Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         222

_publ_contact_author_name        'Leonard F. Lindoy'
_publ_contact_author_address     
;    
The Centre for Heavy Metal Research, 
School of Chemistry, 
University of Sydney, 
Sydney 2006, NSW, Australia. 
;
_publ_contact_author_email       Lindoy@chem.usyd.edu.au
_publ_contact_author_fax         '+61 2 9351 3329'
_publ_contact_author_phone       '+61 2 9351 4400'

_publ_requested_journal          'J. Chem. Soc. Dalton Trans.'

_publ_section_title              
;    
Metal Ion Recognition.  Interaction of a series of
successively N-benzylated derivatives of
1,4,8,11-tetraazacyclotetradecane (cyclam) with selected transition and
post-transition metal ions
;

loop_
_publ_author_name
'Leonard F. Lindoy'
'Ying Dong'
'Sandra Farquhar'
'Karsten Gloe'
'Brendan R. Rumbel'
'Peter Turner'
'Kathrin Wichmann'

data_lfl63
_database_code_CSD               200929

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H30 N6 O6 Pb'
_chemical_formula_weight         621.66

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.847(3)
_cell_length_b                   12.448(3)
_cell_length_c                   14.959(4)
_cell_angle_alpha                86.322(4)
_cell_angle_beta                 89.620(4)
_cell_angle_gamma                87.247(4)
_cell_volume                     2199.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    961
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      27.686

_exptl_crystal_description       tabular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    7.717
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.0692
_exptl_absorpt_correction_T_max  0.6028
_exptl_absorpt_process_details   
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995)
;

_diffrn_crystal_treatment        
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         278
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.07
_diffrn_reflns_number            20115
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0201
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.10
_reflns_number_total             9607
_reflns_number_gt                8472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_publication_material  ?

_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^)+(0.02P)^2^+0.5P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9607
_refine_ls_number_parameters     565
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.003
_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
Pb1 Pb 0.292304(9) 0.300411(8) 0.247405(7) 0.01880(3) Uani 1 1 d . . .
O1 O 0.2618(2) 0.52394(19) 0.26968(18) 0.0410(6) Uani 1 1 d . . .
O2 O 0.4413(2) 0.4873(2) 0.27730(18) 0.0441(6) Uani 1 1 d . . .
O3 O 0.3701(2) 0.6302(2) 0.3347(2) 0.0571(8) Uani 1 1 d . . .
O4 O 0.0982(2) 0.2446(3) 0.34676(16) 0.0651(10) Uani 1 1 d . . .
O5 O 0.2399(2) 0.1825(2) 0.42739(17) 0.0449(7) Uani 1 1 d . . .
O6 O 0.0898(2) 0.2500(2) 0.49069(14) 0.0369(6) Uani 1 1 d . . .
N1 N 0.4777(2) 0.1743(2) 0.26843(16) 0.0204(5) Uani 1 1 d . . .
N2 N 0.2410(2) 0.1362(2) 0.17157(17) 0.0204(5) Uani 1 1 d . . .
H2N H 0.274(3) 0.133(3) 0.128(2) 0.022(9) Uiso 1 1 d . . .
N3 N 0.1451(3) 0.3536(2) 0.13131(19) 0.0255(6) Uani 1 1 d . . .
H3N H 0.099(3) 0.373(3) 0.157(2) 0.028(11) Uiso 1 1 d . . .
N4 N 0.4101(2) 0.3196(2) 0.11307(17) 0.0248(6) Uani 1 1 d . . .
H4N H 0.391(3) 0.268(3) 0.081(2) 0.029(9) Uiso 1 1 d . . .
N5 N 0.1420(2) 0.2248(2) 0.42179(17) 0.0323(7) Uani 1 1 d . . .
N6 N 0.3581(2) 0.5478(2) 0.29459(18) 0.0300(6) Uani 1 1 d . . .
C1 C 0.4605(3) 0.0595(2) 0.2953(2) 0.0275(7) Uani 1 1 d . . .
H1A H 0.4259 0.0556 0.3558 0.033 Uiso 1 1 calc R . .
H1B H 0.5354 0.0210 0.2999 0.033 Uiso 1 1 calc R . .
C2 C 0.3872(3) 0.0000(2) 0.2334(2) 0.0280(7) Uani 1 1 d . . .
H2A H 0.4196 0.0076 0.1723 0.034 Uiso 1 1 calc R . .
H2B H 0.3929 -0.0775 0.2529 0.034 Uiso 1 1 calc R . .
C3 C 0.2630(3) 0.0348(2) 0.2277(2) 0.0238(7) Uani 1 1 d . . .
H3A H 0.2212 -0.0233 0.2026 0.029 Uiso 1 1 calc R . .
H3B H 0.2336 0.0447 0.2889 0.029 Uiso 1 1 calc R . .
C4 C 0.1205(3) 0.1571(2) 0.1473(2) 0.0235(6) Uani 1 1 d . . .
H4A H 0.0745 0.1654 0.2021 0.028 Uiso 1 1 calc R . .
H4B H 0.0931 0.0956 0.1162 0.028 Uiso 1 1 calc R . .
C5 C 0.1085(3) 0.2592(3) 0.0863(2) 0.0261(7) Uani 1 1 d . . .
H5A H 0.1546 0.2502 0.0316 0.031 Uiso 1 1 calc R . .
H5B H 0.0286 0.2717 0.0679 0.031 Uiso 1 1 calc R . .
C6 C 0.1697(3) 0.4466(3) 0.0687(2) 0.0332(8) Uani 1 1 d . . .
H6A H 0.1764 0.5108 0.1037 0.040 Uiso 1 1 calc R . .
H6B H 0.1047 0.4611 0.0277 0.040 Uiso 1 1 calc R . .
C7 C 0.2763(3) 0.4321(3) 0.0127(2) 0.0362(8) Uani 1 1 d . . .
H7A H 0.2780 0.4937 -0.0325 0.043 Uiso 1 1 calc R . .
H7B H 0.2698 0.3662 -0.0203 0.043 Uiso 1 1 calc R . .
C8 C 0.3894(3) 0.4233(3) 0.0608(2) 0.0340(8) Uani 1 1 d . . .
H8A H 0.4507 0.4325 0.0160 0.041 Uiso 1 1 calc R . .
H8B H 0.3924 0.4826 0.1017 0.041 Uiso 1 1 calc R . .
C9 C 0.5298(3) 0.3000(3) 0.1401(2) 0.0279(7) Uani 1 1 d . . .
H9A H 0.5507 0.3551 0.1810 0.033 Uiso 1 1 calc R . .
H9B H 0.5790 0.3063 0.0865 0.033 Uiso 1 1 calc R . .
C10 C 0.5482(3) 0.1884(3) 0.1868(2) 0.0276(7) Uani 1 1 d . . .
H10A H 0.5299 0.1335 0.1448 0.033 Uiso 1 1 calc R . .
H10B H 0.6289 0.1766 0.2032 0.033 Uiso 1 1 calc R . .
C11 C 0.5212(3) 0.2301(2) 0.34557(19) 0.0230(6) Uani 1 1 d . . .
H11A H 0.4615 0.2304 0.3922 0.028 Uiso 1 1 calc R . .
H11B H 0.5318 0.3061 0.3249 0.028 Uiso 1 1 calc R . .
C12 C 0.6299(2) 0.1863(2) 0.38972(19) 0.0211(6) Uani 1 1 d . . .
C13 C 0.7347(3) 0.2172(2) 0.3567(2) 0.0254(7) Uani 1 1 d . . .
H13 H 0.7382 0.2621 0.3031 0.030 Uiso 1 1 calc R . .
C14 C 0.8332(3) 0.1836(3) 0.4011(2) 0.0292(7) Uani 1 1 d . . .
H14 H 0.9039 0.2056 0.3780 0.035 Uiso 1 1 calc R . .
C15 C 0.8293(3) 0.1180(3) 0.4788(2) 0.0334(8) Uani 1 1 d . . .
H15 H 0.8972 0.0950 0.5092 0.040 Uiso 1 1 calc R . .
C16 C 0.7266(3) 0.0858(3) 0.5124(2) 0.0358(8) Uani 1 1 d . . .
H16 H 0.7237 0.0401 0.5656 0.043 Uiso 1 1 calc R . .
C17 C 0.6277(3) 0.1204(3) 0.4680(2) 0.0281(7) Uani 1 1 d . . .
H17 H 0.5572 0.0986 0.4917 0.034 Uiso 1 1 calc R . .
Pb2 Pb 0.217944(8) 0.339701(8) 0.753957(6) 0.01687(3) Uani 1 1 d . . .
O7 O 0.4045(2) 0.1902(3) 0.84761(17) 0.0594(9) Uani 1 1 d . . .
O8 O 0.24181(19) 0.16326(19) 0.90557(15) 0.0329(5) Uani 1 1 d . . .
O9 O 0.3911(2) 0.14389(19) 0.99018(15) 0.0359(6) Uani 1 1 d . . .
O10 O 0.25574(19) 0.55669(18) 0.78914(15) 0.0307(5) Uani 1 1 d . . .
O11 O 0.08250(19) 0.52299(19) 0.82511(16) 0.0364(6) Uani 1 1 d . . .
O12 O 0.1494(3) 0.6765(2) 0.8496(3) 0.0827(12) Uani 1 1 d . . .
N7 N 0.0244(2) 0.24007(19) 0.76322(15) 0.0181(5) Uani 1 1 d . . .
N8 N 0.0946(2) 0.4110(2) 0.63092(16) 0.0210(5) Uani 1 1 d D . .
H8N H 0.103(2) 0.369(2) 0.5881(15) 0.016(8) Uiso 1 1 d D . .
N9 N 0.3602(2) 0.4002(2) 0.63440(17) 0.0220(5) Uani 1 1 d D . .
H9N H 0.415(2) 0.406(3) 0.6701(19) 0.032(10) Uiso 1 1 d D . .
N10 N 0.2542(2) 0.1945(2) 0.64964(17) 0.0203(5) Uani 1 1 d . . .
H10N H 0.228(3) 0.205(3) 0.603(2) 0.024(10) Uiso 1 1 d . . .
N11 N 0.3463(2) 0.1647(2) 0.91423(17) 0.0287(6) Uani 1 1 d . . .
N12 N 0.1629(2) 0.5866(2) 0.82168(17) 0.0298(6) Uani 1 1 d . . .
C18 C -0.0486(2) 0.2853(2) 0.68802(18) 0.0220(6) Uani 1 1 d . . .
H18A H -0.1289 0.2808 0.7059 0.026 Uiso 1 1 calc R . .
H18B H -0.0357 0.2418 0.6355 0.026 Uiso 1 1 calc R . .
C19 C -0.0243(2) 0.4023(2) 0.66198(19) 0.0223(6) Uani 1 1 d . . .
H19A H -0.0763 0.4307 0.6136 0.027 Uiso 1 1 calc R . .
H19B H -0.0376 0.4463 0.7142 0.027 Uiso 1 1 calc R . .
C20 C 0.1196(3) 0.5213(2) 0.59503(19) 0.0233(6) Uani 1 1 d . . .
H20A H 0.1289 0.5676 0.6456 0.028 Uiso 1 1 calc R . .
H20B H 0.0547 0.5518 0.5588 0.028 Uiso 1 1 calc R . .
C21 C 0.2262(3) 0.5224(3) 0.5373(2) 0.0261(7) Uani 1 1 d . . .
H21A H 0.2223 0.4648 0.4950 0.031 Uiso 1 1 calc R . .
H21B H 0.2256 0.5920 0.5013 0.031 Uiso 1 1 calc R . .
C22 C 0.3386(3) 0.5074(3) 0.5862(2) 0.0263(7) Uani 1 1 d . . .
H22A H 0.4002 0.5193 0.5422 0.032 Uiso 1 1 calc R . .
H22B H 0.3420 0.5635 0.6300 0.032 Uiso 1 1 calc R . .
C23 C 0.3887(3) 0.3131(2) 0.5745(2) 0.0254(7) Uani 1 1 d . . .
H23A H 0.4681 0.3179 0.5543 0.031 Uiso 1 1 calc R . .
H23B H 0.3397 0.3218 0.5210 0.031 Uiso 1 1 calc R . .
C24 C 0.3731(2) 0.2037(2) 0.6220(2) 0.0253(7) Uani 1 1 d . . .
H24A H 0.3948 0.1464 0.5814 0.030 Uiso 1 1 calc R . .
H24B H 0.4225 0.1944 0.6753 0.030 Uiso 1 1 calc R . .
C25 C 0.2283(3) 0.0855(2) 0.6879(2) 0.0237(6) Uani 1 1 d . . .
H25A H 0.2596 0.0748 0.7492 0.028 Uiso 1 1 calc R . .
H25B H 0.2652 0.0306 0.6510 0.028 Uiso 1 1 calc R . .
C26 C 0.1012(3) 0.0701(2) 0.6913(2) 0.0259(7) Uani 1 1 d . . .
H26A H 0.0684 0.0999 0.6337 0.031 Uiso 1 1 calc R . .
H26B H 0.0895 -0.0083 0.6955 0.031 Uiso 1 1 calc R . .
C27 C 0.0348(3) 0.1198(2) 0.7662(2) 0.0246(7) Uani 1 1 d . . .
H27A H -0.0422 0.0924 0.7664 0.030 Uiso 1 1 calc R . .
H27B H 0.0706 0.0938 0.8237 0.030 Uiso 1 1 calc R . .
C28 C -0.0163(2) 0.2752(2) 0.85206(18) 0.0208(6) Uani 1 1 d . . .
H28A H -0.0344 0.3538 0.8457 0.025 Uiso 1 1 calc R . .
H28B H 0.0470 0.2633 0.8950 0.025 Uiso 1 1 calc R . .
C29 C -0.1182(2) 0.2214(2) 0.89318(18) 0.0196(6) Uani 1 1 d . . .
C30 C -0.1039(3) 0.1341(2) 0.95564(19) 0.0257(7) Uani 1 1 d . . .
H30 H -0.0297 0.1084 0.9722 0.031 Uiso 1 1 calc R . .
C31 C -0.1961(3) 0.0843(3) 0.9940(2) 0.0348(8) Uani 1 1 d . . .
H31 H -0.1848 0.0246 1.0364 0.042 Uiso 1 1 calc R . .
C32 C -0.3049(3) 0.1214(3) 0.9706(2) 0.0370(9) Uani 1 1 d . . .
H32 H -0.3682 0.0870 0.9966 0.044 Uiso 1 1 calc R . .
C33 C -0.3209(3) 0.2075(3) 0.9100(2) 0.0337(8) Uani 1 1 d . . .
H33 H -0.3955 0.2329 0.8942 0.040 Uiso 1 1 calc R . .
C34 C -0.2282(3) 0.2587(3) 0.8710(2) 0.0266(7) Uani 1 1 d . . .
H34 H -0.2402 0.3189 0.8293 0.032 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
Pb1 0.01719(6) 0.02062(6) 0.01853(6) -0.00095(4) -0.00131(4) -0.00039(4)
O1 0.0223(13) 0.0296(13) 0.0708(18) 0.0003(12) -0.0121(12) 0.0000(10)
O2 0.0258(14) 0.0397(15) 0.0673(18) -0.0155(13) -0.0043(12) 0.0085(11)
O3 0.0513(18) 0.0422(17) 0.081(2) -0.0304(15) -0.0128(16) 0.0042(13)
O4 0.0286(15) 0.151(3) 0.0190(12) -0.0122(15) -0.0013(11) -0.0235(18)
O5 0.0431(17) 0.0460(16) 0.0447(15) -0.0021(12) 0.0088(12) 0.0063(13)
O6 0.0344(14) 0.0584(17) 0.0195(11) -0.0122(11) 0.0052(10) -0.0083(12)
N1 0.0159(13) 0.0228(13) 0.0229(12) -0.0054(10) -0.0023(10) 0.0002(10)
N2 0.0177(13) 0.0240(14) 0.0192(13) 0.0007(11) 0.0019(10) -0.0023(10)
N3 0.0247(16) 0.0274(15) 0.0241(14) -0.0023(11) -0.0032(12) 0.0028(12)
N4 0.0241(14) 0.0275(15) 0.0230(13) 0.0023(11) -0.0007(11) -0.0090(12)
N5 0.0308(17) 0.0441(18) 0.0243(14) -0.0079(12) 0.0043(12) -0.0176(14)
N6 0.0269(16) 0.0271(15) 0.0359(15) -0.0029(12) -0.0032(12) 0.0007(12)
C1 0.0226(17) 0.0257(17) 0.0339(17) 0.0004(13) -0.0097(13) 0.0018(13)
C2 0.0279(18) 0.0185(16) 0.0378(18) -0.0047(13) -0.0084(14) 0.0005(13)
C3 0.0241(17) 0.0223(16) 0.0254(15) -0.0008(12) -0.0028(13) -0.0061(13)
C4 0.0190(16) 0.0275(17) 0.0246(15) -0.0031(12) -0.0044(12) -0.0033(13)
C5 0.0215(16) 0.0320(18) 0.0253(15) -0.0068(13) -0.0069(12) 0.0010(13)
C6 0.039(2) 0.0263(18) 0.0329(18) 0.0056(14) -0.0110(15) 0.0012(15)
C7 0.047(2) 0.034(2) 0.0257(17) 0.0125(14) -0.0079(15) -0.0068(17)
C8 0.036(2) 0.0332(19) 0.0317(18) 0.0089(14) 0.0006(15) -0.0100(16)
C9 0.0206(16) 0.0370(19) 0.0267(16) -0.0042(14) 0.0037(13) -0.0069(14)
C10 0.0198(16) 0.0348(18) 0.0292(16) -0.0104(14) 0.0025(13) -0.0012(14)
C11 0.0205(16) 0.0246(16) 0.0243(15) -0.0056(12) -0.0027(12) 0.0005(12)
C12 0.0206(16) 0.0209(15) 0.0224(14) -0.0068(12) -0.0011(12) 0.0011(12)
C13 0.0240(17) 0.0211(16) 0.0313(16) -0.0025(13) -0.0015(13) -0.0024(13)
C14 0.0181(16) 0.0295(18) 0.0415(19) -0.0108(15) 0.0008(14) -0.0035(13)
C15 0.0260(18) 0.038(2) 0.0366(19) -0.0087(15) -0.0119(15) 0.0060(15)
C16 0.040(2) 0.043(2) 0.0231(16) 0.0048(15) -0.0053(15) 0.0012(17)
C17 0.0251(17) 0.0351(19) 0.0242(15) -0.0025(13) 0.0030(13) -0.0023(14)
Pb2 0.01534(6) 0.01874(6) 0.01649(5) -0.00069(4) -0.00068(4) -0.00085(4)
O7 0.0285(15) 0.113(3) 0.0358(15) 0.0047(16) 0.0052(12) -0.0066(16)
O8 0.0207(12) 0.0383(14) 0.0392(13) 0.0028(11) -0.0004(10) -0.0027(10)
O9 0.0381(14) 0.0391(14) 0.0300(12) -0.0020(10) -0.0101(10) 0.0045(11)
O10 0.0240(13) 0.0309(13) 0.0372(13) -0.0007(10) 0.0036(10) -0.0031(10)
O11 0.0271(13) 0.0387(14) 0.0447(14) -0.0068(11) 0.0013(11) -0.0098(11)
O12 0.088(3) 0.0440(18) 0.123(3) -0.0459(19) 0.061(2) -0.0234(18)
N7 0.0161(12) 0.0197(12) 0.0187(12) -0.0029(10) 0.0010(9) 0.0000(10)
N8 0.0219(14) 0.0234(14) 0.0175(12) -0.0002(10) -0.0020(10) 0.0010(11)
N9 0.0189(14) 0.0228(13) 0.0245(13) -0.0011(11) -0.0004(11) -0.0029(11)
N10 0.0174(13) 0.0218(13) 0.0218(13) -0.0012(11) 0.0013(10) -0.0014(10)
N11 0.0280(16) 0.0331(16) 0.0254(14) -0.0064(12) 0.0006(11) 0.0008(12)
N12 0.0396(18) 0.0259(15) 0.0243(14) -0.0014(11) 0.0025(12) -0.0054(13)
C18 0.0166(15) 0.0305(17) 0.0195(14) -0.0039(12) -0.0021(11) -0.0034(12)
C19 0.0151(15) 0.0291(17) 0.0223(14) 0.0008(12) -0.0016(11) 0.0013(12)
C20 0.0234(16) 0.0236(16) 0.0225(15) 0.0028(12) -0.0041(12) -0.0006(13)
C21 0.0284(18) 0.0273(17) 0.0219(15) 0.0043(13) -0.0016(13) -0.0029(13)
C22 0.0238(17) 0.0259(16) 0.0291(16) 0.0037(13) 0.0023(13) -0.0066(13)
C23 0.0230(17) 0.0292(17) 0.0243(15) -0.0034(13) 0.0070(12) -0.0016(13)
C24 0.0170(15) 0.0278(17) 0.0309(16) -0.0036(13) 0.0050(12) 0.0037(13)
C25 0.0236(17) 0.0185(15) 0.0293(16) -0.0056(12) 0.0045(13) 0.0007(12)
C26 0.0230(17) 0.0212(16) 0.0345(17) -0.0087(13) 0.0040(13) -0.0027(13)
C27 0.0227(16) 0.0214(16) 0.0300(16) -0.0027(13) 0.0063(13) -0.0035(13)
C28 0.0192(15) 0.0235(15) 0.0198(14) -0.0006(12) 0.0005(11) -0.0042(12)
C29 0.0196(15) 0.0206(15) 0.0190(14) -0.0049(11) 0.0019(11) -0.0026(12)
C30 0.0309(18) 0.0266(17) 0.0197(14) -0.0019(12) 0.0006(13) -0.0020(13)
C31 0.051(2) 0.0275(18) 0.0264(17) -0.0019(14) 0.0112(16) -0.0106(16)
C32 0.038(2) 0.038(2) 0.0381(19) -0.0159(16) 0.0192(16) -0.0200(17)
C33 0.0192(17) 0.042(2) 0.042(2) -0.0152(16) 0.0062(14) -0.0039(15)
C34 0.0240(17) 0.0296(17) 0.0264(16) -0.0049(13) 0.0040(13) 0.0000(13)

_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
Pb1 N4 2.445(3) . ?
Pb1 N2 2.502(3) . ?
Pb1 N3 2.505(3) . ?
Pb1 N1 2.646(3) . ?
Pb1 O4 2.820(3) . ?
Pb1 O1 2.829(2) . ?
Pb1 O2 3.044(3) . ?
Pb1 O5 3.057(3) . ?
O1 N6 1.257(3) . ?
O2 N6 1.248(4) . ?
O3 N6 1.235(3) . ?
O4 N5 1.245(4) . ?
O5 N5 1.252(4) . ?
O6 N5 1.248(3) . ?
N1 C10 1.481(4) . ?
N1 C1 1.483(4) . ?
N1 C11 1.491(3) . ?
N2 C4 1.482(4) . ?
N2 C3 1.484(4) . ?
N2 H2N 0.75(3) . ?
N3 C5 1.475(4) . ?
N3 C6 1.481(4) . ?
N3 H3N 0.71(3) . ?
N4 C8 1.476(4) . ?
N4 C9 1.482(4) . ?
N4 H4N 0.86(3) . ?
C1 C2 1.523(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.518(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.387(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
Pb2 N8 2.452(2) . ?
Pb2 N10 2.483(3) . ?
Pb2 N9 2.552(3) . ?
Pb2 N7 2.657(2) . ?
Pb2 O10 2.842(2) . ?
Pb2 O11 2.975(2) . ?
Pb2 O8 3.059(2) . ?
Pb2 O7 3.102(3) . ?
O7 N11 1.241(4) . ?
O8 N11 1.247(3) . ?
O9 N11 1.264(3) . ?
O10 N12 1.250(3) . ?
O11 N12 1.266(3) . ?
O12 N12 1.223(4) . ?
N7 C18 1.489(4) . ?
N7 C27 1.495(4) . ?
N7 C28 1.495(3) . ?
N8 C20 1.483(4) . ?
N8 C19 1.488(4) . ?
N8 H8N 0.852(17) . ?
N9 C23 1.476(4) . ?
N9 C22 1.487(4) . ?
N9 H9N 0.850(18) . ?
N10 C24 1.473(4) . ?
N10 C25 1.483(4) . ?
N10 H10N 0.77(3) . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.513(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.512(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.391(4) . ?
C29 C34 1.396(4) . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

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
N4 Pb1 N2 80.18(9) . . ?
N4 Pb1 N3 79.33(9) . . ?
N2 Pb1 N3 71.12(9) . . ?
N4 Pb1 N1 70.49(8) . . ?
N2 Pb1 N1 77.78(8) . . ?
N3 Pb1 N1 139.68(8) . . ?
N4 Pb1 O4 155.58(8) . . ?
N2 Pb1 O4 79.85(9) . . ?
N3 Pb1 O4 81.02(9) . . ?
N1 Pb1 O4 118.33(9) . . ?
N4 Pb1 O1 95.59(8) . . ?
N2 Pb1 O1 150.09(8) . . ?
N3 Pb1 O1 78.99(8) . . ?
N1 Pb1 O1 128.97(7) . . ?
O4 Pb1 O1 94.73(9) . . ?
N4 Pb1 O2 74.53(8) . . ?
N2 Pb1 O2 153.55(8) . . ?
N3 Pb1 O2 110.90(8) . . ?
N1 Pb1 O2 86.48(7) . . ?
O4 Pb1 O2 126.56(8) . . ?
O1 Pb1 O2 42.89(7) . . ?
N4 Pb1 O5 149.95(8) . . ?
N2 Pb1 O5 88.69(8) . . ?
N3 Pb1 O5 123.33(9) . . ?
N1 Pb1 O5 79.92(7) . . ?
O4 Pb1 O5 42.83(8) . . ?
O1 Pb1 O5 107.34(7) . . ?
O2 Pb1 O5 109.52(7) . . ?
N6 O1 Pb1 102.32(18) . . ?
N6 O2 Pb1 92.09(18) . . ?
N5 O4 Pb1 99.36(19) . . ?
N5 O5 Pb1 88.00(18) . . ?
C10 N1 C1 112.8(2) . . ?
C10 N1 C11 113.1(2) . . ?
C1 N1 C11 110.2(2) . . ?
C10 N1 Pb1 108.47(17) . . ?
C1 N1 Pb1 116.00(18) . . ?
C11 N1 Pb1 95.17(16) . . ?
C4 N2 C3 113.6(2) . . ?
C4 N2 Pb1 104.38(17) . . ?
C3 N2 Pb1 113.12(17) . . ?
C4 N2 H2N 107(3) . . ?
C3 N2 H2N 109(3) . . ?
Pb1 N2 H2N 109(2) . . ?
C5 N3 C6 113.6(3) . . ?
C5 N3 Pb1 111.42(19) . . ?
C6 N3 Pb1 116.2(2) . . ?
C5 N3 H3N 108(3) . . ?
C6 N3 H3N 104(3) . . ?
Pb1 N3 H3N 103(3) . . ?
C8 N4 C9 112.9(2) . . ?
C8 N4 Pb1 113.5(2) . . ?
C9 N4 Pb1 108.19(18) . . ?
C8 N4 H4N 109(2) . . ?
C9 N4 H4N 109(2) . . ?
Pb1 N4 H4N 104(2) . . ?
O4 N5 O6 120.1(3) . . ?
O4 N5 O5 119.5(3) . . ?
O6 N5 O5 120.3(3) . . ?
O3 N6 O2 120.6(3) . . ?
O3 N6 O1 120.5(3) . . ?
O2 N6 O1 118.8(3) . . ?
N1 C1 C2 116.2(3) . . ?
N1 C1 H1A 108.2 . . ?
C2 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
N2 C3 C2 113.2(2) . . ?
N2 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C5 109.3(2) . . ?
N2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C4 111.4(2) . . ?
N3 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C7 115.0(3) . . ?
N3 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 H7A 107.8 . . ?
C8 C7 H7A 107.8 . . ?
C6 C7 H7B 107.8 . . ?
C8 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
N4 C8 C7 113.4(3) . . ?
N4 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N4 C9 C10 110.6(2) . . ?
N4 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C9 112.1(3) . . ?
N1 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N1 C11 C12 118.5(2) . . ?
N1 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
N1 C11 H11B 107.7 . . ?
C12 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 C11 120.7(3) . . ?
C13 C12 C11 121.0(3) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.2(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N8 Pb2 N10 81.33(9) . . ?
N8 Pb2 N9 77.79(8) . . ?
N10 Pb2 N9 70.33(8) . . ?
N8 Pb2 N7 70.61(8) . . ?
N10 Pb2 N7 78.24(8) . . ?
N9 Pb2 N7 138.14(7) . . ?
N8 Pb2 O10 87.48(8) . . ?
N10 Pb2 O10 145.70(7) . . ?
N9 Pb2 O10 75.64(7) . . ?
N7 Pb2 O10 128.04(7) . . ?
N8 Pb2 O11 74.22(8) . . ?
N10 Pb2 O11 153.67(8) . . ?
N9 Pb2 O11 112.80(7) . . ?
N7 Pb2 O11 84.49(7) . . ?
O10 Pb2 O11 43.78(6) . . ?
N8 Pb2 O8 143.24(7) . . ?
N10 Pb2 O8 86.66(8) . . ?
N9 Pb2 O8 129.99(7) . . ?
N7 Pb2 O8 72.97(7) . . ?
O10 Pb2 O8 119.62(7) . . ?
O11 Pb2 O8 107.20(7) . . ?
N8 Pb2 O7 156.52(8) . . ?
N10 Pb2 O7 75.69(9) . . ?
N9 Pb2 O7 89.87(8) . . ?
N7 Pb2 O7 108.68(8) . . ?
O10 Pb2 O7 108.94(8) . . ?
O11 Pb2 O7 129.24(7) . . ?
O8 Pb2 O7 40.66(6) . . ?
N11 O7 Pb2 95.2(2) . . ?
N11 O8 Pb2 97.17(17) . . ?
N12 O10 Pb2 101.82(17) . . ?
N12 O11 Pb2 94.86(18) . . ?
C18 N7 C27 111.8(2) . . ?
C18 N7 C28 112.5(2) . . ?
C27 N7 C28 109.4(2) . . ?
C18 N7 Pb2 108.11(16) . . ?
C27 N7 Pb2 115.67(17) . . ?
C28 N7 Pb2 98.78(15) . . ?
C20 N8 C19 112.9(2) . . ?
C20 N8 Pb2 114.36(17) . . ?
C19 N8 Pb2 107.66(17) . . ?
C20 N8 H8N 108(2) . . ?
C19 N8 H8N 106(2) . . ?
Pb2 N8 H8N 108(2) . . ?
C23 N9 C22 113.6(2) . . ?
C23 N9 Pb2 110.94(17) . . ?
C22 N9 Pb2 117.79(18) . . ?
C23 N9 H9N 109(2) . . ?
C22 N9 H9N 108(2) . . ?
Pb2 N9 H9N 96(2) . . ?
C24 N10 C25 113.5(2) . . ?
C24 N10 Pb2 104.97(17) . . ?
C25 N10 Pb2 114.04(18) . . ?
C24 N10 H10N 97(3) . . ?
C25 N10 H10N 111(3) . . ?
Pb2 N10 H10N 115(3) . . ?
O7 N11 O8 118.7(3) . . ?
O7 N11 O9 121.0(3) . . ?
O8 N11 O9 120.2(3) . . ?
O12 N12 O10 120.4(3) . . ?
O12 N12 O11 120.2(3) . . ?
O10 N12 O11 119.4(3) . . ?
N7 C18 C19 111.7(2) . . ?
N7 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N7 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N8 C19 C18 110.5(2) . . ?
N8 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N8 C20 C21 112.3(3) . . ?
N8 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N8 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 116.8(2) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N9 C22 C21 115.3(2) . . ?
N9 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
N9 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N9 C23 C24 110.9(2) . . ?
N9 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
N10 C24 C23 109.8(2) . . ?
N10 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N10 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N10 C25 C26 111.7(3) . . ?
N10 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N10 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 117.4(2) . . ?
C27 C26 H26A 108.0 . . ?
C25 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C25 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
N7 C27 C26 116.8(2) . . ?
N7 C27 H27A 108.1 . . ?
C26 C27 H27A 108.1 . . ?
N7 C27 H27B 108.1 . . ?
C26 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
N7 C28 C29 117.4(2) . . ?
N7 C28 H28A 107.9 . . ?
C29 C28 H28A 107.9 . . ?
N7 C28 H28B 107.9 . . ?
C29 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 C28 120.3(3) . . ?
C34 C29 C28 121.4(3) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.2(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?

