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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C43 H44 Co2 N4 O12'
_chemical_formula_sum            'C43 H44 Co2 N4 O12'
_chemical_formula_weight         926.68

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   10.1012(10)
_cell_length_b                   15.8278(16)
_cell_length_c                   27.754(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.249(2)
_cell_angle_gamma                90.00
_cell_volume                     4433.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8707
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24322
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8707
_reflns_number_gt                5685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0734P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8707
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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
C1 C 0.7576(4) 0.2232(3) 0.64223(13) 0.0332(9) Uani 1 1 d . . .
C2 C 0.7916(4) 0.2646(3) 0.59544(13) 0.0312(9) Uani 1 1 d . . .
C3 C 0.8152(4) 0.2164(2) 0.55469(13) 0.0322(9) Uani 1 1 d . . .
H3 H 0.8116 0.1578 0.5562 0.039 Uiso 1 1 calc R . .
C4 C 0.8441(4) 0.2559(2) 0.51193(12) 0.0294(9) Uani 1 1 d . . .
C5 C 0.8526(4) 0.3439(2) 0.51003(12) 0.0283(9) Uani 1 1 d . . .
C6 C 0.8289(4) 0.3933(3) 0.55045(13) 0.0356(10) Uani 1 1 d . . .
H6 H 0.8341 0.4519 0.5491 0.043 Uiso 1 1 calc R . .
C7 C 0.7974(4) 0.3524(3) 0.59298(13) 0.0351(10) Uani 1 1 d . . .
H7 H 0.7798 0.3843 0.6201 0.042 Uiso 1 1 calc R . .
C8 C 0.8693(4) 0.2167(2) 0.46249(13) 0.0330(9) Uani 1 1 d . . .
C9 C 0.8996(4) 0.2955(2) 0.43332(12) 0.0273(9) Uani 1 1 d . . .
C10 C 0.9305(4) 0.3011(2) 0.38516(12) 0.0296(9) Uani 1 1 d . . .
H10 H 0.9394 0.2524 0.3668 0.036 Uiso 1 1 calc R . .
C11 C 0.9481(4) 0.3804(2) 0.36447(12) 0.0248(8) Uani 1 1 d . . .
C12 C 0.9363(4) 0.4529(2) 0.39239(12) 0.0322(9) Uani 1 1 d . . .
H12 H 0.9489 0.5056 0.3785 0.039 Uiso 1 1 calc R . .
C13 C 0.9060(4) 0.4478(2) 0.44077(13) 0.0350(10) Uani 1 1 d . . .
H13 H 0.8988 0.4964 0.4593 0.042 Uiso 1 1 calc R . .
C14 C 0.8868(4) 0.3688(2) 0.46089(12) 0.0296(9) Uani 1 1 d . . .
C15 C 0.7420(5) 0.1746(3) 0.44144(15) 0.0594(15) Uani 1 1 d . . .
H15A H 0.7230 0.1250 0.4598 0.089 Uiso 1 1 calc R . .
H15B H 0.7545 0.1590 0.4085 0.089 Uiso 1 1 calc R . .
H15C H 0.6694 0.2135 0.4429 0.089 Uiso 1 1 calc R . .
C16 C 0.9829(5) 0.1528(3) 0.46500(16) 0.0581(14) Uani 1 1 d . . .
H16A H 0.9576 0.1047 0.4836 0.087 Uiso 1 1 calc R . .
H16B H 1.0601 0.1786 0.4800 0.087 Uiso 1 1 calc R . .
H16C H 1.0024 0.1350 0.4330 0.087 Uiso 1 1 calc R . .
C17 C 0.4775(4) 1.1135(2) 0.81179(12) 0.0253(8) Uani 1 1 d . . .
C18 C 0.4590(4) 1.1071(2) 0.65270(12) 0.0277(8) Uani 1 1 d . . .
C19 C 0.4227(4) 1.1133(2) 0.59991(12) 0.0300(9) Uani 1 1 d . . .
C20 C 0.4130(4) 1.1927(2) 0.57795(13) 0.0317(9) Uani 1 1 d . . .
H20 H 0.4270 1.2414 0.5962 0.038 Uiso 1 1 calc R . .
C21 C 0.3829(4) 1.1989(2) 0.52922(13) 0.0300(9) Uani 1 1 d . . .
C22 C 0.3616(4) 1.1249(2) 0.50197(12) 0.0324(9) Uani 1 1 d . . .
C23 C 0.3685(5) 1.0457(3) 0.52355(14) 0.0457(12) Uani 1 1 d . . .
H23 H 0.3523 0.9970 0.5055 0.055 Uiso 1 1 calc R . .
C24 C 0.4001(4) 1.0409(3) 0.57247(13) 0.0405(11) Uani 1 1 d . . .
H24 H 0.4064 0.9882 0.5872 0.049 Uiso 1 1 calc R . .
C25 C 0.3667(4) 1.2771(2) 0.49745(13) 0.0340(9) Uani 1 1 d . . .
C26 C 0.3419(4) 1.2367(2) 0.44804(12) 0.0288(9) Uani 1 1 d . . .
C27 C 0.3223(4) 1.2747(2) 0.40309(13) 0.0328(9) Uani 1 1 d . . .
H27 H 0.3261 1.3332 0.4003 0.039 Uiso 1 1 calc R . .
C28 C 0.2970(4) 1.2251(2) 0.36232(12) 0.0279(8) Uani 1 1 d . . .
C29 C 0.2892(4) 1.1376(2) 0.36654(13) 0.0349(10) Uani 1 1 d . . .
H29 H 0.2697 1.1050 0.3393 0.042 Uiso 1 1 calc R . .
C30 C 0.3103(4) 1.0983(3) 0.41086(13) 0.0394(11) Uani 1 1 d . . .
H30 H 0.3075 1.0398 0.4135 0.047 Uiso 1 1 calc R . .
C31 C 0.3358(4) 1.1489(2) 0.45133(13) 0.0315(9) Uani 1 1 d . . .
C32 C 0.2748(4) 1.2661(2) 0.31371(13) 0.0291(9) Uani 1 1 d . . .
C33 C 0.2465(5) 1.3300(3) 0.51216(15) 0.0536(13) Uani 1 1 d . . .
H33A H 0.2383 1.3789 0.4918 0.080 Uiso 1 1 calc R . .
H33B H 0.2590 1.3474 0.5452 0.080 Uiso 1 1 calc R . .
H33C H 0.1675 1.2965 0.5086 0.080 Uiso 1 1 calc R . .
C34 C 0.4909(5) 1.3333(3) 0.49948(15) 0.0528(13) Uani 1 1 d . . .
H34A H 0.4765 1.3815 0.4789 0.079 Uiso 1 1 calc R . .
H34B H 0.5652 1.3016 0.4887 0.079 Uiso 1 1 calc R . .
H34C H 0.5086 1.3519 0.5320 0.079 Uiso 1 1 calc R . .
C35 C 0.3776(5) 0.8590(3) 0.69456(16) 0.0478(12) Uani 1 1 d . . .
H35 H 0.3551 0.8882 0.6663 0.057 Uiso 1 1 calc R . .
C36 C 0.3263(5) 0.7848(3) 0.7073(2) 0.0584(14) Uani 1 1 d . . .
H36 H 0.2629 0.7534 0.6900 0.070 Uiso 1 1 calc R . .
C37 C 0.4700(4) 0.8260(3) 0.76246(15) 0.0363(10) Uani 1 1 d . . .
H37 H 0.5236 0.8268 0.7905 0.044 Uiso 1 1 calc R . .
C38 C 0.3578(5) 0.6881(3) 0.77891(19) 0.0543(13) Uani 1 1 d . . .
H38A H 0.2649 0.6875 0.7864 0.065 Uiso 1 1 calc R . .
H38B H 0.4095 0.6897 0.8091 0.065 Uiso 1 1 calc R . .
C39 C 0.3906(5) 0.6084(3) 0.75187(19) 0.0522(13) Uani 1 1 d . . .
H39A H 0.3486 0.6106 0.7199 0.063 Uiso 1 1 calc R . .
H39B H 0.4856 0.6053 0.7483 0.063 Uiso 1 1 calc R . .
C40 C 0.3450(5) 0.5304(3) 0.77734(18) 0.0491(12) Uani 1 1 d . . .
H40A H 0.3889 0.5271 0.8090 0.059 Uiso 1 1 calc R . .
H40B H 0.2503 0.5339 0.7817 0.059 Uiso 1 1 calc R . .
C41 C 0.3194(4) 0.4321(3) 0.70564(17) 0.0457(11) Uani 1 1 d . . .
H41 H 0.2544 0.4617 0.6880 0.055 Uiso 1 1 calc R . .
C42 C 0.3775(4) 0.3598(3) 0.69286(15) 0.0403(10) Uani 1 1 d . . .
H42 H 0.3583 0.3304 0.6644 0.048 Uiso 1 1 calc R . .
C43 C 0.4635(4) 0.3940(2) 0.76145(14) 0.0326(9) Uani 1 1 d . . .
H43 H 0.5149 0.3939 0.7900 0.039 Uiso 1 1 calc R . .
N1 N 0.4702(3) 0.33525(19) 0.72809(11) 0.0286(7) Uani 1 1 d . . .
N2 N 0.3745(3) 0.4538(2) 0.74975(13) 0.0373(8) Uani 1 1 d . . .
N3 N 0.3856(4) 0.7641(2) 0.75089(14) 0.0410(9) Uani 1 1 d . . .
N4 N 0.4687(3) 0.88587(19) 0.72957(11) 0.0301(7) Uani 1 1 d . . .
O1 O 0.7005(3) 0.26753(17) 0.67301(9) 0.0382(7) Uani 1 1 d . . .
O2 O 0.7865(3) 0.14604(19) 0.64745(10) 0.0501(8) Uani 1 1 d . . .
O3 O 0.4929(3) 1.03967(16) 0.79497(8) 0.0341(7) Uani 1 1 d . . .
O4 O 0.4820(3) 1.18073(16) 0.78823(8) 0.0321(6) Uani 1 1 d . . .
O5 O 0.4558(3) 1.17370(16) 0.67691(9) 0.0336(6) Uani 1 1 d . . .
O6 O 0.4882(3) 1.03457(16) 0.66931(8) 0.0347(7) Uani 1 1 d . . .
O7 O 0.2191(3) 1.22249(16) 0.28021(8) 0.0323(6) Uani 1 1 d . . .
O8 O 0.3105(3) 1.34145(18) 0.30877(9) 0.0422(7) Uani 1 1 d . . .
OW1 O 0.6952(2) 1.10641(14) 0.72900(8) 0.0244(6) Uani 1 1 d . . .
OW2 O 0.7328(3) 0.93602(17) 0.76031(11) 0.0484(8) Uani 1 1 d . . .
OW3 O 0.8734(4) 1.0000(2) 0.83791(13) 0.0707(10) Uiso 1 1 d . . .
OW4 O 0.9924(10) 0.0471(7) 0.6172(4) 0.266(4) Uiso 1 1 d . . .
Co1 Co 0.56839(5) 0.99974(3) 0.733530(16) 0.02195(14) Uani 1 1 d . . .
Co2 Co 0.58361(5) 0.22415(3) 0.728863(15) 0.02079(14) Uani 1 1 d . . .


