C2 0.086(4) 0.048(3) 0.068(4) 0.015(3) 0.020(4) 0.013(3)
C3 0.060(3) 0.065(4) 0.053(3) 0.005(3) 0.006(3) 0.023(3)
C4 0.042(3) 0.071(4) 0.047(3) -0.006(3) 0.005(2) 0.003(3)
C5 0.056(3) 0.074(4) 0.062(4) -0.018(3) 0.012(3) -0.010(3)
C6 0.073(4) 0.053(4) 0.085(5) -0.001(3) 0.012(4) -0.009(3)
C7 0.086(5) 0.055(4) 0.076(5) 0.013(3) 0.023(4) 0.001(3)
C8 0.063(4) 0.060(4) 0.051(3) 0.004(3) 0.009(3) 0.010(3)
C9 0.045(3) 0.052(3) 0.043(3) -0.001(2) 0.014(2) 0.003(2)
C10 0.048(3) 0.043(3) 0.044(3) -0.003(2) 0.016(2) 0.003(2)
C11 0.047(3) 0.060(3) 0.040(3) 0.000(2) 0.013(2) 0.018(3)
C12 0.054(3) 0.051(3) 0.054(3) -0.002(3) 0.008(3) 0.000(3)
C13 0.057(4) 0.107(5) 0.055(4) -0.013(3) -0.004(3) 0.017(3)
C14 0.103(6) 0.115(6) 0.110(6) 0.004(5) -0.030(5) -0.048(5)
C15 0.051(3) 0.073(4) 0.066(4) -0.015(3) 0.021(3) 0.002(3)
C16 0.065(4) 0.072(4) 0.085(5) -0.029(3) 0.018(3) 0.001(3)
C17 0.051(3) 0.059(4) 0.089(5) -0.011(3) 0.012(3) -0.010(3)
C18 0.051(3) 0.063(3) 0.059(4) 0.008(3) 0.016(3) -0.008(3)
C19 0.068(4) 0.069(4) 0.055(4) 0.007(3) 0.031(3) 0.000(3)
C20 0.077(4) 0.075(4) 0.053(4) 0.001(3) 0.021(3) 0.022(4)
C21 0.090(5) 0.053(3) 0.055(4) -0.010(3) 0.000(3) 0.013(3)
C22 0.066(4) 0.056(3) 0.055(4) 0.005(3) 0.004(3) 0.001(3)
C23 0.039(3) 0.053(3) 0.036(3) 0.001(2) 0.005(2) 0.003(2)
C24 0.037(2) 0.047(3) 0.036(3) 0.000(2) 0.003(2) 0.001(2)
C25 0.047(3) 0.050(3) 0.052(3) 0.001(2) 0.010(2) -0.006(2)
C26 0.055(3) 0.060(3) 0.038(3) 0.000(2) 0.007(2) 0.007(3)
C27 0.077(5) 0.096(5) 0.111(6) -0.004(4) 0.041(4) -0.031(4)
C28 0.110(6) 0.120(6) 0.123(7) -0.012(5) 0.083(5) -0.002(5)
C29 0.053(3) 0.050(3) 0.063(4) -0.001(3) 0.013(3) 0.000(3)
C30 0.058(3) 0.053(3) 0.082(5) -0.001(3) 0.011(3) 0.008(3)
C31 0.061(4) 0.060(3) 0.059(4) 0.009(3) -0.002(3) 0.002(3)
C32 0.071(4) 0.056(3) 0.047(3) 0.003(3) 0.014(3) -0.011(3)
C33 0.063(4) 0.052(3) 0.059(4) -0.011(3) 0.023(3) -0.013(3)
C34 0.064(4) 0.061(4) 0.071(4) -0.012(3) 0.035(3) 0.001(3)
C35 0.058(4) 0.071(4) 0.090(5) 0.005(4) 0.027(4) 0.026(3)
C36 0.059(3) 0.054(3) 0.060(4) 0.009(3) 0.009(3) 0.006(3)
C37 0.042(3) 0.039(3) 0.050(3) -0.002(2) 0.012(2) -0.005(2)
C38 0.038(3) 0.037(2) 0.048(3) -0.003(2) 0.005(2) -0.006(2)
C39 0.054(3) 0.042(3) 0.055(3) 0.007(2) 0.007(3) -0.005(2)
C40 0.051(3) 0.041(3) 0.057(3) -0.007(2) 0.018(3) -0.002(2)
C41 0.114(6) 0.113(6) 0.048(4) 0.013(4) 0.014(4) 0.022(5)
C42 0.099(5) 0.089(5) 0.065(4) -0.013(3) 0.045(4) -0.009(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.061(4) . ?
Cu1 N1 2.081(4) . ?
Cu1 N6 2.097(4) . ?
Cu1 N4 2.097(4) . ?
Cu1 N3 2.178(4) . ?
Cu1 N2 2.201(4) . ?
Cl1 O2 1.362(7) . ?
Cl1 O1 1.377(6) . ?
Cl1 O3 1.402(5) . ?
Cl1 O4 1.402(6) . ?
Cl2 O8 1.349(7) . ?
Cl2 O7 1.350(7) . ?
Cl2 O6 1.351(6) . ?
Cl2 O5 1.388(5) . ?
N1 C1 1.327(6) . ?
N1 C10 1.353(6) . ?
N2 C8 1.323(6) . ?
N2 C9 1.354(6) . ?
N3 C15 1.325(6) . ?
N3 C24 1.350(5) . ?
N4 C22 1.321(6) . ?
N4 C23 1.355(6) . ?
N5 C29 1.326(6) . ?
N5 C38 1.378(6) . ?
N6 C36 1.325(6) . ?
N6 C37 1.361(6) . ?
C1 C2 1.373(8) . ?
C2 C3 1.358(8) . ?
C3 C11 1.409(7) . ?
C4 C5 1.351(8) . ?
C4 C11 1.439(7) . ?
C4 C13 1.508(7) . ?
C5 C12 1.456(8) . ?
C5 C14 1.519(8) . ?
C6 C7 1.358(8) . ?
C6 C12 1.413(8) . ?
C7 C8 1.380(8) . ?
C9 C12 1.400(7) . ?
C9 C10 1.436(7) . ?
C10 C11 1.401(7) . ?
C15 C16 1.377(8) . ?
C16 C17 1.361(8) . ?
C17 C25 1.414(7) . ?
C18 C19 1.362(8) . ?
C18 C25 1.439(7) . ?
C18 C27 1.516(8) . ?
C19 C26 1.449(7) . ?
C19 C28 1.524(7) . ?
C20 C21 1.341(8) . ?
C20 C26 1.412(8) . ?
C21 C22 1.385(8) . ?
C23 C26 1.403(7) . ?
C23 C24 1.429(6) . ?
C24 C25 1.395(6) . ?
C29 C30 1.373(7) . ?
C30 C31 1.358(7) . ?
C31 C39 1.419(7) . ?
C32 C33 1.374(8) . ?
C32 C39 1.451(7) . ?
C32 C41 1.486(8) . ?
C33 C40 1.434(7) . ?
C33 C42 1.506(7) . ?
C34 C35 1.359(8) . ?
C34 C40 1.403(7) . ?
C35 C36 1.386(7) . ?
C37 C40 1.407(6) . ?
C37 C38 1.429(7) . ?
C38 C39 1.391(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N1 166.95(15) . . ?
N5 Cu1 N6 79.96(16) . . ?
N1 Cu1 N6 92.10(15) . . ?
N5 Cu1 N4 100.28(15) . . ?
N1 Cu1 N4 89.22(15) . . ?
N6 Cu1 N4 170.80(15) . . ?
N5 Cu1 N3 90.68(15) . . ?
N1 Cu1 N3 100.23(15) . . ?
N6 Cu1 N3 93.70(14) . . ?
N4 Cu1 N3 77.11(15) . . ?
N5 Cu1 N2 92.43(15) . . ?
N1 Cu1 N2 77.33(16) . . ?
N6 Cu1 N2 91.53(14) . . ?
N4 Cu1 N2 97.64(15) . . ?
N3 Cu1 N2 174.32(14) . . ?
O2 Cl1 O1 107.9(6) . . ?
O2 Cl1 O3 104.6(4) . . ?
O1 Cl1 O3 113.0(4) . . ?
O2 Cl1 O4 110.6(6) . . ?
O1 Cl1 O4 107.3(4) . . ?
O3 Cl1 O4 113.4(4) . . ?
O8 Cl2 O7 109.3(7) . . ?
O8 Cl2 O6 110.3(5) . . ?
O7 Cl2 O6 111.9(5) . . ?
O8 Cl2 O5 109.9(6) . . ?
O7 Cl2 O5 105.2(4) . . ?
O6 Cl2 O5 110.1(5) . . ?
C1 N1 C10 118.4(5) . . ?
C1 N1 Cu1 125.5(4) . . ?