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
N4 Pb1 O1 N6 -71.1(2) . . . . ?
N2 Pb1 O1 N6 -151.13(19) . . . . ?
N3 Pb1 O1 N6 -149.1(2) . . . . ?
N1 Pb1 O1 N6 -1.8(2) . . . . ?
O4 Pb1 O1 N6 131.0(2) . . . . ?
O2 Pb1 O1 N6 -11.06(18) . . . . ?
O5 Pb1 O1 N6 89.2(2) . . . . ?
N4 Pb1 O2 N6 127.4(2) . . . . ?
N2 Pb1 O2 N6 145.0(2) . . . . ?
N3 Pb1 O2 N6 55.5(2) . . . . ?
N1 Pb1 O2 N6 -161.9(2) . . . . ?
O4 Pb1 O2 N6 -38.8(2) . . . . ?
O1 Pb1 O2 N6 10.89(17) . . . . ?
O5 Pb1 O2 N6 -83.9(2) . . . . ?
N4 Pb1 O4 N5 152.2(2) . . . . ?
N2 Pb1 O4 N5 116.6(2) . . . . ?
N3 Pb1 O4 N5 -171.1(3) . . . . ?
N1 Pb1 O4 N5 46.5(3) . . . . ?
O1 Pb1 O4 N5 -93.1(2) . . . . ?
O2 Pb1 O4 N5 -61.7(3) . . . . ?
O5 Pb1 O4 N5 17.5(2) . . . . ?
N4 Pb1 O5 N5 -161.22(18) . . . . ?
N2 Pb1 O5 N5 -93.55(19) . . . . ?
N3 Pb1 O5 N5 -27.3(2) . . . . ?
N1 Pb1 O5 N5 -171.38(19) . . . . ?
O4 Pb1 O5 N5 -17.13(18) . . . . ?
O1 Pb1 O5 N5 60.76(19) . . . . ?
O2 Pb1 O5 N5 106.04(18) . . . . ?
N4 Pb1 N1 C10 0.69(17) . . . . ?
N2 Pb1 N1 C10 84.47(18) . . . . ?
N3 Pb1 N1 C10 44.5(2) . . . . ?
O4 Pb1 N1 C10 155.71(17) . . . . ?
O1 Pb1 N1 C10 -80.47(19) . . . . ?
O2 Pb1 N1 C10 -74.14(18) . . . . ?
O5 Pb1 N1 C10 175.31(18) . . . . ?
N4 Pb1 N1 C1 -127.4(2) . . . . ?
N2 Pb1 N1 C1 -43.62(19) . . . . ?
N3 Pb1 N1 C1 -83.6(2) . . . . ?
O4 Pb1 N1 C1 27.6(2) . . . . ?
O1 Pb1 N1 C1 151.44(18) . . . . ?
O2 Pb1 N1 C1 157.77(19) . . . . ?
O5 Pb1 N1 C1 47.22(19) . . . . ?
N4 Pb1 N1 C11 117.12(18) . . . . ?
N2 Pb1 N1 C11 -159.10(18) . . . . ?
N3 Pb1 N1 C11 160.98(16) . . . . ?
O4 Pb1 N1 C11 -87.86(17) . . . . ?
O1 Pb1 N1 C11 36.0(2) . . . . ?
O2 Pb1 N1 C11 42.30(16) . . . . ?
O5 Pb1 N1 C11 -68.25(16) . . . . ?
N4 Pb1 N2 C4 -113.42(18) . . . . ?
N3 Pb1 N2 C4 -31.44(17) . . . . ?
N1 Pb1 N2 C4 174.60(19) . . . . ?
O4 Pb1 N2 C4 52.46(18) . . . . ?
O1 Pb1 N2 C4 -29.3(3) . . . . ?
O2 Pb1 N2 C4 -130.58(19) . . . . ?
O5 Pb1 N2 C4 94.62(18) . . . . ?
N4 Pb1 N2 C3 122.6(2) . . . . ?
N3 Pb1 N2 C3 -155.5(2) . . . . ?
N1 Pb1 N2 C3 50.58(19) . . . . ?
O4 Pb1 N2 C3 -71.6(2) . . . . ?
O1 Pb1 N2 C3 -153.33(18) . . . . ?
O2 Pb1 N2 C3 105.4(2) . . . . ?
O5 Pb1 N2 C3 -29.39(19) . . . . ?
N4 Pb1 N3 C5 85.1(2) . . . . ?
N2 Pb1 N3 C5 2.0(2) . . . . ?
N1 Pb1 N3 C5 43.5(3) . . . . ?
O4 Pb1 N3 C5 -80.3(2) . . . . ?
O1 Pb1 N3 C5 -177.0(2) . . . . ?
O2 Pb1 N3 C5 153.9(2) . . . . ?
O5 Pb1 N3 C5 -73.3(2) . . . . ?
N4 Pb1 N3 C6 -47.1(2) . . . . ?
N2 Pb1 N3 C6 -130.2(2) . . . . ?
N1 Pb1 N3 C6 -88.7(2) . . . . ?
O4 Pb1 N3 C6 147.5(2) . . . . ?
O1 Pb1 N3 C6 50.8(2) . . . . ?
O2 Pb1 N3 C6 21.7(3) . . . . ?
O5 Pb1 N3 C6 154.5(2) . . . . ?
N2 Pb1 N4 C8 123.8(2) . . . . ?
N3 Pb1 N4 C8 51.3(2) . . . . ?
N1 Pb1 N4 C8 -155.8(2) . . . . ?
O4 Pb1 N4 C8 88.2(3) . . . . ?
O1 Pb1 N4 C8 -26.4(2) . . . . ?
O2 Pb1 N4 C8 -64.1(2) . . . . ?
O5 Pb1 N4 C8 -166.45(18) . . . . ?
N2 Pb1 N4 C9 -110.2(2) . . . . ?
N3 Pb1 N4 C9 177.4(2) . . . . ?
N1 Pb1 N4 C9 -29.78(18) . . . . ?
O4 Pb1 N4 C9 -145.7(2) . . . . ?
O1 Pb1 N4 C9 99.69(19) . . . . ?
O2 Pb1 N4 C9 61.97(19) . . . . ?
O5 Pb1 N4 C9 -40.4(3) . . . . ?
Pb1 O4 N5 O6 142.9(2) . . . . ?
Pb1 O4 N5 O5 -34.9(3) . . . . ?
Pb1 O5 N5 O4 31.4(3) . . . . ?
Pb1 O5 N5 O6 -146.4(3) . . . . ?
Pb1 O2 N6 O3 161.4(3) . . . . ?
Pb1 O2 N6 O1 -19.3(3) . . . . ?
Pb1 O1 N6 O3 -159.4(3) . . . . ?
Pb1 O1 N6 O2 21.3(3) . . . . ?
C10 N1 C1 C2 -68.8(3) . . . . ?
C11 N1 C1 C2 163.8(3) . . . . ?
Pb1 N1 C1 C2 57.1(3) . . . . ?
N1 C1 C2 C3 -67.2(4) . . . . ?
C4 N2 C3 C2 166.0(2) . . . . ?
Pb1 N2 C3 C2 -75.3(3) . . . . ?
C1 C2 C3 N2 77.1(4) . . . . ?
C3 N2 C4 C5 -177.1(2) . . . . ?
Pb1 N2 C4 C5 59.2(2) . . . . ?
C6 N3 C5 C4 161.8(3) . . . . ?
Pb1 N3 C5 C4 28.3(3) . . . . ?
N2 C4 C5 N3 -61.4(3) . . . . ?
C5 N3 C6 C7 -71.0(4) . . . . ?
Pb1 N3 C6 C7 60.2(3) . . . . ?
N3 C6 C7 C8 -66.0(4) . . . . ?
C9 N4 C8 C7 165.2(3) . . . . ?
Pb1 N4 C8 C7 -71.3(3) . . . . ?
C6 C7 C8 N4 72.5(4) . . . . ?
C8 N4 C9 C10 -175.3(3) . . . . ?
Pb1 N4 C9 C10 58.3(3) . . . . ?
C1 N1 C10 C9 158.4(2) . . . . ?
C11 N1 C10 C9 -75.8(3) . . . . ?
Pb1 N1 C10 C9 28.5(3) . . . . ?
N4 C9 C10 N1 -59.9(3) . . . . ?
C10 N1 C11 C12 -69.8(3) . . . . ?
C1 N1 C11 C12 57.4(3) . . . . ?
Pb1 N1 C11 C12 177.6(2) . . . . ?
N1 C11 C12 C17 -98.8(3) . . . . ?
N1 C11 C12 C13 86.0(4) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 175.1(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C13 C12 C17 C16 -0.2(5) . . . . ?
C11 C12 C17 C16 -175.6(3) . . . . ?
C15 C16 C17 C12 0.6(5) . . . . ?
N8 Pb2 O7 N11 -129.5(2) . . . . ?
N10 Pb2 O7 N11 -117.4(2) . . . . ?
N9 Pb2 O7 N11 172.9(2) . . . . ?
N7 Pb2 O7 N11 -45.4(2) . . . . ?
O10 Pb2 O7 N11 98.1(2) . . . . ?
O11 Pb2 O7 N11 53.0(2) . . . . ?
O8 Pb2 O7 N11 -15.61(17) . . . . ?
N8 Pb2 O8 N11 158.11(17) . . . . ?
N10 Pb2 O8 N11 87.42(18) . . . . ?
N9 Pb2 O8 N11 26.7(2) . . . . ?
N7 Pb2 O8 N11 166.13(18) . . . . ?
O10 Pb2 O8 N11 -69.31(18) . . . . ?
O11 Pb2 O8 N11 -115.40(17) . . . . ?
O7 Pb2 O8 N11 15.59(17) . . . . ?
N8 Pb2 O10 N12 71.85(19) . . . . ?
N10 Pb2 O10 N12 142.45(18) . . . . ?
N9 Pb2 O10 N12 149.89(19) . . . . ?
N7 Pb2 O10 N12 9.0(2) . . . . ?
O11 Pb2 O10 N12 2.19(16) . . . . ?
O8 Pb2 O10 N12 -81.97(19) . . . . ?
O7 Pb2 O10 N12 -125.29(18) . . . . ?
N8 Pb2 O11 N12 -105.36(18) . . . . ?
N10 Pb2 O11 N12 -127.8(2) . . . . ?
N9 Pb2 O11 N12 -36.28(19) . . . . ?
N7 Pb2 O11 N12 -176.73(18) . . . . ?
O10 Pb2 O11 N12 -2.12(16) . . . . ?
O8 Pb2 O11 N12 113.02(17) . . . . ?
O7 Pb2 O11 N12 73.60(19) . . . . ?
N8 Pb2 N7 C18 -0.20(17) . . . . ?
N10 Pb2 N7 C18 -85.04(18) . . . . ?
N9 Pb2 N7 C18 -43.4(2) . . . . ?
O10 Pb2 N7 C18 70.25(18) . . . . ?
O11 Pb2 N7 C18 74.99(17) . . . . ?
O8 Pb2 N7 C18 -175.12(18) . . . . ?
O7 Pb2 N7 C18 -155.35(17) . . . . ?
N8 Pb2 N7 C27 126.01(19) . . . . ?
N10 Pb2 N7 C27 41.17(18) . . . . ?
N9 Pb2 N7 C27 82.8(2) . . . . ?
O10 Pb2 N7 C27 -163.53(16) . . . . ?
O11 Pb2 N7 C27 -158.80(19) . . . . ?
O8 Pb2 N7 C27 -48.91(18) . . . . ?
O7 Pb2 N7 C27 -29.14(19) . . . . ?
N8 Pb2 N7 C28 -117.40(17) . . . . ?
N10 Pb2 N7 C28 157.76(17) . . . . ?
N9 Pb2 N7 C28 -160.61(15) . . . . ?
O10 Pb2 N7 C28 -46.95(18) . . . . ?
O11 Pb2 N7 C28 -42.22(16) . . . . ?
O8 Pb2 N7 C28 67.67(16) . . . . ?
O7 Pb2 N7 C28 87.44(17) . . . . ?
N10 Pb2 N8 C20 -123.3(2) . . . . ?
N9 Pb2 N8 C20 -51.69(19) . . . . ?
N7 Pb2 N8 C20 156.2(2) . . . . ?
O10 Pb2 N8 C20 24.16(19) . . . . ?
O11 Pb2 N8 C20 66.55(19) . . . . ?
O8 Pb2 N8 C20 164.31(16) . . . . ?
O7 Pb2 N8 C20 -111.4(2) . . . . ?
N10 Pb2 N8 C19 110.37(18) . . . . ?
N9 Pb2 N8 C19 -178.01(19) . . . . ?
N7 Pb2 N8 C19 29.86(17) . . . . ?
O10 Pb2 N8 C19 -102.16(18) . . . . ?
O11 Pb2 N8 C19 -59.78(17) . . . . ?
O8 Pb2 N8 C19 38.0(2) . . . . ?
O7 Pb2 N8 C19 122.2(2) . . . . ?
N8 Pb2 N9 C23 -88.4(2) . . . . ?
N10 Pb2 N9 C23 -3.39(19) . . . . ?
N7 Pb2 N9 C23 -47.1(2) . . . . ?
O10 Pb2 N9 C23 -178.9(2) . . . . ?
O11 Pb2 N9 C23 -155.31(18) . . . . ?
O8 Pb2 N9 C23 64.2(2) . . . . ?
O7 Pb2 N9 C23 71.4(2) . . . . ?
N8 Pb2 N9 C22 44.9(2) . . . . ?
N10 Pb2 N9 C22 130.0(2) . . . . ?
N7 Pb2 N9 C22 86.3(2) . . . . ?
O10 Pb2 N9 C22 -45.59(19) . . . . ?
O11 Pb2 N9 C22 -22.0(2) . . . . ?
O8 Pb2 N9 C22 -162.41(18) . . . . ?
O7 Pb2 N9 C22 -155.2(2) . . . . ?
N8 Pb2 N10 C24 112.73(19) . . . . ?
N9 Pb2 N10 C24 32.68(18) . . . . ?
N7 Pb2 N10 C24 -175.4(2) . . . . ?
O10 Pb2 N10 C24 40.3(3) . . . . ?
O11 Pb2 N10 C24 134.54(19) . . . . ?
O8 Pb2 N10 C24 -102.12(18) . . . . ?
O7 Pb2 N10 C24 -62.41(18) . . . . ?
N8 Pb2 N10 C25 -122.4(2) . . . . ?
N9 Pb2 N10 C25 157.5(2) . . . . ?
N7 Pb2 N10 C25 -50.54(19) . . . . ?
O10 Pb2 N10 C25 165.20(17) . . . . ?
O11 Pb2 N10 C25 -100.6(2) . . . . ?
O8 Pb2 N10 C25 22.75(19) . . . . ?
O7 Pb2 N10 C25 62.5(2) . . . . ?
Pb2 O7 N11 O8 29.4(3) . . . . ?
Pb2 O7 N11 O9 -148.5(3) . . . . ?
Pb2 O8 N11 O7 -29.9(3) . . . . ?
Pb2 O8 N11 O9 147.9(2) . . . . ?
Pb2 O10 N12 O12 176.3(3) . . . . ?
Pb2 O10 N12 O11 -4.1(3) . . . . ?
Pb2 O11 N12 O12 -176.6(3) . . . . ?
Pb2 O11 N12 O10 3.8(3) . . . . ?
C27 N7 C18 C19 -158.0(2) . . . . ?
C28 N7 C18 C19 78.5(3) . . . . ?
Pb2 N7 C18 C19 -29.5(3) . . . . ?
C20 N8 C19 C18 173.5(2) . . . . ?
Pb2 N8 C19 C18 -59.3(2) . . . . ?
N7 C18 C19 N8 61.5(3) . . . . ?
C19 N8 C20 C21 -161.8(2) . . . . ?
Pb2 N8 C20 C21 74.7(3) . . . . ?
N8 C20 C21 C22 -74.8(3) . . . . ?
C23 N9 C22 C21 74.3(3) . . . . ?
Pb2 N9 C22 C21 -57.9(3) . . . . ?
C20 C21 C22 N9 65.6(4) . . . . ?
C22 N9 C23 C24 -161.9(2) . . . . ?
Pb2 N9 C23 C24 -26.5(3) . . . . ?
C25 N10 C24 C23 173.6(2) . . . . ?
Pb2 N10 C24 C23 -61.2(3) . . . . ?
N9 C23 C24 N10 61.0(3) . . . . ?
C24 N10 C25 C26 -164.1(2) . . . . ?
Pb2 N10 C25 C26 75.7(3) . . . . ?
N10 C25 C26 C27 -78.3(3) . . . . ?
C18 N7 C27 C26 69.3(3) . . . . ?
C28 N7 C27 C26 -165.5(2) . . . . ?
Pb2 N7 C27 C26 -55.0(3) . . . . ?
C25 C26 C27 N7 68.0(4) . . . . ?
C18 N7 C28 C29 76.1(3) . . . . ?
C27 N7 C28 C29 -48.8(3) . . . . ?
Pb2 N7 C28 C29 -170.1(2) . . . . ?
N7 C28 C29 C30 95.8(3) . . . . ?
N7 C28 C29 C34 -85.3(3) . . . . ?
C34 C29 C30 C31 0.9(4) . . . . ?
C28 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C30 C29 C34 C33 -1.1(4) . . . . ?
C28 C29 C34 C33 -180.0(3) . . . . ?
C32 C33 C34 C29 0.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.896
_diffrn_reflns_theta_full        28.10
_diffrn_measured_fraction_theta_full 0.896
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.093

#===END

data_lfl53
_database_code_CSD               200930

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H38 Cd N6 O6.50'
_chemical_formula_weight         633.01

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.537(6)
_cell_length_b                   11.146(7)
_cell_length_c                   13.097(8)
_cell_angle_alpha                94.789(11)
_cell_angle_beta                 93.115(11)
_cell_angle_gamma                93.292(11)
_cell_volume                     1382.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    973
_cell_measurement_theta_min      2.513
_cell_measurement_theta_max      28.194

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, 1996)
;

_diffrn_crystal_treatment        
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         192
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.01
_diffrn_reflns_number            13482
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.20
_reflns_number_total             6350
_reflns_number_gt                5702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_publication_material  ?

_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^)+(0.0200P)^2^+0.5000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6350
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_restrained_S_all      1.369
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.623711(17) 0.289955(14) 0.116199(13) 0.02460(6) Uani 1 1 d . . .
O1 O 0.41957(18) 0.32659(15) 0.01507(16) 0.0428(5) Uani 1 1 d . . .
O2 O 0.42270(18) 0.14639(14) 0.06194(13) 0.0342(4) Uani 1 1 d . . .
O3 O 0.23633(18) 0.20146(16) -0.02008(15) 0.0419(4) Uani 1 1 d . . .
N1 N 0.7202(2) 0.15002(16) 0.21649(14) 0.0264(4) Uani 1 1 d . . .
N2 N 0.77117(19) 0.25146(16) -0.02061(14) 0.0234(4) Uani 1 1 d . . .
N3 N 0.7078(2) 0.48030(17) 0.09023(18) 0.0305(5) Uani 1 1 d . . .
H3N H 0.646(3) 0.507(2) 0.0522(19) 0.026(7) Uiso 1 1 d . . .
N4 N 0.5384(3) 0.35348(19) 0.27180(18) 0.0373(5) Uani 1 1 d . . .
H4N H 0.453(3) 0.353(2) 0.260(2) 0.034(8) Uiso 1 1 d . . .
N5 N 0.3553(2) 0.22357(18) 0.01839(15) 0.0297(4) Uiso 1 1 d . . .
C1 C 0.8708(2) 0.1411(2) 0.19347(18) 0.0291(5) Uani 1 1 d . . .
H1A H 0.9128 0.0837 0.2382 0.035 Uiso 1 1 calc R . .
H1B H 0.9207 0.2211 0.2116 0.035 Uiso 1 1 calc R . .
C2 C 0.8969(2) 0.1006(2) 0.08230(18) 0.0280(5) Uani 1 1 d . . .
H2A H 0.9857 0.0588 0.0816 0.034 Uiso 1 1 calc R . .
H2B H 0.8200 0.0409 0.0555 0.034 Uiso 1 1 calc R . .
C3 C 0.9064(2) 0.1997(2) 0.00899(18) 0.0257(5) Uani 1 1 d . . .
H3A H 0.9720 0.2659 0.0412 0.031 Uiso 1 1 calc R . .
H3B H 0.9480 0.1667 -0.0543 0.031 Uiso 1 1 calc R . .
C4 C 0.8007(3) 0.3723(2) -0.05840(19) 0.0293(5) Uani 1 1 d . . .
H4A H 0.7183 0.3932 -0.1011 0.035 Uiso 1 1 calc R . .
H4B H 0.8821 0.3691 -0.1021 0.035 Uiso 1 1 calc R . .
C5 C 0.8323(3) 0.4696(2) 0.02926(19) 0.0309(5) Uani 1 1 d . . .
H5A H 0.9134 0.4486 0.0733 0.037 Uiso 1 1 calc R . .
H5B H 0.8569 0.5476 0.0017 0.037 Uiso 1 1 calc R . .
C6 C 0.7317(3) 0.5653(2) 0.1831(2) 0.0382(6) Uani 1 1 d . . .
H6A H 0.7584 0.6468 0.1630 0.046 Uiso 1 1 calc R . .
H6B H 0.8102 0.5394 0.2270 0.046 Uiso 1 1 calc R . .
C7 C 0.5995(3) 0.5702(2) 0.2438(2) 0.0451(7) Uani 1 1 d . . .
H7A H 0.5988 0.6511 0.2812 0.054 Uiso 1 1 calc R . .
H7B H 0.5160 0.5600 0.1949 0.054 Uiso 1 1 calc R . .
C8 C 0.5870(3) 0.4756(2) 0.3202(2) 0.0484(8) Uani 1 1 d . . .
H8A H 0.6798 0.4708 0.3568 0.058 Uiso 1 1 calc R . .
H8B H 0.5200 0.5014 0.3717 0.058 Uiso 1 1 calc R . .
C9 C 0.5677(3) 0.2575(2) 0.3389(2) 0.0415(7) Uani 1 1 d . . .
H9A H 0.4946 0.1905 0.3248 0.050 Uiso 1 1 calc R . .
H9B H 0.5641 0.2893 0.4115 0.050 Uiso 1 1 calc R . .
C10 C 0.7112(3) 0.2102(2) 0.32189(18) 0.0368(6) Uani 1 1 d . . .
H10A H 0.7835 0.2781 0.3332 0.044 Uiso 1 1 calc R . .
H10B H 0.7320 0.1519 0.3729 0.044 Uiso 1 1 calc R . .
C11 C 0.6394(2) 0.0292(2) 0.20447(17) 0.0271(5) Uani 1 1 d . . .
H11A H 0.6568 -0.0111 0.1365 0.033 Uiso 1 1 calc R . .
H11B H 0.5377 0.0429 0.2046 0.033 Uiso 1 1 calc R . .
C12 C 0.6736(3) -0.0554(2) 0.28518(18) 0.0291(5) Uani 1 1 d . . .
C13 C 0.5817(3) -0.0700(2) 0.36246(19) 0.0376(6) Uani 1 1 d . . .
H13 H 0.4977 -0.0281 0.3626 0.045 Uiso 1 1 calc R . .
C14 C 0.6103(4) -0.1447(3) 0.4394(2) 0.0529(8) Uani 1 1 d . . .
H14 H 0.5457 -0.1538 0.4914 0.063 Uiso 1 1 calc R . .
C15 C 0.7303(4) -0.2051(3) 0.4409(2) 0.0582(9) Uani 1 1 d . . .
H15 H 0.7505 -0.2548 0.4947 0.070 Uiso 1 1 calc R . .
C16 C 0.8230(3) -0.1938(3) 0.3640(3) 0.0519(8) Uani 1 1 d . . .
H16 H 0.9064 -0.2364 0.3647 0.062 Uiso 1 1 calc R . .
C17 C 0.7945(3) -0.1204(2) 0.2858(2) 0.0384(6) Uani 1 1 d . . .
H17 H 0.8575 -0.1144 0.2324 0.046 Uiso 1 1 calc R . .
C18 C 0.6818(2) 0.1692(2) -0.09797(17) 0.0270(5) Uani 1 1 d . . .
H18A H 0.5925 0.2078 -0.1114 0.032 Uiso 1 1 calc R . .
H18B H 0.6580 0.0938 -0.0659 0.032 Uiso 1 1 calc R . .
C19 C 0.7412(2) 0.1347(2) -0.20053(18) 0.0300(5) Uani 1 1 d . . .
C20 C 0.7760(3) 0.0166(2) -0.22448(19) 0.0335(5) Uani 1 1 d . . .
H20 H 0.7708 -0.0395 -0.1738 0.040 Uiso 1 1 calc R . .
C21 C 0.8183(3) -0.0205(3) -0.3212(2) 0.0426(7) Uani 1 1 d . . .
H21 H 0.8406 -0.1018 -0.3367 0.051 Uiso 1 1 calc R . .
C22 C 0.8278(3) 0.0611(3) -0.3951(2) 0.0477(7) Uani 1 1 d . . .
H22 H 0.8572 0.0360 -0.4613 0.057 Uiso 1 1 calc R . .
C23 C 0.7946(3) 0.1782(3) -0.3726(2) 0.0466(7) Uani 1 1 d . . .
H23 H 0.8020 0.2342 -0.4233 0.056 Uiso 1 1 calc R . .
C24 C 0.7505(3) 0.2156(3) -0.27652(19) 0.0377(6) Uani 1 1 d . . .
H24 H 0.7265 0.2966 -0.2622 0.045 Uiso 1 1 calc R . .
N6 N 0.1839(3) 0.3938(2) 0.24598(17) 0.0388(13) Uiso 0.50 1 d PG . .
O4 O 0.0645(3) 0.4146(3) 0.2160(3) 0.0535(11) Uiso 0.50 1 d PG . .
O5 O 0.2160(4) 0.2895(2) 0.2397(3) 0.0787(15) Uiso 0.50 1 d PG . .
O6 O 0.2737(3) 0.4773(3) 0.2649(4) 0.0691(13) Uiso 0.50 1 d PG . .
N7 N 0.1589(3) 0.3924(2) 0.26434(18) 0.039(2) Uiso 0.30 1 d PG . .
O7 O 0.2187(5) 0.3816(4) 0.3479(2) 0.060(2) Uiso 0.30 1 d PG . .
O8 O 0.0387(4) 0.4301(5) 0.2597(4) 0.043(2) Uiso 0.30 1 d PG . .
O9 O 0.2226(6) 0.3837(8) 0.1841(4) 0.073(3) Uiso 0.30 1 d PG . .
N8 N 0.1527(4) 0.4014(4) 0.2672(3) 0.056 Uiso 0.20 1 d PG . .
O10 O 0.2418(5) 0.4331(9) 0.3366(4) 0.046(2) Uiso 0.20 1 d PG . .
O11 O 0.1895(6) 0.3440(7) 0.1912(4) 0.048(3) Uiso 0.20 1 d PG . .
O12 O 0.0274(4) 0.4098(5) 0.2821(5) 0.040(3) Uiso 0.20 1 d PG . .
O13 O 0.1436(7) 0.5569(7) 0.5079(5) 0.102(2) Uiso 0.50 1 d P . .
H13A H 0.1683 0.5329 0.4494 0.153 Uiso 0.50 1 calc PR . .
C25 C 0.0142(14) 0.5527(9) 0.5073(10) 0.121(4) Uiso 0.50 1 d P . .
H25A H -0.0186 0.4895 0.5496 0.182 Uiso 0.50 1 calc PR . .
H25B H -0.0255 0.5346 0.4367 0.182 Uiso 0.50 1 calc PR . .
H25C H -0.0162 0.6307 0.5351 0.182 Uiso 0.50 1 calc PR . .