_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
C1 O1 1.262(4) . ?
C1 O2 1.263(5) . ?
C1 C2 1.506(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(5) . ?
C4 C8 1.536(5) . ?
C5 C6 1.396(5) . ?
C5 C14 1.474(5) . ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.524(5) . ?
C8 C16 1.530(6) . ?
C8 C15 1.543(6) . ?
C9 C10 1.387(5) . ?
C9 C14 1.399(5) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(5) . ?
C11 C17 1.507(5) 4_675 ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O4 1.251(4) . ?
C17 O3 1.270(4) . ?
C17 C11 1.507(5) 4_576 ?
C18 O5 1.251(4) . ?
C18 O6 1.267(4) . ?
C18 C19 1.499(5) . ?
C19 C24 1.390(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(5) . ?
C21 C25 1.525(5) . ?
C22 C23 1.390(5) . ?
C22 C31 1.469(5) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.525(5) . ?
C25 C34 1.538(6) . ?
C25 C33 1.542(6) . ?
C26 C27 1.392(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(5) . ?
C28 C32 1.506(5) . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(5) . ?
C30 H30 0.9300 . ?
C32 O8 1.255(5) . ?
C32 O7 1.271(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.338(6) . ?
C35 N4 1.379(5) . ?
C35 H35 0.9300 . ?
C36 N3 1.368(6) . ?
C36 H36 0.9300 . ?
C37 N4 1.315(5) . ?
C37 N3 1.330(5) . ?
C37 H37 0.9300 . ?
C38 N3 1.465(5) . ?
C38 C39 1.512(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.504(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N2 1.471(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.340(6) . ?
C41 N2 1.369(5) . ?
C41 H41 0.9300 . ?
C42 N1 1.383(5) . ?
C42 H42 0.9300 . ?
C43 N1 1.315(5) . ?
C43 N2 1.336(5) . ?
C43 H43 0.9300 . ?
N1 Co2 2.099(3) . ?
N4 Co1 2.065(3) . ?
O1 Co2 2.100(2) . ?
O3 Co1 1.997(2) . ?
O4 Co2 2.091(2) 1_565 ?
O5 Co2 2.058(2) 1_565 ?
O6 Co1 2.006(2) . ?
O7 Co2 2.113(2) 4_575 ?
OW1 Co1 2.126(2) . ?
OW1 Co2 2.178(2) 1_565 ?
OW2 Co1 2.057(3) . ?
Co2 O5 2.058(2) 1_545 ?
Co2 O4 2.091(2) 1_545 ?
Co2 O7 2.113(2) 4_676 ?
Co2 OW1 2.178(2) 1_545 ?

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 C1 O2 124.7(3) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 C2 117.3(3) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 119.1(3) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C8 129.2(4) . . ?
C5 C4 C8 110.9(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C14 108.6(3) . . ?
C6 C5 C14 130.3(4) . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C16 113.5(3) . . ?
C9 C8 C4 100.8(3) . . ?
C16 C8 C4 112.2(3) . . ?
C9 C8 C15 109.5(3) . . ?
C16 C8 C15 110.1(4) . . ?
C4 C8 C15 110.4(3) . . ?
C10 C9 C14 120.2(3) . . ?
C10 C9 C8 128.4(3) . . ?
C14 C9 C8 111.3(3) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 C17 119.4(3) . 4_675 ?
C12 C11 C17 120.7(3) . 4_675 ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 C5 131.0(3) . . ?
C9 C14 C5 108.3(3) . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O3 125.7(3) . . ?
O4 C17 C11 117.7(3) . 4_576 ?
O3 C17 C11 116.6(3) . 4_576 ?
O5 C18 O6 125.3(3) . . ?
O5 C18 C19 117.3(3) . . ?
O6 C18 C19 117.3(3) . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 C18 120.7(3) . . ?
C20 C19 C18 119.6(3) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 C25 129.8(3) . . ?
C22 C21 C25 110.8(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 C31 130.4(4) . . ?
C21 C22 C31 108.5(3) . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C19 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C21 100.9(3) . . ?
C26 C25 C34 112.4(3) . . ?
C21 C25 C34 112.3(3) . . ?
C26 C25 C33 111.3(3) . . ?
C21 C25 C33 110.8(3) . . ?
C34 C25 C33 109.1(4) . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 C25 129.6(4) . . ?
C31 C26 C25 111.4(3) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 C32 120.1(3) . . ?
C29 C28 C32 119.8(3) . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 118.3(4) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 C22 130.0(4) . . ?
C26 C31 C22 108.2(3) . . ?
O8 C32 O7 123.8(3) . . ?
O8 C32 C28 118.3(3) . . ?
O7 C32 C28 117.8(3) . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C34 H34A 109.5 . . ?
C25 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C25 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N4 109.8(4) . . ?
C36 C35 H35 125.1 . . ?
N4 C35 H35 125.1 . . ?
C35 C36 N3 106.5(4) . . ?
C35 C36 H36 126.8 . . ?
N3 C36 H36 126.8 . . ?
N4 C37 N3 112.0(4) . . ?
N4 C37 H37 124.0 . . ?
N3 C37 H37 124.0 . . ?
N3 C38 C39 111.8(4) . . ?
N3 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
N3 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.0(4) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N2 C40 C39 111.1(4) . . ?
N2 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
N2 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 N2 106.5(4) . . ?
C42 C41 H41 126.8 . . ?
N2 C41 H41 126.8 . . ?
C41 C42 N1 110.1(4) . . ?
C41 C42 H42 124.9 . . ?
N1 C42 H42 124.9 . . ?
N1 C43 N2 112.5(4) . . ?
N1 C43 H43 123.8 . . ?
N2 C43 H43 123.8 . . ?
C43 N1 C42 104.3(3) . . ?
C43 N1 Co2 128.9(3) . . ?
C42 N1 Co2 126.7(3) . . ?
C43 N2 C41 106.6(3) . . ?
C43 N2 C40 127.3(4) . . ?
C41 N2 C40 126.1(4) . . ?
C37 N3 C36 106.9(4) . . ?
C37 N3 C38 127.6(4) . . ?
C36 N3 C38 125.4(4) . . ?
C37 N4 C35 104.8(3) . . ?
C37 N4 Co1 126.9(3) . . ?
C35 N4 Co1 128.1(3) . . ?
C1 O1 Co2 127.1(2) . . ?
C17 O3 Co1 131.4(2) . . ?
C17 O4 Co2 136.1(2) . 1_565 ?
C18 O5 Co2 132.4(2) . 1_565 ?
C18 O6 Co1 130.7(2) . . ?
C32 O7 Co2 122.2(2) . 4_575 ?
Co1 OW1 Co2 111.52(11) . 1_565 ?
O3 Co1 O6 121.15(11) . . ?
O3 Co1 OW2 100.16(12) . . ?
O6 Co1 OW2 138.43(12) . . ?
O3 Co1 N4 96.89(12) . . ?
O6 Co1 N4 90.78(12) . . ?
OW2 Co1 N4 88.63(12) . . ?
O3 Co1 OW1 92.87(10) . . ?
O6 Co1 OW1 87.28(10) . . ?
OW2 Co1 OW1 86.05(11) . . ?
N4 Co1 OW1 169.58(11) . . ?
O5 Co2 O4 96.37(11) 1_545 1_545 ?
O5 Co2 N1 89.47(11) 1_545 . ?
O4 Co2 N1 89.94(11) 1_545 . ?
O5 Co2 O1 87.99(11) 1_545 . ?
O4 Co2 O1 175.10(11) 1_545 . ?
N1 Co2 O1 92.35(11) . . ?
O5 Co2 O7 177.94(10) 1_545 4_676 ?
O4 Co2 O7 85.68(10) 1_545 4_676 ?
N1 Co2 O7 90.63(11) . 4_676 ?
O1 Co2 O7 89.95(11) . 4_676 ?
O5 Co2 OW1 88.82(10) 1_545 1_545 ?
O4 Co2 OW1 89.27(9) 1_545 1_545 ?
N1 Co2 OW1 178.03(11) . 1_545 ?
O1 Co2 OW1 88.58(10) . 1_545 ?
O7 Co2 OW1 91.11(10) 4_676 1_545 ?