C10 N1 Cu1 116.1(3) . . ?
C8 N2 C9 118.9(5) . . ?
C8 N2 Cu1 129.0(4) . . ?
C9 N2 Cu1 111.9(3) . . ?
C15 N3 C24 118.6(4) . . ?
C15 N3 Cu1 128.7(3) . . ?
C24 N3 Cu1 112.7(3) . . ?
C22 N4 C23 118.0(4) . . ?
C22 N4 Cu1 126.1(4) . . ?
C23 N4 Cu1 115.7(3) . . ?
C29 N5 C38 117.0(4) . . ?
C29 N5 Cu1 129.2(4) . . ?
C38 N5 Cu1 113.8(3) . . ?
C36 N6 C37 119.3(4) . . ?
C36 N6 Cu1 128.5(4) . . ?
C37 N6 Cu1 112.2(3) . . ?
N1 C1 C2 122.4(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C11 120.1(5) . . ?
C5 C4 C11 119.6(5) . . ?
C5 C4 C13 122.0(5) . . ?
C11 C4 C13 118.4(5) . . ?
C4 C5 C12 121.2(5) . . ?
C4 C5 C14 122.8(6) . . ?
C12 C5 C14 116.0(6) . . ?
C7 C6 C12 120.6(6) . . ?
C6 C7 C8 119.7(6) . . ?
N2 C8 C7 122.0(5) . . ?
N2 C9 C12 123.3(5) . . ?
N2 C9 C10 117.4(5) . . ?
C12 C9 C10 119.3(5) . . ?
N1 C10 C11 123.1(4) . . ?
N1 C10 C9 117.1(5) . . ?
C11 C10 C9 119.7(5) . . ?
C10 C11 C3 116.0(5) . . ?
C10 C11 C4 120.6(5) . . ?
C3 C11 C4 123.4(5) . . ?
C9 C12 C6 115.5(5) . . ?
C9 C12 C5 119.5(5) . . ?
C6 C12 C5 125.0(5) . . ?
N3 C15 C16 122.5(5) . . ?
C17 C16 C15 119.5(5) . . ?
C16 C17 C25 120.1(5) . . ?
C19 C18 C25 119.4(5) . . ?
C19 C18 C27 122.3(5) . . ?
C25 C18 C27 118.3(5) . . ?
C18 C19 C26 120.6(5) . . ?
C18 C19 C28 122.3(5) . . ?
C26 C19 C28 117.1(5) . . ?
C21 C20 C26 120.5(5) . . ?
C20 C21 C22 119.9(5) . . ?
N4 C22 C21 122.5(5) . . ?
N4 C23 C26 123.4(4) . . ?
N4 C23 C24 116.8(4) . . ?
C26 C23 C24 119.8(4) . . ?
N3 C24 C25 123.2(4) . . ?
N3 C24 C23 117.6(4) . . ?
C25 C24 C23 119.2(4) . . ?
C24 C25 C17 116.0(5) . . ?
C24 C25 C18 121.3(5) . . ?
C17 C25 C18 122.7(5) . . ?
C23 C26 C20 115.7(5) . . ?
C23 C26 C19 119.7(5) . . ?
C20 C26 C19 124.6(5) . . ?
N5 C29 C30 123.2(5) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C39 120.2(5) . . ?
C33 C32 C39 119.8(5) . . ?
C33 C32 C41 122.5(5) . . ?
C39 C32 C41 117.7(5) . . ?
C32 C33 C40 120.5(5) . . ?
C32 C33 C42 121.3(6) . . ?
C40 C33 C42 118.2(5) . . ?
C35 C34 C40 121.3(5) . . ?
C34 C35 C36 119.0(5) . . ?
N6 C36 C35 122.1(5) . . ?
N6 C37 C40 122.3(4) . . ?
N6 C37 C38 118.0(4) . . ?
C40 C37 C38 119.7(5) . . ?
N5 C38 C39 124.0(4) . . ?
N5 C38 C37 116.0(4) . . ?
C39 C38 C37 120.0(4) . . ?
C38 C39 C31 115.6(5) . . ?
C38 C39 C32 120.1(5) . . ?
C31 C39 C32 124.3(5) . . ?
C34 C40 C37 116.0(5) . . ?
C34 C40 C33 124.1(5) . . ?
C37 C40 C33 119.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.081

# Attachment '5.cif'

data_13mardm
_database_code_depnum_ccdc_archive 'CCDC 676065'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
'tris diimine zinc(II)'
;
_chemical_name_common            "'tris diimine zinc(ii)'"
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H36 N6 Zn, 2(Cl O4), O'
_chemical_formula_structural     ?
_chemical_formula_sum            'C42 H36 Cl2 N6 O9 ZN'
_chemical_formula_iupac          ?
_chemical_formula_weight         905.06
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.4188(12)
_cell_length_b                   17.9607(18)
_cell_length_c                   17.7427(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.771(2)
_cell_angle_gamma                90
_cell_volume                     3900.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.3
_cell_special_details            
;
;

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.834
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA, DIFABS, DELABS
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Mach2'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0.5

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            25780
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9598
# number of observed reflections (> n sig(I))
_reflns_number_gt                7106
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CAD4 Mach2'
_computing_cell_refinement       CAD4
_computing_data_reduction        SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses of fit S
are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The
observed criterion of F^2^ > 2sigma(F^2^) is used only
for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice
as large as those based on F, and R-factors based on
ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+16.7686P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_number_reflns         9598
_refine_ls_number_parameters     573
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.146

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn Uani 0.23860(4) 0.47035(2) 0.79056(2) 1.000 0.0140(1) . .
N1 N Uani 0.1357(2) 0.56782(17) 0.76284(18) 1.000 0.0139(9) . .
N2 N Uani 0.1203(3) 0.43414(17) 0.69424(17) 1.000 0.0146(9) . .
N3 N Uani 0.1427(2) 0.42937(18) 0.87111(18) 1.000 0.0165(9) . .
N4 N Uani 0.3197(3) 0.51843(17) 0.89498(19) 1.000 0.0164(9) . .
N5 N Uani 0.3434(2) 0.37535(17) 0.79980(18) 1.000 0.0138(9) . .
N6 N Uani 0.3520(2) 0.49854(17) 0.71637(17) 1.000 0.0132(9) . .
C1 C Uani 0.1416(3) 0.6321(2) 0.7999(2) 1.000 0.0180(11) . .
C2 C Uani 0.0691(3) 0.6914(2) 0.7772(2) 1.000 0.0202(11) . .
C3 C Uani -0.0086(3) 0.6828(2) 0.7133(2) 1.000 0.0234(12) . .
C4 C Uani -0.0176(3) 0.6156(2) 0.6719(2) 1.000 0.0180(11) . .
C5 C Uani -0.0987(3) 0.6028(2) 0.6046(2) 1.000 0.0191(12) . .
C6 C Uani -0.1082(3) 0.5345(2) 0.5701(2) 1.000 0.0189(11) . .
C7 C Uani -0.0351(3) 0.4749(2) 0.6002(2) 1.000 0.0155(10) . .
C8 C Uani -0.0403(3) 0.4022(2) 0.5685(2) 1.000 0.0189(11) . .
C9 C Uani 0.0342(3) 0.3494(2) 0.5987(2) 1.000 0.0206(12) . .
C10 C Uani 0.1148(3) 0.3674(2) 0.6618(2) 1.000 0.0193(11) . .
C11 C Uani 0.0479(3) 0.4872(2) 0.6640(2) 1.000 0.0159(11) . .
C12 C Uani 0.0563(3) 0.5590(2) 0.7011(2) 1.000 0.0135(10) . .
C13 C Uani -0.1700(4) 0.6676(3) 0.5737(3) 1.000 0.0323(16) . .
C14 C Uani -0.1940(3) 0.5203(3) 0.5007(2) 1.000 0.0240(14) . .
C15 C Uani 0.0553(3) 0.3857(2) 0.8574(2) 1.000 0.0200(12) . .
C16 C Uani -0.0036(3) 0.3650(2) 0.9147(2) 1.000 0.0224(12) . .
C17 C Uani 0.0288(3) 0.3917(2) 0.9873(3) 1.000 0.0219(12) . .
C18 C Uani 0.1209(3) 0.4380(2) 1.0047(2) 1.000 0.0175(11) . .
C19 C Uani 0.1611(3) 0.4670(2) 1.0799(2) 1.000 0.0166(11) . .
C20 C Uani 0.2551(3) 0.5076(2) 1.0932(2) 1.000 0.0192(11) . .
C21 C Uani 0.3110(3) 0.5279(2) 1.0307(2) 1.000 0.0175(11) . .
C22 C Uani 0.4027(3) 0.5753(2) 1.0386(2) 1.000 0.0195(11) . .
C23 C Uani 0.4507(3) 0.5926(2) 0.9768(2) 1.000 0.0204(12) . .