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
Cd1 0.02523(9) 0.01948(8) 0.02897(10) 0.00188(6) 0.00524(6) -0.00288(6)
O1 0.0315(10) 0.0218(8) 0.0745(14) 0.0099(9) -0.0044(9) -0.0055(7)
O2 0.0342(9) 0.0266(9) 0.0417(10) 0.0075(7) 0.0001(8) -0.0032(7)
O3 0.0265(9) 0.0367(10) 0.0601(13) -0.0003(9) -0.0053(8) -0.0052(7)
N1 0.0308(11) 0.0248(10) 0.0225(10) 0.0015(8) 0.0012(8) -0.0058(8)
N2 0.0245(10) 0.0200(9) 0.0253(10) 0.0033(7) 0.0018(8) -0.0032(7)
N3 0.0265(11) 0.0202(10) 0.0450(13) 0.0029(9) 0.0059(10) -0.0012(8)
N4 0.0392(14) 0.0289(11) 0.0427(13) -0.0067(9) 0.0145(11) -0.0066(10)
C1 0.0274(12) 0.0285(12) 0.0311(13) 0.0089(10) -0.0040(10) -0.0044(9)
C2 0.0257(12) 0.0229(11) 0.0358(13) 0.0047(9) 0.0027(10) 0.0019(9)
C3 0.0234(11) 0.0253(11) 0.0283(12) 0.0015(9) 0.0046(9) -0.0016(9)
C4 0.0285(12) 0.0255(12) 0.0351(13) 0.0106(10) 0.0051(10) -0.0031(9)
C5 0.0291(12) 0.0217(11) 0.0425(14) 0.0062(10) 0.0070(10) -0.0037(9)
C6 0.0380(15) 0.0226(12) 0.0528(17) -0.0032(11) 0.0097(12) -0.0041(10)
C7 0.0461(16) 0.0223(12) 0.066(2) -0.0111(12) 0.0200(14) -0.0017(11)
C8 0.0591(19) 0.0325(14) 0.0513(18) -0.0164(13) 0.0243(15) -0.0089(13)
C9 0.0566(18) 0.0364(14) 0.0300(14) -0.0054(11) 0.0162(12) -0.0119(12)
C10 0.0506(16) 0.0346(14) 0.0232(12) -0.0013(10) 0.0015(11) -0.0098(12)
C11 0.0305(12) 0.0261(11) 0.0239(12) 0.0027(9) 0.0025(9) -0.0066(9)
C12 0.0329(13) 0.0273(12) 0.0259(12) 0.0037(9) -0.0016(10) -0.0088(10)
C13 0.0426(15) 0.0395(14) 0.0301(13) 0.0056(11) 0.0050(11) -0.0083(12)
C14 0.075(2) 0.0543(19) 0.0296(15) 0.0125(13) 0.0066(14) -0.0143(17)
C15 0.080(2) 0.0514(19) 0.0413(17) 0.0211(14) -0.0210(17) -0.0158(17)
C16 0.0454(17) 0.0379(15) 0.070(2) 0.0135(15) -0.0202(16) -0.0058(13)
C17 0.0348(14) 0.0315(13) 0.0482(16) 0.0068(12) 0.0018(12) -0.0086(11)
C18 0.0252(12) 0.0285(12) 0.0264(12) 0.0029(9) 0.0017(9) -0.0057(9)
C19 0.0235(12) 0.0392(13) 0.0258(12) 0.0019(10) -0.0008(9) -0.0067(10)
C20 0.0283(13) 0.0414(14) 0.0292(13) -0.0003(11) -0.0016(10) -0.0023(10)
C21 0.0308(14) 0.0580(18) 0.0367(15) -0.0083(13) -0.0020(11) 0.0053(12)
C22 0.0337(15) 0.081(2) 0.0267(14) -0.0041(14) 0.0056(11) -0.0042(14)
C23 0.0433(16) 0.067(2) 0.0285(14) 0.0098(13) 0.0016(12) -0.0140(14)
C24 0.0379(15) 0.0445(15) 0.0296(13) 0.0065(11) -0.0003(11) -0.0086(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.283(2) . ?
Cd1 N4 2.307(2) . ?
Cd1 N1 2.320(2) . ?
Cd1 N2 2.364(2) . ?
Cd1 O1 2.369(2) . ?
Cd1 O2 2.460(2) . ?
O1 N5 1.275(3) . ?
O2 N5 1.259(3) . ?
O3 N5 1.219(3) . ?
N1 C1 1.490(3) . ?
N1 C10 1.493(3) . ?
N1 C11 1.504(3) . ?
N2 C3 1.489(3) . ?
N2 C4 1.491(3) . ?
N2 C18 1.502(3) . ?
N3 C5 1.471(3) . ?
N3 C6 1.477(3) . ?
N3 H3N 0.84(3) . ?
N4 C9 1.470(4) . ?
N4 C8 1.491(3) . ?
N4 H4N 0.82(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.509(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.388(3) . ?
C12 C17 1.397(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.514(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.391(4) . ?
C19 C24 1.401(3) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N6 O11 0.876(5) . ?
N6 O9 0.909(4) . ?
N6 O5 1.2169 . ?
N6 O4 1.2249 . ?
N6 O6 1.2284 . ?
N6 O10 1.311(5) . ?
N6 O7 1.3780 . ?
N6 O8 1.480(4) . ?
N6 O12 1.605(5) . ?
O4 O8 0.650(6) . ?
O4 O12 0.958(7) . ?
O4 N8 1.071(5) . ?
O4 N7 1.1237 . ?
O4 O11 1.501(5) . ?
O4 O9 1.633(5) . ?
O5 O11 0.949(7) . ?
O5 N7 1.3211 . ?
O5 O9 1.327(8) . ?
O5 N8 1.445(5) . ?
O5 O7 1.6779 . ?
O6 O10 1.143(9) . ?
O6 N8 1.394(6) . ?
O6 N7 1.4051 . ?
O6 O9 1.465(8) . ?
O6 O7 1.6691 . ?
N7 O11 1.120(4) . ?
N7 O7 1.2249 . ?
N7 O10 1.238(5) . ?
N7 O9 1.241(5) . ?
N7 O8 1.243(5) . ?
N7 O12 1.310(5) . ?
O7 O10 0.635(10) . ?
O7 N8 1.244(5) . ?
O8 N8 1.1513 . ?
O9 O11 0.5463 . ?
O9 N8 1.3132 . ?
N8 O11 1.2169 . ?
N8 O10 1.2249 . ?
N8 O12 1.2283 . ?
O13 C25 1.232(13) . ?
O13 H13A 0.8400 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N4 92.40(8) . . ?
N3 Cd1 N1 129.59(8) . . ?
N4 Cd1 N1 80.78(9) . . ?
N3 Cd1 N2 78.41(7) . . ?
N4 Cd1 N2 163.66(8) . . ?
N1 Cd1 N2 94.59(7) . . ?
N3 Cd1 O1 87.43(8) . . ?
N4 Cd1 O1 95.91(9) . . ?
N1 Cd1 O1 142.78(6) . . ?
N2 Cd1 O1 97.14(8) . . ?
N3 Cd1 O2 140.06(7) . . ?
N4 Cd1 O2 95.29(8) . . ?
N1 Cd1 O2 90.34(7) . . ?
N2 Cd1 O2 100.42(7) . . ?
O1 Cd1 O2 52.84(6) . . ?
N5 O1 Cd1 97.32(13) . . ?
N5 O2 Cd1 93.47(13) . . ?
C1 N1 C10 109.49(18) . . ?
C1 N1 C11 112.41(18) . . ?
C10 N1 C11 111.17(18) . . ?
C1 N1 Cd1 108.52(13) . . ?
C10 N1 Cd1 101.46(15) . . ?
C11 N1 Cd1 113.22(14) . . ?
C3 N2 C4 109.36(17) . . ?
C3 N2 C18 112.43(17) . . ?
C4 N2 C18 111.62(18) . . ?
C3 N2 Cd1 114.68(14) . . ?
C4 N2 Cd1 103.99(13) . . ?
C18 N2 Cd1 104.42(13) . . ?
C5 N3 C6 113.61(19) . . ?
C5 N3 Cd1 107.77(14) . . ?
C6 N3 Cd1 115.82(16) . . ?
C5 N3 H3N 106.2(18) . . ?
C6 N3 H3N 107.9(17) . . ?
Cd1 N3 H3N 104.8(17) . . ?
C9 N4 C8 112.5(2) . . ?
C9 N4 Cd1 105.10(16) . . ?
C8 N4 Cd1 118.34(16) . . ?
C9 N4 H4N 108(2) . . ?
C8 N4 H4N 107.2(19) . . ?
Cd1 N4 H4N 104.7(19) . . ?
O3 N5 O2 122.4(2) . . ?
O3 N5 O1 121.5(2) . . ?
O2 N5 O1 116.09(19) . . ?
N1 C1 C2 115.35(19) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 116.22(19) . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 C2 115.78(18) . . ?
N2 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
N2 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N2 C4 C5 111.87(19) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C4 109.31(19) . . ?
N3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N3 C6 C7 110.9(2) . . ?
N3 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 114.2(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N4 C8 C7 113.4(2) . . ?
N4 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N4 C9 C10 111.0(2) . . ?
N4 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 C9 112.5(2) . . ?
N1 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 C12 115.83(19) . . ?
N1 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
N1 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C17 118.1(2) . . ?
C13 C12 C11 119.2(2) . . ?
C17 C12 C11 122.8(2) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
N2 C18 C19 118.21(18) . . ?
N2 C18 H18A 107.8 . . ?
C19 C18 H18A 107.8 . . ?
N2 C18 H18B 107.8 . . ?
C19 C18 H18B 107.8 . . ?
H18A C18 H18B 107.1 . . ?
C20 C19 C24 118.2(2) . . ?
C20 C19 C18 119.6(2) . . ?
C24 C19 C18 121.9(2) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O11 N6 O9 35.58(17) . . ?
O11 N6 O5 50.8(5) . . ?
O9 N6 O5 75.7(5) . . ?
O11 N6 O4 89.6(4) . . ?
O9 N6 O4 98.8(4) . . ?
O5 N6 O4 118.1 . . ?
O11 N6 O6 119.2(6) . . ?
O9 N6 O6 85.2(6) . . ?
O5 N6 O6 121.0 . . ?
O4 N6 O6 119.8 . . ?
O11 N6 O10 145.8(5) . . ?
O9 N6 O10 130.3(5) . . ?
O5 N6 O10 101.1(4) . . ?
O4 N6 O10 123.9(3) . . ?
O6 N6 O10 53.4(4) . . ?
O11 N6 O7 130.9(5) . . ?
O9 N6 O7 139.1(4) . . ?
O5 N6 O7 80.3 . . ?
O4 N6 O7 121.8 . . ?
O6 N6 O7 79.4 . . ?
O10 N6 O7 27.2(5) . . ?
O11 N6 O8 112.5(4) . . ?
O9 N6 O8 124.1(4) . . ?
O5 N6 O8 123.6(3) . . ?
O4 N6 O8 25.7(3) . . ?
O6 N6 O8 113.4(3) . . ?
O10 N6 O8 99.3(3) . . ?
O7 N6 O8 96.7(3) . . ?
O11 N6 O12 115.0(5) . . ?
O9 N6 O12 134.7(4) . . ?
O5 N6 O12 113.4(3) . . ?
O4 N6 O12 36.5(3) . . ?
O6 N6 O12 119.3(3) . . ?
O10 N6 O12 92.9(2) . . ?
O7 N6 O12 85.3(3) . . ?
O8 N6 O12 14.2 . . ?
O8 O4 O12 18.7(3) . . ?
O8 O4 N8 79.9(5) . . ?
O12 O4 N8 74.3(4) . . ?
O8 O4 N7 84.5(5) . . ?
O12 O4 N7 77.6(4) . . ?
N8 O4 N7 5.9(2) . . ?
O8 O4 N6 99.7(5) . . ?
O12 O4 N6 93.9(4) . . ?
N8 O4 N6 19.9(2) . . ?
N7 O4 N6 16.3 . . ?
O8 O4 O11 130.7(6) . . ?
O12 O4 O11 118.2(5) . . ?
N8 O4 O11 53.4(2) . . ?
N7 O4 O11 47.9(2) . . ?
N6 O4 O11 35.7(2) . . ?
O8 O4 O9 132.6(5) . . ?
O12 O4 O9 126.7(4) . . ?
N8 O4 O9 53.3(2) . . ?
N7 O4 O9 49.4(2) . . ?
N6 O4 O9 33.4(2) . . ?
O11 O4 O9 19.49(7) . . ?
O11 O5 N6 45.6(3) . . ?
O11 O5 N7 56.3(2) . . ?
N6 O5 N7 15.1 . . ?
O11 O5 O9 20.2(2) . . ?
N6 O5 O9 41.6(2) . . ?
N7 O5 O9 55.9(2) . . ?
O11 O5 N8 56.7(2) . . ?
N6 O5 N8 15.6(2) . . ?
N7 O5 N8 0.5(2) . . ?
O9 O5 N8 56.4(2) . . ?
O11 O5 O7 99.6(3) . . ?
N6 O5 O7 54.1 . . ?
N7 O5 O7 46.3 . . ?
O9 O5 O7 90.6(3) . . ?
N8 O5 O7 46.20(17) . . ?
O10 O6 N6 67.0(3) . . ?
O10 O6 N8 56.7(3) . . ?
N6 O6 N8 17.21(17) . . ?
O10 O6 N7 57.0(3) . . ?
N6 O6 N7 13.1 . . ?
N8 O6 N7 5.07(19) . . ?
O10 O6 O9 100.9(5) . . ?
N6 O6 O9 38.2(3) . . ?
N8 O6 O9 54.6(2) . . ?
N7 O6 O9 51.2(3) . . ?
O10 O6 O7 14.8(4) . . ?
N6 O6 O7 54.2 . . ?
N8 O6 O7 46.8(2) . . ?
N7 O6 O7 46.0 . . ?
O9 O6 O7 86.3(3) . . ?
O11 N7 O4 83.9(3) . . ?
O11 N7 O7 122.9(3) . . ?
O4 N7 O7 151.3 . . ?
O11 N7 O10 125.2(4) . . ?
O4 N7 O10 142.8(4) . . ?
O7 N7 O10 29.9(5) . . ?
O11 N7 O9 26.12(10) . . ?
O4 N7 O9 87.2(3) . . ?
O7 N7 O9 121.3(3) . . ?
O10 N7 O9 109.3(4) . . ?
O11 N7 O8 114.3(4) . . ?
O4 N7 O8 31.4(3) . . ?
O7 N7 O8 120.0(3) . . ?
O10 N7 O8 118.3(3) . . ?
O9 N7 O8 117.9(4) . . ?
O11 N7 O12 122.0(4) . . ?
O4 N7 O12 45.5(4) . . ?
O7 N7 O12 106.2(3) . . ?
O10 N7 O12 112.8(3) . . ?
O9 N7 O12 132.5(4) . . ?
O8 N7 O12 17.77(7) . . ?
O11 N7 O5 44.8(4) . . ?
O4 N7 O5 117.6 . . ?
O7 N7 O5 82.4 . . ?
O10 N7 O5 99.5(4) . . ?
O9 N7 O5 62.3(4) . . ?
O8 N7 O5 136.3(3) . . ?
O12 N7 O5 128.2(4) . . ?
O11 N7 O6 91.8(4) . . ?
O4 N7 O6 113.7 . . ?
O7 N7 O6 78.5 . . ?
O10 N7 O6 50.8(4) . . ?
O9 N7 O6 66.9(4) . . ?
O8 N7 O6 117.7(4) . . ?
O12 N7 O6 129.2(4) . . ?
O5 N7 O6 102.6 . . ?
O10 O7 N7 76.2(4) . . ?
O10 O7 N8 73.5(5) . . ?
N7 O7 N8 5.7(2) . . ?
O10 O7 N6 70.5(4) . . ?
N7 O7 N6 13.8 . . ?
N8 O7 N6 17.7(2) . . ?
O10 O7 O6 27.4(5) . . ?
N7 O7 O6 55.6 . . ?
N8 O7 O6 54.9(3) . . ?
N6 O7 O6 46.3 . . ?
O10 O7 O5 106.3(5) . . ?
N7 O7 O5 51.3 . . ?
N8 O7 O5 57.0(2) . . ?
N6 O7 O5 45.6 . . ?
O6 O7 O5 79.0 . . ?
O4 O8 N8 66.3(4) . . ?
O4 O8 N7 64.1(3) . . ?
N8 O8 N7 4.0(2) . . ?
O4 O8 N6 54.7(3) . . ?
N8 O8 N6 11.86(17) . . ?
N7 O8 N6 10.79(7) . . ?
O11 O9 N6 68.9(4) . . ?
O11 O9 N7 64.5(3) . . ?
N6 O9 N7 5.69(14) . . ?
O11 O9 N8 67.8 . . ?
N6 O9 N8 7.0(3) . . ?
N7 O9 N8 4.5(2) . . ?
O11 O9 O5 36.9(4) . . ?
N6 O9 O5 62.7(4) . . ?
N7 O9 O5 61.8(3) . . ?
N8 O9 O5 66.4(3) . . ?
O11 O9 O6 123.3(3) . . ?
N6 O9 O6 56.6(4) . . ?
N7 O9 O6 61.9(3) . . ?
N8 O9 O6 60.0(3) . . ?
O5 O9 O6 99.2(3) . . ?
O11 O9 O4 66.4(3) . . ?
N6 O9 O4 47.8(3) . . ?
N7 O9 O4 43.41(16) . . ?
N8 O9 O4 40.9(2) . . ?
O5 O9 O4 89.4(4) . . ?
O6 O9 O4 86.3(3) . . ?
O4 N8 O8 33.8(3) . . ?
O4 N8 O11 81.7(3) . . ?
O8 N8 O11 114.1 . . ?
O4 N8 O10 154.2(4) . . ?
O8 N8 O10 127.4 . . ?
O11 N8 O10 118.1 . . ?
O4 N8 O12 48.6(4) . . ?
O8 N8 O12 19.0 . . ?
O11 N8 O12 121.0 . . ?
O10 N8 O12 119.8 . . ?
O4 N8 O7 158.8(5) . . ?
O8 N8 O7 126.3(4) . . ?
O11 N8 O7 113.7(4) . . ?
O10 N8 O7 29.8(5) . . ?
O12 N8 O7 110.2(4) . . ?
O4 N8 O9 85.8(3) . . ?
O8 N8 O9 119.3 . . ?
O11 N8 O9 24.6 . . ?
O10 N8 O9 105.5 . . ?
O12 N8 O9 133.5 . . ?
O7 N8 O9 114.4(4) . . ?
O4 N8 O6 118.2(5) . . ?
O8 N8 O6 125.7(4) . . ?
O11 N8 O6 88.3(3) . . ?
O10 N8 O6 51.3(4) . . ?
O12 N8 O6 138.4(4) . . ?
O7 N8 O6 78.3(3) . . ?
O9 N8 O6 65.4(3) . . ?
O4 N8 O5 111.8(3) . . ?
O8 N8 O5 132.7(4) . . ?
O11 N8 O5 40.6(4) . . ?
O10 N8 O5 93.7(4) . . ?
O12 N8 O5 124.5(4) . . ?
O7 N8 O5 76.8(3) . . ?
O9 N8 O5 57.3(4) . . ?
O6 N8 O5 97.1(3) . . ?
O7 O10 O6 137.8(8) . . ?
O7 O10 N8 76.7(5) . . ?
O6 O10 N8 72.1(3) . . ?
O7 O10 N7 74.0(5) . . ?
O6 O10 N7 72.2(3) . . ?
N8 O10 N7 5.8(2) . . ?
O7 O10 N6 82.3(5) . . ?
O6 O10 N6 59.6(3) . . ?
N8 O10 N6 18.9(2) . . ?
N7 O10 N6 15.35(6) . . ?
O9 O11 N6 75.6(4) . . ?
O9 O11 O5 122.9(6) . . ?
N6 O11 O5 83.6(5) . . ?
O9 O11 N7 89.4(3) . . ?
N6 O11 N7 14.36(13) . . ?
O5 O11 N7 78.9(4) . . ?
O9 O11 N8 87.6 . . ?
N6 O11 N8 14.1(4) . . ?
O5 O11 N8 82.7(4) . . ?
N7 O11 N8 3.8(3) . . ?
O9 O11 O4 94.1(3) . . ?
N6 O11 O4 54.7(2) . . ?
O5 O11 O4 115.6(5) . . ?
N7 O11 O4 48.13(17) . . ?
N8 O11 O4 44.9(2) . . ?
O4 O12 N8 57.1(3) . . ?
O4 O12 N7 56.9(2) . . ?
N8 O12 N7 4.2(2) . . ?
O4 O12 N6 49.6(2) . . ?
N8 O12 N6 8.09(16) . . ?
N7 O12 N6 7.34(7) . . ?
C25 O13 H13A 109.5 . . ?
O13 C25 H25A 109.5 . . ?
O13 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O13 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cd1 O1 N5 178.77(15) . . . . ?
N4 Cd1 O1 N5 -89.08(15) . . . . ?
N1 Cd1 O1 N5 -6.6(2) . . . . ?
N2 Cd1 O1 N5 100.79(14) . . . . ?
O2 Cd1 O1 N5 3.10(12) . . . . ?
N3 Cd1 O2 N5 -9.86(18) . . . . ?
N4 Cd1 O2 N5 90.29(14) . . . . ?
N1 Cd1 O2 N5 171.06(13) . . . . ?
N2 Cd1 O2 N5 -94.21(14) . . . . ?
O1 Cd1 O2 N5 -3.12(12) . . . . ?
N3 Cd1 N1 C1 -48.36(17) . . . . ?
N4 Cd1 N1 C1 -133.82(15) . . . . ?
N2 Cd1 N1 C1 30.39(14) . . . . ?
O1 Cd1 N1 C1 138.55(14) . . . . ?
O2 Cd1 N1 C1 130.87(14) . . . . ?
N3 Cd1 N1 C10 66.90(17) . . . . ?
N4 Cd1 N1 C10 -18.56(14) . . . . ?
N2 Cd1 N1 C10 145.65(14) . . . . ?
O1 Cd1 N1 C10 -106.18(16) . . . . ?
O2 Cd1 N1 C10 -113.87(14) . . . . ?
N3 Cd1 N1 C11 -173.89(13) . . . . ?
N4 Cd1 N1 C11 100.65(15) . . . . ?
N2 Cd1 N1 C11 -95.14(15) . . . . ?
O1 Cd1 N1 C11 13.0(2) . . . . ?
O2 Cd1 N1 C11 5.34(14) . . . . ?
N3 Cd1 N2 C3 105.66(15) . . . . ?
N4 Cd1 N2 C3 48.8(3) . . . . ?
N1 Cd1 N2 C3 -23.85(14) . . . . ?
O1 Cd1 N2 C3 -168.46(13) . . . . ?
O2 Cd1 N2 C3 -115.04(14) . . . . ?
N3 Cd1 N2 C4 -13.71(14) . . . . ?
N4 Cd1 N2 C4 -70.5(3) . . . . ?
N1 Cd1 N2 C4 -143.23(14) . . . . ?
O1 Cd1 N2 C4 72.17(14) . . . . ?
O2 Cd1 N2 C4 125.59(13) . . . . ?
N3 Cd1 N2 C18 -130.86(14) . . . . ?
N4 Cd1 N2 C18 172.3(2) . . . . ?
N1 Cd1 N2 C18 99.63(14) . . . . ?
O1 Cd1 N2 C18 -44.97(14) . . . . ?
O2 Cd1 N2 C18 8.45(14) . . . . ?
N4 Cd1 N3 C5 149.66(17) . . . . ?
N1 Cd1 N3 C5 69.65(19) . . . . ?
N2 Cd1 N3 C5 -16.70(16) . . . . ?
O1 Cd1 N3 C5 -114.53(17) . . . . ?
O2 Cd1 N3 C5 -109.15(17) . . . . ?
N4 Cd1 N3 C6 21.18(18) . . . . ?
N1 Cd1 N3 C6 -58.8(2) . . . . ?
N2 Cd1 N3 C6 -145.19(18) . . . . ?
O1 Cd1 N3 C6 116.99(18) . . . . ?
O2 Cd1 N3 C6 122.37(17) . . . . ?
N3 Cd1 N4 C9 -140.90(17) . . . . ?
N1 Cd1 N4 C9 -11.15(16) . . . . ?
N2 Cd1 N4 C9 -85.7(3) . . . . ?
O1 Cd1 N4 C9 131.44(17) . . . . ?
O2 Cd1 N4 C9 78.33(17) . . . . ?
N3 Cd1 N4 C8 -14.3(2) . . . . ?
N1 Cd1 N4 C8 115.4(2) . . . . ?
N2 Cd1 N4 C8 40.8(4) . . . . ?
O1 Cd1 N4 C8 -102.0(2) . . . . ?
O2 Cd1 N4 C8 -155.1(2) . . . . ?
Cd1 O2 N5 O3 -176.0(2) . . . . ?
Cd1 O2 N5 O1 5.1(2) . . . . ?
Cd1 O1 N5 O3 175.77(19) . . . . ?
Cd1 O1 N5 O2 -5.4(2) . . . . ?
C10 N1 C1 C2 -170.28(19) . . . . ?
C11 N1 C1 C2 65.7(2) . . . . ?
Cd1 N1 C1 C2 -60.4(2) . . . . ?
N1 C1 C2 C3 86.5(2) . . . . ?
C4 N2 C3 C2 159.33(19) . . . . ?
C18 N2 C3 C2 -76.1(2) . . . . ?
Cd1 N2 C3 C2 43.0(2) . . . . ?
C1 C2 C3 N2 -73.0(3) . . . . ?
C3 N2 C4 C5 -79.8(2) . . . . ?
C18 N2 C4 C5 155.12(19) . . . . ?
Cd1 N2 C4 C5 43.1(2) . . . . ?
C6 N3 C5 C4 174.9(2) . . . . ?
Cd1 N3 C5 C4 45.1(2) . . . . ?
N2 C4 C5 N3 -62.8(3) . . . . ?
C5 N3 C6 C7 -178.9(2) . . . . ?
Cd1 N3 C6 C7 -53.3(3) . . . . ?
N3 C6 C7 C8 87.2(3) . . . . ?
C9 N4 C8 C7 162.4(2) . . . . ?
Cd1 N4 C8 C7 39.5(3) . . . . ?
C6 C7 C8 N4 -78.1(3) . . . . ?
C8 N4 C9 C10 -89.9(3) . . . . ?
Cd1 N4 C9 C10 40.2(2) . . . . ?
C1 N1 C10 C9 162.2(2) . . . . ?
C11 N1 C10 C9 -73.1(3) . . . . ?
Cd1 N1 C10 C9 47.6(2) . . . . ?
N4 C9 C10 N1 -64.5(3) . . . . ?
C1 N1 C11 C12 71.2(2) . . . . ?
C10 N1 C11 C12 -51.9(3) . . . . ?
Cd1 N1 C11 C12 -165.40(16) . . . . ?
N1 C11 C12 C13 102.8(3) . . . . ?
N1 C11 C12 C17 -77.2(3) . . . . ?
C17 C12 C13 C14 1.4(4) . . . . ?
C11 C12 C13 C14 -178.6(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C12 1.3(4) . . . . ?
C13 C12 C17 C16 -2.3(4) . . . . ?
C11 C12 C17 C16 177.8(2) . . . . ?
C3 N2 C18 C19 -60.1(3) . . . . ?
C4 N2 C18 C19 63.2(3) . . . . ?
Cd1 N2 C18 C19 174.96(17) . . . . ?
N2 C18 C19 C20 111.1(2) . . . . ?
N2 C18 C19 C24 -74.8(3) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C18 C19 C20 C21 174.0(2) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C18 C19 C24 C23 -174.7(2) . . . . ?
O11 N6 O4 O8 153.8(11) . . . . ?
O9 N6 O4 O8 -171.7(10) . . . . ?
O5 N6 O4 O8 109.9(8) . . . . ?
O6 N6 O4 O8 -82.2(8) . . . . ?
O10 N6 O4 O8 -18.5(9) . . . . ?
O7 N6 O4 O8 13.8(8) . . . . ?
O12 N6 O4 O8 17.9(4) . . . . ?
O11 N6 O4 O12 136.0(8) . . . . ?
O9 N6 O4 O12 170.5(7) . . . . ?
O5 N6 O4 O12 92.0(5) . . . . ?
O6 N6 O4 O12 -100.1(5) . . . . ?
O10 N6 O4 O12 -36.4(7) . . . . ?
O7 N6 O4 O12 -4.0(5) . . . . ?
O8 N6 O4 O12 -17.9(4) . . . . ?
O11 N6 O4 N8 146.9(13) . . . . ?
O9 N6 O4 N8 -178.6(13) . . . . ?
O5 N6 O4 N8 103.0(9) . . . . ?
O6 N6 O4 N8 -89.2(9) . . . . ?
O10 N6 O4 N8 -25.5(7) . . . . ?
O7 N6 O4 N8 6.9(9) . . . . ?
O8 N6 O4 N8 -6.9(7) . . . . ?
O12 N6 O4 N8 10.9(7) . . . . ?
O11 N6 O4 N7 131.9(6) . . . . ?
O9 N6 O4 N7 166.4(6) . . . . ?
O5 N6 O4 N7 87.9 . . . . ?
O6 N6 O4 N7 -104.2 . . . . ?
O10 N6 O4 N7 -40.5(5) . . . . ?
O7 N6 O4 N7 -8.1 . . . . ?
O8 N6 O4 N7 -22.0(8) . . . . ?
O12 N6 O4 N7 -4.1(5) . . . . ?
O9 N6 O4 O11 34.51(18) . . . . ?
O5 N6 O4 O11 -43.9(6) . . . . ?
O6 N6 O4 O11 123.9(6) . . . . ?
O10 N6 O4 O11 -172.4(8) . . . . ?
O7 N6 O4 O11 -140.0(6) . . . . ?
O8 N6 O4 O11 -153.8(11) . . . . ?
O12 N6 O4 O11 -136.0(8) . . . . ?
O11 N6 O4 O9 -34.51(18) . . . . ?
O5 N6 O4 O9 -78.4(6) . . . . ?
O6 N6 O4 O9 89.4(6) . . . . ?
O10 N6 O4 O9 153.1(8) . . . . ?
O7 N6 O4 O9 -174.5(6) . . . . ?
O8 N6 O4 O9 171.7(10) . . . . ?
O12 N6 O4 O9 -170.5(7) . . . . ?
O9 N6 O5 O11 -28.9(3) . . . . ?
O4 N6 O5 O11 63.5(6) . . . . ?
O6 N6 O5 O11 -104.2(6) . . . . ?
O10 N6 O5 O11 -158.0(7) . . . . ?
O7 N6 O5 O11 -175.5(6) . . . . ?
O8 N6 O5 O11 92.8(7) . . . . ?
O12 N6 O5 O11 103.9(6) . . . . ?
O11 N6 O5 N7 -130.4(6) . . . . ?
O9 N6 O5 N7 -159.3(5) . . . . ?
O4 N6 O5 N7 -66.9 . . . . ?
O6 N6 O5 N7 125.4 . . . . ?
O10 N6 O5 N7 71.6(4) . . . . ?
O7 N6 O5 N7 54.1 . . . . ?
O8 N6 O5 N7 -37.6(3) . . . . ?
O12 N6 O5 N7 -26.5(3) . . . . ?
O11 N6 O5 O9 28.9(3) . . . . ?
O4 N6 O5 O9 92.5(5) . . . . ?
O6 N6 O5 O9 -75.3(5) . . . . ?
O10 N6 O5 O9 -129.0(5) . . . . ?
O7 N6 O5 O9 -146.6(5) . . . . ?
O8 N6 O5 O9 121.7(5) . . . . ?
O12 N6 O5 O9 132.9(5) . . . . ?
O11 N6 O5 N8 -130.2(11) . . . . ?