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
O1 C1 C2 C3 -159.7(4) . . . . ?
O2 C1 C2 C3 19.2(6) . . . . ?
O1 C1 C2 C7 19.3(6) . . . . ?
O2 C1 C2 C7 -161.8(4) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C2 C3 C4 C8 -178.0(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C8 C4 C5 C6 177.9(4) . . . . ?
C3 C4 C5 C14 178.9(4) . . . . ?
C8 C4 C5 C14 -1.5(5) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C14 C5 C6 C7 179.7(4) . . . . ?
C3 C2 C7 C6 -1.3(6) . . . . ?
C1 C2 C7 C6 179.8(4) . . . . ?
C5 C6 C7 C2 1.1(6) . . . . ?
C3 C4 C8 C9 -177.9(4) . . . . ?
C5 C4 C8 C9 2.5(4) . . . . ?
C3 C4 C8 C16 -56.8(6) . . . . ?
C5 C4 C8 C16 123.7(4) . . . . ?
C3 C4 C8 C15 66.4(5) . . . . ?
C5 C4 C8 C15 -113.2(4) . . . . ?
C16 C8 C9 C10 60.0(5) . . . . ?
C4 C8 C9 C10 -179.9(4) . . . . ?
C15 C8 C9 C10 -63.5(5) . . . . ?
C16 C8 C9 C14 -122.9(4) . . . . ?
C4 C8 C9 C14 -2.7(4) . . . . ?
C15 C8 C9 C14 113.6(4) . . . . ?
C14 C9 C10 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 176.6(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C9 C10 C11 C17 -178.1(3) . . . 4_675 ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C17 C11 C12 C13 178.5(4) 4_675 . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C9 0.9(6) . . . . ?
C12 C13 C14 C5 -179.1(4) . . . . ?
C10 C9 C14 C13 -0.6(6) . . . . ?
C8 C9 C14 C13 -178.0(4) . . . . ?
C10 C9 C14 C5 179.4(4) . . . . ?
C8 C9 C14 C5 2.0(5) . . . . ?
C4 C5 C14 C13 179.7(4) . . . . ?
C6 C5 C14 C13 0.4(8) . . . . ?
C4 C5 C14 C9 -0.3(5) . . . . ?
C6 C5 C14 C9 -179.7(4) . . . . ?
O5 C18 C19 C24 -168.2(4) . . . . ?
O6 C18 C19 C24 10.7(6) . . . . ?
O5 C18 C19 C20 12.7(6) . . . . ?
O6 C18 C19 C20 -168.5(4) . . . . ?
C24 C19 C20 C21 -0.8(6) . . . . ?
C18 C19 C20 C21 178.4(4) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C19 C20 C21 C25 179.8(4) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C25 C21 C22 C23 -178.7(4) . . . . ?
C20 C21 C22 C31 -178.2(4) . . . . ?
C25 C21 C22 C31 2.2(5) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C31 C22 C23 C24 177.4(4) . . . . ?
C22 C23 C24 C19 1.0(7) . . . . ?
C20 C19 C24 C23 0.2(7) . . . . ?
C18 C19 C24 C23 -179.0(4) . . . . ?
C20 C21 C25 C26 177.0(4) . . . . ?
C22 C21 C25 C26 -3.4(4) . . . . ?
C20 C21 C25 C34 57.2(6) . . . . ?
C22 C21 C25 C34 -123.3(4) . . . . ?
C20 C21 C25 C33 -65.1(6) . . . . ?
C22 C21 C25 C33 114.5(4) . . . . ?
C21 C25 C26 C27 -178.3(4) . . . . ?
C34 C25 C26 C27 -58.5(6) . . . . ?
C33 C25 C26 C27 64.1(6) . . . . ?
C21 C25 C26 C31 3.5(4) . . . . ?
C34 C25 C26 C31 123.3(4) . . . . ?
C33 C25 C26 C31 -114.1(4) . . . . ?
C31 C26 C27 C28 0.1(6) . . . . ?
C25 C26 C27 C28 -178.0(4) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C26 C27 C28 C32 179.6(4) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
C32 C28 C29 C30 179.5(4) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C29 C30 C31 C22 -179.9(4) . . . . ?
C27 C26 C31 C30 -0.2(6) . . . . ?
C25 C26 C31 C30 178.2(4) . . . . ?
C27 C26 C31 C22 179.2(4) . . . . ?
C25 C26 C31 C22 -2.5(5) . . . . ?
C23 C22 C31 C30 0.4(8) . . . . ?
C21 C22 C31 C30 179.4(4) . . . . ?
C23 C22 C31 C26 -178.9(5) . . . . ?
C21 C22 C31 C26 0.2(5) . . . . ?
C27 C28 C32 O8 16.9(6) . . . . ?
C29 C28 C32 O8 -164.5(4) . . . . ?
C27 C28 C32 O7 -162.1(4) . . . . ?
C29 C28 C32 O7 16.5(6) . . . . ?
N4 C35 C36 N3 0.0(6) . . . . ?
N3 C38 C39 C40 -172.1(4) . . . . ?
C38 C39 C40 N2 178.4(4) . . . . ?
N2 C41 C42 N1 -0.5(5) . . . . ?
N2 C43 N1 C42 -0.4(4) . . . . ?
N2 C43 N1 Co2 -176.4(2) . . . . ?
C41 C42 N1 C43 0.6(5) . . . . ?
C41 C42 N1 Co2 176.6(3) . . . . ?
N1 C43 N2 C41 0.1(5) . . . . ?
N1 C43 N2 C40 -177.2(4) . . . . ?
C42 C41 N2 C43 0.3(5) . . . . ?
C42 C41 N2 C40 177.6(4) . . . . ?
C39 C40 N2 C43 110.7(5) . . . . ?
C39 C40 N2 C41 -66.1(6) . . . . ?
N4 C37 N3 C36 0.6(5) . . . . ?
N4 C37 N3 C38 -178.7(4) . . . . ?
C35 C36 N3 C37 -0.3(5) . . . . ?
C35 C36 N3 C38 179.0(4) . . . . ?
C39 C38 N3 C37 -119.1(5) . . . . ?
C39 C38 N3 C36 61.8(6) . . . . ?
N3 C37 N4 C35 -0.6(5) . . . . ?
N3 C37 N4 Co1 174.0(3) . . . . ?
C36 C35 N4 C37 0.4(5) . . . . ?
C36 C35 N4 Co1 -174.2(3) . . . . ?
O2 C1 O1 Co2 -21.6(6) . . . . ?
C2 C1 O1 Co2 157.3(3) . . . . ?
O4 C17 O3 Co1 16.1(6) . . . . ?
C11 C17 O3 Co1 -165.5(2) 4_576 . . . ?
O3 C17 O4 Co2 -31.8(6) . . . 1_565 ?
C11 C17 O4 Co2 149.7(3) 4_576 . . 1_565 ?
O6 C18 O5 Co2 45.2(6) . . . 1_565 ?
C19 C18 O5 Co2 -136.0(3) . . . 1_565 ?
O5 C18 O6 Co1 -12.0(6) . . . . ?
C19 C18 O6 Co1 169.2(3) . . . . ?
O8 C32 O7 Co2 -36.0(5) . . . 4_575 ?
C28 C32 O7 Co2 143.0(3) . . . 4_575 ?
C17 O3 Co1 O6 -60.2(4) . . . . ?
C17 O3 Co1 OW2 114.9(3) . . . . ?
C17 O3 Co1 N4 -155.3(3) . . . . ?
C17 O3 Co1 OW1 28.4(3) . . . . ?
C18 O6 Co1 O3 51.4(4) . . . . ?
C18 O6 Co1 OW2 -121.2(3) . . . . ?
C18 O6 Co1 N4 149.9(3) . . . . ?
C18 O6 Co1 OW1 -40.3(3) . . . . ?
C37 N4 Co1 O3 -56.1(3) . . . . ?
C35 N4 Co1 O3 117.3(4) . . . . ?
C37 N4 Co1 O6 -177.6(3) . . . . ?
C35 N4 Co1 O6 -4.2(4) . . . . ?
C37 N4 Co1 OW2 43.9(3) . . . . ?
C35 N4 Co1 OW2 -142.6(4) . . . . ?
C37 N4 Co1 OW1 103.3(6) . . . . ?
C35 N4 Co1 OW1 -83.3(7) . . . . ?
Co2 OW1 Co1 O3 -57.27(12) 1_565 . . . ?
Co2 OW1 Co1 O6 63.80(12) 1_565 . . . ?
Co2 OW1 Co1 OW2 -157.26(13) 1_565 . . . ?
Co2 OW1 Co1 N4 143.2(6) 1_565 . . . ?
C43 N1 Co2 O5 158.7(3) . . . 1_545 ?
C42 N1 Co2 O5 -16.4(3) . . . 1_545 ?
C43 N1 Co2 O4 62.3(3) . . . 1_545 ?
C42 N1 Co2 O4 -112.8(3) . . . 1_545 ?
C43 N1 Co2 O1 -113.4(3) . . . . ?
C42 N1 Co2 O1 71.5(3) . . . . ?
C43 N1 Co2 O7 -23.4(3) . . . 4_676 ?
C42 N1 Co2 O7 161.5(3) . . . 4_676 ?
C43 N1 Co2 OW1 129(3) . . . 1_545 ?
C42 N1 Co2 OW1 -47(3) . . . 1_545 ?
C1 O1 Co2 O5 -61.7(3) . . . 1_545 ?
C1 O1 Co2 O4 91.2(12) . . . 1_545 ?
C1 O1 Co2 N1 -151.1(3) . . . . ?
C1 O1 Co2 O7 118.3(3) . . . 4_676 ?
C1 O1 Co2 OW1 27.2(3) . . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.229
_database_code_depnum_ccdc_archive 'CCDC 994120'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C43 H38 N4 O9 Zn2'
_chemical_formula_sum            'C43 H38 N4 O9 Zn2'
_chemical_formula_weight         885.51