C24 C Uani 0.4070(3) 0.5624(2) 0.9058(2) 1.000 0.0168(11) . .
C25 C Uani 0.2720(3) 0.5016(2) 0.9568(2) 1.000 0.0147(10) . .
C26 C Uani 0.1759(3) 0.4550(2) 0.9432(2) 1.000 0.0164(11) . .
C27 C Uani 0.0975(4) 0.4496(3) 1.1433(2) 1.000 0.0284(14) . .
C28 C Uani 0.3051(4) 0.5323(3) 1.1723(2) 1.000 0.0286(16) . .
C29 C Uani 0.3411(3) 0.3162(2) 0.8451(2) 1.000 0.0193(11) . .
C30 C Uani 0.4149(3) 0.2581(2) 0.8473(2) 1.000 0.0215(12) . .
C31 C Uani 0.4925(3) 0.2605(2) 0.8007(2) 1.000 0.0219(12) . .
C32 C Uani 0.4979(3) 0.3212(2) 0.7526(2) 1.000 0.0154(10) . .
C33 C Uani 0.5796(3) 0.3283(2) 0.7030(2) 1.000 0.0170(11) . .
C34 C Uani 0.5847(3) 0.3916(2) 0.6610(2) 1.000 0.0170(11) . .
C35 C Uani 0.5058(3) 0.4508(2) 0.6632(2) 1.000 0.0160(11) . .
C36 C Uani 0.5036(3) 0.5162(2) 0.6199(2) 1.000 0.0185(11) . .
C37 C Uani 0.4267(3) 0.5706(2) 0.6246(2) 1.000 0.0200(11) . .
C38 C Uani 0.3526(3) 0.5597(2) 0.6744(2) 1.000 0.0181(11) . .
C39 C Uani 0.4258(3) 0.4441(2) 0.7101(2) 1.000 0.0155(11) . .
C40 C Uani 0.4215(3) 0.3785(2) 0.7554(2) 1.000 0.0128(10) . .
C41 C Uani 0.6546(4) 0.2627(2) 0.7003(3) 1.000 0.0259(12) . .
C42 C Uani 0.6727(4) 0.4053(3) 0.6144(3) 1.000 0.0262(12) . .
Cl1 Cl Uani -0.30905(9) 0.78421(6) 0.40149(6) 1.000 0.0246(3) . .
O1 O Uani -0.2995(3) 0.80901(18) 0.47878(18) 1.000 0.0323(10) . .
O2 O Uani -0.3339(3) 0.70608(18) 0.39676(19) 1.000 0.0332(10) . .
O3 O Uani -0.2072(3) 0.7947(2) 0.3757(2) 1.000 0.0496(14) . .
O4 O Uani -0.3943(3) 0.8255(2) 0.35510(19) 1.000 0.0465(11) . .
Cl2 Cl Uani 0.24959(8) 0.75368(6) 1.03705(6) 1.000 0.0223(3) . .
O5 O Uani 0.2567(3) 0.69848(18) 1.09622(19) 1.000 0.0318(10) . .
O6 O Uani 0.3556(3) 0.7649(2) 1.0173(2) 1.000 0.0393(11) . .
O7 O Uani 0.1747(3) 0.7298(2) 0.97108(19) 1.000 0.0372(11) . .
O8 O Uani 0.2122(3) 0.82225(18) 1.06500(19) 1.000 0.0364(11) . .
O9 O Uani -0.4498(3) 0.6467(2) 0.5021(2) 1.000 0.0532(16) . .
H1 H Uiso 0.197(3) 0.6386(4) 0.844(2) 1.000 0.024(3) calc R
H2 H Uiso 0.0741(4) 0.738(2) 0.8066(14) 1.000 0.024(3) calc R
H3 H Uiso -0.058(2) 0.723(2) 0.6963(9) 1.000 0.024(3) calc R
H8 H Uiso -0.098(3) 0.3897(6) 0.525(2) 1.000 0.024(3) calc R
H9 H Uiso 0.0316(3) 0.304(2) 0.5785(11) 1.000 0.024(3) calc R
H10 H Uiso 0.170(3) 0.3285(18) 0.6829(10) 1.000 0.024(3) calc R
H13A H Uiso -0.209(2) 0.6553(8) 0.5261(17) 1.000 0.048(4) calc R
H13B H Uiso -0.1264(13) 0.7088(14) 0.5690(18) 1.000 0.048(4) calc R
H13C H Uiso -0.218(2) 0.6787(13) 0.6070(14) 1.000 0.048(4) calc R
H14A H Uiso -0.262(2) 0.5402(17) 0.5089(8) 1.000 0.048(4) calc R
H14B H Uiso -0.2012(19) 0.4684(15) 0.4921(12) 1.000 0.048(4) calc R
H14C H Uiso -0.1730(15) 0.5434(17) 0.4574(13) 1.000 0.048(4) calc R
H15 H Uiso 0.0314(12) 0.3675(9) 0.806(2) 1.000 0.024(3) calc R
H16 H Uiso -0.061(3) 0.3349(16) 0.9041(6) 1.000 0.024(3) calc R
H17 H Uiso -0.010(2) 0.3791(7) 1.0253(19) 1.000 0.024(3) calc R
H22 H Uiso 0.4301(14) 0.5945(10) 1.085(2) 1.000 0.024(3) calc R
H23 H Uiso 0.512(3) 0.6243(16) 0.9823(3) 1.000 0.024(3) calc R
H24 H Uiso 0.4429(17) 0.5744(6) 0.861(2) 1.000 0.024(3) calc R
H27A H Uiso 0.114(2) 0.3996(16) 1.1616(14) 1.000 0.048(4) calc R
H27B H Uiso 0.020(2) 0.4537(18) 1.1240(8) 1.000 0.048(4) calc R
H27C H Uiso 0.118(2) 0.4844(15) 1.1848(15) 1.000 0.048(4) calc R
H28A H Uiso 0.282(2) 0.5798(16) 1.1806(8) 1.000 0.048(4) calc R
H28B H Uiso 0.380(2) 0.5315(18) 1.1771(7) 1.000 0.048(4) calc R
H28C H Uiso 0.284(2) 0.5005(15) 1.2076(11) 1.000 0.048(4) calc R
H29 H Uiso 0.284(3) 0.3138(3) 0.8786(15) 1.000 0.024(3) calc R
H30 H Uiso 0.4120(4) 0.219(2) 0.8789(17) 1.000 0.024(3) calc R
H31 H Uiso 0.541(3) 0.222(2) 0.8012(2) 1.000 0.024(3) calc R
H36 H Uiso 0.555(3) 0.5230(4) 0.5874(16) 1.000 0.024(3) calc R
H37 H Uiso 0.4243(4) 0.616(2) 0.5939(15) 1.000 0.024(3) calc R
H38 H Uiso 0.302(3) 0.5962(19) 0.6782(3) 1.000 0.024(3) calc R
H41A H Uiso 0.696(2) 0.2695(9) 0.6592(17) 1.000 0.048(4) calc R
H41B H Uiso 0.6117(13) 0.2176(13) 0.6917(19) 1.000 0.048(4) calc R
H41C H Uiso 0.704(2) 0.2589(11) 0.7484(16) 1.000 0.048(4) calc R
H42A H Uiso 0.721(2) 0.3634(15) 0.6185(16) 1.000 0.048(4) calc R
H42B H Uiso 0.713(2) 0.4488(17) 0.6330(14) 1.000 0.048(4) calc R
H42C H Uiso 0.6404(10) 0.4126(19) 0.5621(16) 1.000 0.048(4) calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0127(2) 0.0146(2) 0.0150(2) -0.0001(2) 0.0028(2) 0.0009(2)
N1 0.0141(15) 0.0121(15) 0.0163(15) -0.0002(12) 0.0050(12) 0.0020(12)
N2 0.0152(16) 0.0138(16) 0.0145(15) -0.0004(12) 0.0015(12) 0.0010(12)
N3 0.0109(15) 0.0207(17) 0.0179(16) -0.0022(13) 0.0025(12) 0.0001(13)
N4 0.0144(16) 0.0129(16) 0.0222(17) -0.0004(13) 0.0040(13) 0.0013(12)
N5 0.0112(15) 0.0122(15) 0.0180(16) 0.0025(12) 0.0022(12) -0.0020(12)
N6 0.0153(16) 0.0100(14) 0.0133(15) 0.0019(12) 0.0000(12) 0.0007(12)
C1 0.0152(19) 0.0152(19) 0.024(2) -0.0009(16) 0.0047(16) -0.0043(15)
C2 0.020(2) 0.0099(18) 0.031(2) -0.0050(16) 0.0050(17) 0.0042(15)
C3 0.019(2) 0.019(2) 0.032(2) 0.0010(17) 0.0042(17) 0.0041(16)
C4 0.0152(19) 0.0161(19) 0.023(2) 0.0007(16) 0.0045(15) -0.0024(15)
C5 0.017(2) 0.021(2) 0.020(2) 0.0050(16) 0.0049(16) 0.0014(16)
C6 0.0138(18) 0.026(2) 0.0178(19) 0.0068(17) 0.0051(15) -0.0032(16)