O9 N6 O5 N8 -159.1(10) . . . . ?
O4 N6 O5 N8 -66.6(7) . . . . ?
O6 N6 O5 N8 125.7(7) . . . . ?
O10 N6 O5 N8 71.9(6) . . . . ?
O7 N6 O5 N8 54.3(7) . . . . ?
O8 N6 O5 N8 -37.3(6) . . . . ?
O12 N6 O5 N8 -26.2(5) . . . . ?
O11 N6 O5 O7 175.5(6) . . . . ?
O9 N6 O5 O7 146.6(5) . . . . ?
O4 N6 O5 O7 -121.0 . . . . ?
O6 N6 O5 O7 71.3 . . . . ?
O10 N6 O5 O7 17.5(3) . . . . ?
O8 N6 O5 O7 -91.7(3) . . . . ?
O12 N6 O5 O7 -80.5(3) . . . . ?
O11 N6 O6 O10 -139.9(6) . . . . ?
O9 N6 O6 O10 -150.6(6) . . . . ?
O5 N6 O6 O10 -80.5(5) . . . . ?
O4 N6 O6 O10 112.0(5) . . . . ?
O7 N6 O6 O10 -8.7(5) . . . . ?
O8 N6 O6 O10 84.1(5) . . . . ?
O12 N6 O6 O10 69.8(5) . . . . ?
O11 N6 O6 N8 170.4(10) . . . . ?
O9 N6 O6 N8 159.7(9) . . . . ?
O5 N6 O6 N8 -130.2(7) . . . . ?
O4 N6 O6 N8 62.3(7) . . . . ?
O10 N6 O6 N8 -49.7(6) . . . . ?
O7 N6 O6 N8 -58.4(7) . . . . ?
O8 N6 O6 N8 34.4(5) . . . . ?
O12 N6 O6 N8 20.0(5) . . . . ?
O11 N6 O6 N7 -178.0(5) . . . . ?
O9 N6 O6 N7 171.2(4) . . . . ?
O5 N6 O6 N7 -118.7 . . . . ?
O4 N6 O6 N7 73.9 . . . . ?
O10 N6 O6 N7 -38.2(5) . . . . ?
O7 N6 O6 N7 -46.8 . . . . ?
O8 N6 O6 N7 46.0(3) . . . . ?
O12 N6 O6 N7 31.6(4) . . . . ?
O11 N6 O6 O9 10.7(3) . . . . ?
O5 N6 O6 O9 70.1(4) . . . . ?
O4 N6 O6 O9 -97.4(4) . . . . ?
O10 N6 O6 O9 150.6(6) . . . . ?
O7 N6 O6 O9 142.0(4) . . . . ?
O8 N6 O6 O9 -125.2(5) . . . . ?
O12 N6 O6 O9 -139.6(5) . . . . ?
O11 N6 O6 O7 -131.2(5) . . . . ?
O9 N6 O6 O7 -142.0(4) . . . . ?
O5 N6 O6 O7 -71.8 . . . . ?
O4 N6 O6 O7 120.7 . . . . ?
O10 N6 O6 O7 8.7(5) . . . . ?
O8 N6 O6 O7 92.8(3) . . . . ?
O12 N6 O6 O7 78.4(4) . . . . ?
O8 O4 N7 O11 165.9(10) . . . . ?
O12 O4 N7 O11 148.4(7) . . . . ?
N8 O4 N7 O11 -156(3) . . . . ?
N6 O4 N7 O11 -35.8(5) . . . . ?
O9 O4 N7 O11 -25.99(11) . . . . ?
O8 O4 N7 O7 5.4(7) . . . . ?
O12 O4 N7 O7 -12.2(5) . . . . ?
N8 O4 N7 O7 43(3) . . . . ?
N6 O4 N7 O7 163.6 . . . . ?
O11 O4 N7 O7 -160.5(5) . . . . ?
O9 O4 N7 O7 173.5(4) . . . . ?
O8 O4 N7 O10 -49.2(10) . . . . ?
O12 O4 N7 O10 -66.7(7) . . . . ?
N8 O4 N7 O10 -11(3) . . . . ?
N6 O4 N7 O10 109.1(7) . . . . ?
O11 O4 N7 O10 144.9(8) . . . . ?
O9 O4 N7 O10 118.9(7) . . . . ?
O8 O4 N7 O9 -168.1(9) . . . . ?
O12 O4 N7 O9 174.4(6) . . . . ?
N8 O4 N7 O9 -130(3) . . . . ?
N6 O4 N7 O9 -9.8(4) . . . . ?
O11 O4 N7 O9 25.99(11) . . . . ?
O12 O4 N7 O8 -17.5(3) . . . . ?
N8 O4 N7 O8 38(3) . . . . ?
N6 O4 N7 O8 158.3(7) . . . . ?
O11 O4 N7 O8 -165.9(10) . . . . ?
O9 O4 N7 O8 168.1(9) . . . . ?
O8 O4 N7 O12 17.5(3) . . . . ?
N8 O4 N7 O12 55(3) . . . . ?
N6 O4 N7 O12 175.8(5) . . . . ?
O11 O4 N7 O12 -148.4(7) . . . . ?
O9 O4 N7 O12 -174.4(6) . . . . ?
O8 O4 N7 O5 135.3(7) . . . . ?
O12 O4 N7 O5 117.8(5) . . . . ?
N8 O4 N7 O5 173(3) . . . . ?
N6 O4 N7 O5 -66.4 . . . . ?
O11 O4 N7 O5 -30.6(5) . . . . ?
O9 O4 N7 O5 -56.6(4) . . . . ?
O8 O4 N7 O6 -104.8(7) . . . . ?
O12 O4 N7 O6 -122.4(5) . . . . ?
N8 O4 N7 O6 -67(3) . . . . ?
N6 O4 N7 O6 53.4 . . . . ?
O11 O4 N7 O6 89.3(5) . . . . ?
O9 O4 N7 O6 63.3(4) . . . . ?
N6 O5 N7 O11 40.9(6) . . . . ?
O9 O5 N7 O11 24.4(3) . . . . ?
N8 O5 N7 O11 -131(23) . . . . ?
O7 O5 N7 O11 155.9(6) . . . . ?
O11 O5 N7 O4 45.9(6) . . . . ?
N6 O5 N7 O4 86.8 . . . . ?
O9 O5 N7 O4 70.3(4) . . . . ?
N8 O5 N7 O4 -85(22) . . . . ?
O7 O5 N7 O4 -158.2 . . . . ?
O11 O5 N7 O7 -155.9(6) . . . . ?
N6 O5 N7 O7 -115.1 . . . . ?
O9 O5 N7 O7 -131.5(4) . . . . ?
N8 O5 N7 O7 73(22) . . . . ?
O11 O5 N7 O10 -131.3(7) . . . . ?
N6 O5 N7 O10 -90.5(4) . . . . ?
O9 O5 N7 O10 -106.9(5) . . . . ?
N8 O5 N7 O10 97(22) . . . . ?
O7 O5 N7 O10 24.6(4) . . . . ?
O11 O5 N7 O9 -24.4(3) . . . . ?
N6 O5 N7 O9 16.4(4) . . . . ?
N8 O5 N7 O9 -156(23) . . . . ?
O7 O5 N7 O9 131.5(4) . . . . ?
O11 O5 N7 O8 78.0(7) . . . . ?
N6 O5 N7 O8 118.8(5) . . . . ?
O9 O5 N7 O8 102.4(6) . . . . ?
N8 O5 N7 O8 -53(22) . . . . ?
O7 O5 N7 O8 -126.1(5) . . . . ?
O11 O5 N7 O12 99.5(6) . . . . ?
N6 O5 N7 O12 140.3(4) . . . . ?
O9 O5 N7 O12 123.9(5) . . . . ?
N8 O5 N7 O12 -32(22) . . . . ?
O7 O5 N7 O12 -104.6(4) . . . . ?
O11 O5 N7 O6 -79.6(6) . . . . ?
N6 O5 N7 O6 -38.8 . . . . ?
O9 O5 N7 O6 -55.2(4) . . . . ?
N8 O5 N7 O6 149(22) . . . . ?
O7 O5 N7 O6 76.3 . . . . ?
O10 O6 N7 O11 -135.9(6) . . . . ?
N6 O6 N7 O11 1.3(3) . . . . ?
N8 O6 N7 O11 139(2) . . . . ?
O9 O6 N7 O11 8.30(17) . . . . ?
O7 O6 N7 O11 -123.3(3) . . . . ?
O10 O6 N7 O4 139.9(5) . . . . ?
N6 O6 N7 O4 -82.8 . . . . ?
N8 O6 N7 O4 55(2) . . . . ?
O9 O6 N7 O4 -75.8(3) . . . . ?
O7 O6 N7 O4 152.6 . . . . ?
O10 O6 N7 O7 -12.7(5) . . . . ?
N6 O6 N7 O7 124.6 . . . . ?
N8 O6 N7 O7 -98(2) . . . . ?
O9 O6 N7 O7 131.6(3) . . . . ?
N6 O6 N7 O10 137.3(5) . . . . ?
N8 O6 N7 O10 -85(2) . . . . ?
O9 O6 N7 O10 144.2(6) . . . . ?
O7 O6 N7 O10 12.7(5) . . . . ?
O10 O6 N7 O9 -144.2(6) . . . . ?
N6 O6 N7 O9 -7.0(3) . . . . ?
N8 O6 N7 O9 131(2) . . . . ?
O7 O6 N7 O9 -131.6(3) . . . . ?
O10 O6 N7 O8 105.3(5) . . . . ?
N6 O6 N7 O8 -117.5(4) . . . . ?
N8 O6 N7 O8 20.4(19) . . . . ?
O9 O6 N7 O8 -110.5(4) . . . . ?
O7 O6 N7 O8 118.0(4) . . . . ?
O10 O6 N7 O12 88.9(6) . . . . ?
N6 O6 N7 O12 -133.8(4) . . . . ?
N8 O6 N7 O12 4.1(18) . . . . ?
O9 O6 N7 O12 -126.9(5) . . . . ?
O7 O6 N7 O12 101.6(4) . . . . ?
O10 O6 N7 O5 -92.0(5) . . . . ?
N6 O6 N7 O5 45.2 . . . . ?
N8 O6 N7 O5 -177(2) . . . . ?
O9 O6 N7 O5 52.2(3) . . . . ?
O7 O6 N7 O5 -79.4 . . . . ?
O11 N7 O7 O10 104.5(8) . . . . ?
O4 N7 O7 O10 -98.7(7) . . . . ?
O9 N7 O7 O10 73.7(8) . . . . ?
O8 N7 O7 O10 -95.5(8) . . . . ?
O12 N7 O7 O10 -107.7(8) . . . . ?
O5 N7 O7 O10 124.6(7) . . . . ?
O6 N7 O7 O10 20.0(7) . . . . ?
O11 N7 O7 N8 166(3) . . . . ?
O4 N7 O7 N8 -38(3) . . . . ?
O10 N7 O7 N8 61(3) . . . . ?
O9 N7 O7 N8 135(3) . . . . ?
O8 N7 O7 N8 -34(2) . . . . ?
O12 N7 O7 N8 -47(2) . . . . ?
O5 N7 O7 N8 -174(3) . . . . ?
O6 N7 O7 N8 81(3) . . . . ?
O11 N7 O7 N6 40.4(6) . . . . ?
O4 N7 O7 N6 -162.9 . . . . ?
O10 N7 O7 N6 -64.1(7) . . . . ?
O9 N7 O7 N6 9.5(5) . . . . ?
O8 N7 O7 N6 -159.6(4) . . . . ?
O12 N7 O7 N6 -171.9(4) . . . . ?
O5 N7 O7 N6 60.4 . . . . ?
O6 N7 O7 N6 -44.2 . . . . ?
O11 N7 O7 O6 84.6(6) . . . . ?
O4 N7 O7 O6 -118.7 . . . . ?
O10 N7 O7 O6 -20.0(7) . . . . ?
O9 N7 O7 O6 53.7(5) . . . . ?
O8 N7 O7 O6 -115.5(4) . . . . ?
O12 N7 O7 O6 -127.7(4) . . . . ?
O5 N7 O7 O6 104.6 . . . . ?
O11 N7 O7 O5 -20.0(6) . . . . ?
O4 N7 O7 O5 136.7 . . . . ?
O10 N7 O7 O5 -124.6(7) . . . . ?
O9 N7 O7 O5 -50.9(5) . . . . ?
O8 N7 O7 O5 139.9(4) . . . . ?
O12 N7 O7 O5 127.7(4) . . . . ?
O6 N7 O7 O5 -104.6 . . . . ?
O11 N6 O7 O10 135.0(10) . . . . ?
O9 N6 O7 O10 85.1(11) . . . . ?
O5 N6 O7 O10 139.6(7) . . . . ?
O4 N6 O7 O10 -103.3(7) . . . . ?
O6 N6 O7 O10 15.4(7) . . . . ?
O8 N6 O7 O10 -97.3(7) . . . . ?
O12 N6 O7 O10 -105.7(7) . . . . ?
O11 N6 O7 N7 -112.9(7) . . . . ?
O9 N6 O7 N7 -162.9(9) . . . . ?
O5 N6 O7 N7 -108.3 . . . . ?
O4 N6 O7 N7 8.8 . . . . ?
O6 N6 O7 N7 127.4 . . . . ?
O10 N6 O7 N7 112.1(7) . . . . ?
O8 N6 O7 N7 14.8(3) . . . . ?
O12 N6 O7 N7 6.4(3) . . . . ?
O11 N6 O7 N8 -128.4(14) . . . . ?
O9 N6 O7 N8 -178.3(16) . . . . ?
O5 N6 O7 N8 -123.8(9) . . . . ?
O4 N6 O7 N8 -6.7(9) . . . . ?
O6 N6 O7 N8 112.0(9) . . . . ?
O10 N6 O7 N8 96.6(12) . . . . ?
O8 N6 O7 N8 -0.7(7) . . . . ?
O12 N6 O7 N8 -9.1(7) . . . . ?
O11 N6 O7 O6 119.7(7) . . . . ?
O9 N6 O7 O6 69.7(9) . . . . ?
O5 N6 O7 O6 124.3 . . . . ?
O4 N6 O7 O6 -118.6 . . . . ?
O10 N6 O7 O6 -15.4(7) . . . . ?
O8 N6 O7 O6 -112.6(3) . . . . ?
O12 N6 O7 O6 -121.0(3) . . . . ?
O11 N6 O7 O5 -4.6(7) . . . . ?
O9 N6 O7 O5 -54.6(9) . . . . ?
O4 N6 O7 O5 117.1 . . . . ?
O6 N6 O7 O5 -124.3 . . . . ?
O10 N6 O7 O5 -139.6(7) . . . . ?
O8 N6 O7 O5 123.1(3) . . . . ?
O12 N6 O7 O5 114.7(3) . . . . ?
N6 O6 O7 O10 -147.1(13) . . . . ?
N8 O6 O7 O10 -126.9(15) . . . . ?
N7 O6 O7 O10 -133.8(13) . . . . ?
O9 O6 O7 O10 -169.6(14) . . . . ?
O10 O6 O7 N7 133.8(13) . . . . ?
N6 O6 O7 N7 -13.3 . . . . ?
N8 O6 O7 N7 6.9(2) . . . . ?
O9 O6 O7 N7 -35.8(2) . . . . ?
O10 O6 O7 N8 126.9(15) . . . . ?
N6 O6 O7 N8 -20.2(2) . . . . ?
N7 O6 O7 N8 -6.9(2) . . . . ?
O9 O6 O7 N8 -42.7(3) . . . . ?
O10 O6 O7 N6 147.1(13) . . . . ?
N8 O6 O7 N6 20.2(2) . . . . ?
N7 O6 O7 N6 13.3 . . . . ?
O9 O6 O7 N6 -22.4(2) . . . . ?
O10 O6 O7 O5 -175.9(13) . . . . ?
N6 O6 O7 O5 37.0 . . . . ?
N8 O6 O7 O5 57.2(2) . . . . ?
N7 O6 O7 O5 50.3 . . . . ?
O9 O6 O7 O5 14.6(2) . . . . ?
O11 O5 O7 O10 -36.2(7) . . . . ?
N6 O5 O7 O10 -39.5(6) . . . . ?
N7 O5 O7 O10 -56.4(6) . . . . ?
O9 O5 O7 O10 -18.1(6) . . . . ?
N8 O5 O7 O10 -57.1(6) . . . . ?
O11 O5 O7 N7 20.2(5) . . . . ?
N6 O5 O7 N7 16.9 . . . . ?
O9 O5 O7 N7 38.3(3) . . . . ?
N8 O5 O7 N7 -0.7(3) . . . . ?
O11 O5 O7 N8 20.8(3) . . . . ?
N6 O5 O7 N8 17.6(3) . . . . ?
N7 O5 O7 N8 0.7(3) . . . . ?
O9 O5 O7 N8 39.0(3) . . . . ?
O11 O5 O7 N6 3.3(5) . . . . ?
N7 O5 O7 N6 -16.9 . . . . ?
O9 O5 O7 N6 21.4(3) . . . . ?
N8 O5 O7 N6 -17.6(3) . . . . ?
O11 O5 O7 O6 -34.3(5) . . . . ?
N6 O5 O7 O6 -37.5 . . . . ?
N7 O5 O7 O6 -54.4 . . . . ?
O9 O5 O7 O6 -16.1(3) . . . . ?
N8 O5 O7 O6 -55.1(3) . . . . ?
O12 O4 O8 N8 70.6(6) . . . . ?
N7 O4 O8 N8 3.7(3) . . . . ?
N6 O4 O8 N8 -2.4(3) . . . . ?
O11 O4 O8 N8 17.5(7) . . . . ?
O9 O4 O8 N8 -8.6(8) . . . . ?
O12 O4 O8 N7 67.0(6) . . . . ?
N8 O4 O8 N7 -3.7(3) . . . . ?
N6 O4 O8 N7 -6.1(2) . . . . ?
O11 O4 O8 N7 13.8(9) . . . . ?
O9 O4 O8 N7 -12.3(9) . . . . ?
O12 O4 O8 N6 73.0(7) . . . . ?
N8 O4 O8 N6 2.4(3) . . . . ?
N7 O4 O8 N6 6.1(2) . . . . ?
O11 O4 O8 N6 19.9(7) . . . . ?
O9 O4 O8 N6 -6.2(8) . . . . ?
O11 N7 O8 O4 -15.4(11) . . . . ?
O7 N7 O8 O4 -177.0(4) . . . . ?
O10 N7 O8 O4 148.7(7) . . . . ?
O9 N7 O8 O4 13.5(10) . . . . ?
O12 N7 O8 O4 -135.2(8) . . . . ?
O5 N7 O8 O4 -64.6(10) . . . . ?
O6 N7 O8 O4 90.6(6) . . . . ?
O11 N7 O8 N8 -138(4) . . . . ?
O4 N7 O8 N8 -123(3) . . . . ?
O7 N7 O8 N8 60(3) . . . . ?
O10 N7 O8 N8 26(3) . . . . ?
O9 N7 O8 N8 -109(4) . . . . ?
O12 N7 O8 N8 102(3) . . . . ?
O5 N7 O8 N8 173(4) . . . . ?
O6 N7 O8 N8 -32(3) . . . . ?
O11 N7 O8 N6 -42.8(5) . . . . ?
O4 N7 O8 N6 -27.4(9) . . . . ?
O7 N7 O8 N6 155.6(5) . . . . ?
O10 N7 O8 N6 121.3(7) . . . . ?
O9 N7 O8 N6 -13.9(5) . . . . ?
O12 N7 O8 N6 -162.6(4) . . . . ?
O5 N7 O8 N6 -92.0(4) . . . . ?
O6 N7 O8 N6 63.2(3) . . . . ?
O11 N6 O8 O4 -28.5(12) . . . . ?
O9 N6 O8 O4 10.0(12) . . . . ?
O5 N6 O8 O4 -85.4(8) . . . . ?
O6 N6 O8 O4 110.5(6) . . . . ?
O10 N6 O8 O4 164.5(8) . . . . ?
O7 N6 O8 O4 -168.2(7) . . . . ?
O12 N6 O8 O4 -131.7(9) . . . . ?
O11 N6 O8 N8 140.8(16) . . . . ?
O9 N6 O8 N8 179.2(18) . . . . ?
O5 N6 O8 N8 83.9(12) . . . . ?
O4 N6 O8 N8 169.3(12) . . . . ?
O6 N6 O8 N8 -80.3(11) . . . . ?
O10 N6 O8 N8 -26.2(8) . . . . ?
O7 N6 O8 N8 1.1(11) . . . . ?
O12 N6 O8 N8 37.6(12) . . . . ?
O11 N6 O8 N7 121.0(6) . . . . ?
O9 N6 O8 N7 159.5(7) . . . . ?
O5 N6 O8 N7 64.1(4) . . . . ?
O4 N6 O8 N7 149.5(10) . . . . ?
O6 N6 O8 N7 -100.0(4) . . . . ?
O10 N6 O8 N7 -46.0(6) . . . . ?
O7 N6 O8 N7 -18.7(3) . . . . ?
O12 N6 O8 N7 17.8(4) . . . . ?
O5 N6 O9 O11 40.1(4) . . . . ?
O4 N6 O9 O11 -76.8(4) . . . . ?
O6 N6 O9 O11 163.8(4) . . . . ?
O10 N6 O9 O11 132.7(7) . . . . ?
O7 N6 O9 O11 96.1(8) . . . . ?
O8 N6 O9 O11 -81.1(5) . . . . ?
O12 N6 O9 O11 -68.8(7) . . . . ?
O11 N6 O9 N7 39.5(13) . . . . ?
O5 N6 O9 N7 79.6(13) . . . . ?
O4 N6 O9 N7 -37.2(12) . . . . ?
O6 N6 O9 N7 -156.7(13) . . . . ?
O10 N6 O9 N7 172.2(19) . . . . ?
O7 N6 O9 N7 135.6(19) . . . . ?
O8 N6 O9 N7 -41.6(11) . . . . ?
O12 N6 O9 N7 -29.3(10) . . . . ?
O11 N6 O9 N8 80(3) . . . . ?
O5 N6 O9 N8 120(3) . . . . ?
O4 N6 O9 N8 3(3) . . . . ?
O6 N6 O9 N8 -116(3) . . . . ?
O10 N6 O9 N8 -147(4) . . . . ?
O7 N6 O9 N8 176(4) . . . . ?
O8 N6 O9 N8 -1(3) . . . . ?
O12 N6 O9 N8 11(3) . . . . ?
O11 N6 O9 O5 -40.1(4) . . . . ?
O4 N6 O9 O5 -116.86(9) . . . . ?
O6 N6 O9 O5 123.69(14) . . . . ?
O10 N6 O9 O5 92.6(8) . . . . ?
O7 N6 O9 O5 56.0(8) . . . . ?
O8 N6 O9 O5 -121.2(5) . . . . ?
O12 N6 O9 O5 -108.9(6) . . . . ?
O11 N6 O9 O6 -163.8(4) . . . . ?
O5 N6 O9 O6 -123.69(14) . . . . ?
O4 N6 O9 O6 119.45(8) . . . . ?
O10 N6 O9 O6 -31.1(8) . . . . ?
O7 N6 O9 O6 -67.7(7) . . . . ?
O8 N6 O9 O6 115.1(6) . . . . ?
O12 N6 O9 O6 127.4(7) . . . . ?
O11 N6 O9 O4 76.8(4) . . . . ?
O5 N6 O9 O4 116.86(9) . . . . ?
O6 N6 O9 O4 -119.45(8) . . . . ?
O10 N6 O9 O4 -150.5(8) . . . . ?
O7 N6 O9 O4 172.8(8) . . . . ?
O8 N6 O9 O4 -4.3(5) . . . . ?
O12 N6 O9 O4 8.0(6) . . . . ?
O4 N7 O9 O11 -81.9(4) . . . . ?
O7 N7 O9 O11 101.8(5) . . . . ?
O10 N7 O9 O11 132.2(4) . . . . ?
O8 N7 O9 O11 -88.9(4) . . . . ?
O12 N7 O9 O11 -76.4(6) . . . . ?
O5 N7 O9 O11 41.4(4) . . . . ?
O6 N7 O9 O11 160.9(4) . . . . ?
O11 N7 O9 N6 -138.9(14) . . . . ?
O4 N7 O9 N6 139.3(14) . . . . ?
O7 N7 O9 N6 -37.1(16) . . . . ?
O10 N7 O9 N6 -6.7(16) . . . . ?
O8 N7 O9 N6 132.3(12) . . . . ?
O12 N7 O9 N6 144.7(12) . . . . ?
O5 N7 O9 N6 -97.4(13) . . . . ?
O6 N7 O9 N6 22.0(12) . . . . ?
O11 N7 O9 N8 136(3) . . . . ?
O4 N7 O9 N8 54(3) . . . . ?
O7 N7 O9 N8 -123(3) . . . . ?
O10 N7 O9 N8 -92(3) . . . . ?
O8 N7 O9 N8 47(3) . . . . ?
O12 N7 O9 N8 59(3) . . . . ?
O5 N7 O9 N8 177(3) . . . . ?
O6 N7 O9 N8 -64(3) . . . . ?
O11 N7 O9 O5 -41.4(4) . . . . ?
O4 N7 O9 O5 -123.3(2) . . . . ?
O7 N7 O9 O5 60.3(4) . . . . ?
O10 N7 O9 O5 90.8(6) . . . . ?
O8 N7 O9 O5 -130.3(4) . . . . ?
O12 N7 O9 O5 -117.9(5) . . . . ?
O6 N7 O9 O5 119.4(2) . . . . ?
O11 N7 O9 O6 -160.9(4) . . . . ?
O4 N7 O9 O6 117.24(15) . . . . ?
O7 N7 O9 O6 -59.1(4) . . . . ?
O10 N7 O9 O6 -28.7(6) . . . . ?
O8 N7 O9 O6 110.3(5) . . . . ?
O12 N7 O9 O6 122.7(6) . . . . ?
O5 N7 O9 O6 -119.4(2) . . . . ?
O11 N7 O9 O4 81.9(4) . . . . ?
O7 N7 O9 O4 -176.3(2) . . . . ?
O10 N7 O9 O4 -145.9(5) . . . . ?
O8 N7 O9 O4 -7.0(5) . . . . ?
O12 N7 O9 O4 5.5(6) . . . . ?
O5 N7 O9 O4 123.3(2) . . . . ?
O6 N7 O9 O4 -117.24(15) . . . . ?
N6 O5 O9 O11 -90.7(4) . . . . ?
N7 O5 O9 O11 -84.3(4) . . . . ?
N8 O5 O9 O11 -84.0(4) . . . . ?
O7 O5 O9 O11 -117.1(4) . . . . ?
O11 O5 O9 N6 90.7(4) . . . . ?
N7 O5 O9 N6 6.35(14) . . . . ?
N8 O5 O9 N6 6.6(3) . . . . ?
O7 O5 O9 N6 -26.5(4) . . . . ?
O11 O5 O9 N7 84.3(4) . . . . ?
N6 O5 O9 N7 -6.35(14) . . . . ?
N8 O5 O9 N7 0.3(2) . . . . ?
O7 O5 O9 N7 -32.8(2) . . . . ?
O11 O5 O9 N8 84.0(4) . . . . ?
N6 O5 O9 N8 -6.6(3) . . . . ?
N7 O5 O9 N8 -0.3(2) . . . . ?
O7 O5 O9 N8 -33.1(2) . . . . ?
O11 O5 O9 O6 135.4(4) . . . . ?
N6 O5 O9 O6 44.7(2) . . . . ?
N7 O5 O9 O6 51.10(17) . . . . ?
N8 O5 O9 O6 51.4(3) . . . . ?
O7 O5 O9 O6 18.3(3) . . . . ?
O11 O5 O9 O4 49.3(4) . . . . ?
N6 O5 O9 O4 -41.40(17) . . . . ?
N7 O5 O9 O4 -35.05(9) . . . . ?
N8 O5 O9 O4 -34.8(2) . . . . ?
O7 O5 O9 O4 -67.9(3) . . . . ?
O10 O6 O9 O11 9.2(7) . . . . ?
N6 O6 O9 O11 -18.2(4) . . . . ?
N8 O6 O9 O11 -25.4(5) . . . . ?
N7 O6 O9 O11 -20.7(4) . . . . ?
O7 O6 O9 O11 11.9(5) . . . . ?
O10 O6 O9 N6 27.4(5) . . . . ?
N8 O6 O9 N6 -7.3(3) . . . . ?
N7 O6 O9 N6 -2.55(12) . . . . ?
O7 O6 O9 N6 30.1(3) . . . . ?
O10 O6 O9 N7 29.9(5) . . . . ?
N6 O6 O9 N7 2.55(12) . . . . ?
N8 O6 O9 N7 -4.7(3) . . . . ?
O7 O6 O9 N7 32.6(2) . . . . ?
O10 O6 O9 N8 34.6(3) . . . . ?
N6 O6 O9 N8 7.3(3) . . . . ?
N7 O6 O9 N8 4.7(3) . . . . ?
O7 O6 O9 N8 37.3(2) . . . . ?
O10 O6 O9 O5 -21.1(5) . . . . ?
N6 O6 O9 O5 -48.5(3) . . . . ?
N8 O6 O9 O5 -55.7(3) . . . . ?
N7 O6 O9 O5 -51.0(3) . . . . ?
O7 O6 O9 O5 -18.4(3) . . . . ?
O10 O6 O9 O4 67.7(5) . . . . ?
N6 O6 O9 O4 40.30(18) . . . . ?
N8 O6 O9 O4 33.1(3) . . . . ?
N7 O6 O9 O4 37.75(12) . . . . ?
O7 O6 O9 O4 70.4(2) . . . . ?
O8 O4 O9 O11 93.4(13) . . . . ?
O12 O4 O9 O11 70.3(8) . . . . ?
N8 O4 O9 O11 82.8(4) . . . . ?
N7 O4 O9 O11 77.2(4) . . . . ?
N6 O4 O9 O11 82.2(5) . . . . ?
O8 O4 O9 N6 11.2(14) . . . . ?
O12 O4 O9 N6 -11.9(9) . . . . ?
N8 O4 O9 N6 0.6(6) . . . . ?
N7 O4 O9 N6 -5.0(2) . . . . ?
O11 O4 O9 N6 -82.2(5) . . . . ?
O8 O4 O9 N7 16.2(12) . . . . ?
O12 O4 O9 N7 -6.9(8) . . . . ?
N8 O4 O9 N7 5.6(4) . . . . ?
N6 O4 O9 N7 5.0(2) . . . . ?
O11 O4 O9 N7 -77.2(4) . . . . ?
O8 O4 O9 N8 10.6(10) . . . . ?
O12 O4 O9 N8 -12.5(5) . . . . ?
N7 O4 O9 N8 -5.6(4) . . . . ?
N6 O4 O9 N8 -0.6(6) . . . . ?
O11 O4 O9 N8 -82.8(4) . . . . ?
O8 O4 O9 O5 63.6(12) . . . . ?
O12 O4 O9 O5 40.5(8) . . . . ?
N8 O4 O9 O5 53.0(4) . . . . ?
N7 O4 O9 O5 47.43(18) . . . . ?
N6 O4 O9 O5 52.4(3) . . . . ?
O11 O4 O9 O5 -29.8(4) . . . . ?
O8 O4 O9 O6 -35.6(12) . . . . ?
O12 O4 O9 O6 -58.7(7) . . . . ?
N8 O4 O9 O6 -46.2(4) . . . . ?
N7 O4 O9 O6 -51.81(17) . . . . ?
N6 O4 O9 O6 -46.8(3) . . . . ?
O11 O4 O9 O6 -129.0(4) . . . . ?
O12 O4 N8 O8 -18.3(3) . . . . ?
N7 O4 N8 O8 -142(3) . . . . ?
N6 O4 N8 O8 173.1(7) . . . . ?
O11 O4 N8 O8 -163.5(8) . . . . ?
O9 O4 N8 O8 172.1(7) . . . . ?
O8 O4 N8 O11 163.5(8) . . . . ?
O12 O4 N8 O11 145.3(4) . . . . ?
N7 O4 N8 O11 22(3) . . . . ?
N6 O4 N8 O11 -23.4(9) . . . . ?
O9 O4 N8 O11 -24.4 . . . . ?
O8 O4 N8 O10 -54.3(15) . . . . ?
O12 O4 N8 O10 -72.6(12) . . . . ?
N7 O4 N8 O10 164(4) . . . . ?
N6 O4 N8 O10 118.7(15) . . . . ?
O11 O4 N8 O10 142.1(8) . . . . ?
O9 O4 N8 O10 117.8(9) . . . . ?
O8 O4 N8 O12 18.3(3) . . . . ?
N7 O4 N8 O12 -123(3) . . . . ?
N6 O4 N8 O12 -168.7(7) . . . . ?
O11 O4 N8 O12 -145.3(4) . . . . ?
O9 O4 N8 O12 -169.6(4) . . . . ?
O8 O4 N8 O7 25.1(19) . . . . ?
O12 O4 N8 O7 6.9(17) . . . . ?
N7 O4 N8 O7 -116(4) . . . . ?
N6 O4 N8 O7 -162(2) . . . . ?
O11 O4 N8 O7 -138.4(14) . . . . ?
O9 O4 N8 O7 -162.7(14) . . . . ?
O8 O4 N8 O9 -172.1(7) . . . . ?
O12 O4 N8 O9 169.6(4) . . . . ?
N7 O4 N8 O9 46(3) . . . . ?
N6 O4 N8 O9 1.0(9) . . . . ?
O11 O4 N8 O9 24.4 . . . . ?
O8 O4 N8 O6 -112.9(8) . . . . ?
O12 O4 N8 O6 -131.2(5) . . . . ?
N7 O4 N8 O6 105(3) . . . . ?
N6 O4 N8 O6 60.2(7) . . . . ?
O11 O4 N8 O6 83.6(5) . . . . ?
O9 O4 N8 O6 59.2(4) . . . . ?
O8 O4 N8 O5 135.7(6) . . . . ?
O12 O4 N8 O5 117.4(5) . . . . ?
N7 O4 N8 O5 -6(3) . . . . ?
N6 O4 N8 O5 -51.3(6) . . . . ?
O11 O4 N8 O5 -27.9(5) . . . . ?
O9 O4 N8 O5 -52.2(5) . . . . ?
N7 O8 N8 O4 56(3) . . . . ?
N6 O8 N8 O4 -9.5(10) . . . . ?
O4 O8 N8 O11 -17.9(8) . . . . ?
N7 O8 N8 O11 38(3) . . . . ?
N6 O8 N8 O11 -27.4(12) . . . . ?
O4 O8 N8 O10 153.6(8) . . . . ?
N7 O8 N8 O10 -151(3) . . . . ?