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   p21/n

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

_cell_length_a                   9.5048(8)
_cell_length_b                   26.132(2)
_cell_length_c                   16.8487(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.253(2)
_cell_angle_gamma                90.00
_cell_volume                     4130.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10081
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26237
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.31
_reflns_number_total             10081
_reflns_number_gt                5879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0948P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10081
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
C1 C 0.6352(4) 0.03795(13) 1.0923(2) 0.0359(8) Uani 1 1 d . . .
C2 C 0.6797(4) 0.07599(12) 1.1567(2) 0.0326(8) Uani 1 1 d . . .
C3 C 0.6870(4) 0.12838(12) 1.1384(2) 0.0330(8) Uani 1 1 d . . .
H3 H 0.6651 0.1396 1.0855 0.040 Uiso 1 1 calc R . .
C4 C 0.7269(4) 0.16319(12) 1.20000(19) 0.0299(7) Uani 1 1 d . . .
C5 C 0.7550(4) 0.14627(12) 1.2799(2) 0.0329(8) Uani 1 1 d . . .
C6 C 0.7494(4) 0.09500(13) 1.2987(2) 0.0414(9) Uani 1 1 d . . .
H6 H 0.7698 0.0841 1.3518 0.050 Uiso 1 1 calc R . .
C7 C 0.7127(4) 0.05984(13) 1.2368(2) 0.0409(9) Uani 1 1 d . . .
H7 H 0.7101 0.0251 1.2488 0.049 Uiso 1 1 calc R . .
C8 C 0.7486(4) 0.22047(12) 1.19410(19) 0.0307(7) Uani 1 1 d . . .
C9 C 0.7810(4) 0.23520(12) 1.28296(19) 0.0292(7) Uani 1 1 d . . .
C10 C 0.7848(4) 0.19153(12) 1.33222(19) 0.0317(7) Uani 1 1 d . . .
C11 C 0.8127(4) 0.19555(13) 1.4155(2) 0.0372(8) Uani 1 1 d . . .
H11 H 0.8162 0.1666 1.4480 0.045 Uiso 1 1 calc R . .
C12 C 0.8351(4) 0.24392(13) 1.4487(2) 0.0367(8) Uani 1 1 d . . .
H12 H 0.8544 0.2473 1.5043 0.044 Uiso 1 1 calc R . .
C13 C 0.8294(4) 0.28788(13) 1.4009(2) 0.0336(8) Uani 1 1 d . . .
C14 C 0.8041(4) 0.28309(13) 1.3170(2) 0.0326(8) Uani 1 1 d . . .
H14 H 0.8029 0.3119 1.2845 0.039 Uiso 1 1 calc R . .
C15 C 0.8515(4) 0.33911(14) 1.4407(2) 0.0403(9) Uani 1 1 d . . .
C16 C 0.8775(4) 0.23181(16) 1.1523(2) 0.0493(10) Uani 1 1 d . . .
H16A H 0.8899 0.2682 1.1489 0.074 Uiso 1 1 calc R . .
H16B H 0.8616 0.2174 1.0992 0.074 Uiso 1 1 calc R . .
H16C H 0.9616 0.2169 1.1828 0.074 Uiso 1 1 calc R . .
C17 C 0.6163(4) 0.24815(14) 1.1504(2) 0.0462(10) Uani 1 1 d . . .
H17A H 0.6356 0.2842 1.1484 0.069 Uiso 1 1 calc R . .
H17B H 0.5378 0.2426 1.1787 0.069 Uiso 1 1 calc R . .
H17C H 0.5929 0.2351 1.0967 0.069 Uiso 1 1 calc R . .
C18 C -0.5780(5) 0.04957(17) 1.4030(3) 0.0562(11) Uani 1 1 d . . .
C19 C -0.6112(5) 0.09703(16) 1.3551(2) 0.0477(10) Uani 1 1 d . . .
C20 C -0.6152(5) 0.09426(18) 1.2717(2) 0.0511(10) Uani 1 1 d . . .
H20 H -0.5948 0.0635 1.2482 0.061 Uiso 1 1 calc R . .
C21 C -0.6492(4) 0.13708(17) 1.2238(2) 0.0500(10) Uani 1 1 d . . .
H21 H -0.6530 0.1355 1.1684 0.060 Uiso 1 1 calc R . .
C22 C -0.6776(4) 0.18244(16) 1.2612(2) 0.0424(9) Uani 1 1 d . . .
C23 C -0.6669(4) 0.18621(15) 1.3440(2) 0.0402(9) Uani 1 1 d . . .
C24 C -0.6362(4) 0.14332(15) 1.3917(2) 0.0444(9) Uani 1 1 d . . .
H24 H -0.6322 0.1453 1.4471 0.053 Uiso 1 1 calc R . .
C25 C -0.6981(4) 0.24043(15) 1.3693(2) 0.0429(9) Uani 1 1 d . . .
C26 C -0.7440(4) 0.26575(16) 1.2877(2) 0.0448(9) Uani 1 1 d . . .
C27 C -0.7268(4) 0.23175(16) 1.2258(2) 0.0437(9) Uani 1 1 d . . .
C28 C -0.7611(4) 0.24646(17) 1.1454(2) 0.0505(10) Uani 1 1 d . . .
H28 H -0.7493 0.2239 1.1044 0.061 Uiso 1 1 calc R . .
C29 C -0.8132(4) 0.29561(18) 1.1279(3) 0.0519(11) Uani 1 1 d . . .
H29 H -0.8344 0.3062 1.0746 0.062 Uiso 1 1 calc R . .
C30 C -0.8339(4) 0.32883(17) 1.1888(3) 0.0508(10) Uani 1 1 d . . .
C31 C -0.7979(4) 0.31372(16) 1.2693(2) 0.0491(10) Uani 1 1 d . . .
H31 H -0.8106 0.3362 1.3103 0.059 Uiso 1 1 calc R . .
C32 C -0.5627(5) 0.26574(18) 1.4141(3) 0.0604(12) Uani 1 1 d . . .
H32A H -0.5354 0.2493 1.4653 0.091 Uiso 1 1 calc R . .
H32B H -0.5808 0.3013 1.4223 0.091 Uiso 1 1 calc R . .
H32C H -0.4872 0.2624 1.3829 0.091 Uiso 1 1 calc R . .
C33 C -0.8174(5) 0.24139(18) 1.4207(2) 0.0577(11) Uani 1 1 d . . .
H33A H -0.7848 0.2251 1.4714 0.087 Uiso 1 1 calc R . .
H33B H -0.8990 0.2234 1.3932 0.087 Uiso 1 1 calc R . .
H33C H -0.8429 0.2762 1.4297 0.087 Uiso 1 1 calc R . .
C34 C -0.9026(5) 0.3794(2) 1.1686(3) 0.0648(13) Uani 1 1 d . . .
C35 C 0.1272(5) 0.0772(2) 1.0614(3) 0.0713(14) Uani 1 1 d . . .
H35 H 0.0970 0.1069 1.0333 0.086 Uiso 1 1 calc R . .
C36 C 0.0626(6) 0.0559(2) 1.1194(4) 0.0854(18) Uani 1 1 d . . .
H36 H -0.0182 0.0680 1.1380 0.102 Uiso 1 1 calc R . .
C37 C 0.2435(5) 0.01074(19) 1.1015(3) 0.0625(12) Uani 1 1 d . . .
H37 H 0.3107 -0.0154 1.1063 0.075 Uiso 1 1 calc R . .
C38 C 0.1093(6) -0.0227(3) 1.2097(3) 0.0849(17) Uani 1 1 d . . .
H38A H 0.1960 -0.0404 1.2327 0.102 Uiso 1 1 calc R . .
H38B H 0.0754 -0.0035 1.2522 0.102 Uiso 1 1 calc R . .
C39 C 0.0002(6) -0.0602(2) 1.1752(3) 0.0751(15) Uani 1 1 d . . .
H39A H 0.0301 -0.0762 1.1287 0.090 Uiso 1 1 calc R . .
H39B H -0.0886 -0.0424 1.1570 0.090 Uiso 1 1 calc R . .
C40 C -0.0261(6) -0.1022(2) 1.2353(3) 0.0714(14) Uani 1 1 d . . .
H40A H -0.0874 -0.1280 1.2065 0.086 Uiso 1 1 calc R . .
H40B H 0.0644 -0.1184 1.2556 0.086 Uiso 1 1 calc R . .
C41 C -0.2288(5) -0.07808(16) 1.3045(3) 0.0523(11) Uani 1 1 d . . .
H41 H -0.2998 -0.0827 1.2603 0.063 Uiso 1 1 calc R . .
C42 C -0.1213(8) -0.0618(3) 1.4234(4) 0.112(3) Uani 1 1 d . . .
H42 H -0.1038 -0.0533 1.4777 0.135 Uiso 1 1 calc R . .
C43 C -0.0212(7) -0.0740(3) 1.3786(4) 0.111(2) Uani 1 1 d . . .
H43 H 0.0768 -0.0747 1.3959 0.133 Uiso 1 1 calc R . .
N1 N 0.2421(4) 0.04910(13) 1.0503(2) 0.0517(9) Uani 1 1 d . . .
N2 N 0.1396(5) 0.01317(18) 1.1453(3) 0.0726(12) Uani 1 1 d . . .
N3 N -0.0897(4) -0.08526(16) 1.3031(2) 0.0624(10) Uani 1 1 d . . .
N4 N -0.2532(5) -0.06370(15) 1.3764(2) 0.0636(10) Uani 1 1 d . . .
O1 O 0.5807(3) 0.05365(9) 1.02248(15) 0.0431(6) Uani 1 1 d . . .
O2 O 0.6544(3) -0.00859(9) 1.10877(16) 0.0518(7) Uani 1 1 d . . .
O3 O 0.8395(3) 0.37896(10) 1.39574(16) 0.0516(7) Uani 1 1 d . . .
O4 O 0.8789(4) 0.34264(11) 1.51528(17) 0.0649(9) Uani 1 1 d . . .
O5 O -0.5098(5) 0.01555(13) 1.3732(2) 0.0856(12) Uani 1 1 d . . .
O6 O -0.6232(4) 0.04485(13) 1.46914(18) 0.0658(9) Uani 1 1 d . . .
O7 O -0.9316(4) 0.40835(14) 1.2218(2) 0.0821(11) Uani 1 1 d . . .
O8 O -0.9344(4) 0.39034(14) 1.0935(2) 0.0816(11) Uani 1 1 d . . .
Zn1 Zn -0.44083(7) -0.050206(19) 1.41321(3) 0.05913(18) Uani 1 1 d . . .
Zn2 Zn 0.37968(5) 0.064113(15) 0.97402(2) 0.03770(14) Uani 1 1 d . . .
OW1 O 0.263(3) -0.0619(10) 1.4958(18) 0.678(19) Uiso 1 1 d . . .