C7 0.0117(17) 0.023(2) 0.0116(17) -0.0016(15) 0.0014(13) -0.0028(15)
C8 0.020(2) 0.022(2) 0.0159(19) -0.0026(16) 0.0065(16) -0.0036(16)
C9 0.019(2) 0.021(2) 0.022(2) -0.0066(17) 0.0041(16) -0.0064(16)
C10 0.021(2) 0.022(2) 0.0157(19) -0.0026(16) 0.0054(16) -0.0017(16)
C11 0.0148(18) 0.0144(19) 0.0204(19) 0.0008(15) 0.0082(15) -0.0010(14)
C12 0.0102(17) 0.0150(18) 0.0162(18) 0.0037(14) 0.0045(14) 0.0004(14)
C13 0.025(2) 0.029(3) 0.038(3) -0.002(2) -0.009(2) 0.0048(19)
C14 0.021(2) 0.035(3) 0.0151(19) 0.0036(18) 0.0009(16) 0.0008(18)
C15 0.021(2) 0.020(2) 0.020(2) -0.0037(16) 0.0062(16) -0.0026(16)
C16 0.018(2) 0.017(2) 0.033(2) -0.0026(17) 0.0070(17) -0.0051(16)
C17 0.017(2) 0.022(2) 0.028(2) 0.0011(17) 0.0074(17) -0.0025(16)
C18 0.018(2) 0.0169(19) 0.0183(19) 0.0035(15) 0.0050(15) 0.0054(15)
C19 0.022(2) 0.0078(17) 0.0218(19) 0.0007(15) 0.0087(15) 0.0054(15)
C20 0.024(2) 0.0166(19) 0.0178(19) -0.0001(15) 0.0059(16) 0.0062(16)
C21 0.0166(19) 0.0163(19) 0.0186(19) 0.0013(15) 0.0004(15) 0.0025(15)
C22 0.023(2) 0.0166(19) 0.0174(19) -0.0041(16) -0.0009(16) -0.0008(16)
C23 0.019(2) 0.019(2) 0.022(2) 0.0002(16) 0.0002(16) 0.0014(16)
C24 0.0116(18) 0.0135(18) 0.026(2) 0.0034(16) 0.0050(15) -0.0024(14)
C25 0.0150(18) 0.0147(18) 0.0142(17) 0.0037(14) 0.0019(14) 0.0029(14)
C26 0.0163(19) 0.0177(19) 0.0162(18) 0.0013(15) 0.0055(15) 0.0041(14)
C27 0.030(2) 0.036(3) 0.022(2) 0.0016(19) 0.0126(18) 0.0008(19)
C28 0.035(3) 0.033(3) 0.019(2) -0.0041(19) 0.0077(18) -0.007(2)
C29 0.019(2) 0.022(2) 0.0172(19) 0.0032(16) 0.0036(16) 0.0006(16)
C30 0.021(2) 0.018(2) 0.026(2) 0.0114(17) 0.0054(17) 0.0049(16)
C31 0.020(2) 0.019(2) 0.027(2) 0.0051(17) 0.0045(17) 0.0048(16)
C32 0.0146(18) 0.0173(19) 0.0138(17) -0.0017(14) 0.0008(14) 0.0027(14)
C33 0.0135(18) 0.019(2) 0.0195(19) -0.0022(15) 0.0053(15) 0.0040(15)
C34 0.0184(19) 0.0150(19) 0.0189(19) -0.0035(15) 0.0066(15) -0.0034(15)
C35 0.0136(18) 0.020(2) 0.0145(18) -0.0017(15) 0.0027(14) -0.0027(14)
C36 0.022(2) 0.018(2) 0.0163(18) 0.0029(15) 0.0058(15) -0.0042(15)
C37 0.026(2) 0.019(2) 0.0147(18) 0.0023(16) 0.0030(16) -0.0077(16)
C38 0.0137(18) 0.019(2) 0.021(2) -0.0054(16) 0.0010(15) -0.0004(15)
C39 0.0167(19) 0.0191(19) 0.0116(17) -0.0017(15) 0.0053(14) -0.0027(15)
C40 0.0136(18) 0.0116(17) 0.0131(17) 0.0013(14) 0.0017(14) 0.0015(14)
C41 0.027(2) 0.023(2) 0.030(2) 0.0036(18) 0.0116(19) 0.0079(18)
C42 0.026(2) 0.027(2) 0.029(2) 0.0014(19) 0.0148(18) 0.0031(18)
Cl1 0.0237(5) 0.0231(5) 0.0263(5) -0.0036(4) 0.0023(4) 0.0031(4)
O1 0.0396(19) 0.0274(18) 0.0282(17) -0.0056(14) 0.0009(14) 0.0029(14)
O2 0.0327(18) 0.0263(17) 0.0381(19) -0.0071(14) -0.0007(15) -0.0058(14)
O3 0.047(2) 0.029(2) 0.082(3) -0.0135(19) 0.037(2) -0.0062(17)
O4 0.056(2) 0.046(2) 0.0299(19) -0.0046(16) -0.0144(17) 0.0254(19)
Cl2 0.0202(5) 0.0181(5) 0.0268(5) 0.0027(4) -0.0013(4) -0.0012(4)
O5 0.0283(17) 0.0254(17) 0.0419(19) 0.0129(15) 0.0068(15) -0.0010(13)
O6 0.0290(18) 0.039(2) 0.051(2) 0.0133(17) 0.0098(16) -0.0098(15)
O7 0.0331(19) 0.042(2) 0.0323(18) -0.0105(16) -0.0063(15) -0.0045(15)
O8 0.044(2) 0.0221(17) 0.0381(19) -0.0052(14) -0.0074(16) 0.0083(15)
O9 0.057(3) 0.055(3) 0.048(2) -0.001(2) 0.010(2) -0.005(2)

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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N1 2.174(3) . . yes
Zn N2 2.156(3) . . yes
Zn N3 2.140(3) . . yes
Zn N4 2.135(3) . . yes
Zn N5 2.135(3) . . yes
Zn N6 2.145(3) . . yes
Cl1 O4 1.433(4) . . yes
Cl1 O3 1.429(4) . . yes
Cl1 O1 1.428(3) . . yes
Cl1 O2 1.436(3) . . yes
Cl2 O6 1.433(4) . . yes
Cl2 O7 1.432(4) . . yes
Cl2 O8 1.434(3) . . yes
Cl2 O5 1.436(3) . . yes
N1 C12 1.353(5) . . yes
N1 C1 1.325(5) . . yes
N2 C11 1.357(5) . . yes
N2 C10 1.327(5) . . yes
N3 C26 1.356(5) . . yes
N3 C15 1.328(5) . . yes
N4 C25 1.366(5) . . yes
N4 C24 1.329(5) . . yes
N5 C29 1.335(5) . . yes
N5 C40 1.351(5) . . yes
N6 C38 1.328(5) . . yes
N6 C39 1.358(5) . . yes
C1 C2 1.409(5) . . no
C2 C3 1.367(5) . . no
C3 C4 1.408(5) . . no
C4 C5 1.444(5) . . no
C4 C12 1.408(5) . . no
C5 C6 1.367(5) . . no
C5 C13 1.508(6) . . no
C6 C14 1.507(5) . . no
C6 C7 1.446(5) . . no
C7 C11 1.413(5) . . no
C7 C8 1.419(5) . . no
C8 C9 1.369(5) . . no
C9 C10 1.407(5) . . no
C11 C12 1.444(5) . . no
C15 C16 1.400(5) . . no
C16 C17 1.369(6) . . no
C17 C18 1.405(5) . . no
C18 C19 1.440(5) . . no
C18 C26 1.415(5) . . no
C19 C27 1.513(6) . . no
C19 C20 1.363(5) . . no
C20 C21 1.451(5) . . no
C20 C28 1.502(5) . . no
C21 C25 1.401(5) . . no
C21 C22 1.410(5) . . no
C22 C23 1.370(5) . . no
C23 C24 1.394(5) . . no
C25 C26 1.444(5) . . no
C29 C30 1.385(5) . . no
C30 C31 1.373(5) . . no
C31 C32 1.393(5) . . no
C32 C33 1.457(5) . . no
C32 C40 1.406(5) . . no
C33 C34 1.367(5) . . no
C33 C41 1.508(6) . . no
C34 C35 1.451(5) . . no
C34 C42 1.498(6) . . no
C35 C36 1.401(5) . . no
C35 C39 1.405(5) . . no
C36 C37 1.379(5) . . no
C37 C38 1.394(5) . . no
C39 C40 1.432(5) . . no
C1 H1 0.9600 . . no
C2 H2 0.9800 . . no
C3 H3 0.9600 . . no
C8 H8 0.9900 . . no
C9 H9 0.8900 . . no
C10 H10 1.0100 . . no
C13 H13B 0.9300 . . no
C13 H13A 0.9300 . . no
C13 H13C 0.9300 . . no
C14 H14C 0.9500 . . no
C14 H14A 0.9500 . . no
C14 H14B 0.9500 . . no
C15 H15 0.9700 . . no