N6 O8 N8 O10 144.0(12) . . . . ?
O4 O8 N8 O12 -133.7(8) . . . . ?
N7 O8 N8 O12 -78(3) . . . . ?
N6 O8 N8 O12 -143.2(12) . . . . ?
O4 O8 N8 O7 -169.0(9) . . . . ?
N7 O8 N8 O7 -113(4) . . . . ?
N6 O8 N8 O7 -178.5(16) . . . . ?
O4 O8 N8 O9 9.0(8) . . . . ?
N7 O8 N8 O9 65(3) . . . . ?
N6 O8 N8 O9 -0.5(12) . . . . ?
O4 O8 N8 O6 88.4(8) . . . . ?
N7 O8 N8 O6 144(4) . . . . ?
N6 O8 N8 O6 78.9(11) . . . . ?
O4 O8 N8 O5 -61.9(8) . . . . ?
N7 O8 N8 O5 -6(3) . . . . ?
N6 O8 N8 O5 -71.5(10) . . . . ?
O10 O7 N8 O4 -120.5(13) . . . . ?
N7 O7 N8 O4 122(4) . . . . ?
N6 O7 N8 O4 162(2) . . . . ?
O6 O7 N8 O4 -143.0(15) . . . . ?
O5 O7 N8 O4 116.7(15) . . . . ?
O10 O7 N8 O8 -103.4(6) . . . . ?
N7 O7 N8 O8 139(3) . . . . ?
N6 O7 N8 O8 178.9(11) . . . . ?
O6 O7 N8 O8 -126.0(5) . . . . ?
O5 O7 N8 O8 133.8(6) . . . . ?
O10 O7 N8 O11 105.4(7) . . . . ?
N7 O7 N8 O11 -12(3) . . . . ?
N6 O7 N8 O11 27.8(8) . . . . ?
O6 O7 N8 O11 82.9(4) . . . . ?
O5 O7 N8 O11 -17.4(4) . . . . ?
N7 O7 N8 O10 -117(3) . . . . ?
N6 O7 N8 O10 -77.7(12) . . . . ?
O6 O7 N8 O10 -22.6(8) . . . . ?
O5 O7 N8 O10 -122.8(6) . . . . ?
O10 O7 N8 O12 -115.0(6) . . . . ?
N7 O7 N8 O12 128(3) . . . . ?
N6 O7 N8 O12 167.4(10) . . . . ?
O6 O7 N8 O12 -137.5(4) . . . . ?
O5 O7 N8 O12 122.2(4) . . . . ?
O10 O7 N8 O9 78.5(7) . . . . ?
N7 O7 N8 O9 -39(3) . . . . ?
N6 O7 N8 O9 0.8(8) . . . . ?
O6 O7 N8 O9 55.9(4) . . . . ?
O5 O7 N8 O9 -44.3(4) . . . . ?
O10 O7 N8 O6 22.6(8) . . . . ?
N7 O7 N8 O6 -95(3) . . . . ?
N6 O7 N8 O6 -55.1(7) . . . . ?
O5 O7 N8 O6 -100.2(2) . . . . ?
O10 O7 N8 O5 122.8(6) . . . . ?
N7 O7 N8 O5 5(2) . . . . ?
N6 O7 N8 O5 45.1(7) . . . . ?
O6 O7 N8 O5 100.2(2) . . . . ?
O11 O9 N8 O4 -79.1(5) . . . . ?
N6 O9 N8 O4 -176(3) . . . . ?
N7 O9 N8 O4 -122(3) . . . . ?
O5 O9 N8 O4 -119.3(5) . . . . ?
O6 O9 N8 O4 123.7(5) . . . . ?
O11 O9 N8 O8 -84.1 . . . . ?
N6 O9 N8 O8 179(3) . . . . ?
N7 O9 N8 O8 -127(3) . . . . ?
O5 O9 N8 O8 -124.3(4) . . . . ?
O6 O9 N8 O8 118.7(5) . . . . ?
O4 O9 N8 O8 -5.0(5) . . . . ?
N6 O9 N8 O11 -97(3) . . . . ?
N7 O9 N8 O11 -43(3) . . . . ?
O5 O9 N8 O11 -40.2(4) . . . . ?
O6 O9 N8 O11 -157.2(5) . . . . ?
O4 O9 N8 O11 79.1(4) . . . . ?
O11 O9 N8 O10 124.5 . . . . ?
N6 O9 N8 O10 27(3) . . . . ?
N7 O9 N8 O10 81(3) . . . . ?
O5 O9 N8 O10 84.3(4) . . . . ?
O6 O9 N8 O10 -32.7(5) . . . . ?
O4 O9 N8 O10 -156.4(5) . . . . ?
O11 O9 N8 O12 -68.4 . . . . ?
N6 O9 N8 O12 -166(3) . . . . ?
N7 O9 N8 O12 -111(3) . . . . ?
O5 O9 N8 O12 -108.5(4) . . . . ?
O6 O9 N8 O12 134.4(5) . . . . ?
O4 O9 N8 O12 10.7(5) . . . . ?
O11 O9 N8 O7 94.1(6) . . . . ?
N6 O9 N8 O7 -3(3) . . . . ?
N7 O9 N8 O7 51(3) . . . . ?
O5 O9 N8 O7 53.9(4) . . . . ?
O6 O9 N8 O7 -63.1(3) . . . . ?
O4 O9 N8 O7 173.2(6) . . . . ?
O11 O9 N8 O6 157.2(5) . . . . ?
N6 O9 N8 O6 60(3) . . . . ?
N7 O9 N8 O6 114(3) . . . . ?
O5 O9 N8 O6 117.0(4) . . . . ?
O4 O9 N8 O6 -123.7(5) . . . . ?
O11 O9 N8 O5 40.2(4) . . . . ?
N6 O9 N8 O5 -57(3) . . . . ?
N7 O9 N8 O5 -3(3) . . . . ?
O6 O9 N8 O5 -117.0(4) . . . . ?
O4 O9 N8 O5 119.3(5) . . . . ?
O10 O6 N8 O4 151.5(4) . . . . ?
N6 O6 N8 O4 -85.7(7) . . . . ?
N7 O6 N8 O4 -117(2) . . . . ?
O9 O6 N8 O4 -70.4(4) . . . . ?
O7 O6 N8 O4 165.7(5) . . . . ?
O10 O6 N8 O8 112.4(3) . . . . ?
N6 O6 N8 O8 -124.8(7) . . . . ?
N7 O6 N8 O8 -156(2) . . . . ?
O9 O6 N8 O8 -109.5(2) . . . . ?
O7 O6 N8 O8 126.6(4) . . . . ?
O10 O6 N8 O11 -128.8(3) . . . . ?
N6 O6 N8 O11 -6.0(6) . . . . ?
N7 O6 N8 O11 -37(2) . . . . ?
O9 O6 N8 O11 9.28(18) . . . . ?
O7 O6 N8 O11 -114.7(4) . . . . ?
N6 O6 N8 O10 122.8(6) . . . . ?
N7 O6 N8 O10 92(2) . . . . ?
O9 O6 N8 O10 138.1(5) . . . . ?
O7 O6 N8 O10 14.1(6) . . . . ?
O10 O6 N8 O12 93.2(6) . . . . ?
N6 O6 N8 O12 -144.0(8) . . . . ?
N7 O6 N8 O12 -175(2) . . . . ?
O9 O6 N8 O12 -128.7(3) . . . . ?
O7 O6 N8 O12 107.4(5) . . . . ?
O10 O6 N8 O7 -14.1(6) . . . . ?
N6 O6 N8 O7 108.7(8) . . . . ?
N7 O6 N8 O7 78(2) . . . . ?
O9 O6 N8 O7 124.0(4) . . . . ?
O10 O6 N8 O9 -138.1(5) . . . . ?
N6 O6 N8 O9 -15.3(7) . . . . ?
N7 O6 N8 O9 -46(2) . . . . ?
O7 O6 N8 O9 -124.0(4) . . . . ?
O10 O6 N8 O5 -89.1(5) . . . . ?
N6 O6 N8 O5 33.7(5) . . . . ?
N7 O6 N8 O5 2.8(19) . . . . ?
O9 O6 N8 O5 49.0(4) . . . . ?
O7 O6 N8 O5 -74.9(3) . . . . ?
O11 O5 N8 O4 45.2(8) . . . . ?
N6 O5 N8 O4 86.1(7) . . . . ?
N7 O5 N8 O4 94(22) . . . . ?
O9 O5 N8 O4 69.5(6) . . . . ?
O7 O5 N8 O4 -159.6(6) . . . . ?
O11 O5 N8 O8 77.1(6) . . . . ?
N6 O5 N8 O8 118.0(7) . . . . ?
N7 O5 N8 O8 125(22) . . . . ?
O9 O5 N8 O8 101.4(4) . . . . ?
O7 O5 N8 O8 -127.7(5) . . . . ?
N6 O5 N8 O11 40.8(10) . . . . ?
N7 O5 N8 O11 48(23) . . . . ?
O9 O5 N8 O11 24.3(2) . . . . ?
O7 O5 N8 O11 155.2(4) . . . . ?
O11 O5 N8 O10 -130.4(4) . . . . ?
N6 O5 N8 O10 -89.6(7) . . . . ?
N7 O5 N8 O10 -82(22) . . . . ?
O9 O5 N8 O10 -106.1(2) . . . . ?
O7 O5 N8 O10 24.7(4) . . . . ?
O11 O5 N8 O12 99.1(5) . . . . ?
N6 O5 N8 O12 140.0(7) . . . . ?
N7 O5 N8 O12 147(22) . . . . ?
O9 O5 N8 O12 123.5(2) . . . . ?
O7 O5 N8 O12 -105.7(4) . . . . ?
O11 O5 N8 O7 -155.2(4) . . . . ?
N6 O5 N8 O7 -114.3(8) . . . . ?
N7 O5 N8 O7 -107(22) . . . . ?
O9 O5 N8 O7 -130.9(3) . . . . ?
O11 O5 N8 O9 -24.3(2) . . . . ?
N6 O5 N8 O9 16.5(8) . . . . ?
N7 O5 N8 O9 24(22) . . . . ?
O7 O5 N8 O9 130.9(3) . . . . ?
O11 O5 N8 O6 -79.0(5) . . . . ?
N6 O5 N8 O6 -38.2(5) . . . . ?
N7 O5 N8 O6 -31(22) . . . . ?
O9 O5 N8 O6 -54.7(4) . . . . ?
O7 O5 N8 O6 76.1(2) . . . . ?
N7 O7 O10 O6 -37.8(10) . . . . ?
N8 O7 O10 O6 -43.0(12) . . . . ?
N6 O7 O10 O6 -24.6(10) . . . . ?
O5 O7 O10 O6 4.2(14) . . . . ?
N7 O7 O10 N8 5.22(18) . . . . ?
N6 O7 O10 N8 18.4(2) . . . . ?
O6 O7 O10 N8 43.0(12) . . . . ?
O5 O7 O10 N8 47.2(3) . . . . ?
N8 O7 O10 N7 -5.22(18) . . . . ?
N6 O7 O10 N7 13.18(8) . . . . ?
O6 O7 O10 N7 37.8(10) . . . . ?
O5 O7 O10 N7 42.0(3) . . . . ?
N7 O7 O10 N6 -13.18(8) . . . . ?
N8 O7 O10 N6 -18.4(2) . . . . ?
O6 O7 O10 N6 24.6(10) . . . . ?
O5 O7 O10 N6 28.8(4) . . . . ?
N6 O6 O10 O7 28.6(11) . . . . ?
N8 O6 O10 O7 44.2(12) . . . . ?
N7 O6 O10 O7 38.2(11) . . . . ?
O9 O6 O10 O7 10.6(14) . . . . ?
N6 O6 O10 N8 -15.67(16) . . . . ?
N7 O6 O10 N8 -6.0(2) . . . . ?
O9 O6 O10 N8 -33.7(3) . . . . ?
O7 O6 O10 N8 -44.2(12) . . . . ?
N6 O6 O10 N7 -9.62(11) . . . . ?
N8 O6 O10 N7 6.0(2) . . . . ?
O9 O6 O10 N7 -27.6(4) . . . . ?
O7 O6 O10 N7 -38.2(11) . . . . ?
N8 O6 O10 N6 15.67(16) . . . . ?
N7 O6 O10 N6 9.62(11) . . . . ?
O9 O6 O10 N6 -18.0(4) . . . . ?
O7 O6 O10 N6 -28.6(11) . . . . ?
O4 N8 O10 O7 134.2(12) . . . . ?
O8 N8 O10 O7 99.6(7) . . . . ?
O11 N8 O10 O7 -89.3(7) . . . . ?
O12 N8 O10 O7 78.6(7) . . . . ?
O9 N8 O10 O7 -112.1(7) . . . . ?
O6 N8 O10 O7 -151.2(10) . . . . ?
O5 N8 O10 O7 -55.1(6) . . . . ?
O4 N8 O10 O6 -74.6(10) . . . . ?
O8 N8 O10 O6 -109.2(5) . . . . ?
O11 N8 O10 O6 61.9(5) . . . . ?
O12 N8 O10 O6 -130.2(5) . . . . ?
O7 N8 O10 O6 151.2(10) . . . . ?
O9 N8 O10 O6 39.1(5) . . . . ?
O5 N8 O10 O6 96.1(4) . . . . ?
O4 N8 O10 N7 -165(3) . . . . ?
O8 N8 O10 N7 160(3) . . . . ?
O11 N8 O10 N7 -29(3) . . . . ?
O12 N8 O10 N7 139(3) . . . . ?
O7 N8 O10 N7 61(3) . . . . ?
O9 N8 O10 N7 -52(3) . . . . ?
O6 N8 O10 N7 -91(3) . . . . ?
O5 N8 O10 N7 5(2) . . . . ?
O4 N8 O10 N6 -120.5(15) . . . . ?
O8 N8 O10 N6 -155.1(8) . . . . ?
O11 N8 O10 N6 16.0(8) . . . . ?
O12 N8 O10 N6 -176.1(8) . . . . ?
O7 N8 O10 N6 105.3(11) . . . . ?
O9 N8 O10 N6 -6.8(8) . . . . ?
O6 N8 O10 N6 -45.9(6) . . . . ?
O5 N8 O10 N6 50.2(6) . . . . ?
O11 N7 O10 O7 -96.2(8) . . . . ?
O4 N7 O10 O7 128.2(7) . . . . ?
O9 N7 O10 O7 -119.7(6) . . . . ?
O8 N7 O10 O7 101.6(8) . . . . ?
O12 N7 O10 O7 82.9(9) . . . . ?
O5 N7 O10 O7 -55.8(6) . . . . ?
O6 N7 O10 O7 -154.4(9) . . . . ?
O11 N7 O10 O6 58.2(8) . . . . ?
O4 N7 O10 O6 -77.4(6) . . . . ?
O7 N7 O10 O6 154.4(9) . . . . ?
O9 N7 O10 O6 34.7(7) . . . . ?
O8 N7 O10 O6 -104.0(5) . . . . ?
O12 N7 O10 O6 -122.7(5) . . . . ?
O5 N7 O10 O6 98.6(4) . . . . ?
O11 N7 O10 N8 146(3) . . . . ?
O4 N7 O10 N8 10(2) . . . . ?
O7 N7 O10 N8 -118(3) . . . . ?
O9 N7 O10 N8 122(3) . . . . ?
O8 N7 O10 N8 -17(2) . . . . ?
O12 N7 O10 N8 -35(2) . . . . ?
O5 N7 O10 N8 -174(3) . . . . ?
O6 N7 O10 N8 87(3) . . . . ?
O11 N7 O10 N6 25.2(6) . . . . ?
O4 N7 O10 N6 -110.4(5) . . . . ?
O7 N7 O10 N6 121.4(6) . . . . ?
O9 N7 O10 N6 1.7(4) . . . . ?
O8 N7 O10 N6 -137.0(6) . . . . ?
O12 N7 O10 N6 -155.7(5) . . . . ?
O5 N7 O10 N6 65.57(6) . . . . ?
O6 N7 O10 N6 -33.0(4) . . . . ?
O11 N6 O10 O7 -71.7(14) . . . . ?
O9 N6 O10 O7 -121.2(9) . . . . ?
O5 N6 O10 O7 -40.6(7) . . . . ?
O4 N6 O10 O7 94.6(8) . . . . ?
O6 N6 O10 O7 -161.1(9) . . . . ?
O8 N6 O10 O7 86.6(8) . . . . ?
O12 N6 O10 O7 73.9(8) . . . . ?
O11 N6 O10 O6 89.4(13) . . . . ?
O9 N6 O10 O6 39.9(10) . . . . ?
O5 N6 O10 O6 120.5(3) . . . . ?
O4 N6 O10 O6 -104.3(3) . . . . ?
O7 N6 O10 O6 161.1(9) . . . . ?
O8 N6 O10 O6 -112.3(4) . . . . ?
O12 N6 O10 O6 -125.0(4) . . . . ?
O11 N6 O10 N8 -143.0(18) . . . . ?
O9 N6 O10 N8 167.4(14) . . . . ?
O5 N6 O10 N8 -111.9(7) . . . . ?
O4 N6 O10 N8 23.3(7) . . . . ?
O6 N6 O10 N8 127.6(7) . . . . ?
O7 N6 O10 N8 -71.3(11) . . . . ?
O8 N6 O10 N8 15.3(5) . . . . ?
O12 N6 O10 N8 2.6(5) . . . . ?
O11 N6 O10 N7 -127.6(12) . . . . ?
O9 N6 O10 N7 -177.1(7) . . . . ?
O5 N6 O10 N7 -96.46(16) . . . . ?
O4 N6 O10 N7 38.8(5) . . . . ?
O6 N6 O10 N7 143.0(4) . . . . ?
O7 N6 O10 N7 -55.9(6) . . . . ?
O8 N6 O10 N7 30.7(4) . . . . ?
O12 N6 O10 N7 18.0(4) . . . . ?
N7 O9 O11 N6 -4.01(12) . . . . ?
N8 O9 O11 N6 -7.4(3) . . . . ?
O5 O9 O11 N6 72.3(5) . . . . ?
O6 O9 O11 N6 16.2(4) . . . . ?
O4 O9 O11 N6 -51.9(3) . . . . ?
N6 O9 O11 O5 -72.3(5) . . . . ?
N7 O9 O11 O5 -76.3(5) . . . . ?
N8 O9 O11 O5 -79.7(5) . . . . ?
O6 O9 O11 O5 -56.1(6) . . . . ?
O4 O9 O11 O5 -124.2(5) . . . . ?
N6 O9 O11 N7 4.01(12) . . . . ?
N8 O9 O11 N7 -3.4(2) . . . . ?
O5 O9 O11 N7 76.3(5) . . . . ?
O6 O9 O11 N7 20.2(4) . . . . ?
O4 O9 O11 N7 -47.93(17) . . . . ?
N6 O9 O11 N8 7.4(3) . . . . ?
N7 O9 O11 N8 3.4(2) . . . . ?
O5 O9 O11 N8 79.7(5) . . . . ?
O6 O9 O11 N8 23.7(4) . . . . ?
O4 O9 O11 N8 -44.5(2) . . . . ?
N6 O9 O11 O4 51.9(3) . . . . ?
N7 O9 O11 O4 47.93(17) . . . . ?
N8 O9 O11 O4 44.5(2) . . . . ?
O5 O9 O11 O4 124.2(5) . . . . ?
O6 O9 O11 O4 68.2(4) . . . . ?
O5 N6 O11 O9 -126.4(5) . . . . ?
O4 N6 O11 O9 105.8(4) . . . . ?
O6 N6 O11 O9 -18.6(4) . . . . ?
O10 N6 O11 O9 -85.5(10) . . . . ?
O7 N6 O11 O9 -120.5(6) . . . . ?
O8 N6 O11 O9 117.7(4) . . . . ?
O12 N6 O11 O9 133.0(4) . . . . ?
O9 N6 O11 O5 126.4(5) . . . . ?
O4 N6 O11 O5 -127.8(4) . . . . ?
O6 N6 O11 O5 107.8(5) . . . . ?
O10 N6 O11 O5 40.9(15) . . . . ?
O7 N6 O11 O5 5.9(9) . . . . ?
O8 N6 O11 O5 -115.9(5) . . . . ?
O12 N6 O11 O5 -100.6(5) . . . . ?
O9 N6 O11 N7 -163.6(5) . . . . ?
O5 N6 O11 N7 70.0(5) . . . . ?
O4 N6 O11 N7 -57.8(3) . . . . ?
O6 N6 O11 N7 177.8(6) . . . . ?
O10 N6 O11 N7 110.9(13) . . . . ?
O7 N6 O11 N7 75.9(6) . . . . ?
O8 N6 O11 N7 -45.9(4) . . . . ?
O12 N6 O11 N7 -30.6(4) . . . . ?
O9 N6 O11 N8 -148.0(14) . . . . ?
O5 N6 O11 N8 85.6(13) . . . . ?
O4 N6 O11 N8 -42.2(13) . . . . ?
O6 N6 O11 N8 -166.6(15) . . . . ?
O10 N6 O11 N8 127(2) . . . . ?
O7 N6 O11 N8 91.5(15) . . . . ?
O8 N6 O11 N8 -30.2(10) . . . . ?
O12 N6 O11 N8 -15.0(10) . . . . ?
O9 N6 O11 O4 -105.8(4) . . . . ?
O5 N6 O11 O4 127.8(4) . . . . ?
O6 N6 O11 O4 -124.4(2) . . . . ?
O10 N6 O11 O4 168.7(11) . . . . ?
O7 N6 O11 O4 133.7(4) . . . . ?
O8 N6 O11 O4 11.9(5) . . . . ?
O12 N6 O11 O4 27.2(5) . . . . ?
N6 O5 O11 O9 68.2(3) . . . . ?
N7 O5 O11 O9 81.9(3) . . . . ?
N8 O5 O11 O9 82.4(3) . . . . ?
O7 O5 O11 O9 64.5(5) . . . . ?
N7 O5 O11 N6 13.74(14) . . . . ?
O9 O5 O11 N6 -68.2(3) . . . . ?
N8 O5 O11 N6 14.2(4) . . . . ?
O7 O5 O11 N6 -3.7(5) . . . . ?
N6 O5 O11 N7 -13.74(14) . . . . ?
O9 O5 O11 N7 -81.9(3) . . . . ?
N8 O5 O11 N7 0.5(3) . . . . ?
O7 O5 O11 N7 -17.4(4) . . . . ?
N6 O5 O11 N8 -14.2(4) . . . . ?
N7 O5 O11 N8 -0.5(3) . . . . ?
O9 O5 O11 N8 -82.4(3) . . . . ?
O7 O5 O11 N8 -17.9(3) . . . . ?
N6 O5 O11 O4 -45.7(2) . . . . ?
N7 O5 O11 O4 -31.9(2) . . . . ?
O9 O5 O11 O4 -113.9(5) . . . . ?
N8 O5 O11 O4 -31.5(4) . . . . ?
O7 O5 O11 O4 -49.4(6) . . . . ?
O4 N7 O11 O9 96.1(4) . . . . ?
O7 N7 O11 O9 -94.9(5) . . . . ?
O10 N7 O11 O9 -58.8(5) . . . . ?
O8 N7 O11 O9 104.1(4) . . . . ?
O12 N7 O11 O9 122.3(5) . . . . ?
O5 N7 O11 O9 -123.7(6) . . . . ?
O6 N7 O11 O9 -17.6(4) . . . . ?
O4 N7 O11 N6 111.9(4) . . . . ?
O7 N7 O11 N6 -79.1(6) . . . . ?
O10 N7 O11 N6 -42.9(8) . . . . ?
O9 N7 O11 N6 15.8(5) . . . . ?
O8 N7 O11 N6 119.9(5) . . . . ?
O12 N7 O11 N6 138.1(5) . . . . ?
O5 N7 O11 N6 -107.9(6) . . . . ?
O6 N7 O11 N6 -1.7(4) . . . . ?
O4 N7 O11 O5 -140.2(5) . . . . ?
O7 N7 O11 O5 28.8(7) . . . . ?
O10 N7 O11 O5 65.0(9) . . . . ?
O9 N7 O11 O5 123.7(6) . . . . ?
O8 N7 O11 O5 -132.2(5) . . . . ?
O12 N7 O11 O5 -114.0(6) . . . . ?
O6 N7 O11 O5 106.2(4) . . . . ?
O4 N7 O11 N8 33(4) . . . . ?
O7 N7 O11 N8 -158(4) . . . . ?
O10 N7 O11 N8 -122(5) . . . . ?
O9 N7 O11 N8 -63(4) . . . . ?
O8 N7 O11 N8 41(4) . . . . ?
O12 N7 O11 N8 59(4) . . . . ?
O5 N7 O11 N8 173(4) . . . . ?
O6 N7 O11 N8 -81(4) . . . . ?
O7 N7 O11 O4 169.0(3) . . . . ?
O10 N7 O11 O4 -154.8(6) . . . . ?
O9 N7 O11 O4 -96.1(4) . . . . ?
O8 N7 O11 O4 8.0(6) . . . . ?
O12 N7 O11 O4 26.2(6) . . . . ?
O5 N7 O11 O4 140.2(5) . . . . ?
O6 N7 O11 O4 -113.6 . . . . ?
O4 N8 O11 O9 98.2(5) . . . . ?
O8 N8 O11 O9 108.1 . . . . ?
O10 N8 O11 O9 -64.2 . . . . ?
O12 N8 O11 O9 128.1 . . . . ?
O7 N8 O11 O9 -97.0(5) . . . . ?
O6 N8 O11 O9 -20.7(4) . . . . ?
O5 N8 O11 O9 -123.6(6) . . . . ?
O4 N8 O11 N6 129.1(16) . . . . ?
O8 N8 O11 N6 139.1(14) . . . . ?
O10 N8 O11 N6 -33.3(14) . . . . ?
O12 N8 O11 N6 159.0(14) . . . . ?
O7 N8 O11 N6 -66.1(13) . . . . ?
O9 N8 O11 N6 30.9(14) . . . . ?
O6 N8 O11 N6 10.3(12) . . . . ?
O5 N8 O11 N6 -92.7(13) . . . . ?
O4 N8 O11 O5 -138.2(7) . . . . ?
O8 N8 O11 O5 -128.3(6) . . . . ?
O10 N8 O11 O5 59.4(6) . . . . ?
O12 N8 O11 O5 -108.3(6) . . . . ?
O7 N8 O11 O5 26.5(5) . . . . ?
O9 N8 O11 O5 123.6(6) . . . . ?
O6 N8 O11 O5 102.9(5) . . . . ?
O4 N8 O11 N7 -145(4) . . . . ?
O8 N8 O11 N7 -135(4) . . . . ?
O10 N8 O11 N7 53(4) . . . . ?
O12 N8 O11 N7 -115(4) . . . . ?
O7 N8 O11 N7 20(4) . . . . ?
O9 N8 O11 N7 117(4) . . . . ?
O6 N8 O11 N7 96(4) . . . . ?
O5 N8 O11 N7 -7(4) . . . . ?
O8 N8 O11 O4 9.9(5) . . . . ?
O10 N8 O11 O4 -162.4(5) . . . . ?
O12 N8 O11 O4 29.9(5) . . . . ?
O7 N8 O11 O4 164.8(6) . . . . ?
O9 N8 O11 O4 -98.2(5) . . . . ?
O6 N8 O11 O4 -118.8(5) . . . . ?
O5 N8 O11 O4 138.2(7) . . . . ?
O8 O4 O11 O9 -104.1(13) . . . . ?
O12 O4 O11 O9 -121.0(7) . . . . ?
N8 O4 O11 O9 -82.5(4) . . . . ?
N7 O4 O11 O9 -85.5(3) . . . . ?
N6 O4 O11 O9 -69.1(4) . . . . ?
O8 O4 O11 N6 -35.0(13) . . . . ?
O12 O4 O11 N6 -51.9(8) . . . . ?
N8 O4 O11 N6 -13.4(5) . . . . ?
N7 O4 O11 N6 -16.38(18) . . . . ?
O9 O4 O11 N6 69.1(4) . . . . ?
O8 O4 O11 O5 25.5(14) . . . . ?
O12 O4 O11 O5 8.6(9) . . . . ?
N8 O4 O11 O5 47.1(7) . . . . ?
N7 O4 O11 O5 44.2(4) . . . . ?
N6 O4 O11 O5 60.5(4) . . . . ?
O9 O4 O11 O5 129.6(6) . . . . ?
O8 O4 O11 N7 -18.7(12) . . . . ?
O12 O4 O11 N7 -35.6(7) . . . . ?
N8 O4 O11 N7 3.0(4) . . . . ?
N6 O4 O11 N7 16.38(18) . . . . ?
O9 O4 O11 N7 85.5(3) . . . . ?
O8 O4 O11 N8 -21.6(9) . . . . ?
O12 O4 O11 N8 -38.5(4) . . . . ?
N7 O4 O11 N8 -3.0(4) . . . . ?
N6 O4 O11 N8 13.4(5) . . . . ?
O9 O4 O11 N8 82.5(4) . . . . ?
O8 O4 O12 N8 -105.2(7) . . . . ?
N7 O4 O12 N8 5.0(3) . . . . ?
N6 O4 O12 N8 3.9(2) . . . . ?
O11 O4 O12 N8 31.3(3) . . . . ?
O9 O4 O12 N8 10.4(4) . . . . ?
O8 O4 O12 N7 -110.3(7) . . . . ?
N8 O4 O12 N7 -5.0(3) . . . . ?
N6 O4 O12 N7 -1.18(14) . . . . ?
O11 O4 O12 N7 26.2(5) . . . . ?
O9 O4 O12 N7 5.3(6) . . . . ?
O8 O4 O12 N6 -109.1(7) . . . . ?
N8 O4 O12 N6 -3.9(2) . . . . ?
N7 O4 O12 N6 1.18(14) . . . . ?
O11 O4 O12 N6 27.4(4) . . . . ?
O9 O4 O12 N6 6.5(5) . . . . ?
O8 N8 O12 O4 32.4(6) . . . . ?
O11 N8 O12 O4 -41.1(6) . . . . ?
O10 N8 O12 O4 151.4(6) . . . . ?
O7 N8 O12 O4 -177.4(7) . . . . ?
O9 N8 O12 O4 -14.3(6) . . . . ?
O6 N8 O12 O4 87.5(6) . . . . ?
O5 N8 O12 O4 -89.7(5) . . . . ?
O4 N8 O12 N7 86(3) . . . . ?
O8 N8 O12 N7 118(3) . . . . ?
O11 N8 O12 N7 45(3) . . . . ?
O10 N8 O12 N7 -123(3) . . . . ?
O7 N8 O12 N7 -91(3) . . . . ?
O9 N8 O12 N7 72(3) . . . . ?
O6 N8 O12 N7 173(3) . . . . ?
O5 N8 O12 N7 -4(3) . . . . ?
O4 N8 O12 N6 21.3(13) . . . . ?
O8 N8 O12 N6 53.7(15) . . . . ?
O11 N8 O12 N6 -19.8(15) . . . . ?
O10 N8 O12 N6 172.7(15) . . . . ?
O7 N8 O12 N6 -156.0(18) . . . . ?
O9 N8 O12 N6 7.0(15) . . . . ?
O6 N8 O12 N6 108.9(17) . . . . ?
O5 N8 O12 N6 -68.4(15) . . . . ?
O11 N7 O12 O4 -38.0(8) . . . . ?
O7 N7 O12 O4 173.9(2) . . . . ?
O10 N7 O12 O4 143.0(5) . . . . ?
O9 N7 O12 O4 -7.7(9) . . . . ?
O8 N7 O12 O4 31.0(5) . . . . ?
O5 N7 O12 O4 -93.0(5) . . . . ?
O6 N7 O12 O4 85.8(4) . . . . ?
O11 N7 O12 N8 -129(3) . . . . ?
O4 N7 O12 N8 -91(3) . . . . ?
O7 N7 O12 N8 83(3) . . . . ?
O10 N7 O12 N8 52(2) . . . . ?
O9 N7 O12 N8 -99(3) . . . . ?
O8 N7 O12 N8 -60(3) . . . . ?
O5 N7 O12 N8 176(3) . . . . ?
O6 N7 O12 N8 -6(3) . . . . ?
O11 N7 O12 N6 -45.0(6) . . . . ?
O4 N7 O12 N6 -7.1(8) . . . . ?
O7 N7 O12 N6 166.9(6) . . . . ?
O10 N7 O12 N6 135.9(9) . . . . ?
O9 N7 O12 N6 -14.7(6) . . . . ?
O8 N7 O12 N6 23.9(6) . . . . ?
O5 N7 O12 N6 -100.1(5) . . . . ?
O6 N7 O12 N6 78.7(6) . . . . ?
O11 N6 O12 O4 -50.1(8) . . . . ?
O9 N6 O12 O4 -13.3(10) . . . . ?
O5 N6 O12 O4 -106.1(4) . . . . ?
O6 N6 O12 O4 101.5(3) . . . . ?
O10 N6 O12 O4 150.4(6) . . . . ?
O7 N6 O12 O4 176.6(4) . . . . ?
O8 N6 O12 O4 32.9(6) . . . . ?
O11 N6 O12 N8 154(2) . . . . ?
O9 N6 O12 N8 -170(2) . . . . ?
O5 N6 O12 N8 97.5(16) . . . . ?
O4 N6 O12 N8 -156.4(15) . . . . ?
O6 N6 O12 N8 -54.9(15) . . . . ?
O10 N6 O12 N8 -5.9(12) . . . . ?
O7 N6 O12 N8 20.2(16) . . . . ?
O8 N6 O12 N8 -123.5(16) . . . . ?
O11 N6 O12 N7 122.2(7) . . . . ?
O9 N6 O12 N7 158.9(9) . . . . ?
O5 N6 O12 N7 66.1(5) . . . . ?
O4 N6 O12 N7 172.2(9) . . . . ?
O6 N6 O12 N7 -86.3(6) . . . . ?
O10 N6 O12 N7 -37.3(7) . . . . ?
O7 N6 O12 N7 -11.2(5) . . . . ?
O8 N6 O12 N7 -154.9(6) . . . . ?