_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
C1 O2 1.254(4) . ?
C1 O1 1.274(4) . ?
C1 C2 1.482(5) . ?
C2 C7 1.401(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(4) . ?
C4 C8 1.516(4) . ?
C5 C6 1.380(5) . ?
C5 C10 1.475(4) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.529(4) . ?
C8 C17 1.532(5) . ?
C8 C16 1.537(5) . ?
C9 C14 1.379(4) . ?
C9 C10 1.408(4) . ?
C10 C11 1.390(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(5) . ?
C13 C15 1.497(5) . ?
C14 H14 0.9300 . ?
C15 O4 1.245(4) . ?
C15 O3 1.282(4) . ?
C15 Zn2 2.595(4) 4_666 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O5 1.252(5) . ?
C18 O6 1.263(5) . ?
C18 C19 1.486(6) . ?
C19 C24 1.395(5) . ?
C19 C20 1.402(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(5) . ?
C22 C27 1.465(5) . ?
C23 C24 1.382(5) . ?
C23 C25 1.522(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.526(5) . ?
C25 C33 1.533(5) . ?
C25 C32 1.533(5) . ?
C26 C31 1.370(6) . ?
C26 C27 1.400(5) . ?
C27 C28 1.394(5) . ?
C28 C29 1.391(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(5) . ?
C30 C34 1.489(6) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O7 1.237(6) . ?
C34 O8 1.285(6) . ?
C35 N1 1.354(6) . ?
C35 C36 1.356(7) . ?
C35 H35 0.9300 . ?
C36 N2 1.367(7) . ?
C36 H36 0.9300 . ?
C37 N1 1.322(5) . ?
C37 N2 1.326(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.478(7) . ?
C38 N2 1.495(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.540(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N3 1.445(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N4 1.323(5) . ?
C41 N3 1.339(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.344(9) . ?
C42 N4 1.372(7) . ?
C42 H42 0.9300 . ?
C43 N3 1.365(7) . ?
C43 H43 0.9300 . ?
N1 Zn2 2.013(4) . ?
N4 Zn1 2.012(4) . ?
O1 Zn2 1.972(3) . ?
O2 Zn2 2.003(2) 3_657 ?
O3 Zn2 1.984(3) 4_666 ?
O5 Zn1 1.922(3) . ?
O6 Zn1 1.983(3) 3_458 ?
O8 Zn1 1.947(4) 2_357 ?
Zn1 O8 1.947(4) 2_347 ?
Zn1 O6 1.983(3) 3_458 ?
Zn2 O3 1.984(3) 4_565 ?
Zn2 O2 2.003(2) 3_657 ?
Zn2 C15 2.595(4) 4_565 ?

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
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 119.0(3) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C8 128.5(3) . . ?
C5 C4 C8 111.6(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 C10 130.7(3) . . ?
C4 C5 C10 108.0(3) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C4 C8 C9 101.1(3) . . ?
C4 C8 C17 112.8(3) . . ?
C9 C8 C17 111.8(3) . . ?
C4 C8 C16 110.3(3) . . ?
C9 C8 C16 110.5(3) . . ?
C17 C8 C16 110.0(3) . . ?
C14 C9 C10 120.2(3) . . ?
C14 C9 C8 129.0(3) . . ?
C10 C9 C8 110.8(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 C5 130.6(3) . . ?
C9 C10 C5 108.3(3) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C15 119.2(3) . . ?
C14 C13 C15 121.4(3) . . ?
C9 C14 C13 119.4(3) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O4 C15 O3 121.4(3) . . ?
O4 C15 C13 120.6(3) . . ?
O3 C15 C13 118.0(3) . . ?
O4 C15 Zn2 73.3(2) . 4_666 ?
O3 C15 Zn2 48.13(17) . 4_666 ?
C13 C15 Zn2 166.1(3) . 4_666 ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 O6 123.8(4) . . ?
O5 C18 C19 117.0(4) . . ?
O6 C18 C19 119.2(4) . . ?
C24 C19 C20 120.6(4) . . ?
C24 C19 C18 121.3(4) . . ?
C20 C19 C18 118.1(4) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 118.0(4) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 C27 108.3(4) . . ?
C21 C22 C27 129.7(4) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 C25 128.7(3) . . ?
C22 C23 C25 111.2(3) . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
C23 C25 C26 101.0(3) . . ?
C23 C25 C33 111.6(3) . . ?
C26 C25 C33 111.8(3) . . ?
C23 C25 C32 110.7(3) . . ?
C26 C25 C32 110.6(3) . . ?
C33 C25 C32 110.7(3) . . ?
C31 C26 C27 119.8(4) . . ?
C31 C26 C25 130.0(4) . . ?
C27 C26 C25 110.2(4) . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 C22 130.3(4) . . ?
C26 C27 C22 108.8(3) . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 C34 119.8(4) . . ?
C31 C30 C34 120.1(4) . . ?
C26 C31 C30 120.0(4) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 O8 122.2(5) . . ?
O7 C34 C30 121.2(4) . . ?
O8 C34 C30 116.6(5) . . ?
N1 C35 C36 110.3(5) . . ?
N1 C35 H35 124.9 . . ?
C36 C35 H35 124.9 . . ?
C35 C36 N2 106.5(5) . . ?
C35 C36 H36 126.7 . . ?
N2 C36 H36 126.7 . . ?
N1 C37 N2 113.4(4) . . ?
N1 C37 H37 123.3 . . ?
N2 C37 H37 123.3 . . ?
C39 C38 N2 109.6(4) . . ?
C39 C38 H38A 109.8 . . ?
N2 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
N2 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 113.1(5) . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N3 C40 C39 115.8(4) . . ?
N3 C40 H40A 108.3 . . ?
C39 C40 H40A 108.3 . . ?
N3 C40 H40B 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
N4 C41 N3 112.0(4) . . ?
N4 C41 H41 124.0 . . ?
N3 C41 H41 124.0 . . ?
C43 C42 N4 109.3(6) . . ?
C43 C42 H42 125.3 . . ?
N4 C42 H42 125.3 . . ?
C42 C43 N3 107.4(6) . . ?
C42 C43 H43 126.3 . . ?
N3 C43 H43 126.3 . . ?
C37 N1 C35 104.2(4) . . ?
C37 N1 Zn2 128.7(3) . . ?
C35 N1 Zn2 127.1(3) . . ?
C37 N2 C36 105.6(4) . . ?
C37 N2 C38 128.4(5) . . ?
C36 N2 C38 126.0(5) . . ?
C41 N3 C43 106.1(5) . . ?
C41 N3 C40 126.6(4) . . ?
C43 N3 C40 127.2(5) . . ?
C41 N4 C42 105.1(5) . . ?
C41 N4 Zn1 128.8(3) . . ?
C42 N4 Zn1 126.1(4) . . ?
C1 O1 Zn2 130.5(3) . . ?
C1 O2 Zn2 123.1(2) . 3_657 ?
C15 O3 Zn2 103.1(2) . 4_666 ?
C18 O5 Zn1 131.6(3) . . ?
C18 O6 Zn1 141.4(3) . 3_458 ?
C34 O8 Zn1 106.2(3) . 2_357 ?
O5 Zn1 O8 121.52(19) . 2_347 ?
O5 Zn1 O6 108.66(15) . 3_458 ?
O8 Zn1 O6 101.57(14) 2_347 3_458 ?
O5 Zn1 N4 108.54(16) . . ?
O8 Zn1 N4 113.84(16) 2_347 . ?
O6 Zn1 N4 100.14(15) 3_458 . ?
O1 Zn2 O3 116.70(12) . 4_565 ?
O1 Zn2 O2 103.02(11) . 3_657 ?
O3 Zn2 O2 95.04(11) 4_565 3_657 ?
O1 Zn2 N1 113.21(13) . . ?
O3 Zn2 N1 119.66(14) 4_565 . ?
O2 Zn2 N1 104.73(13) 3_657 . ?
O1 Zn2 C15 106.52(11) . 4_565 ?
O3 Zn2 C15 28.75(11) 4_565 4_565 ?
O2 Zn2 C15 123.76(11) 3_657 4_565 ?
N1 Zn2 C15 105.84(13) . 4_565 ?