C16 H16 0.8900 . . no
C17 H17 0.9200 . . no
C22 H22 0.9000 . . no
C23 H23 0.9400 . . no
C24 H24 1.0000 . . no
C27 H27B 0.9700 . . no
C27 H27C 0.9700 . . no
C27 H27A 0.9700 . . no
C28 H28A 0.9200 . . no
C28 H28B 0.9200 . . no
C28 H28C 0.9200 . . no
C29 H29 1.0000 . . no
C30 H30 0.9000 . . no
C31 H31 0.9200 . . no
C36 H36 0.9400 . . no
C37 H37 0.9800 . . no
C38 H38 0.9200 . . no
C41 H41B 0.9700 . . no
C41 H41C 0.9700 . . no
C41 H41A 0.9700 . . no
C42 H42B 0.9600 . . no
C42 H42C 0.9600 . . no
C42 H42A 0.9600 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn N2 76.60(12) . . . yes
N1 Zn N3 93.19(11) . . . yes
N1 Zn N4 92.48(12) . . . yes
N1 Zn N5 171.13(12) . . . yes
N1 Zn N6 95.34(11) . . . yes
N2 Zn N3 92.52(12) . . . yes
N2 Zn N4 165.30(14) . . . yes
N2 Zn N5 98.29(12) . . . yes
N2 Zn N6 90.85(12) . . . yes
N3 Zn N4 78.09(13) . . . yes
N3 Zn N5 94.30(11) . . . yes
N3 Zn N6 171.35(11) . . . yes
N4 Zn N5 93.72(12) . . . yes
N4 Zn N6 100.07(13) . . . yes
N5 Zn N6 77.33(11) . . . yes
O2 Cl1 O3 107.7(2) . . . yes
O2 Cl1 O4 110.0(2) . . . yes
O3 Cl1 O4 110.8(2) . . . yes
O1 Cl1 O4 108.9(2) . . . yes
O1 Cl1 O2 110.1(2) . . . yes
O1 Cl1 O3 109.4(2) . . . yes
O5 Cl2 O6 109.3(2) . . . yes
O7 Cl2 O8 109.7(2) . . . yes
O5 Cl2 O7 110.0(2) . . . yes
O5 Cl2 O8 108.9(2) . . . yes
O6 Cl2 O7 109.8(2) . . . yes
O6 Cl2 O8 109.2(2) . . . yes
C1 N1 C12 118.4(3) . . . yes
Zn N1 C12 114.1(2) . . . yes
Zn N1 C1 127.5(2) . . . yes
Zn N2 C10 126.5(3) . . . yes
Zn N2 C11 114.7(2) . . . yes
C10 N2 C11 118.8(3) . . . yes
Zn N3 C26 113.5(2) . . . yes
Zn N3 C15 127.7(3) . . . yes
C15 N3 C26 118.8(3) . . . yes
Zn N4 C24 128.2(3) . . . yes
Zn N4 C25 113.7(3) . . . yes
C24 N4 C25 118.0(3) . . . yes
C29 N5 C40 118.4(3) . . . yes
Zn N5 C29 127.4(2) . . . yes
Zn N5 C40 114.2(2) . . . yes
C38 N6 C39 118.8(3) . . . yes
Zn N6 C38 127.3(2) . . . yes
Zn N6 C39 113.8(2) . . . yes
N1 C1 C2 122.6(3) . . . yes
C1 C2 C3 118.6(3) . . . no
C2 C3 C4 120.8(3) . . . no
C3 C4 C5 123.4(3) . . . no
C3 C4 C12 116.0(3) . . . no
C5 C4 C12 120.6(3) . . . no
C4 C5 C13 117.5(3) . . . no
C6 C5 C13 121.9(4) . . . no
C4 C5 C6 120.6(3) . . . no
C5 C6 C7 119.9(3) . . . no
C5 C6 C14 120.9(4) . . . no
C7 C6 C14 119.3(3) . . . no
C8 C7 C11 116.1(3) . . . no
C6 C7 C11 120.5(3) . . . no
C6 C7 C8 123.5(3) . . . no
C7 C8 C9 120.0(3) . . . no
C8 C9 C10 119.6(3) . . . no
N2 C10 C9 122.0(3) . . . yes
N2 C11 C12 117.1(3) . . . yes
C7 C11 C12 119.4(3) . . . no
N2 C11 C7 123.5(3) . . . yes
N1 C12 C11 117.4(3) . . . yes
C4 C12 C11 119.0(3) . . . no
N1 C12 C4 123.6(3) . . . yes
N3 C15 C16 122.4(3) . . . yes
C15 C16 C17 118.9(3) . . . no
C16 C17 C18 120.8(4) . . . no
C17 C18 C19 124.0(4) . . . no
C17 C18 C26 116.1(4) . . . no
C19 C18 C26 120.0(3) . . . no
C20 C19 C27 121.5(3) . . . no
C18 C19 C20 120.4(3) . . . no
C18 C19 C27 118.1(3) . . . no
C19 C20 C28 121.7(3) . . . no
C19 C20 C21 120.6(3) . . . no
C21 C20 C28 117.7(3) . . . no
C20 C21 C22 124.0(3) . . . no
C20 C21 C25 119.8(3) . . . no
C22 C21 C25 116.2(3) . . . no
C21 C22 C23 120.8(3) . . . no
C22 C23 C24 118.7(3) . . . no
N4 C24 C23 123.0(3) . . . yes
N4 C25 C21 123.3(3) . . . yes
N4 C25 C26 116.9(3) . . . yes
C21 C25 C26 119.8(3) . . . no
C18 C26 C25 119.3(3) . . . no
N3 C26 C25 117.7(3) . . . yes
N3 C26 C18 123.0(3) . . . yes
N5 C29 C30 122.3(3) . . . yes
C29 C30 C31 119.2(3) . . . no
C30 C31 C32 120.4(3) . . . no
C33 C32 C40 120.0(3) . . . no
C31 C32 C33 123.3(3) . . . no
C31 C32 C40 116.6(3) . . . no
C32 C33 C34 120.2(3) . . . no
C32 C33 C41 116.6(3) . . . no
C34 C33 C41 123.1(4) . . . no
C35 C34 C42 117.0(3) . . . no
C33 C34 C35 120.1(3) . . . no
C33 C34 C42 122.9(4) . . . no
C36 C35 C39 116.5(3) . . . no
C34 C35 C39 120.1(3) . . . no
C34 C35 C36 123.4(3) . . . no
C35 C36 C37 120.7(3) . . . no
C36 C37 C38 118.5(3) . . . no
N6 C38 C37 122.6(3) . . . yes
N6 C39 C35 122.8(3) . . . yes
N6 C39 C40 117.2(3) . . . yes
C35 C39 C40 120.0(3) . . . no
N5 C40 C39 117.4(3) . . . yes
C32 C40 C39 119.5(3) . . . no
N5 C40 C32 123.1(3) . . . yes
N1 C1 H1 119.00 . . . no
C2 C1 H1 119.00 . . . no
C1 C2 H2 121.00 . . . no
C3 C2 H2 121.00 . . . no
C4 C3 H3 119.00 . . . no
C2 C3 H3 120.00 . . . no
C9 C8 H8 120.00 . . . no
C7 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 119.00 . . . no
N2 C10 H10 119.00 . . . no
C5 C13 H13A 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C5 C13 H13B 109.00 . . . no
C5 C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
C6 C14 H14A 110.00 . . . no
H14B C14 H14C 109.00 . . . no
C6 C14 H14C 110.00 . . . no
C6 C14 H14B 109.00 . . . no
C16 C15 H15 119.00 . . . no
N3 C15 H15 119.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 121.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 119.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C22 C23 H23 121.00 . . . no
C24 C23 H23 121.00 . . . no
N4 C24 H24 118.00 . . . no
C23 C24 H24 119.00 . . . no
C19 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
C19 C27 H27A 110.00 . . . no
C19 C27 H27B 110.00 . . . no
H27B C27 H27C 110.00 . . . no
C20 C28 H28C 109.00 . . . no
H28A C28 H28C 110.00 . . . no
H28B C28 H28C 109.00 . . . no
H28A C28 H28B 110.00 . . . no