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
N3 H3N O1 0.84(3) 2.23(3) 2.936(3) 143(2) 2_665
N4 H4N O6 0.82(3) 2.26(3) 2.947(5) 142(3) .
N4 H4N O5 0.82(3) 2.32(3) 3.114(5) 162(3) .
N4 H4N O9 0.82(3) 2.42(3) 3.211(6) 163(3) .
N4 H4N O10 0.82(3) 2.47(3) 3.152(6) 141(2) .
N4 H4N O7 0.82(3) 2.59(3) 3.283(6) 143(2) .
N4 H4N O11 0.82(3) 2.62(3) 3.429(6) 170(3) .
N4 H4N N6 0.82(3) 2.63(3) 3.439(4) 169(3) .
O13 H13A O10 0.84 1.96 2.770(9) 161.7 .
O13 H13A O7 0.84 2.15 2.891(8) 146.7 .
O13 H13A N8 0.84 2.69 3.476(8) 157.1 .

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        28.20
_diffrn_measured_fraction_theta_full 0.934
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.071

#===END

data_lfl60
_database_code_CSD               200931

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H40 Cd N6 O7'
_chemical_formula_weight         649.03

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c     '
_symmetry_Int_Tables_number      14

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                   8.330(2)
_cell_length_b                   15.976(4)
_cell_length_c                   22.011(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.475(4)
_cell_angle_gamma                90.00
_cell_volume                     2904.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    980
_cell_measurement_theta_min      2.824
_cell_measurement_theta_max      27.727

_exptl_crystal_description       priamatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_process_details   
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995)
;

_exptl_special_details           
; 
? 
;

_diffrn_crystal_treatment        
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         316
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.1
_diffrn_reflns_number            28544
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.31
_reflns_number_total             6914
_reflns_number_gt                5815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_publication_material  ?