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
O2 C1 C2 C7 -13.6(5) . . . . ?
O1 C1 C2 C7 167.2(4) . . . . ?
O2 C1 C2 C3 167.5(3) . . . . ?
O1 C1 C2 C3 -11.7(5) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C2 C3 C4 C8 176.8(3) . . . . ?
C3 C4 C5 C6 2.7(5) . . . . ?
C8 C4 C5 C6 -176.5(3) . . . . ?
C3 C4 C5 C10 -176.1(3) . . . . ?
C8 C4 C5 C10 4.8(4) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C10 C5 C6 C7 177.4(4) . . . . ?
C5 C6 C7 C2 -1.0(6) . . . . ?
C3 C2 C7 C6 1.5(6) . . . . ?
C1 C2 C7 C6 -177.5(4) . . . . ?
C3 C4 C8 C9 176.3(3) . . . . ?
C5 C4 C8 C9 -4.7(4) . . . . ?
C3 C4 C8 C17 56.6(5) . . . . ?
C5 C4 C8 C17 -124.3(3) . . . . ?
C3 C4 C8 C16 -66.8(5) . . . . ?
C5 C4 C8 C16 112.3(3) . . . . ?
C4 C8 C9 C14 -176.7(3) . . . . ?
C17 C8 C9 C14 -56.4(5) . . . . ?
C16 C8 C9 C14 66.5(5) . . . . ?
C4 C8 C9 C10 2.9(4) . . . . ?
C17 C8 C9 C10 123.2(3) . . . . ?
C16 C8 C9 C10 -113.9(3) . . . . ?
C14 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C14 C9 C10 C5 179.4(3) . . . . ?
C8 C9 C10 C5 -0.3(4) . . . . ?
C6 C5 C10 C11 -1.6(7) . . . . ?
C4 C5 C10 C11 177.0(4) . . . . ?
C6 C5 C10 C9 178.6(4) . . . . ?
C4 C5 C10 C9 -2.7(4) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C5 C10 C11 C12 -179.0(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C11 C12 C13 C15 178.7(3) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C8 C9 C14 C13 178.7(3) . . . . ?
C12 C13 C14 C9 1.9(5) . . . . ?
C15 C13 C14 C9 -178.5(3) . . . . ?
C12 C13 C15 O4 2.2(5) . . . . ?
C14 C13 C15 O4 -177.4(4) . . . . ?
C12 C13 C15 O3 -176.9(3) . . . . ?
C14 C13 C15 O3 3.4(5) . . . . ?
C12 C13 C15 Zn2 -179.2(9) . . . 4_666 ?
C14 C13 C15 Zn2 1.2(13) . . . 4_666 ?
O5 C18 C19 C24 -155.5(5) . . . . ?
O6 C18 C19 C24 26.9(6) . . . . ?
O5 C18 C19 C20 23.6(6) . . . . ?
O6 C18 C19 C20 -153.9(4) . . . . ?
C24 C19 C20 C21 -2.5(6) . . . . ?
C18 C19 C20 C21 178.3(4) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 2.7(6) . . . . ?
C20 C21 C22 C27 -174.5(4) . . . . ?
C21 C22 C23 C24 -4.2(6) . . . . ?
C27 C22 C23 C24 173.5(4) . . . . ?
C21 C22 C23 C25 177.8(4) . . . . ?
C27 C22 C23 C25 -4.4(4) . . . . ?
C22 C23 C24 C19 2.3(6) . . . . ?
C25 C23 C24 C19 179.9(4) . . . . ?
C20 C19 C24 C23 1.0(6) . . . . ?
C18 C19 C24 C23 -179.9(4) . . . . ?
C24 C23 C25 C26 -171.9(4) . . . . ?
C22 C23 C25 C26 5.9(4) . . . . ?
C24 C23 C25 C33 -52.9(5) . . . . ?
C22 C23 C25 C33 124.8(4) . . . . ?
C24 C23 C25 C32 70.9(5) . . . . ?
C22 C23 C25 C32 -111.4(4) . . . . ?
C23 C25 C26 C31 173.7(4) . . . . ?
C33 C25 C26 C31 54.8(6) . . . . ?
C32 C25 C26 C31 -69.0(5) . . . . ?
C23 C25 C26 C27 -5.3(4) . . . . ?
C33 C25 C26 C27 -124.1(4) . . . . ?
C32 C25 C26 C27 112.0(4) . . . . ?
C31 C26 C27 C28 1.4(6) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C31 C26 C27 C22 -176.0(4) . . . . ?
C25 C26 C27 C22 3.0(4) . . . . ?
C23 C22 C27 C28 -176.2(4) . . . . ?
C21 C22 C27 C28 1.3(7) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
C21 C22 C27 C26 178.3(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C22 C27 C28 C29 176.5(4) . . . . ?
C27 C28 C29 C30 -1.5(6) . . . . ?
C28 C29 C30 C31 2.1(6) . . . . ?
C28 C29 C30 C34 -174.2(4) . . . . ?
C27 C26 C31 C30 -0.8(6) . . . . ?
C25 C26 C31 C30 -179.7(4) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C34 C30 C31 C26 175.4(4) . . . . ?
C29 C30 C34 O7 174.8(4) . . . . ?
C31 C30 C34 O7 -1.4(7) . . . . ?
C29 C30 C34 O8 -2.7(6) . . . . ?
C31 C30 C34 O8 -179.0(4) . . . . ?
N1 C35 C36 N2 0.0(7) . . . . ?
N2 C38 C39 C40 173.9(4) . . . . ?
C38 C39 C40 N3 66.6(6) . . . . ?
N4 C42 C43 N3 -1.7(9) . . . . ?
N2 C37 N1 C35 -1.3(6) . . . . ?
N2 C37 N1 Zn2 177.6(3) . . . . ?
C36 C35 N1 C37 0.8(6) . . . . ?
C36 C35 N1 Zn2 -178.2(4) . . . . ?
N1 C37 N2 C36 1.3(6) . . . . ?
N1 C37 N2 C38 -178.9(5) . . . . ?
C35 C36 N2 C37 -0.8(6) . . . . ?
C35 C36 N2 C38 179.4(5) . . . . ?
C39 C38 N2 C37 -96.2(6) . . . . ?
C39 C38 N2 C36 83.6(7) . . . . ?
N4 C41 N3 C43 -0.9(6) . . . . ?
N4 C41 N3 C40 178.4(4) . . . . ?
C42 C43 N3 C41 1.5(8) . . . . ?
C42 C43 N3 C40 -177.7(6) . . . . ?
C39 C40 N3 C41 83.4(6) . . . . ?
C39 C40 N3 C43 -97.4(7) . . . . ?
N3 C41 N4 C42 -0.1(6) . . . . ?
N3 C41 N4 Zn1 -177.6(3) . . . . ?
C43 C42 N4 C41 1.1(8) . . . . ?
C43 C42 N4 Zn1 178.7(5) . . . . ?
O2 C1 O1 Zn2 87.5(4) . . . . ?
C2 C1 O1 Zn2 -93.3(4) . . . . ?
O1 C1 O2 Zn2 6.2(5) . . . 3_657 ?
C2 C1 O2 Zn2 -173.0(2) . . . 3_657 ?
O4 C15 O3 Zn2 1.6(5) . . . 4_666 ?
C13 C15 O3 Zn2 -179.3(3) . . . 4_666 ?
O6 C18 O5 Zn1 -4.0(8) . . . . ?
C19 C18 O5 Zn1 178.6(3) . . . . ?
O5 C18 O6 Zn1 81.3(7) . . . 3_458 ?
C19 C18 O6 Zn1 -101.3(6) . . . 3_458 ?
O7 C34 O8 Zn1 -10.4(6) . . . 2_357 ?
C30 C34 O8 Zn1 167.2(3) . . . 2_357 ?
C18 O5 Zn1 O8 80.4(5) . . . 2_347 ?
C18 O5 Zn1 O6 -36.7(5) . . . 3_458 ?
C18 O5 Zn1 N4 -144.7(5) . . . . ?
C41 N4 Zn1 O5 -77.0(4) . . . . ?
C42 N4 Zn1 O5 106.0(5) . . . . ?
C41 N4 Zn1 O8 61.7(4) . . . 2_347 ?
C42 N4 Zn1 O8 -115.4(5) . . . 2_347 ?
C41 N4 Zn1 O6 169.2(4) . . . 3_458 ?
C42 N4 Zn1 O6 -7.8(5) . . . 3_458 ?
C1 O1 Zn2 O3 146.9(3) . . . 4_565 ?
C1 O1 Zn2 O2 -110.5(3) . . . 3_657 ?
C1 O1 Zn2 N1 2.0(3) . . . . ?
C1 O1 Zn2 C15 117.9(3) . . . 4_565 ?
C37 N1 Zn2 O1 -42.5(4) . . . . ?
C35 N1 Zn2 O1 136.2(4) . . . . ?
C37 N1 Zn2 O3 173.8(4) . . . 4_565 ?
C35 N1 Zn2 O3 -7.6(4) . . . 4_565 ?
C37 N1 Zn2 O2 69.0(4) . . . 3_657 ?
C35 N1 Zn2 O2 -112.3(4) . . . 3_657 ?
C37 N1 Zn2 C15 -158.8(4) . . . 4_565 ?
C35 N1 Zn2 C15 19.9(4) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 994121'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C44 H40 Co2 N4 O9'
_chemical_formula_sum            'C44 H40 Co2 N4 O9'
_chemical_formula_weight         886.66

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   25.584(7)
_cell_length_b                   11.903(3)
_cell_length_c                   15.203(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.107(4)
_cell_angle_gamma                90.00
_cell_volume                     4005.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9495
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.06
_reflns_number_total             3531
_reflns_number_gt                2924
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0784P)²+12.8693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3531
_refine_ls_number_parameters     279
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.868
_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
C1 C 0.66765(13) 0.3081(2) 0.5517(2) 0.0265(6) Uani 1 1 d U . .
H1 H 0.6392 0.2723 0.5630 0.032 Uiso 1 1 calc R . .
C2 C 0.65642(13) 0.3257(3) 0.4524(2) 0.0263(6) Uani 1 1 d U . .
C3 C 0.69990(14) 0.3757(3) 0.4361(2) 0.0309(7) Uani 1 1 d U . .
H3 H 0.6930 0.3822 0.3702 0.037 Uiso 1 1 calc R . .
C4 C 0.75332(14) 0.4160(3) 0.5166(2) 0.0305(6) Uani 1 1 d U . .
H4 H 0.7818 0.4515 0.5054 0.037 Uiso 1 1 calc R . .
C5 C 0.86327(14) 0.5068(3) 0.7353(2) 0.0304(7) Uani 1 1 d U . .
H5 H 0.8710 0.5292 0.6843 0.037 Uiso 1 1 calc R . .
C6 C 0.90169(14) 0.5374(3) 0.8356(2) 0.0318(7) Uani 1 1 d U . .
H6 H 0.9352 0.5820 0.8517 0.038 Uiso 1 1 calc R . .
C7 C 0.89102(14) 0.5024(3) 0.9129(2) 0.0284(6) Uani 1 1 d U . .
C8 C 0.84085(13) 0.4357(3) 0.8895(2) 0.0277(6) Uani 1 1 d U . .
H8 H 0.8339 0.4113 0.9408 0.033 Uiso 1 1 calc R . .
C9 C 0.74402(13) 0.3359(3) 0.7458(2) 0.0270(6) Uani 1 1 d U . .
C10 C 0.72166(13) 0.3449(3) 0.6322(2) 0.0251(6) Uani 1 1 d U . .
C11 C 0.76330(13) 0.4020(3) 0.6148(2) 0.0263(6) Uani 1 1 d U . .
C12 C 0.81285(13) 0.4418(3) 0.7128(2) 0.0265(6) Uani 1 1 d U . .
C13 C 0.80156(13) 0.4063(2) 0.7895(2) 0.0253(6) Uani 1 1 d U . .
C14 C 0.75953(18) 0.2135(3) 0.7811(3) 0.0448(9) Uani 1 1 d U . .
H14A H 0.7230 0.1701 0.7532 0.067 Uiso 1 1 calc R . .
H14B H 0.7798 0.2106 0.8540 0.067 Uiso 1 1 calc R . .
H14C H 0.7855 0.1833 0.7583 0.067 Uiso 1 1 calc R . .
C15 C 0.69804(16) 0.3829(4) 0.7723(3) 0.0443(9) Uani 1 1 d U . .
H15A H 0.6628 0.3359 0.7431 0.066 Uiso 1 1 calc R . .
H15B H 0.6868 0.4576 0.7454 0.066 Uiso 1 1 calc R . .
H15C H 0.7156 0.3849 0.8448 0.066 Uiso 1 1 calc R . .
C16 C 0.59590(14) 0.2944(2) 0.3639(2) 0.0272(6) Uani 1 1 d U . .
C17 C 0.93368(14) 0.5353(3) 1.0218(2) 0.0301(7) Uani 1 1 d U . .
C18 C 0.5684(2) 0.4073(4) 0.0854(3) 0.0744(13) Uani 1 1 d U . .
H18 H 0.5722 0.4532 0.1378 0.089 Uiso 1 1 calc R . .
C19 C 0.5817(3) 0.4377(5) 0.0135(4) 0.0868(15) Uani 1 1 d U . .
H19 H 0.5962 0.5072 0.0075 0.104 Uiso 1 1 calc R . .
C20 C 0.55089(18) 0.2666(3) -0.0114(3) 0.0479(9) Uani 1 1 d U . .
H20 H 0.5405 0.1950 -0.0395 0.057 Uiso 1 1 calc R . .
C21 C 0.5811(3) 0.3405(5) -0.1345(4) 0.0822(13) Uani 1 1 d U . .
C22' C 0.5289(5) 0.3117(11) -0.2301(7) 0.073(2) Uani 0.50 1 d PU . .
C22 C 0.5282(5) 0.3914(10) -0.2323(7) 0.074(2) Uani 0.50 1 d PU . .
N1 N 0.54852(13) 0.2997(2) 0.0698(2) 0.0340(6) Uani 1 1 d . . .
N2 N 0.57000(15) 0.3489(3) -0.0475(2) 0.0572(9) Uani 1 1 d . . .
O1 O 0.59384(10) 0.2646(2) 0.28288(15) 0.0365(5) Uani 1 1 d . . .
O2 O 0.55182(10) 0.30374(19) 0.37760(17) 0.0361(5) Uani 1 1 d . . .
O3 O 0.92646(11) 0.4908(2) 1.08936(16) 0.0467(7) Uani 1 1 d . . .
O4 O 0.97411(10) 0.60562(19) 1.03703(15) 0.0360(5) Uani 1 1 d . . .
O5 O 0.5000 0.1026(2) 0.2500 0.0265(6) Uani 1 2 d SD . .
Co1 Co 0.521132(18) 0.20984(3) 0.15602(3) 0.02649(16) Uani 1 1 d . . .
H5C H 0.5273(11) 0.061(2) 0.2995(18) 0.032 Uiso 1 1 d D . .