C20 C28 H28A 109.00 . . . no
C20 C28 H28B 109.00 . . . no
N5 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C37 C36 H36 120.00 . . . no
C35 C36 H36 120.00 . . . no
C36 C37 H37 121.00 . . . no
C38 C37 H37 121.00 . . . no
N6 C38 H38 119.00 . . . no
C37 C38 H38 119.00 . . . no
C33 C41 H41B 109.00 . . . no
C33 C41 H41C 109.00 . . . no
H41A C41 H41B 110.00 . . . no
C33 C41 H41A 110.00 . . . no
H41A C41 H41C 110.00 . . . no
H41B C41 H41C 109.00 . . . no
H42B C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 110.00 . . . no
C34 C42 H42A 110.00 . . . no
C34 C42 H42B 109.00 . . . no
C34 C42 H42C 109.00 . . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn N1 C1 176.4(3) . . . . no
N2 Zn N1 C12 -2.3(2) . . . . no
N3 Zn N1 C1 84.5(3) . . . . no
N3 Zn N1 C12 -94.2(3) . . . . no
N4 Zn N1 C1 6.3(3) . . . . no
N4 Zn N1 C12 -172.4(3) . . . . no
N6 Zn N1 C1 -94.0(3) . . . . no
N6 Zn N1 C12 87.3(2) . . . . no
N1 Zn N2 C10 -179.8(3) . . . . no
N1 Zn N2 C11 2.4(3) . . . . no
N3 Zn N2 C10 -87.1(3) . . . . no
N3 Zn N2 C11 95.1(3) . . . . no
N5 Zn N2 C10 7.6(3) . . . . no
N5 Zn N2 C11 -170.2(3) . . . . no
N6 Zn N2 C10 84.9(3) . . . . no
N6 Zn N2 C11 -92.9(3) . . . . no
N1 Zn N3 C15 87.8(3) . . . . no
N1 Zn N3 C26 -89.4(3) . . . . no
N2 Zn N3 C15 11.1(3) . . . . no
N2 Zn N3 C26 -166.1(3) . . . . no
N4 Zn N3 C15 179.6(3) . . . . no
N4 Zn N3 C26 2.4(2) . . . . no
N5 Zn N3 C15 -87.5(3) . . . . no
N5 Zn N3 C26 95.3(3) . . . . no
N1 Zn N4 C24 -87.2(3) . . . . no
N1 Zn N4 C25 91.5(3) . . . . no
N3 Zn N4 C24 -179.9(3) . . . . no
N3 Zn N4 C25 -1.2(3) . . . . no
N5 Zn N4 C24 86.5(3) . . . . no
N5 Zn N4 C25 -94.8(3) . . . . no
N6 Zn N4 C24 8.7(3) . . . . no
N6 Zn N4 C25 -172.6(3) . . . . no
N2 Zn N5 C29 -95.0(3) . . . . no
N2 Zn N5 C40 86.9(3) . . . . no
N3 Zn N5 C29 -1.8(3) . . . . no
N3 Zn N5 C40 -179.9(3) . . . . no
N4 Zn N5 C29 76.5(3) . . . . no
N4 Zn N5 C40 -101.6(3) . . . . no
N6 Zn N5 C29 176.0(3) . . . . no
N6 Zn N5 C40 -2.1(2) . . . . no
N1 Zn N6 C38 3.5(3) . . . . no
N1 Zn N6 C39 -172.3(2) . . . . no
N2 Zn N6 C38 80.2(3) . . . . no
N2 Zn N6 C39 -95.7(2) . . . . no
N4 Zn N6 C38 -90.0(3) . . . . no
N4 Zn N6 C39 94.2(3) . . . . no
N5 Zn N6 C38 178.5(3) . . . . no
N5 Zn N6 C39 2.6(2) . . . . no
Zn N1 C1 C2 -179.1(3) . . . . no
C12 N1 C1 C2 -0.4(5) . . . . no
Zn N1 C12 C4 -178.3(3) . . . . no
Zn N1 C12 C11 1.9(4) . . . . no
C1 N1 C12 C4 2.9(5) . . . . no
C1 N1 C12 C11 -176.9(3) . . . . no
Zn N2 C10 C9 -179.8(3) . . . . no
C11 N2 C10 C9 -2.1(6) . . . . no
Zn N2 C11 C7 179.2(3) . . . . no
Zn N2 C11 C12 -2.2(4) . . . . no
C10 N2 C11 C7 1.2(6) . . . . no
C10 N2 C11 C12 179.8(3) . . . . no
Zn N3 C15 C16 -177.3(3) . . . . no
C26 N3 C15 C16 -0.2(5) . . . . no
Zn N3 C26 C18 176.8(3) . . . . no
Zn N3 C26 C25 -3.3(4) . . . . no
C15 N3 C26 C18 -0.7(5) . . . . no
C15 N3 C26 C25 179.2(3) . . . . no
Zn N4 C24 C23 177.8(3) . . . . no
C25 N4 C24 C23 -0.9(5) . . . . no
Zn N4 C25 C21 -179.3(3) . . . . no
Zn N4 C25 C26 -0.1(4) . . . . no
C24 N4 C25 C21 -0.5(5) . . . . no
C24 N4 C25 C26 178.7(3) . . . . no
Zn N5 C29 C30 -178.8(3) . . . . no
C40 N5 C29 C30 -0.7(5) . . . . no
Zn N5 C40 C32 -179.3(3) . . . . no
Zn N5 C40 C39 1.3(4) . . . . no
C29 N5 C40 C32 2.4(5) . . . . no
C29 N5 C40 C39 -177.0(3) . . . . no
Zn N6 C38 C37 -176.3(3) . . . . no
C39 N6 C38 C37 -0.6(5) . . . . no
Zn N6 C39 C35 178.7(3) . . . . no
Zn N6 C39 C40 -2.9(4) . . . . no
C38 N6 C39 C35 2.5(5) . . . . no
C38 N6 C39 C40 -179.1(3) . . . . no
N1 C1 C2 C3 -1.7(6) . . . . no
C1 C2 C3 C4 1.3(5) . . . . no
C2 C3 C4 C5 179.2(4) . . . . no
C2 C3 C4 C12 0.9(5) . . . . no
C3 C4 C5 C6 -175.3(4) . . . . no
C3 C4 C5 C13 5.8(6) . . . . no
C12 C4 C5 C6 2.9(6) . . . . no
C12 C4 C5 C13 -176.0(4) . . . . no
C3 C4 C12 N1 -3.2(5) . . . . no
C3 C4 C12 C11 176.6(3) . . . . no
C5 C4 C12 N1 178.5(3) . . . . no
C5 C4 C12 C11 -1.7(5) . . . . no
C4 C5 C6 C7 -1.3(5) . . . . no
C4 C5 C6 C14 178.9(3) . . . . no
C13 C5 C6 C7 177.6(4) . . . . no
C13 C5 C6 C14 -2.3(6) . . . . no
C5 C6 C7 C8 179.2(4) . . . . no
C5 C6 C7 C11 -1.5(5) . . . . no
C14 C6 C7 C8 -1.0(5) . . . . no
C14 C6 C7 C11 178.4(3) . . . . no
C6 C7 C8 C9 177.8(4) . . . . no
C11 C7 C8 C9 -1.6(5) . . . . no
C6 C7 C11 N2 -178.8(3) . . . . no
C6 C7 C11 C12 2.7(5) . . . . no
C8 C7 C11 N2 0.6(5) . . . . no
C8 C7 C11 C12 -178.0(3) . . . . no
C7 C8 C9 C10 0.8(5) . . . . no
C8 C9 C10 N2 1.1(6) . . . . no
N2 C11 C12 N1 0.2(5) . . . . no
N2 C11 C12 C4 -179.6(3) . . . . no
C7 C11 C12 N1 178.8(3) . . . . no
C7 C11 C12 C4 -1.0(5) . . . . no
N3 C15 C16 C17 1.1(6) . . . . no
C15 C16 C17 C18 -1.2(6) . . . . no
C16 C17 C18 C19 -178.8(4) . . . . no
C16 C17 C18 C26 0.4(5) . . . . no
C17 C18 C19 C20 175.7(4) . . . . no
C17 C18 C19 C27 -3.0(6) . . . . no
C26 C18 C19 C20 -3.4(5) . . . . no
C26 C18 C19 C27 177.9(4) . . . . no
C17 C18 C26 N3 0.6(5) . . . . no
C17 C18 C26 C25 -179.3(3) . . . . no
C19 C18 C26 N3 179.8(3) . . . . no
C19 C18 C26 C25 -0.1(5) . . . . no
C18 C19 C20 C21 5.5(5) . . . . no
C18 C19 C20 C28 -173.9(4) . . . . no
C27 C19 C20 C21 -175.9(4) . . . . no
C27 C19 C20 C28 4.7(6) . . . . no
C19 C20 C21 C22 174.0(4) . . . . no
C19 C20 C21 C25 -4.1(5) . . . . no
C28 C20 C21 C22 -6.6(6) . . . . no