_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^)+(0.0200P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.471
_refine_ls_restrained_S_all      1.471
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.133317(15) 0.437050(7) 0.747055(6) 0.02616(5) Uani 1 1 d . . .
O1 O -0.13356(15) 0.41125(8) 0.70045(6) 0.0366(3) Uani 1 1 d . . .
O2 O 0.02438(16) 0.30464(8) 0.69898(7) 0.0460(4) Uani 1 1 d . . .
O3 O -0.22216(15) 0.29750(8) 0.65322(6) 0.0389(3) Uani 1 1 d . . .
N1 N 0.26043(18) 0.46284(10) 0.65865(7) 0.0331(4) Uani 1 1 d . . .
N2 N 0.0874(2) 0.57488(9) 0.76223(7) 0.0300(3) Uani 1 1 d . . .
H2N H -0.006(2) 0.5806(11) 0.7451(9) 0.030(5) Uiso 1 1 d . . .
N3 N 0.07727(18) 0.43267(9) 0.84993(7) 0.0321(3) Uani 1 1 d . . .
N4 N 0.36702(18) 0.36612(10) 0.77242(8) 0.0330(4) Uani 1 1 d . . .
H4N H 0.345(2) 0.3191(12) 0.7661(8) 0.028(5) Uiso 1 1 d . . .
N5 N -0.11201(18) 0.33663(9) 0.68361(6) 0.0303(3) Uani 1 1 d . . .
C1 C 0.3331(2) 0.54756(11) 0.66028(9) 0.0355(4) Uani 1 1 d . . .
H1A H 0.3778 0.5573 0.6213 0.043 Uiso 1 1 calc R . .
H1B H 0.4243 0.5497 0.6939 0.043 Uiso 1 1 calc R . .
C2 C 0.2141(2) 0.61818(12) 0.66956(9) 0.0398(5) Uani 1 1 d . . .
H2A H 0.2524 0.6700 0.6515 0.048 Uiso 1 1 calc R . .
H2B H 0.1076 0.6040 0.6464 0.048 Uiso 1 1 calc R . .
C3 C 0.1900(3) 0.63616(12) 0.73496(9) 0.0381(5) Uani 1 1 d . . .
H3A H 0.2973 0.6379 0.7602 0.046 Uiso 1 1 calc R . .
H3B H 0.1406 0.6923 0.7368 0.046 Uiso 1 1 calc R . .
C4 C 0.0917(2) 0.58904(12) 0.82896(8) 0.0361(4) Uani 1 1 d . . .
H4A H 0.0394 0.6432 0.8360 0.043 Uiso 1 1 calc R . .
H4B H 0.2056 0.5917 0.8485 0.043 Uiso 1 1 calc R . .
C5 C 0.0036(2) 0.51824(12) 0.85793(9) 0.0389(5) Uani 1 1 d . . .
H5A H 0.0059 0.5297 0.9022 0.047 Uiso 1 1 calc R . .
H5B H -0.1111 0.5175 0.8393 0.047 Uiso 1 1 calc R . .
C6 C 0.2238(2) 0.42312(12) 0.89520(9) 0.0396(5) Uani 1 1 d . . .
H6A H 0.1898 0.4141 0.9362 0.047 Uiso 1 1 calc R . .
H6B H 0.2863 0.4760 0.8968 0.047 Uiso 1 1 calc R . .
C7 C 0.3348(3) 0.35124(13) 0.88170(9) 0.0439(5) Uani 1 1 d . . .
H7A H 0.4001 0.3344 0.9206 0.053 Uiso 1 1 calc R . .
H7B H 0.2664 0.3028 0.8670 0.053 Uiso 1 1 calc R . .
C8 C 0.4477(2) 0.36914(13) 0.83576(9) 0.0452(5) Uani 1 1 d . . .
H8A H 0.4958 0.4253 0.8439 0.054 Uiso 1 1 calc R . .
H8B H 0.5368 0.3277 0.8407 0.054 Uiso 1 1 calc R . .
C9 C 0.4811(2) 0.38930(12) 0.72778(10) 0.0424(5) Uani 1 1 d . . .
H9A H 0.5659 0.3458 0.7283 0.051 Uiso 1 1 calc R . .
H9B H 0.5347 0.4430 0.7404 0.051 Uiso 1 1 calc R . .
C10 C 0.3929(2) 0.39766(13) 0.66357(9) 0.0411(5) Uani 1 1 d . . .
H10A H 0.4718 0.4127 0.6354 0.049 Uiso 1 1 calc R . .
H10B H 0.3450 0.3429 0.6503 0.049 Uiso 1 1 calc R . .
C11 C 0.1437(2) 0.44756(12) 0.60273(9) 0.0354(4) Uani 1 1 d . . .
H11A H 0.0528 0.4874 0.6028 0.043 Uiso 1 1 calc R . .
H11B H 0.0989 0.3905 0.6056 0.043 Uiso 1 1 calc R . .
C12 C 0.2084(2) 0.45524(12) 0.54170(9) 0.0346(4) Uani 1 1 d . . .
C13 C 0.2532(3) 0.38455(13) 0.51142(10) 0.0464(5) Uani 1 1 d . . .
H13 H 0.2531 0.3315 0.5310 0.056 Uiso 1 1 calc R . .
C14 C 0.2983(3) 0.39001(15) 0.45287(10) 0.0530(6) Uani 1 1 d . . .
H14 H 0.3266 0.3408 0.4324 0.064 Uiso 1 1 calc R . .
C15 C 0.3018(2) 0.46649(15) 0.42459(10) 0.0454(5) Uani 1 1 d . . .
H15 H 0.3305 0.4703 0.3843 0.055 Uiso 1 1 calc R . .
C16 C 0.2634(2) 0.53761(14) 0.45493(10) 0.0435(5) Uani 1 1 d . . .
H16 H 0.2701 0.5909 0.4363 0.052 Uiso 1 1 calc R . .
C17 C 0.2155(2) 0.53158(13) 0.51230(9) 0.0392(5) Uani 1 1 d . . .
H17 H 0.1864 0.5810 0.5322 0.047 Uiso 1 1 calc R . .
C18 C -0.0458(2) 0.36576(11) 0.85356(8) 0.0337(4) Uani 1 1 d . . .
H18A H -0.0003 0.3125 0.8404 0.040 Uiso 1 1 calc R . .
H18B H -0.1415 0.3792 0.8236 0.040 Uiso 1 1 calc R . .
C19 C -0.1033(2) 0.35131(11) 0.91535(8) 0.0336(4) Uani 1 1 d . . .
C20 C -0.2170(2) 0.40352(13) 0.93709(9) 0.0380(4) Uani 1 1 d . . .
H20 H -0.2568 0.4509 0.9137 0.046 Uiso 1 1 calc R . .
C21 C -0.2727(3) 0.38701(14) 0.99259(9) 0.0450(5) Uani 1 1 d . . .
H21 H -0.3499 0.4233 1.0069 0.054 Uiso 1 1 calc R . .
C22 C -0.2174(3) 0.31862(14) 1.02703(9) 0.0490(5) Uani 1 1 d . . .
H22 H -0.2573 0.3071 1.0647 0.059 Uiso 1 1 calc R . .
C23 C -0.1041(3) 0.26718(14) 1.00646(9) 0.0519(6) Uani 1 1 d . . .
H23 H -0.0643 0.2203 1.0303 0.062 Uiso 1 1 calc R . .
C24 C -0.0471(3) 0.28315(13) 0.95109(9) 0.0440(5) Uani 1 1 d . . .
H24 H 0.0314 0.2470 0.9375 0.053 Uiso 1 1 calc R . .
O4 O 0.4159(2) 0.19003(11) 0.74226(11) 0.0902(7) Uani 1 1 d . . .
O5 O 0.2193(2) 0.17695(11) 0.79639(8) 0.0635(4) Uani 1 1 d . . .
O6 O 0.2913(2) 0.07355(9) 0.74411(9) 0.0647(5) Uani 1 1 d . . .
N6 N 0.3084(2) 0.14671(10) 0.76146(9) 0.0475(5) Uani 1 1 d . . .
O7 O 0.4460(2) 0.08406(13) 0.62595(12) 0.0807(6) Uani 1 1 d . . .
H7O H 0.431(4) 0.0878(19) 0.6659(14) 0.089(12) Uiso 1 1 d . . .
C25 C 0.3739(4) 0.1489(2) 0.59073(17) 0.1080(12) Uani 1 1 d . . .
H25A H 0.2625 0.1564 0.5996 0.162 Uiso 1 1 calc R . .
H25B H 0.3730 0.1356 0.5472 0.162 Uiso 1 1 calc R . .
H25C H 0.4352 0.2006 0.6004 0.162 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
Cd1 0.02685(7) 0.02467(7) 0.02675(8) -0.00149(5) 0.00267(5) -0.00182(5)
O1 0.0392(8) 0.0341(7) 0.0369(8) -0.0100(6) 0.0068(6) -0.0061(6)
O2 0.0369(8) 0.0330(7) 0.0649(10) 0.0048(7) -0.0058(7) -0.0040(6)
O3 0.0405(8) 0.0381(7) 0.0361(7) -0.0080(6) -0.0027(6) -0.0097(6)
N1 0.0346(9) 0.0343(8) 0.0309(9) -0.0003(7) 0.0057(7) -0.0073(7)
N2 0.0307(9) 0.0281(8) 0.0310(8) -0.0007(6) 0.0038(7) 0.0012(7)
N3 0.0321(8) 0.0370(9) 0.0264(8) -0.0022(7) 0.0012(6) -0.0047(7)
N4 0.0323(9) 0.0226(8) 0.0428(10) -0.0002(7) 0.0007(7) -0.0011(7)
N5 0.0358(9) 0.0310(8) 0.0244(8) 0.0024(6) 0.0048(6) -0.0091(7)
C1 0.0344(10) 0.0375(11) 0.0352(11) -0.0009(8) 0.0065(8) -0.0066(8)
C2 0.0448(12) 0.0336(11) 0.0417(12) 0.0055(9) 0.0090(9) 0.0048(9)
C3 0.0487(12) 0.0279(10) 0.0403(11) 0.0044(8) 0.0148(9) 0.0016(9)
C4 0.0440(11) 0.0331(10) 0.0321(10) -0.0042(8) 0.0084(9) -0.0013(8)
C5 0.0404(11) 0.0423(11) 0.0355(11) 0.0024(9) 0.0104(9) 0.0000(9)
C6 0.0414(11) 0.0420(12) 0.0332(11) 0.0002(9) -0.0032(9) -0.0080(9)
C7 0.0496(13) 0.0385(11) 0.0400(12) 0.0023(9) -0.0082(10) 0.0024(9)
C8 0.0412(12) 0.0439(12) 0.0467(13) -0.0005(10) -0.0082(10) 0.0053(9)
C9 0.0279(10) 0.0302(10) 0.0706(15) -0.0005(10) 0.0123(10) 0.0024(8)
C10 0.0425(12) 0.0354(11) 0.0491(13) -0.0013(10) 0.0204(10) 0.0026(9)
C11 0.0320(10) 0.0430(11) 0.0324(10) -0.0073(8) 0.0082(8) -0.0067(8)
C12 0.0272(9) 0.0444(11) 0.0330(10) -0.0062(9) 0.0074(8) -0.0089(8)
C13 0.0572(14) 0.0391(12) 0.0465(13) -0.0068(10) 0.0209(11) -0.0103(10)
C14 0.0606(15) 0.0543(14) 0.0490(14) -0.0147(11) 0.0254(11) -0.0075(11)
C15 0.0353(11) 0.0664(15) 0.0364(12) -0.0026(11) 0.0114(9) -0.0079(10)
C16 0.0389(11) 0.0545(13) 0.0364(11) 0.0064(10) 0.0026(9) -0.0041(10)
C17 0.0375(11) 0.0452(12) 0.0343(11) -0.0024(9) 0.0023(9) 0.0038(9)
C18 0.0418(11) 0.0320(10) 0.0263(10) -0.0007(8) 0.0015(8) -0.0073(8)
C19 0.0408(11) 0.0346(10) 0.0238(9) -0.0011(8) -0.0026(8) -0.0102(8)
C20 0.0402(11) 0.0404(11) 0.0318(11) 0.0036(9) -0.0019(9) -0.0078(9)
C21 0.0504(13) 0.0490(13) 0.0364(12) -0.0064(10) 0.0084(10) -0.0090(10)
C22 0.0654(15) 0.0556(14) 0.0257(10) 0.0018(10) 0.0051(10) -0.0170(12)
C23 0.0715(16) 0.0474(13) 0.0353(12) 0.0136(10) 0.0013(11) -0.0089(12)
C24 0.0578(13) 0.0364(11) 0.0379(12) 0.0047(9) 0.0062(10) -0.0026(10)
O4 0.0475(10) 0.0416(10) 0.187(2) 0.0056(12) 0.0382(12) -0.0035(8)
O5 0.0671(11) 0.0597(11) 0.0615(11) -0.0040(9) 0.0004(9) 0.0015(9)
O6 0.0596(11) 0.0317(8) 0.0942(14) -0.0095(8) -0.0221(9) -0.0028(7)
N6 0.0386(10) 0.0264(9) 0.0713(13) 0.0076(9) -0.0158(9) 0.0016(8)
O7 0.0735(14) 0.0625(13) 0.1047(19) -0.0203(13) 0.0058(13) 0.0143(10)
C25 0.114(3) 0.081(2) 0.140(3) 0.019(2) 0.057(2) 0.024(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.2589(16) . ?
Cd1 N2 2.2671(16) . ?
Cd1 O1 2.3603(14) . ?
Cd1 N1 2.3692(16) . ?
Cd1 N3 2.3718(16) . ?
Cd1 O2 2.4837(14) . ?
O1 N5 1.2682(19) . ?
O2 N5 1.2516(19) . ?
O3 N5 1.2329(18) . ?
N1 C1 1.481(2) . ?
N1 C11 1.486(2) . ?
N1 C10 1.511(2) . ?
N2 C3 1.477(2) . ?
N2 C4 1.482(2) . ?
N2 H2N 0.82(2) . ?
N3 C6 1.480(2) . ?
N3 C18 1.490(2) . ?
N3 C5 1.518(2) . ?
N4 C8 1.467(2) . ?
N4 C9 1.499(2) . ?
N4 H4N 0.781(19) . ?
C1 C2 1.533(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.507(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.532(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.385(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.389(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O4 N6 1.248(2) . ?
O5 N6 1.235(2) . ?
O6 N6 1.232(2) . ?
O7 C25 1.383(4) . ?
O7 H7O 0.91(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N2 127.40(6) . . ?
N4 Cd1 O1 138.81(5) . . ?
N2 Cd1 O1 93.79(5) . . ?
N4 Cd1 N1 80.06(6) . . ?
N2 Cd1 N1 93.10(6) . . ?
O1 Cd1 N1 99.77(5) . . ?
N4 Cd1 N3 91.12(6) . . ?
N2 Cd1 N3 80.22(5) . . ?
O1 Cd1 N3 96.81(5) . . ?
N1 Cd1 N3 162.51(5) . . ?
N4 Cd1 O2 86.18(5) . . ?
N2 Cd1 O2 146.17(5) . . ?
O1 Cd1 O2 52.76(4) . . ?
N1 Cd1 O2 88.61(5) . . ?
N3 Cd1 O2 105.98(5) . . ?
N5 O1 Cd1 97.47(10) . . ?
N5 O2 Cd1 92.05(10) . . ?
C1 N1 C11 113.05(15) . . ?
C1 N1 C10 109.61(15) . . ?
C11 N1 C10 109.83(15) . . ?
C1 N1 Cd1 111.34(11) . . ?
C11 N1 Cd1 109.72(11) . . ?
C10 N1 Cd1 102.80(11) . . ?
C3 N2 C4 111.14(15) . . ?
C3 N2 Cd1 117.79(12) . . ?
C4 N2 Cd1 108.15(11) . . ?
C3 N2 H2N 107.5(13) . . ?
C4 N2 H2N 109.8(14) . . ?
Cd1 N2 H2N 102.0(13) . . ?
C6 N3 C18 113.76(14) . . ?
C6 N3 C5 108.97(14) . . ?
C18 N3 C5 110.41(15) . . ?
C6 N3 Cd1 113.48(12) . . ?
C18 N3 Cd1 107.13(10) . . ?
C5 N3 Cd1 102.52(10) . . ?
C8 N4 C9 111.34(16) . . ?
C8 N4 Cd1 119.44(13) . . ?
C9 N4 Cd1 108.25(11) . . ?
C8 N4 H4N 105.5(13) . . ?
C9 N4 H4N 105.9(14) . . ?
Cd1 N4 H4N 105.4(13) . . ?
O3 N5 O2 121.66(15) . . ?
O3 N5 O1 120.77(15) . . ?
O2 N5 O1 117.58(14) . . ?
N1 C1 C2 113.97(16) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 115.88(16) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 C2 114.69(16) . . ?
N2 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 C5 110.40(16) . . ?
N2 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C4 113.21(16) . . ?
N3 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N3 C6 C7 114.43(16) . . ?
N3 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 115.95(17) . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N4 C8 C7 112.70(17) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C10 111.26(16) . . ?
N4 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 C9 112.91(15) . . ?
N1 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 C12 116.79(15) . . ?
N1 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
N1 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C17 C12 C13 117.52(18) . . ?
C17 C12 C11 121.78(17) . . ?
C13 C12 C11 120.58(18) . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 121.7(2) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
N3 C18 C19 117.19(14) . . ?
N3 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
N3 C18 H18B 108.0 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C24 C19 C20 117.99(18) . . ?
C24 C19 C18 120.30(18) . . ?
C20 C19 C18 121.68(17) . . ?
C21 C20 C19 120.59(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
O6 N6 O5 120.6(2) . . ?
O6 N6 O4 118.7(2) . . ?
O5 N6 O4 120.65(19) . . ?
C25 O7 H7O 113(2) . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cd1 O1 N5 -7.49(14) . . . . ?
N2 Cd1 O1 N5 172.36(10) . . . . ?
N1 Cd1 O1 N5 78.55(10) . . . . ?
N3 Cd1 O1 N5 -107.06(10) . . . . ?
O2 Cd1 O1 N5 -2.14(9) . . . . ?
N4 Cd1 O2 N5 178.63(10) . . . . ?
N2 Cd1 O2 N5 -7.74(15) . . . . ?
O1 Cd1 O2 N5 2.15(9) . . . . ?
N1 Cd1 O2 N5 -101.24(10) . . . . ?
N3 Cd1 O2 N5 88.56(10) . . . . ?
N4 Cd1 N1 C1 -101.24(12) . . . . ?
N2 Cd1 N1 C1 26.20(13) . . . . ?
O1 Cd1 N1 C1 120.59(12) . . . . ?
N3 Cd1 N1 C1 -40.6(2) . . . . ?
O2 Cd1 N1 C1 172.39(12) . . . . ?
N4 Cd1 N1 C11 132.84(13) . . . . ?
N2 Cd1 N1 C11 -99.71(12) . . . . ?
O1 Cd1 N1 C11 -5.32(12) . . . . ?
N3 Cd1 N1 C11 -166.49(15) . . . . ?
O2 Cd1 N1 C11 46.48(12) . . . . ?
N4 Cd1 N1 C10 16.04(11) . . . . ?
N2 Cd1 N1 C10 143.48(12) . . . . ?
O1 Cd1 N1 C10 -122.12(11) . . . . ?
N3 Cd1 N1 C10 76.7(2) . . . . ?
O2 Cd1 N1 C10 -70.33(11) . . . . ?
N4 Cd1 N2 C3 57.68(16) . . . . ?
O1 Cd1 N2 C3 -122.19(14) . . . . ?
N1 Cd1 N2 C3 -22.17(14) . . . . ?
N3 Cd1 N2 C3 141.55(14) . . . . ?
O2 Cd1 N2 C3 -114.31(15) . . . . ?
N4 Cd1 N2 C4 -69.31(14) . . . . ?
O1 Cd1 N2 C4 110.82(12) . . . . ?
N1 Cd1 N2 C4 -149.16(12) . . . . ?
N3 Cd1 N2 C4 14.55(12) . . . . ?
O2 Cd1 N2 C4 118.70(13) . . . . ?
N4 Cd1 N3 C6 24.45(12) . . . . ?
N2 Cd1 N3 C6 -103.36(12) . . . . ?
O1 Cd1 N3 C6 163.95(11) . . . . ?
N1 Cd1 N3 C6 -34.7(2) . . . . ?
O2 Cd1 N3 C6 110.80(11) . . . . ?
N4 Cd1 N3 C18 -101.95(12) . . . . ?
N2 Cd1 N3 C18 130.24(12) . . . . ?
O1 Cd1 N3 C18 37.55(12) . . . . ?
N1 Cd1 N3 C18 -161.13(16) . . . . ?
O2 Cd1 N3 C18 -15.60(12) . . . . ?
N4 Cd1 N3 C5 141.81(11) . . . . ?
N2 Cd1 N3 C5 14.00(11) . . . . ?
O1 Cd1 N3 C5 -78.70(11) . . . . ?
N1 Cd1 N3 C5 82.6(2) . . . . ?
O2 Cd1 N3 C5 -131.85(11) . . . . ?
N2 Cd1 N4 C8 54.14(16) . . . . ?
O1 Cd1 N4 C8 -126.06(14) . . . . ?
N1 Cd1 N4 C8 140.43(15) . . . . ?
N3 Cd1 N4 C8 -24.38(15) . . . . ?
O2 Cd1 N4 C8 -130.32(15) . . . . ?
N2 Cd1 N4 C9 -74.62(14) . . . . ?
O1 Cd1 N4 C9 105.18(13) . . . . ?
N1 Cd1 N4 C9 11.66(12) . . . . ?
N3 Cd1 N4 C9 -153.14(12) . . . . ?
O2 Cd1 N4 C9 100.92(12) . . . . ?
Cd1 O2 N5 O3 176.43(13) . . . . ?
Cd1 O2 N5 O1 -3.60(14) . . . . ?
Cd1 O1 N5 O3 -176.21(13) . . . . ?
Cd1 O1 N5 O2 3.82(15) . . . . ?
C11 N1 C1 C2 69.6(2) . . . . ?
C10 N1 C1 C2 -167.49(15) . . . . ?
Cd1 N1 C1 C2 -54.42(18) . . . . ?
N1 C1 C2 C3 84.1(2) . . . . ?
C4 N2 C3 C2 170.71(16) . . . . ?
Cd1 N2 C3 C2 45.2(2) . . . . ?
C1 C2 C3 N2 -76.0(2) . . . . ?
C3 N2 C4 C5 -172.42(16) . . . . ?
Cd1 N2 C4 C5 -41.67(18) . . . . ?
C6 N3 C5 C4 78.74(19) . . . . ?
C18 N3 C5 C4 -155.64(15) . . . . ?
Cd1 N3 C5 C4 -41.78(17) . . . . ?
N2 C4 C5 N3 59.9(2) . . . . ?
C18 N3 C6 C7 72.0(2) . . . . ?
C5 N3 C6 C7 -164.35(16) . . . . ?
Cd1 N3 C6 C7 -50.82(19) . . . . ?
N3 C6 C7 C8 81.6(2) . . . . ?
C9 N4 C8 C7 176.62(16) . . . . ?
Cd1 N4 C8 C7 49.3(2) . . . . ?
C6 C7 C8 N4 -78.0(2) . . . . ?
C8 N4 C9 C10 -172.26(16) . . . . ?
Cd1 N4 C9 C10 -39.06(18) . . . . ?
C1 N1 C10 C9 75.32(19) . . . . ?
C11 N1 C10 C9 -159.91(16) . . . . ?
Cd1 N1 C10 C9 -43.18(18) . . . . ?
N4 C9 C10 N1 58.9(2) . . . . ?
C1 N1 C11 C12 59.2(2) . . . . ?
C10 N1 C11 C12 -63.5(2) . . . . ?
Cd1 N1 C11 C12 -175.84(13) . . . . ?
N1 C11 C12 C17 -85.6(2) . . . . ?
N1 C11 C12 C13 98.6(2) . . . . ?
C17 C12 C13 C14 -2.1(3) . . . . ?
C11 C12 C13 C14 173.89(19) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C17 -2.7(3) . . . . ?
C15 C16 C17 C12 1.8(3) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C11 C12 C17 C16 -175.32(18) . . . . ?
C6 N3 C18 C19 54.4(2) . . . . ?
C5 N3 C18 C19 -68.5(2) . . . . ?
Cd1 N3 C18 C19 -179.38(13) . . . . ?
N3 C18 C19 C24 -103.5(2) . . . . ?
N3 C18 C19 C20 78.7(2) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
C18 C19 C20 C21 177.32(17) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
C20 C19 C24 C23 0.7(3) . . . . ?
C18 C19 C24 C23 -177.18(18) . . . . ?

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
N2 H2N O6 0.82(2) 2.42(2) 3.139(3) 146.0(18) 2_556
N2 H2N N6 0.82(2) 2.720(19) 3.466(3) 151.6(17) 2_556
N4 H4N O5 0.781(19) 2.624(19) 3.331(2) 151.5(17) .
N4 H4N O4 0.781(19) 2.23(2) 2.931(2) 150.5(17) .
O7 H7O O6 0.91(3) 2.21(3) 3.054(3) 155(3) .

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.059

#===END

data_lfl62
_database_code_CSD               200932

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H38 N6 O7 Pb'
_chemical_formula_weight         729.79

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n    '
_symmetry_Int_Tables_number      60

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

_cell_length_a                   16.1228(13)
_cell_length_b                   9.4321(7)
_cell_length_c                   18.4865(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2811.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.540
_cell_measurement_theta_max      28.081

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, 1996)
;

_diffrn_crystal_treatment        
;
attached to a thin glass fibre
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         211
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.54
_diffrn_reflns_number            27909
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.27
_reflns_number_total             3412
_reflns_number_gt                2361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_publication_material  ?

_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^)+(0.0200P)^2^+1.0000P] 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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3412
_refine_ls_number_parameters     177
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_restrained_S_all      1.350
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
Pb1 Pb 0.5000 0.488340(13) 0.7500 0.03246(6) Uani 1 2 d S . .
N1 N 0.60441(14) 0.5809(2) 0.65508(12) 0.0400(5) Uani 1 1 d . . .
N2 N 0.42353(13) 0.6865(2) 0.69643(12) 0.0406(5) Uani 1 1 d . . .
H2N H 0.4521 0.7673 0.7065 0.049 Uiso 1 1 calc R . .
C1 C 0.56784(19) 0.6078(4) 0.58203(16) 0.0544(8) Uani 1 1 d . . .
H1A H 0.5486 0.5180 0.5627 0.065 Uiso 1 1 calc R . .
H1B H 0.6117 0.6413 0.5505 0.065 Uiso 1 1 calc R . .
C2 C 0.49645(18) 0.7132(4) 0.57815(19) 0.0561(8) Uani 1 1 d . . .
H2A H 0.5161 0.8028 0.5974 0.067 Uiso 1 1 calc R . .
H2B H 0.4835 0.7285 0.5275 0.067 Uiso 1 1 calc R . .
C3 C 0.41604(18) 0.6760(4) 0.61687(16) 0.0515(8) Uani 1 1 d . . .
H3A H 0.3726 0.7395 0.6005 0.062 Uiso 1 1 calc R . .
H3B H 0.4000 0.5802 0.6040 0.062 Uiso 1 1 calc R . .
C4 C 0.34194(17) 0.6964(3) 0.73341(17) 0.0487(8) Uani 1 1 d . . .
H4A H 0.3091 0.6128 0.7227 0.058 Uiso 1 1 calc R . .
H4B H 0.3120 0.7789 0.7161 0.058 Uiso 1 1 calc R . .
C5 C 0.35553(19) 0.7082(3) 0.81473(17) 0.0471(7) Uani 1 1 d . . .
H5A H 0.3899 0.7904 0.8247 0.057 Uiso 1 1 calc R . .
H5B H 0.3025 0.7225 0.8384 0.057 Uiso 1 1 calc R . .
C6 C 0.66340(17) 0.4582(3) 0.65068(15) 0.0418(6) Uani 1 1 d . . .
H6A H 0.6321 0.3744 0.6374 0.050 Uiso 1 1 calc R . .
H6B H 0.6861 0.4419 0.6986 0.050 Uiso 1 1 calc R . .
C7 C 0.73478(17) 0.4736(3) 0.59836(16) 0.0415(6) Uani 1 1 d . . .
C8 C 0.80882(18) 0.5404(3) 0.61836(18) 0.0485(7) Uani 1 1 d . . .
H8 H 0.8147 0.5784 0.6645 0.058 Uiso 1 1 calc R . .
C9 C 0.87368(19) 0.5494(3) 0.5687(2) 0.0606(9) Uani 1 1 d . . .
H9 H 0.9228 0.5940 0.5821 0.073 Uiso 1 1 calc R . .
C10 C 0.8663(3) 0.4939(4) 0.5008(2) 0.0666(12) Uani 1 1 d . . .
H10 H 0.9102 0.5009 0.4684 0.080 Uiso 1 1 calc R . .
C11 C 0.7937(2) 0.4274(5) 0.4803(2) 0.0694(10) Uani 1 1 d . . .
H11 H 0.7882 0.3901 0.4339 0.083 Uiso 1 1 calc R . .
C12 C 0.72906(19) 0.4170(4) 0.52971(18) 0.0571(8) Uani 1 1 d . . .
H12 H 0.6806 0.3706 0.5162 0.069 Uiso 1 1 calc R . .
O1 O 0.4651(2) 0.2594(4) 0.63629(19) 0.1217(14) Uani 1 1 d . . .
O2 O 0.35665(18) 0.3485(3) 0.67886(17) 0.0933(9) Uani 1 1 d . . .
O3 O 0.3742(2) 0.1274(3) 0.68673(19) 0.1174(12) Uani 1 1 d . . .
N3 N 0.3994(2) 0.2436(4) 0.66615(18) 0.0684(8) Uani 1 1 d . . .
O4 O 0.5000 -0.0398(5) 0.7500 0.0907(16) Uani 1 2 d SD . .
H4O H 0.467(3) 0.005(4) 0.717(3) 0.109 Uiso 1 1 d D . .

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
Pb1 0.03147(9) 0.02784(8) 0.03808(9) 0.000 -0.00135(6) 0.000
N1 0.0405(12) 0.0364(13) 0.0430(13) 0.0058(10) 0.0026(10) 0.0038(10)
N2 0.0346(12) 0.0360(12) 0.0513(14) 0.0037(11) -0.0054(10) 0.0026(10)
C1 0.0528(18) 0.063(2) 0.0471(18) 0.0122(16) 0.0029(14) 0.0085(16)
C2 0.0582(19) 0.061(2) 0.0489(18) 0.0195(15) -0.0037(15) 0.0090(17)
C3 0.0497(18) 0.057(2) 0.0480(17) 0.0123(15) -0.0105(14) 0.0056(15)
C4 0.0350(15) 0.0418(16) 0.069(2) 0.0063(14) -0.0005(13) 0.0071(12)
C5 0.0423(16) 0.0338(15) 0.065(2) -0.0062(14) 0.0104(14) 0.0023(13)
C6 0.0424(15) 0.0353(14) 0.0478(16) 0.0061(13) 0.0037(13) 0.0011(12)
C7 0.0358(15) 0.0406(16) 0.0481(17) 0.0074(13) 0.0012(13) 0.0052(12)
C8 0.0425(16) 0.0416(16) 0.0612(19) 0.0020(15) -0.0020(14) 0.0056(14)
C9 0.0393(16) 0.0443(18) 0.098(3) 0.011(2) 0.0006(18) -0.0024(14)
C10 0.052(2) 0.069(3) 0.079(3) 0.0174(18) 0.0257(19) 0.0095(18)
C11 0.059(2) 0.095(3) 0.0536(19) -0.006(2) 0.0109(18) 0.006(2)
C12 0.0430(17) 0.075(2) 0.0537(19) -0.0031(18) 0.0021(15) -0.0004(16)
O1 0.0705(19) 0.166(4) 0.129(3) -0.064(3) 0.037(2) -0.009(2)
O2 0.0756(19) 0.083(2) 0.121(2) -0.0250(19) 0.0075(17) 0.0048(17)
O3 0.128(3) 0.078(2) 0.146(3) 0.020(2) -0.058(2) -0.027(2)
N3 0.070(2) 0.059(2) 0.076(2) -0.0202(17) -0.0212(18) -0.0079(17)
O4 0.092(3) 0.0382(19) 0.142(5) 0.000 -0.009(3) 0.000

_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
Pb1 N2 2.448(2) 3_656 ?
Pb1 N2 2.448(2) . ?
Pb1 N1 2.583(2) . ?
Pb1 N1 2.583(2) 3_656 ?
Pb1 O2 2.968(3) . ?
Pb1 O1 3.066(3) . ?
N1 C5 1.474(4) 3_656 ?
N1 C1 1.495(3) . ?
N1 C6 1.500(3) . ?
N2 C3 1.479(4) . ?
N2 C4 1.485(3) . ?
N2 H2N 0.9100 . ?
C1 C2 1.523(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.522(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.523(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.474(4) 3_656 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.510(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.380(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O1 N3 1.204(4) . ?
O2 N3 1.229(4) . ?
O3 N3 1.229(4) . ?
O4 H4O 0.909(19) . ?

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
N2 Pb1 N2 80.47(11) 3_656 . ?
N2 Pb1 N1 71.86(7) 3_656 . ?
N2 Pb1 N1 78.20(7) . . ?
N2 Pb1 N1 78.20(7) 3_656 3_656 ?
N2 Pb1 N1 71.86(7) . 3_656 ?
N1 Pb1 N1 140.51(10) . 3_656 ?
N2 Pb1 O2 155.58(8) 3_656 . ?
N2 Pb1 O2 76.58(8) . . ?
N1 Pb1 O2 110.89(8) . . ?
N1 Pb1 O2 86.77(8) 3_656 . ?
N2 Pb1 O1 155.15(8) 3_656 . ?
N2 Pb1 O1 99.68(10) . . ?
N1 Pb1 O1 83.78(9) . . ?
N1 Pb1 O1 125.75(8) 3_656 . ?
O2 Pb1 O1 40.58(8) . . ?
C5 N1 C1 112.1(2) 3_656 . ?
C5 N1 C6 111.8(2) 3_656 . ?
C1 N1 C6 109.4(2) . . ?
C5 N1 Pb1 107.68(16) 3_656 . ?
C1 N1 Pb1 114.44(17) . . ?
C6 N1 Pb1 100.92(15) . . ?
C3 N2 C4 112.9(2) . . ?
C3 N2 Pb1 113.10(17) . . ?
C4 N2 Pb1 107.93(16) . . ?
C3 N2 H2N 107.5 . . ?
C4 N2 H2N 107.5 . . ?
Pb1 N2 H2N 107.5 . . ?
N1 C1 C2 116.8(3) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
C2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.1 . . ?
N2 C3 C2 112.5(2) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C5 109.4(2) . . ?
N2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C4 112.1(2) 3_656 . ?
N1 C5 H5A 109.2 3_656 . ?
C4 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 3_656 . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C7 116.3(2) . . ?
N1 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
N1 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 C6 120.1(3) . . ?
C8 C7 C6 121.6(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.1(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 121.8(3) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N3 O1 Pb1 86.2(2) . . ?
N3 O2 Pb1 90.3(2) . . ?
O1 N3 O3 122.9(4) . . ?
O1 N3 O2 118.8(4) . . ?
O3 N3 O2 118.2(4) . . ?

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 Pb1 N1 C5 -5.23(17) 3_656 . . 3_656 ?
N2 Pb1 N1 C5 78.47(17) . . . 3_656 ?
N1 Pb1 N1 C5 37.38(16) 3_656 . . 3_656 ?
O2 Pb1 N1 C5 148.99(17) . . . 3_656 ?
O1 Pb1 N1 C5 179.75(19) . . . 3_656 ?
N2 Pb1 N1 C1 -130.6(2) 3_656 . . . ?
N2 Pb1 N1 C1 -46.91(19) . . . . ?
N1 Pb1 N1 C1 -88.00(19) 3_656 . . . ?
O2 Pb1 N1 C1 23.6(2) . . . . ?
O1 Pb1 N1 C1 54.4(2) . . . . ?
N2 Pb1 N1 C6 112.05(17) 3_656 . . . ?
N2 Pb1 N1 C6 -164.24(17) . . . . ?
N1 Pb1 N1 C6 154.67(17) 3_656 . . . ?
O2 Pb1 N1 C6 -93.72(16) . . . . ?
O1 Pb1 N1 C6 -62.96(17) . . . . ?
N2 Pb1 N2 C3 128.1(2) 3_656 . . . ?
N1 Pb1 N2 C3 54.76(18) . . . . ?
N1 Pb1 N2 C3 -151.3(2) 3_656 . . . ?
O2 Pb1 N2 C3 -60.34(19) . . . . ?
O1 Pb1 N2 C3 -26.7(2) . . . . ?
N2 Pb1 N2 C4 -106.3(2) 3_656 . . . ?
N1 Pb1 N2 C4 -179.56(19) . . . . ?
N1 Pb1 N2 C4 -25.65(17) 3_656 . . . ?
O2 Pb1 N2 C4 65.33(19) . . . . ?
O1 Pb1 N2 C4 98.94(19) . . . . ?
C5 N1 C1 C2 -64.7(3) 3_656 . . . ?
C6 N1 C1 C2 170.7(3) . . . . ?
Pb1 N1 C1 C2 58.3(3) . . . . ?
N1 C1 C2 C3 -64.3(4) . . . . ?
C4 N2 C3 C2 161.6(3) . . . . ?
Pb1 N2 C3 C2 -75.5(3) . . . . ?
C1 C2 C3 N2 72.5(4) . . . . ?
C3 N2 C4 C5 -179.4(2) . . . . ?
Pb1 N2 C4 C5 54.8(2) . . . . ?
N2 C4 C5 N1 -63.5(3) . . . 3_656 ?
C5 N1 C6 C7 -66.3(3) 3_656 . . . ?
C1 N1 C6 C7 58.5(3) . . . . ?
Pb1 N1 C6 C7 179.5(2) . . . . ?
N1 C6 C7 C12 -96.2(3) . . . . ?
N1 C6 C7 C8 86.0(3) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 178.6(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
C6 C7 C12 C11 -179.2(3) . . . . ?
C10 C11 C12 C7 1.2(6) . . . . ?
N2 Pb1 O1 N3 -169.3(2) 3_656 . . . ?
N2 Pb1 O1 N3 -81.1(3) . . . . ?
N1 Pb1 O1 N3 -158.0(3) . . . . ?
N1 Pb1 O1 N3 -6.5(3) 3_656 . . . ?
O2 Pb1 O1 N3 -25.2(2) . . . . ?
N2 Pb1 O2 N3 168.0(2) 3_656 . . . ?
N2 Pb1 O2 N3 147.6(3) . . . . ?
N1 Pb1 O2 N3 76.0(3) . . . . ?
N1 Pb1 O2 N3 -140.3(2) 3_656 . . . ?
O1 Pb1 O2 N3 24.6(2) . . . . ?
Pb1 O1 N3 O3 -127.7(3) . . . . ?
Pb1 O1 N3 O2 49.8(3) . . . . ?
Pb1 O2 N3 O1 -52.0(4) . . . . ?
Pb1 O2 N3 O3 125.7(3) . . . . ?

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
N2 H2N O4 0.91 2.13 3.028(5) 167.1 1_565
O4 H4O O3 0.909(19) 1.98(3) 2.823(4) 155(6) .

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.065

#===END

data_lfl59
_database_code_CSD               200933

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H44.75 N6 O6.50 Zn'
_chemical_formula_weight         676.85

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   25.741(14)
_cell_length_b                   20.796(11)
_cell_length_c                   13.212(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.425(9)
_cell_angle_gamma                90.00
_cell_volume                     6710(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    915
_cell_measurement_theta_min      2.186
_cell_measurement_theta_max      25.503

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2862
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995)
;

_exptl_special_details           
; 
? 
;

_diffrn_crystal_treatment        
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         153
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            33034
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7959
_reflns_number_gt                5235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_publication_material  ?