_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
C1 C10 1.379(4) . ?
C1 C2 1.404(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(4) . ?
C2 C16 1.502(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C11 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 C12 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(4) . ?
C7 C17 1.508(4) . ?
C8 C13 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.527(4) . ?
C9 C13 1.526(4) . ?
C9 C15 1.527(4) . ?
C9 C14 1.534(5) . ?
C10 C11 1.396(4) . ?
C11 C12 1.468(4) . ?
C12 C13 1.400(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.250(4) . ?
C16 O1 1.258(4) . ?
C17 O3 1.249(4) . ?
C17 O4 1.259(4) . ?
C18 C19 1.347(6) . ?
C18 N1 1.354(5) . ?
C18 H18 0.9300 . ?
C19 N2 1.339(6) . ?
C19 H19 0.9300 . ?
C20 N2 1.329(5) . ?
C20 N1 1.327(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.547(12) . ?
C21 N2 1.488(5) . ?
C21 C22' 1.438(11) . ?
C22' C22 0.949(13) . ?
C22' C22' 1.29(2) 2_654 ?
C22' C22 1.587(12) 2_654 ?
C22 C22 1.26(2) 2_654 ?
C22 C22' 1.587(12) 2_654 ?
N1 Co1 2.067(3) . ?
O1 Co1 2.001(2) . ?
O2 Co1 2.009(2) 2_655 ?
O4 Co1 2.019(2) 3_556 ?
O5 Co1 2.1766(18) 2_655 ?
O5 Co1 2.1766(18) . ?
O5 H5C 0.879(10) . ?
Co1 O2 2.009(2) 2_655 ?
Co1 O4 2.019(2) 3_444 ?

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
C10 C1 C2 118.7(3) . . ?
C10 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C16 120.3(3) . . ?
C1 C2 C16 119.3(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C11 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C11 C4 H4 120.8 . . ?
C6 C5 C12 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C12 C5 H5 120.8 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 C17 119.6(3) . . ?
C6 C7 C17 120.5(3) . . ?
C13 C8 C7 119.5(3) . . ?
C13 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C13 100.7(2) . . ?
C10 C9 C15 111.8(3) . . ?
C13 C9 C15 112.7(3) . . ?
C10 C9 C14 110.3(3) . . ?
C13 C9 C14 110.2(3) . . ?
C15 C9 C14 110.7(3) . . ?
C1 C10 C11 120.5(3) . . ?
C1 C10 C9 128.4(3) . . ?
C11 C10 C9 111.1(2) . . ?
C4 C11 C10 120.9(3) . . ?
C4 C11 C12 130.5(3) . . ?
C10 C11 C12 108.5(2) . . ?
C5 C12 C13 121.0(3) . . ?
C5 C12 C11 130.6(3) . . ?
C13 C12 C11 108.3(3) . . ?
C8 C13 C12 120.0(3) . . ?
C8 C13 C9 128.9(3) . . ?
C12 C13 C9 111.1(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 126.2(3) . . ?
O2 C16 C2 116.1(3) . . ?
O1 C16 C2 117.7(3) . . ?
O3 C17 O4 125.3(3) . . ?
O3 C17 C7 118.0(3) . . ?
O4 C17 C7 116.7(3) . . ?
C19 C18 N1 109.7(4) . . ?
C19 C18 H18 125.1 . . ?
N1 C18 H18 125.1 . . ?
N2 C19 C18 106.9(4) . . ?
N2 C19 H19 126.5 . . ?
C18 C19 H19 126.5 . . ?
N2 C20 N1 111.3(4) . . ?
N2 C20 H20 124.3 . . ?
N1 C20 H20 124.3 . . ?
C22 C21 N2 111.3(6) . . ?
C22 C21 C22' 36.9(5) . . ?
N2 C21 C22' 114.9(5) . . ?
C22 C22' C22' 89.2(10) . 2_654 ?
C22 C22' C21 77.8(10) . . ?
C22' C22' C21 137.8(10) 2_654 . ?
C22 C22' C22 52.6(12) . 2_654 ?
C22' C22' C22 36.7(5) 2_654 2_654 ?
C21 C22' C22 116.2(8) . 2_654 ?
C22' C22 C21 65.3(10) . . ?
C22' C22 C22 90.7(10) . 2_654 ?
C21 C22 C22 132.2(10) . 2_654 ?
C22' C22 C22' 54.1(11) . 2_654 ?
C21 C22 C22' 108.4(7) . 2_654 ?
C22 C22 C22' 36.7(5) 2_654 2_654 ?
C20 N1 C18 104.8(3) . . ?
C20 N1 Co1 128.7(2) . . ?
C18 N1 Co1 126.5(3) . . ?
C20 N2 C19 107.2(3) . . ?
C20 N2 C21 126.2(4) . . ?
C19 N2 C21 126.4(4) . . ?
C16 O1 Co1 126.7(2) . . ?
C16 O2 Co1 135.1(2) . 2_655 ?
C17 O4 Co1 129.72(19) . 3_556 ?
Co1 O5 Co1 108.21(13) 2_655 . ?
Co1 O5 H5C 97(2) 2_655 . ?
Co1 O5 H5C 123(2) . . ?
O1 Co1 O2 111.09(10) . 2_655 ?
O1 Co1 O4 155.73(10) . 3_444 ?
O2 Co1 O4 93.09(10) 2_655 3_444 ?
O1 Co1 N1 89.75(10) . . ?
O2 Co1 N1 96.77(10) 2_655 . ?
O4 Co1 N1 89.38(10) 3_444 . ?
O1 Co1 O5 88.57(7) . . ?
O2 Co1 O5 89.32(8) 2_655 . ?
O4 Co1 O5 89.73(8) 3_444 . ?
N1 Co1 O5 173.88(10) . . ?