C28 C20 C21 C25 175.4(4) . . . . no
C20 C21 C22 C23 -179.4(4) . . . . no
C25 C21 C22 C23 -1.2(5) . . . . no
C20 C21 C25 N4 179.7(3) . . . . no
C20 C21 C25 C26 0.5(5) . . . . no
C22 C21 C25 N4 1.5(5) . . . . no
C22 C21 C25 C26 -177.7(3) . . . . no
C21 C22 C23 C24 0.0(5) . . . . no
C22 C23 C24 N4 1.1(6) . . . . no
N4 C25 C26 N3 2.3(5) . . . . no
N4 C25 C26 C18 -177.8(3) . . . . no
C21 C25 C26 N3 -178.4(3) . . . . no
C21 C25 C26 C18 1.5(5) . . . . no
N5 C29 C30 C31 -0.9(6) . . . . no
C29 C30 C31 C32 0.9(5) . . . . no
C30 C31 C32 C33 178.5(3) . . . . no
C30 C31 C32 C40 0.6(5) . . . . no
C31 C32 C33 C34 -175.7(4) . . . . no
C31 C32 C33 C41 5.2(5) . . . . no
C40 C32 C33 C34 2.2(5) . . . . no
C40 C32 C33 C41 -176.9(4) . . . . no
C31 C32 C40 N5 -2.3(5) . . . . no
C31 C32 C40 C39 177.1(3) . . . . no
C33 C32 C40 N5 179.7(3) . . . . no
C33 C32 C40 C39 -0.9(5) . . . . no
C32 C33 C34 C35 -2.6(5) . . . . no
C32 C33 C34 C42 174.4(4) . . . . no
C41 C33 C34 C35 176.5(4) . . . . no
C41 C33 C34 C42 -6.6(6) . . . . no
C33 C34 C35 C36 -177.9(3) . . . . no
C33 C34 C35 C39 1.7(5) . . . . no
C42 C34 C35 C36 5.0(5) . . . . no
C42 C34 C35 C39 -175.4(4) . . . . no
C34 C35 C36 C37 -179.8(3) . . . . no
C39 C35 C36 C37 0.6(5) . . . . no
C34 C35 C39 N6 177.9(3) . . . . no
C34 C35 C39 C40 -0.5(5) . . . . no
C36 C35 C39 N6 -2.5(5) . . . . no
C36 C35 C39 C40 179.2(3) . . . . no
C35 C36 C37 C38 1.2(5) . . . . no
C36 C37 C38 N6 -1.2(5) . . . . no
N6 C39 C40 N5 1.1(5) . . . . no
N6 C39 C40 C32 -178.4(3) . . . . no
C35 C39 C40 N5 179.5(3) . . . . no
C35 C39 C40 C32 0.1(5) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C13 3.310(6) . . no
O1 C18 3.186(5) . 2_556 no
O1 C26 3.229(5) . 2_556 no
O1 C29 3.255(5) . 2_556 no
O2 C39 3.382(5) . 3_566 no
O2 C40 3.128(5) . 3_566 no
O2 O9 2.760(5) . . no
O2 C33 3.315(5) . 3_566 no
O2 C10 3.344(5) . 3_566 no
O2 C32 3.095(5) . 3_566 no
O3 C18 3.392(5) . 2_556 no
O3 C10 3.240(5) . 3_566 no
O3 C19 3.221(5) . 2_556 no
O3 C27 3.141(6) . 2_556 no
O3 C9 3.345(5) . 3_566 no
O4 C31 3.220(5) . 3_566 no
O4 C32 3.379(5) . 3_566 no
O5 C22 3.140(5) . . no
O5 C31 3.414(5) . 3_667 no
O5 C28 3.289(6) . . no
O5 C16 3.318(5) . 3_567 no
O5 C21 3.385(5) . . no
O6 C42 3.415(6) . 2_656 no
O6 O9 2.942(5) . 4_665 no
O8 C8 3.243(5) . 2_556 no
O8 C38 3.187(5) . 4_565 no
O8 C37 3.311(5) . 4_565 no
O9 C34 3.164(5) . 3_566 no
O9 C42 3.296(6) . 3_566 no
O9 O2 2.760(5) . . no
O9 C37 3.174(5) . 1_455 no
O9 C30 3.307(5) . 2_556 no
O9 C36 3.257(5) . 1_455 no
O9 C35 3.385(5) . 3_566 no
O9 O6 2.942(5) . 4_464 no
O1 H29 2.5100 . 2_556 no
O1 H23 2.6400 . 4_464 no
O2 H13A 2.7000 . . no
O2 H10 2.7400 . 3_566 no
O3 H27A 2.3600 . 2_556 no
O3 H10 2.5200 . 3_566 no
O3 H9 2.8200 . 3_566 no
O4 H41B 2.8000 . 3_566 no
O4 H23 2.8600 . 4_464 no
O4 H24 2.7200 . 4_464 no
O5 H28A 2.5900 . . no
O5 H41C 2.8200 . 3_667 no
O5 H16 2.5000 . 3_567 no
O5 H22 2.8800 . . no
O6 H37 2.6000 . 4_565 no
O7 H9 2.8900 . 2_556 no
O7 H1 2.8400 . . no
O7 H17 2.8400 . 3_567 no
O8 H38 2.5800 . 4_565 no
O8 H8 2.2900 . 2_556 no
O8 H14B 2.8100 . 2_556 no
O8 H37 2.8200 . 4_565 no
O9 H36 2.6800 . 1_455 no
O9 H30 2.4600 . 2_556 no
O9 H42C 2.6700 . 3_566 no
O9 H37 2.5000 . 1_455 no
N1 N6 3.193(4) . . no
N1 C11 2.390(5) . . no
N1 C38 3.343(5) . . no
N1 N4 3.112(5) . . no
N1 N2 2.684(4) . . no
N1 N3 3.134(4) . . no
N2 N3 3.104(4) . . no
N2 C12 2.389(5) . . no
N2 C15 3.253(5) . . no
N2 N5 3.246(4) . . no
N2 N1 2.684(4) . . no
N2 N6 3.064(5) . . no
N3 C29 3.287(5) . . no
N3 C25 2.397(5) . . no
N3 N1 3.134(4) . . no
N3 N5 3.135(4) . . no
N3 N2 3.104(4) . . no
N3 N4 2.693(5) . . no
N4 C26 2.395(5) . . no
N4 C1 3.262(5) . . no
N4 N6 3.281(4) . . no
N4 N1 3.112(5) . . no
N4 N3 2.693(5) . . no
N4 N5 3.116(4) . . no
N5 C39 2.379(5) . . no
N5 N2 3.246(4) . . no
N5 C10 3.423(5) . . no
N5 N6 2.674(4) . . no
N5 N3 3.135(4) . . no
N5 N4 3.116(4) . . no
N6 C40 2.381(5) . . no
N6 N5 2.674(4) . . no
N6 N1 3.193(4) . . no
N6 N4 3.281(4) . . no
N6 N2 3.064(5) . . no
N1 H38 2.8000 . . no
N2 H15 2.7100 . . no
N2 H14C 2.9000 . 3_566 no
N3 H29 2.7100 . . no
N3 H27B 2.9300 . 3_567 no
N4 H1 2.7100 . . no
N5 H10 2.8500 . . no
C1 C41 3.451(6) . 2_656 no
C6 C8 3.504(5) . 3_566 no
C8 O8 3.243(5) . 2_546 no
C8 C6 3.504(5) . 3_566 no
C9 O3 3.345(5) . 3_566 no
C10 O2 3.344(5) . 3_566 no
C10 O3 3.240(5) . 3_566 no
C13 O1 3.310(6) . . no
C14 C42 3.494(7) . 1_455 no
C15 C27 3.513(6) . 3_567 no
C16 O5 3.318(5) . 3_567 no
C17 C19 3.531(5) . 3_567 no
C17 C18 3.595(5) . 3_567 no
C18 O1 3.186(5) . 2_546 no
C18 O3 3.392(5) . 2_546 no
C18 C17 3.595(5) . 3_567 no
C19 C17 3.531(5) . 3_567 no
C19 O3 3.221(5) . 2_546 no
C21 O5 3.385(5) . . no
C22 C23 3.557(5) . 3_667 no
C22 O5 3.140(5) . . no
C22 C24 3.447(5) . 3_667 no
C23 C22 3.557(5) . 3_667 no
C23 C23 3.592(5) . 3_667 no
C24 C22 3.447(5) . 3_667 no
C26 O1 3.229(5) . 2_546 no
C27 C15 3.513(6) . 3_567 no
C27 O3 3.141(6) . 2_546 no
C28 O5 3.289(6) . . no
C28 C33 3.484(6) . 3_667 no
C28 C34 3.334(5) . 3_667 no
C28 C35 3.435(5) . 3_667 no
C29 O1 3.255(5) . 2_546 no
C30 O9 3.307(5) . 2_546 no
C31 O5 3.414(5) . 3_667 no
C31 O4 3.220(5) . 3_566 no
C32 O2 3.095(5) . 3_566 no
C32 O4 3.379(5) . 3_566 no