_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^)+(0.05P)^2^] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7959
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Zn1 Zn 0.363543(11) 0.412352(13) 0.08093(2) 0.02235(9) Uani 1 1 d . . .
O1 O 0.40606(6) 0.42717(8) -0.02411(13) 0.0266(4) Uani 1 1 d . . .
O2 O 0.47795(7) 0.42238(9) 0.11741(13) 0.0382(5) Uani 1 1 d . . .
O3 O 0.48750(7) 0.42752(9) -0.03967(14) 0.0371(5) Uani 1 1 d . . .
O4 O 0.27397(8) 0.41333(9) 0.28741(15) 0.0466(5) Uani 1 1 d . . .
O5 O 0.20501(8) 0.37155(11) 0.32151(16) 0.0524(6) Uani 1 1 d . . .
O6 O 0.24701(8) 0.31744(10) 0.23054(15) 0.0495(5) Uani 1 1 d . . .
N1 N 0.35504(8) 0.51456(9) 0.11685(14) 0.0233(4) Uani 1 1 d . . .
N2 N 0.28257(8) 0.40174(9) -0.02193(15) 0.0242(4) Uani 1 1 d . . .
N3 N 0.36925(8) 0.30288(10) 0.05902(15) 0.0268(5) Uani 1 1 d . . .
N4 N 0.40358(9) 0.40537(10) 0.24244(15) 0.0266(5) Uani 1 1 d . . .
H4N H 0.4392(11) 0.4037(11) 0.2444(19) 0.028(7) Uiso 1 1 d . . .
N5 N 0.45834(8) 0.42568(9) 0.01862(16) 0.0254(5) Uani 1 1 d . . .
N6 N 0.24183(9) 0.36675(11) 0.27980(16) 0.0309(5) Uani 1 1 d . . .
C1 C 0.30036(9) 0.52606(12) 0.13022(18) 0.0259(5) Uani 1 1 d . . .
H1A H 0.2977 0.5721 0.1471 0.031 Uiso 1 1 calc R . .
H1B H 0.2980 0.5007 0.1921 0.031 Uiso 1 1 calc R . .
C2 C 0.25134(10) 0.50876(13) 0.03300(18) 0.0296(6) Uani 1 1 d . . .
H2A H 0.2181 0.5289 0.0412 0.035 Uiso 1 1 calc R . .
H2B H 0.2572 0.5273 -0.0315 0.035 Uiso 1 1 calc R . .
C3 C 0.24146(10) 0.43698(13) 0.01611(19) 0.0291(6) Uani 1 1 d . . .
H3A H 0.2411 0.4176 0.0843 0.035 Uiso 1 1 calc R . .
H3B H 0.2047 0.4304 -0.0365 0.035 Uiso 1 1 calc R . .
C4 C 0.27142(10) 0.33146(12) -0.01875(19) 0.0283(6) Uani 1 1 d . . .
H4A H 0.2376 0.3207 -0.0772 0.034 Uiso 1 1 calc R . .
H4B H 0.2653 0.3210 0.0497 0.034 Uiso 1 1 calc R . .
C5 C 0.31808(10) 0.29103(12) -0.03000(18) 0.0294(6) Uani 1 1 d . . .
H5A H 0.3082 0.2450 -0.0311 0.035 Uiso 1 1 calc R . .
H5B H 0.3242 0.3013 -0.0985 0.035 Uiso 1 1 calc R . .
C6 C 0.36612(11) 0.26767(12) 0.15530(19) 0.0309(6) Uani 1 1 d . . .
H6A H 0.3692 0.2210 0.1437 0.037 Uiso 1 1 calc R . .
H6B H 0.3297 0.2755 0.1634 0.037 Uiso 1 1 calc R . .
C7 C 0.41021(11) 0.28678(12) 0.25906(19) 0.0329(6) Uani 1 1 d . . .
H7A H 0.4140 0.2519 0.3119 0.039 Uiso 1 1 calc R . .
H7B H 0.4457 0.2907 0.2451 0.039 Uiso 1 1 calc R . .
C8 C 0.39878(11) 0.34907(12) 0.30711(19) 0.0325(6) Uani 1 1 d . . .
H8A H 0.3614 0.3476 0.3128 0.039 Uiso 1 1 calc R . .
H8B H 0.4249 0.3537 0.3800 0.039 Uiso 1 1 calc R . .
C9 C 0.39730(10) 0.46640(11) 0.29553(18) 0.0265(5) Uani 1 1 d . . .
H9A H 0.4276 0.4710 0.3635 0.032 Uiso 1 1 calc R . .
H9B H 0.3623 0.4660 0.3118 0.032 Uiso 1 1 calc R . .
C10 C 0.39800(10) 0.52226(12) 0.22291(18) 0.0267(5) Uani 1 1 d . . .
H10A H 0.3916 0.5628 0.2565 0.032 Uiso 1 1 calc R . .
H10B H 0.4345 0.5251 0.2129 0.032 Uiso 1 1 calc R . .
C11 C 0.36596(10) 0.56147(11) 0.03881(18) 0.0263(5) Uani 1 1 d . . .
H11A H 0.3368 0.5566 -0.0306 0.032 Uiso 1 1 calc R . .
H11B H 0.4011 0.5497 0.0279 0.032 Uiso 1 1 calc R . .
C12 C 0.36874(10) 0.63132(12) 0.07148(18) 0.0282(6) Uani 1 1 d . . .
C13 C 0.41893(11) 0.66027(14) 0.1206(2) 0.0415(7) Uani 1 1 d . . .
H13 H 0.4517 0.6362 0.1320 0.050 Uiso 1 1 calc R . .
C14 C 0.42191(13) 0.72377(15) 0.1534(3) 0.0555(9) Uani 1 1 d . . .
H14 H 0.4567 0.7431 0.1856 0.067 Uiso 1 1 calc R . .
C15 C 0.37470(12) 0.75935(14) 0.1398(2) 0.0473(8) Uani 1 1 d . . .
H15 H 0.3768 0.8025 0.1645 0.057 Uiso 1 1 calc R . .
C16 C 0.32481(12) 0.73132(13) 0.0901(2) 0.0377(7) Uani 1 1 d . . .
H16 H 0.2922 0.7553 0.0803 0.045 Uiso 1 1 calc R . .
C17 C 0.32173(11) 0.66851(13) 0.05427(19) 0.0316(6) Uani 1 1 d . . .
H17 H 0.2870 0.6504 0.0173 0.038 Uiso 1 1 calc R . .
C18 C 0.27932(9) 0.42270(12) -0.13375(17) 0.0243(5) Uani 1 1 d . . .
H18A H 0.2848 0.4698 -0.1335 0.029 Uiso 1 1 calc R . .
H18B H 0.3098 0.4024 -0.1525 0.029 Uiso 1 1 calc R . .
C19 C 0.22623(10) 0.40649(12) -0.21975(18) 0.0261(5) Uani 1 1 d . . .
C20 C 0.18205(11) 0.44837(13) -0.2438(2) 0.0338(6) Uani 1 1 d . . .
H20 H 0.1852 0.4882 -0.2070 0.041 Uiso 1 1 calc R . .
C21 C 0.13293(12) 0.43229(15) -0.3218(2) 0.0448(8) Uani 1 1 d . . .
H21 H 0.1026 0.4608 -0.3365 0.054 Uiso 1 1 calc R . .
C22 C 0.12803(13) 0.37532(15) -0.3777(2) 0.0472(8) Uani 1 1 d . . .
H22 H 0.0945 0.3646 -0.4306 0.057 Uiso 1 1 calc R . .
C23 C 0.17263(12) 0.33361(14) -0.3561(2) 0.0411(7) Uani 1 1 d . . .
H23 H 0.1698 0.2947 -0.3951 0.049 Uiso 1 1 calc R . .
C24 C 0.22124(11) 0.34927(13) -0.27749(19) 0.0320(6) Uani 1 1 d . . .
H24 H 0.2515 0.3207 -0.2628 0.038 Uiso 1 1 calc R . .
C25 C 0.41748(10) 0.28143(12) 0.0273(2) 0.0324(6) Uani 1 1 d . . .
H25A H 0.4512 0.2971 0.0815 0.039 Uiso 1 1 calc R . .
H25B H 0.4154 0.3022 -0.0413 0.039 Uiso 1 1 calc R . .
C26 C 0.42263(11) 0.20924(13) 0.0151(2) 0.0380(7) Uani 1 1 d . . .
C27 C 0.39043(13) 0.17526(15) -0.0730(2) 0.0495(8) Uani 1 1 d . . .
H27 H 0.3659 0.1980 -0.1308 0.059 Uiso 1 1 calc R . .
C28 C 0.39346(16) 0.10897(16) -0.0780(3) 0.0674(11) Uani 1 1 d . . .
H28 H 0.3698 0.0864 -0.1373 0.081 Uiso 1 1 calc R . .
C29 C 0.43070(18) 0.07592(17) 0.0028(3) 0.0859(14) Uani 1 1 d . . .
H29 H 0.4327 0.0304 -0.0003 0.103 Uiso 1 1 calc R . .
C30 C 0.46517(17) 0.10869(17) 0.0885(3) 0.0790(13) Uani 1 1 d . . .
H30 H 0.4919 0.0860 0.1432 0.095 Uiso 1 1 calc R . .
C31 C 0.46070(13) 0.17448(15) 0.0944(2) 0.0548(9) Uani 1 1 d . . .
H31 H 0.4843 0.1967 0.1542 0.066 Uiso 1 1 calc R . .
O7 O -0.0093(6) 0.6030(6) -0.3053(9) 0.108(4) Uiso 0.25 1 d P . .
H7O H -0.0062 0.6308 -0.2418 0.162 Uiso 0.25 1 d P . .
C32 C 0.0199(8) 0.5425(8) -0.2639(18) 0.108(4) Uiso 0.25 1 d P . .
H32A H 0.0214 0.5155 -0.3238 0.162 Uiso 0.25 1 calc PR . .
H32B H 0.0005 0.5195 -0.2221 0.162 Uiso 0.25 1 calc PR . .
H32C H 0.0572 0.5523 -0.2186 0.162 Uiso 0.25 1 calc PR . .
O8 O 0.0659(5) 0.5588(6) -0.1821(9) 0.095(4) Uiso 0.25 1 d P . .
H8C H 0.0449 0.5663 -0.1328 0.143 Uiso 0.25 1 calc PR . .
H8D H 0.0579 0.5156 -0.2127 0.143 Uiso 0.25 1 calc PR . .
H8E H 0.0555 0.5908 -0.2394 0.143 Uiso 0.25 1 calc PR . .
H8O H 0.0594 0.5663 -0.2572 0.143 Uiso 0.25 1 d P . .
C34 C 0.1293(5) 0.5647(6) -0.1196(10) 0.052(3) Uiso 0.25 1 d P . .
H34A H 0.1463 0.5939 -0.1583 0.078 Uiso 0.25 1 calc PR . .
H34B H 0.1465 0.5222 -0.1139 0.078 Uiso 0.25 1 calc PR . .
H34C H 0.1345 0.5818 -0.0480 0.078 Uiso 0.25 1 calc PR . .

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
Zn1 0.02235(15) 0.02716(16) 0.01724(14) -0.00034(12) 0.00584(11) -0.00278(12)
O1 0.0214(9) 0.0327(10) 0.0267(9) 0.0028(7) 0.0090(7) 0.0014(7)
O2 0.0300(10) 0.0595(13) 0.0234(9) 0.0023(9) 0.0060(8) -0.0051(9)
O3 0.0287(10) 0.0523(13) 0.0360(10) 0.0008(9) 0.0183(9) 0.0040(8)
O4 0.0460(12) 0.0458(12) 0.0423(11) 0.0053(9) 0.0060(10) -0.0203(10)
O5 0.0425(12) 0.0700(16) 0.0539(13) -0.0028(11) 0.0286(11) -0.0047(11)
O6 0.0624(14) 0.0406(12) 0.0453(12) -0.0117(10) 0.0167(11) 0.0006(10)
N1 0.0247(11) 0.0288(12) 0.0171(9) -0.0011(8) 0.0076(8) -0.0014(9)
N2 0.0222(10) 0.0310(12) 0.0192(10) 0.0019(8) 0.0063(8) -0.0036(9)
N3 0.0268(11) 0.0283(12) 0.0238(10) 0.0007(9) 0.0058(9) -0.0033(9)
N4 0.0285(12) 0.0313(12) 0.0196(10) 0.0002(9) 0.0068(9) -0.0003(10)
N5 0.0271(12) 0.0252(12) 0.0259(11) 0.0004(8) 0.0111(9) 0.0012(9)
N6 0.0318(13) 0.0344(13) 0.0234(11) 0.0057(9) 0.0042(10) -0.0042(10)
C1 0.0252(13) 0.0345(15) 0.0204(12) 0.0000(10) 0.0106(10) 0.0025(11)
C2 0.0246(13) 0.0434(16) 0.0219(12) 0.0010(11) 0.0091(11) 0.0051(11)
C3 0.0226(13) 0.0452(16) 0.0212(12) -0.0006(11) 0.0093(10) -0.0026(12)
C4 0.0280(14) 0.0323(15) 0.0226(12) 0.0028(11) 0.0053(11) -0.0092(11)
C5 0.0343(15) 0.0284(14) 0.0228(12) -0.0013(10) 0.0052(11) -0.0081(11)
C6 0.0330(14) 0.0268(14) 0.0303(13) 0.0046(11) 0.0060(11) -0.0045(11)
C7 0.0345(15) 0.0313(15) 0.0290(14) 0.0064(11) 0.0046(12) -0.0010(12)
C8 0.0347(15) 0.0364(16) 0.0237(13) 0.0038(11) 0.0054(11) -0.0034(12)
C9 0.0277(13) 0.0338(15) 0.0175(12) -0.0049(10) 0.0063(10) 0.0004(11)
C10 0.0284(13) 0.0309(14) 0.0208(12) -0.0047(10) 0.0076(10) -0.0011(11)
C11 0.0306(14) 0.0295(14) 0.0218(12) -0.0017(10) 0.0123(11) -0.0016(11)
C12 0.0336(15) 0.0309(14) 0.0214(12) -0.0005(10) 0.0104(11) -0.0026(12)
C13 0.0316(15) 0.0355(17) 0.0555(18) -0.0030(14) 0.0109(14) 0.0022(13)
C14 0.0361(18) 0.0422(19) 0.075(2) -0.0122(17) -0.0011(16) -0.0077(15)
C15 0.051(2) 0.0311(17) 0.0517(19) -0.0099(14) 0.0051(15) -0.0013(14)
C16 0.0402(16) 0.0335(16) 0.0365(15) 0.0027(12) 0.0080(13) 0.0088(13)
C17 0.0307(14) 0.0337(15) 0.0264(13) 0.0013(11) 0.0032(11) 0.0014(12)
C18 0.0248(13) 0.0307(14) 0.0184(11) 0.0017(10) 0.0081(10) -0.0033(10)
C19 0.0281(13) 0.0324(14) 0.0174(11) 0.0033(10) 0.0067(10) -0.0073(11)
C20 0.0337(15) 0.0360(16) 0.0281(14) 0.0033(12) 0.0046(12) -0.0031(12)
C21 0.0328(16) 0.053(2) 0.0413(17) 0.0105(14) 0.0006(13) 0.0024(14)
C22 0.0418(18) 0.057(2) 0.0309(15) 0.0043(14) -0.0053(13) -0.0159(16)
C23 0.0500(19) 0.0424(18) 0.0274(14) -0.0044(12) 0.0074(13) -0.0127(15)
C24 0.0359(15) 0.0356(16) 0.0254(13) -0.0018(11) 0.0112(12) -0.0050(12)
C25 0.0334(15) 0.0297(15) 0.0342(14) -0.0026(11) 0.0108(12) -0.0017(12)
C26 0.0404(17) 0.0333(16) 0.0363(15) -0.0056(12) 0.0064(13) 0.0022(13)
C27 0.054(2) 0.0422(19) 0.0415(17) -0.0098(14) -0.0004(15) 0.0120(15)
C28 0.078(3) 0.042(2) 0.059(2) -0.0218(17) -0.0119(19) 0.0092(18)
C29 0.115(4) 0.035(2) 0.075(3) -0.0156(18) -0.016(3) 0.018(2)
C30 0.101(3) 0.042(2) 0.062(2) -0.0052(18) -0.020(2) 0.027(2)
C31 0.060(2) 0.0408(19) 0.0452(18) -0.0123(15) -0.0092(16) 0.0067(16)

_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
Zn1 O1 2.0442(17) . ?
Zn1 N4 2.061(2) . ?
Zn1 N2 2.109(2) . ?
Zn1 N1 2.204(2) . ?
Zn1 N3 2.306(2) . ?
Zn1 O2 2.837(2) . ?
O1 N5 1.285(3) . ?
O2 N5 1.244(2) . ?
O3 N5 1.234(2) . ?
O4 N6 1.257(3) . ?
O5 N6 1.242(3) . ?
O6 N6 1.244(3) . ?
N1 C1 1.492(3) . ?
N1 C10 1.494(3) . ?
N1 C11 1.509(3) . ?
N2 C4 1.493(3) . ?
N2 C3 1.499(3) . ?
N2 C18 1.517(3) . ?
N3 C5 1.483(3) . ?
N3 C6 1.492(3) . ?
N3 C25 1.498(3) . ?
N4 C8 1.477(3) . ?
N4 C9 1.484(3) . ?
N4 H4N 0.91(3) . ?
C1 C2 1.532(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.510(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.387(4) . ?
C12 C17 1.393(3) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.514(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.387(4) . ?
C19 C24 1.397(3) . ?
C20 C21 1.396(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.390(4) . ?
C26 C31 1.390(4) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O7 C32 1.48(2) . ?
O7 H7O 0.9997 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H8O 1.1094 . ?
O8 C34 1.586(16) . ?
O8 H8C 0.9800 . ?
O8 H8D 0.9800 . ?
O8 H8E 0.9800 . ?
O8 H8O 0.9658 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N4 120.91(8) . . ?
O1 Zn1 N2 102.15(8) . . ?
N4 Zn1 N2 136.78(8) . . ?
O1 Zn1 N1 96.41(7) . . ?
N4 Zn1 N1 84.04(8) . . ?
N2 Zn1 N1 95.42(7) . . ?
O1 Zn1 N3 89.69(7) . . ?
N4 Zn1 N3 91.69(8) . . ?
N2 Zn1 N3 84.55(7) . . ?
N1 Zn1 N3 173.75(7) . . ?
O1 Zn1 O2 49.81(6) . . ?
N4 Zn1 O2 71.14(7) . . ?
N2 Zn1 O2 151.44(7) . . ?
N1 Zn1 O2 93.50(6) . . ?
N3 Zn1 O2 89.42(6) . . ?
N5 O1 Zn1 114.15(13) . . ?
N5 O2 Zn1 76.74(12) . . ?
C1 N1 C10 108.55(17) . . ?
C1 N1 C11 111.33(18) . . ?
C10 N1 C11 109.21(18) . . ?
C1 N1 Zn1 109.98(14) . . ?
C10 N1 Zn1 102.17(14) . . ?
C11 N1 Zn1 115.07(14) . . ?
C4 N2 C3 107.88(18) . . ?
C4 N2 C18 110.91(18) . . ?
C3 N2 C18 111.01(18) . . ?
C4 N2 Zn1 104.12(14) . . ?
C3 N2 Zn1 113.05(14) . . ?
C18 N2 Zn1 109.67(14) . . ?
C5 N3 C6 108.71(19) . . ?
C5 N3 C25 109.61(19) . . ?
C6 N3 C25 111.42(19) . . ?
C5 N3 Zn1 100.82(14) . . ?
C6 N3 Zn1 110.78(15) . . ?
C25 N3 Zn1 114.86(14) . . ?
C8 N4 C9 111.28(19) . . ?
C8 N4 Zn1 123.29(16) . . ?
C9 N4 Zn1 109.62(15) . . ?
C8 N4 H4N 102.7(15) . . ?
C9 N4 H4N 106.2(16) . . ?
Zn1 N4 H4N 101.7(15) . . ?
O3 N5 O2 122.1(2) . . ?
O3 N5 O1 118.96(19) . . ?
O2 N5 O1 118.94(18) . . ?
O5 N6 O6 121.4(2) . . ?
O5 N6 O4 118.5(2) . . ?
O6 N6 O4 120.0(2) . . ?
N1 C1 C2 114.89(18) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 114.2(2) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C2 115.26(19) . . ?
N2 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N2 C4 C5 112.09(19) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C4 111.3(2) . . ?
N3 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C7 114.3(2) . . ?
N3 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.3(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N4 C8 C7 111.9(2) . . ?
N4 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C10 109.43(19) . . ?
N4 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 C9 111.07(19) . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 C12 115.38(19) . . ?
N1 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C17 117.9(2) . . ?
C13 C12 C11 120.3(2) . . ?
C17 C12 C11 121.8(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 N2 115.21(19) . . ?
C19 C18 H18A 108.5 . . ?
N2 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
N2 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C24 118.9(2) . . ?
C20 C19 C18 120.8(2) . . ?
C24 C19 C18 120.3(2) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
N3 C25 C26 115.6(2) . . ?
N3 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N3 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C31 117.3(3) . . ?
C27 C26 C25 122.8(2) . . ?
C31 C26 C25 119.9(2) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C32 O7 H7O 106.5 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C32 H8O 89.7 . . ?
H32A C32 H8O 93.0 . . ?
H32B C32 H8O 142.3 . . ?
H32C C32 H8O 33.0 . . ?
C34 O8 H8C 109.5 . . ?
C34 O8 H8D 109.5 . . ?
H8C O8 H8D 109.5 . . ?
C34 O8 H8E 109.5 . . ?
H8C O8 H8E 109.5 . . ?
H8D O8 H8E 109.5 . . ?
C34 O8 H8O 109.7 . . ?
H8C O8 H8O 134.8 . . ?
H8D O8 H8O 77.3 . . ?
H8E O8 H8O 34.8 . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zn1 O1 N5 5.94(17) . . . . ?
N2 Zn1 O1 N5 -170.21(14) . . . . ?
N1 Zn1 O1 N5 92.82(15) . . . . ?
N3 Zn1 O1 N5 -85.85(15) . . . . ?
O2 Zn1 O1 N5 3.66(12) . . . . ?
O1 Zn1 O2 N5 -3.54(12) . . . . ?
N4 Zn1 O2 N5 178.52(14) . . . . ?
N2 Zn1 O2 N5 9.1(2) . . . . ?
N1 Zn1 O2 N5 -98.99(13) . . . . ?
N3 Zn1 O2 N5 86.54(13) . . . . ?
O1 Zn1 N1 C1 142.96(14) . . . . ?
N4 Zn1 N1 C1 -96.51(15) . . . . ?
N2 Zn1 N1 C1 40.05(15) . . . . ?
N3 Zn1 N1 C1 -49.4(7) . . . . ?
O2 Zn1 N1 C1 -167.12(13) . . . . ?
O1 Zn1 N1 C10 -101.92(14) . . . . ?
N4 Zn1 N1 C10 18.62(14) . . . . ?
N2 Zn1 N1 C10 155.18(13) . . . . ?
N3 Zn1 N1 C10 65.7(7) . . . . ?
O2 Zn1 N1 C10 -51.99(13) . . . . ?
O1 Zn1 N1 C11 16.28(16) . . . . ?
N4 Zn1 N1 C11 136.81(17) . . . . ?
N2 Zn1 N1 C11 -86.63(16) . . . . ?
N3 Zn1 N1 C11 -176.1(6) . . . . ?
O2 Zn1 N1 C11 66.20(15) . . . . ?
O1 Zn1 N2 C4 106.19(14) . . . . ?
N4 Zn1 N2 C4 -68.97(18) . . . . ?
N1 Zn1 N2 C4 -156.04(14) . . . . ?
N3 Zn1 N2 C4 17.69(14) . . . . ?
O2 Zn1 N2 C4 96.37(17) . . . . ?
O1 Zn1 N2 C3 -137.00(15) . . . . ?
N4 Zn1 N2 C3 47.8(2) . . . . ?
N1 Zn1 N2 C3 -39.22(16) . . . . ?
N3 Zn1 N2 C3 134.50(16) . . . . ?
O2 Zn1 N2 C3 -146.82(15) . . . . ?
O1 Zn1 N2 C18 -12.53(15) . . . . ?
N4 Zn1 N2 C18 172.30(14) . . . . ?
N1 Zn1 N2 C18 85.24(15) . . . . ?
N3 Zn1 N2 C18 -101.04(15) . . . . ?
O2 Zn1 N2 C18 -22.4(2) . . . . ?
O1 Zn1 N3 C5 -91.14(14) . . . . ?
N4 Zn1 N3 C5 147.94(14) . . . . ?
N2 Zn1 N3 C5 11.09(13) . . . . ?
N1 Zn1 N3 C5 101.1(6) . . . . ?
O2 Zn1 N3 C5 -140.95(13) . . . . ?
O1 Zn1 N3 C6 153.91(15) . . . . ?
N4 Zn1 N3 C6 32.99(16) . . . . ?
N2 Zn1 N3 C6 -103.86(16) . . . . ?
N1 Zn1 N3 C6 -13.8(7) . . . . ?
O2 Zn1 N3 C6 104.10(15) . . . . ?
O1 Zn1 N3 C25 26.58(16) . . . . ?
N4 Zn1 N3 C25 -94.34(16) . . . . ?
N2 Zn1 N3 C25 128.81(16) . . . . ?
N1 Zn1 N3 C25 -141.2(6) . . . . ?
O2 Zn1 N3 C25 -23.23(15) . . . . ?
O1 Zn1 N4 C8 -123.02(19) . . . . ?
N2 Zn1 N4 C8 51.5(2) . . . . ?
N1 Zn1 N4 C8 143.1(2) . . . . ?
N3 Zn1 N4 C8 -32.4(2) . . . . ?
O2 Zn1 N4 C8 -121.2(2) . . . . ?
O1 Zn1 N4 C9 102.96(16) . . . . ?
N2 Zn1 N4 C9 -82.55(19) . . . . ?
N1 Zn1 N4 C9 9.04(16) . . . . ?
N3 Zn1 N4 C9 -166.39(16) . . . . ?
O2 Zn1 N4 C9 104.80(16) . . . . ?
Zn1 O2 N5 O3 -175.0(2) . . . . ?
Zn1 O2 N5 O1 4.93(17) . . . . ?
Zn1 O1 N5 O3 172.66(16) . . . . ?
Zn1 O1 N5 O2 -7.3(2) . . . . ?
C10 N1 C1 C2 -170.0(2) . . . . ?
C11 N1 C1 C2 69.8(3) . . . . ?
Zn1 N1 C1 C2 -59.0(2) . . . . ?
N1 C1 C2 C3 74.1(3) . . . . ?
C4 N2 C3 C2 171.83(19) . . . . ?
C18 N2 C3 C2 -66.5(2) . . . . ?
Zn1 N2 C3 C2 57.3(2) . . . . ?
C1 C2 C3 N2 -71.6(3) . . . . ?
C3 N2 C4 C5 -166.34(18) . . . . ?
C18 N2 C4 C5 71.9(2) . . . . ?
Zn1 N2 C4 C5 -46.0(2) . . . . ?
C6 N3 C5 C4 77.8(2) . . . . ?
C25 N3 C5 C4 -160.19(19) . . . . ?
Zn1 N3 C5 C4 -38.7(2) . . . . ?
N2 C4 C5 N3 61.8(2) . . . . ?
C5 N3 C6 C7 -167.5(2) . . . . ?
C25 N3 C6 C7 71.6(3) . . . . ?
Zn1 N3 C6 C7 -57.6(2) . . . . ?
N3 C6 C7 C8 78.8(3) . . . . ?
C9 N4 C8 C7 -174.8(2) . . . . ?
Zn1 N4 C8 C7 51.8(3) . . . . ?
C6 C7 C8 N4 -69.8(3) . . . . ?
C8 N4 C9 C10 -175.5(2) . . . . ?
Zn1 N4 C9 C10 -35.7(2) . . . . ?
C1 N1 C10 C9 72.4(2) . . . . ?
C11 N1 C10 C9 -166.05(19) . . . . ?
Zn1 N1 C10 C9 -43.8(2) . . . . ?
N4 C9 C10 N1 55.7(3) . . . . ?
C1 N1 C11 C12 63.0(3) . . . . ?
C10 N1 C11 C12 -56.9(3) . . . . ?
Zn1 N1 C11 C12 -171.05(16) . . . . ?
N1 C11 C12 C13 96.7(3) . . . . ?
N1 C11 C12 C17 -82.9(3) . . . . ?
C17 C12 C13 C14 1.3(4) . . . . ?
C11 C12 C13 C14 -178.3(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C12 2.7(4) . . . . ?
C13 C12 C17 C16 -3.4(4) . . . . ?
C11 C12 C17 C16 176.3(2) . . . . ?
C4 N2 C18 C19 55.0(3) . . . . ?
C3 N2 C18 C19 -64.9(3) . . . . ?
Zn1 N2 C18 C19 169.43(16) . . . . ?
N2 C18 C19 C20 88.1(3) . . . . ?
N2 C18 C19 C24 -92.9(3) . . . . ?
C24 C19 C20 C21 2.3(4) . . . . ?
C18 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C20 C19 C24 C23 -1.4(4) . . . . ?
C18 C19 C24 C23 179.6(2) . . . . ?
C5 N3 C25 C26 -68.8(3) . . . . ?
C6 N3 C25 C26 51.6(3) . . . . ?
Zn1 N3 C25 C26 178.59(16) . . . . ?
N3 C25 C26 C27 76.6(3) . . . . ?
N3 C25 C26 C31 -103.2(3) . . . . ?
C31 C26 C27 C28 4.5(5) . . . . ?
C25 C26 C27 C28 -175.3(3) . . . . ?
C26 C27 C28 C29 -3.2(6) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 2.3(7) . . . . ?
C29 C30 C31 C26 -0.9(7) . . . . ?
C27 C26 C31 C30 -2.4(5) . . . . ?
C25 C26 C31 C30 177.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.074