C33 O2 3.315(5) . 3_566 no
C33 C28 3.484(6) . 3_667 no
C34 C28 3.334(5) . 3_667 no
C34 O9 3.164(5) . 3_566 no
C35 O9 3.385(5) . 3_566 no
C35 C28 3.435(5) . 3_667 no
C36 O9 3.257(5) . 1_655 no
C37 O9 3.174(5) . 1_655 no
C37 O8 3.311(5) . 4_564 no
C38 O8 3.187(5) . 4_564 no
C39 O2 3.382(5) . 3_566 no
C40 O2 3.128(5) . 3_566 no
C41 C1 3.451(6) . 2_646 no
C42 O9 3.296(6) . 3_566 no
C42 O6 3.415(6) . 2_646 no
C42 C14 3.494(7) . 1_655 no
C1 H27B 3.0200 . 3_567 no
C3 H13B 2.7600 . . no
C3 H13C 2.9400 . . no
C6 H42B 3.0600 . 1_455 no
C7 H14C 2.9500 . 3_566 no
C8 H14B 2.5100 . . no
C8 H14C 2.9300 . 3_566 no
C9 H14C 2.8700 . 3_566 no
C9 H2 3.0700 . 2_546 no
C10 H15 2.9200 . . no
C10 H14C 2.8400 . 3_566 no
C11 H14C 2.9100 . 3_566 no
C13 H3 2.5700 . . no
C13 H14C 3.0300 . . no
C13 H14A 2.7200 . . no
C14 H42B 3.0700 . 1_455 no
C14 H13A 2.4800 . . no
C14 H8 2.6300 . . no
C15 H29 3.0800 . . no
C15 H3 3.0800 . 2_546 no
C15 H27B 3.0700 . 3_567 no
C17 H27A 3.1000 . . no
C17 H27B 2.6900 . . no
C22 H28B 2.6400 . . no
C24 H1 2.9800 . . no
C26 H27B 3.0100 . 3_567 no
C27 H17 2.6100 . . no
C27 H28C 2.5700 . . no
C28 H27C 2.5200 . . no
C28 H22 2.6200 . . no
C29 H13C 3.1000 . 2_546 no
C30 H13C 3.0600 . 2_546 no
C31 H41B 2.7400 . . no
C31 H41C 2.9300 . . no
C33 H28A 2.9600 . 3_667 no
C34 H28A 3.0500 . 3_667 no
C35 H28B 2.9600 . 3_667 no
C36 H42B 2.8400 . . no
C36 H42C 2.8300 . . no
C37 H31 3.0200 . 2_656 no
C39 H28B 2.8900 . 3_667 no
C40 H28B 3.0200 . 3_667 no
C41 H42A 2.5400 . . no
C41 H31 2.5700 . . no
C41 H1 3.0800 . 2_646 no
C42 H41A 2.5700 . . no
C42 H36 2.5700 . . no
C42 H14B 3.1000 . 1_655 no
H1 O7 2.8400 . . no
H1 N4 2.7100 . . no
H1 C41 3.0800 . 2_656 no
H1 C24 2.9800 . . no
H2 C9 3.0700 . 2_556 no
H3 C13 2.5700 . . no
H3 H13B 2.2900 . . no
H3 H13C 2.4500 . . no
H3 C15 3.0800 . 2_556 no
H8 O8 2.2900 . 2_546 no
H8 H14B 1.9300 . . no
H8 C14 2.6300 . . no
H9 O7 2.8900 . 2_546 no
H9 O3 2.8200 . 3_566 no
H10 N5 2.8500 . . no
H10 O2 2.7400 . 3_566 no
H10 O3 2.5200 . 3_566 no
H13A O2 2.7000 . . no
H13A H14A 2.1800 . . no
H13A H14C 2.4300 . . no
H13A C14 2.4800 . . no
H13B C3 2.7600 . . no
H13B H3 2.2900 . . no
H13C H30 2.5700 . 2_556 no
H13C H3 2.4500 . . no
H13C H29 2.5900 . 2_556 no
H13C C3 2.9400 . . no
H13C C29 3.1000 . 2_556 no
H13C C30 3.0600 . 2_556 no
H14A C13 2.7200 . . no
H14A H13A 2.1800 . . no
H14B C8 2.5100 . . no
H14B C42 3.1000 . 1_455 no
H14B O8 2.8100 . 2_546 no
H14B H8 1.9300 . . no
H14C C13 3.0300 . . no
H14C H13A 2.4300 . . no
H14C C11 2.9100 . 3_566 no
H14C C7 2.9500 . 3_566 no
H14C C8 2.9300 . 3_566 no
H14C N2 2.9000 . 3_566 no
H14C C10 2.8400 . 3_566 no
H14C C9 2.8700 . 3_566 no
H15 C10 2.9200 . . no
H15 N2 2.7100 . . no
H16 O5 2.5000 . 3_567 no
H17 H27B 2.1900 . . no
H17 C27 2.6100 . . no
H17 O7 2.8400 . 3_567 no
H22 O5 2.8800 . . no
H22 C28 2.6200 . . no
H22 H28B 2.1600 . . no
H23 O4 2.8600 . 4_665 no
H23 O1 2.6400 . 4_665 no
H24 O4 2.7200 . 4_665 no
H27A O3 2.3600 . 2_546 no
H27A C17 3.1000 . . no
H27B C26 3.0100 . 3_567 no
H27B C15 3.0700 . 3_567 no
H27B C17 2.6900 . . no
H27B H17 2.1900 . . no
H27B N3 2.9300 . 3_567 no
H27B C1 3.0200 . 3_567 no
H27C H28C 2.0500 . . no
H27C C28 2.5200 . . no
H28A O5 2.5900 . . no
H28A C34 3.0500 . 3_667 no
H28A C33 2.9600 . 3_667 no
H28B H22 2.1600 . . no
H28B C22 2.6400 . . no
H28B C39 2.8900 . 3_667 no
H28B C40 3.0200 . 3_667 no
H28B C35 2.9600 . 3_667 no
H28C H27C 2.0500 . . no
H28C C27 2.5700 . . no
H29 H13C 2.5900 . 2_546 no
H29 O1 2.5100 . 2_546 no
H29 N3 2.7100 . . no
H29 C15 3.0800 . . no
H30 H13C 2.5700 . 2_546 no
H30 O9 2.4600 . 2_546 no
H31 C41 2.5700 . . no
H31 C37 3.0200 . 2_646 no
H31 H41B 2.2700 . . no
H31 H41C 2.4600 . . no
H36 O9 2.6800 . 1_655 no
H36 H42B 2.4000 . . no
H36 H42C 2.3300 . . no
H36 C42 2.5700 . . no
H37 O8 2.8200 . 4_564 no
H37 O9 2.5000 . 1_655 no
H37 O6 2.6000 . 4_564 no
H38 O8 2.5800 . 4_564 no
H38 N1 2.8000 . . no
H41A H42A 1.8800 . . no
H41A C42 2.5700 . . no
H41B C31 2.7400 . . no
H41B O4 2.8000 . 3_566 no
H41B H31 2.2700 . . no
H41C H31 2.4600 . . no
H41C C31 2.9300 . . no
H41C O5 2.8200 . 3_667 no
H42A C41 2.5400 . . no
H42A H41A 1.8800 . . no
H42B H36 2.4000 . . no
H42B C36 2.8400 . . no
H42B C6 3.0600 . 1_655 no
H42B C14 3.0700 . 1_655 no
H42C O9 2.6700 . 3_566 no
H42C H36 2.3300 . . no
H42C C36 2.8300 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C8 H8 O8 0.9900 2.2900 3.243(5) 161.00 2_546 yes
C10 H10 O3 1.0100 2.5200 3.240(5) 128.00 3_566 yes
C16 H16 O5 0.8900 2.5000 3.318(5) 153.00 3_567 yes
C27 H27A O3 0.9700 2.3600 3.141(6) 137.00 2_546 yes
C28 H28A O5 0.9200 2.5900 3.289(6) 133.00 . yes
C29 H29 O1 1.0000 2.5100 3.255(5) 131.00 2_546 yes
C30 H30 O9 0.9000 2.4600 3.307(5) 157.00 2_546 yes
C37 H37 O9 0.9800 2.5000 3.174(5) 126.00 1_655 yes
C37 H37 O6 0.9800 2.6000 3.544(5) 162.00 4_564 yes
C38 H38 O8 0.9200 2.5800 3.187(5) 124.00 4_564 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'

#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?

#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?

#
#_geom_table_footnote_A
#;
# ?
#;

#
#_geom_table_footnote_B
#;
# ?
#;

#
#_geom_table_footnote_A
#;
# ?
#;

#
#_geom_table_footnote_B
#;
# ?
#;

#===END