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
C10 C1 C2 C3 2.2(4) . . . . ?
C10 C1 C2 C16 -175.2(3) . . . . ?
C1 C2 C3 C4 -4.4(5) . . . . ?
C16 C2 C3 C4 173.0(3) . . . . ?
C2 C3 C4 C11 2.0(5) . . . . ?
C12 C5 C6 C7 1.2(5) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C17 179.3(3) . . . . ?
C6 C7 C8 C13 -1.0(5) . . . . ?
C17 C7 C8 C13 179.5(3) . . . . ?
C2 C1 C10 C11 2.2(4) . . . . ?
C2 C1 C10 C9 179.9(3) . . . . ?
C13 C9 C10 C1 -172.6(3) . . . . ?
C15 C9 C10 C1 -52.6(4) . . . . ?
C14 C9 C10 C1 71.0(4) . . . . ?
C13 C9 C10 C11 5.3(3) . . . . ?
C15 C9 C10 C11 125.2(3) . . . . ?
C14 C9 C10 C11 -111.1(3) . . . . ?
C3 C4 C11 C10 2.5(5) . . . . ?
C3 C4 C11 C12 -175.4(3) . . . . ?
C1 C10 C11 C4 -4.6(5) . . . . ?
C9 C10 C11 C4 177.4(3) . . . . ?
C1 C10 C11 C12 173.7(3) . . . . ?
C9 C10 C11 C12 -4.3(3) . . . . ?
C6 C5 C12 C13 -1.1(5) . . . . ?
C6 C5 C12 C11 176.6(3) . . . . ?
C4 C11 C12 C5 1.6(6) . . . . ?
C10 C11 C12 C5 -176.6(3) . . . . ?
C4 C11 C12 C13 179.4(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C7 C8 C13 C12 1.1(5) . . . . ?
C7 C8 C13 C9 -179.4(3) . . . . ?
C5 C12 C13 C8 -0.1(5) . . . . ?
C11 C12 C13 C8 -178.2(3) . . . . ?
C5 C12 C13 C9 -179.7(3) . . . . ?
C11 C12 C13 C9 2.2(3) . . . . ?
C10 C9 C13 C8 176.0(3) . . . . ?
C15 C9 C13 C8 56.7(4) . . . . ?
C14 C9 C13 C8 -67.5(4) . . . . ?
C10 C9 C13 C12 -4.5(3) . . . . ?
C15 C9 C13 C12 -123.7(3) . . . . ?
C14 C9 C13 C12 112.0(3) . . . . ?
C3 C2 C16 O2 -145.6(3) . . . . ?
C1 C2 C16 O2 31.8(4) . . . . ?
C3 C2 C16 O1 32.5(4) . . . . ?
C1 C2 C16 O1 -150.1(3) . . . . ?
C8 C7 C17 O3 8.1(5) . . . . ?
C6 C7 C17 O3 -171.3(3) . . . . ?
C8 C7 C17 O4 -172.1(3) . . . . ?
C6 C7 C17 O4 8.4(4) . . . . ?
N1 C18 C19 N2 0.1(7) . . . . ?
N2 C21 C22' C22 92.9(11) . . . . ?
C22 C21 C22' C22' -75.0(10) . . . 2_654 ?
N2 C21 C22' C22' 17.9(13) . . . 2_654 ?
C22 C21 C22' C22 -37.0(11) . . . 2_654 ?
N2 C21 C22' C22 55.9(9) . . . 2_654 ?
C22' C22' C22 C21 139.6(10) 2_654 . . . ?
C22 C22' C22 C21 137.2(10) 2_654 . . . ?
C22' C22' C22 C22 2.4(14) 2_654 . . 2_654 ?
C21 C22' C22 C22 -137.2(10) . . . 2_654 ?
C21 C22' C22 C22' -139.6(10) . . . 2_654 ?
C22 C22' C22 C22' -2.4(14) 2_654 . . 2_654 ?
N2 C21 C22 C22' -103.4(10) . . . . ?
N2 C21 C22 C22 -36.8(12) . . . 2_654 ?
C22' C21 C22 C22 66.6(9) . . . 2_654 ?
N2 C21 C22 C22' -69.8(7) . . . 2_654 ?
C22' C21 C22 C22' 33.6(10) . . . 2_654 ?
N2 C20 N1 C18 -1.2(5) . . . . ?
N2 C20 N1 Co1 178.9(2) . . . . ?
C19 C18 N1 C20 0.7(6) . . . . ?
C19 C18 N1 Co1 -179.5(4) . . . . ?
N1 C20 N2 C19 1.3(5) . . . . ?
N1 C20 N2 C21 176.8(4) . . . . ?
C18 C19 N2 C20 -0.8(6) . . . . ?
C18 C19 N2 C21 -176.3(5) . . . . ?
C22 C21 N2 C20 101.1(7) . . . . ?
C22' C21 N2 C20 61.1(9) . . . . ?
C22 C21 N2 C19 -84.3(7) . . . . ?
C22' C21 N2 C19 -124.3(8) . . . . ?
O2 C16 O1 Co1 -6.0(5) . . . . ?
C2 C16 O1 Co1 176.1(2) . . . . ?
O1 C16 O2 Co1 45.2(5) . . . 2_655 ?
C2 C16 O2 Co1 -136.9(2) . . . 2_655 ?
O3 C17 O4 Co1 -23.0(5) . . . 3_556 ?
C7 C17 O4 Co1 157.3(2) . . . 3_556 ?
C16 O1 Co1 O2 43.1(3) . . . 2_655 ?
C16 O1 Co1 O4 -131.8(3) . . . 3_444 ?
C16 O1 Co1 N1 140.3(3) . . . . ?
C16 O1 Co1 O5 -45.6(3) . . . . ?
C20 N1 Co1 O1 134.0(3) . . . . ?
C18 N1 Co1 O1 -45.9(4) . . . . ?
C20 N1 Co1 O2 -114.8(3) . . . 2_655 ?
C18 N1 Co1 O2 65.4(4) . . . 2_655 ?
C20 N1 Co1 O4 -21.8(3) . . . 3_444 ?
C18 N1 Co1 O4 158.4(4) . . . 3_444 ?
C20 N1 Co1 O5 59.9(9) . . . . ?
C18 N1 Co1 O5 -119.9(8) . . . . ?
Co1 O5 Co1 O1 65.17(7) 2_655 . . . ?
Co1 O5 Co1 O2 -45.95(7) 2_655 . . 2_655 ?
Co1 O5 Co1 O4 -139.04(7) 2_655 . . 3_444 ?
Co1 O5 Co1 N1 139.3(8) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 994122'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C63 H75 N11 O12 Zn2'
_chemical_formula_sum            'C63 H75 N11 O12 Zn2'
_chemical_formula_weight         1309.08

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           orthorhombic
_symmetry_space_group_name_H-M   Cmca

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

_cell_length_a                   14.0828(8)
_cell_length_b                   23.9967(12)
_cell_length_c                   37.1516(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12555.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6482
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5488
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34588
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         26.09
_reflns_number_total             6482
_reflns_number_gt                3952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0916P)²+57.4260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6482
_refine_ls_number_parameters     475
_refine_ls_number_restraints     1041
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.0000 0.5237(3) 0.82428(18) 0.0390(13) Uani 1 2 d SU . .
H1 H 0.0000 0.5058 0.8021 0.047 Uiso 1 2 calc SR . .
C2 C 0.0000 0.5818(3) 0.82567(18) 0.0371(14) Uani 1 2 d SU . .
C3 C 0.0000 0.6077(3) 0.85965(19) 0.0465(15) Uani 1 2 d SU . .
H3 H 0.0000 0.6464 0.8608 0.056 Uiso 1 2 calc SR . .
C4 C 0.0000 0.5778(3) 0.8910(2) 0.0525(14) Uani 1 2 d SU . .
H4 H 0.0000 0.5957 0.9132 0.063 Uiso 1 2 calc SR . .
C5 C 0.0000 0.4836(6) 0.9546(4) 0.0539(17) Uani 0.60 2 d SPU . .
C6 C 0.0000 0.4338(6) 0.9746(4) 0.0552(19) Uani 0.60 2 d SPU . .
C7 C 0.0000 0.3810(3) 0.9593(2) 0.0542(15) Uani 1 2 d SU . .
C8 C 0.0000 0.3767(3) 0.92169(18) 0.0431(13) Uani 1 2 d SU . .
H8 H 0.0000 0.3418 0.9108 0.052 Uiso 1 2 calc SR . .
C9 C 0.0000 0.4292(3) 0.85994(18) 0.0409(13) Uani 1 2 d SU . .
C10 C 0.0000 0.4927(3) 0.85528(18) 0.0412(12) Uani 1 2 d SU . .
C11 C 0.0000 0.5196(3) 0.8888(2) 0.0508(13) Uani 1 2 d SU . .
C12 C 0.0000 0.4766(3) 0.9169(2) 0.0543(13) Uani 1 2 d SU . .
C13 C 0.0000 0.4242(3) 0.9007(2) 0.0474(13) Uani 1 2 d SU . .
C14 C -0.0894(4) 0.4025(2) 0.84373(13) 0.0447(12) Uani 1 1 d U . .
H14A H -0.0878 0.4061 0.8180 0.067 Uiso 1 1 calc R . .
H14B H -0.1448 0.4209 0.8530 0.067 Uiso 1 1 calc R . .
H14C H -0.0915 0.3637 0.8501 0.067 Uiso 1 1 calc R . .
C15 C 0.0000 0.6159(3) 0.79183(18) 0.0347(14) Uani 1 2 d SU . .
C16 C 0.0000 0.3307(3) 0.9834(2) 0.0484(16) Uani 1 2 d SU . .
C17 C 0.0000 0.8287(3) 0.76007(19) 0.0375(15) Uani 1 2 d SU . .
C18 C 0.0000 0.8802(3) 0.78216(18) 0.0368(15) Uani 1 2 d SU . .
C19 C 0.0000 0.9324(3) 0.76653(19) 0.0412(16) Uani 1 2 d SU . .
H20 H 0.0000 0.9349 0.7416 0.049 Uiso 1 2 calc SR . .
C20 C 0.0000 0.9808(3) 0.78632(18) 0.0413(16) Uani 1 2 d SU . .
H21 H 0.0000 1.0154 0.7750 0.050 Uiso 1 2 calc SR . .
C21 C 0.0000 -0.1233(3) 0.8191(2) 0.0467(15) Uani 1 2 d SU . .
H18 H 0.0000 -0.1581 0.8302 0.056 Uiso 1 2 calc SR . .
C22 C 0.0000 -0.0753(3) 0.8401(2) 0.0486(14) Uani 1 2 d SU . .
C23 C 0.0000 -0.0232(3) 0.82366(19) 0.0436(14) Uani 1 2 d SU . .
C24 C 0.0000 0.0203(3) 0.8516(2) 0.0431(13) Uani 1 2 d SU . .
C25 C 0.0000 0.0778(3) 0.8497(2) 0.0414(13) Uani 1 2 d SU . .
H22 H 0.0000 0.0958 0.8275 0.050 Uiso 1 2 calc SR . .
C26 C 0.0000 0.1081(3) 0.88143(18) 0.0370(13) Uani 1 2 d SU . .
H23 H 0.0000 0.1468 0.8804 0.044 Uiso 1 2 calc SR . .
C27 C 0.0000 0.0824(3) 0.91444(19) 0.0403(14) Uani 1 2 d SU . .
C28 C 0.0000 0.0243(3) 0.9162(2) 0.0489(13) Uani 1 2 d SU . .
H25 H 0.0000 0.0065 0.9384 0.059 Uiso 1 2 calc SR . .
C29 C 0.0000 -0.0065(3) 0.8853(2) 0.0496(13) Uani 1 2 d SU . .
C30 C -0.0290(6) -0.0695(4) 0.8806(3) 0.0411(17) Uiso 0.50 1 d PU . .
C31 C 0.0000 0.1158(3) 0.9486(2) 0.0403(15) Uani 1 2 d SU . .
C32 C -0.0416(8) -0.1035(5) 0.9020(3) 0.0519(18) Uiso 0.50 1 d PU . .
C32A C -0.1250(8) -0.0892(5) 0.8921(3) 0.0506(18) Uiso 0.50 1 d PU . .
C33 C 0.3292(4) 0.2568(2) 1.20886(12) 0.0420(11) Uani 1 1 d U . .
H35 H 0.3436 0.2191 1.2109 0.050 Uiso 1 1 calc R . .
C34 C 0.3348(4) 0.3458(2) 1.21372(13) 0.0430(12) Uani 1 1 d U . .
H36 H 0.3541 0.3816 1.2199 0.052 Uiso 1 1 calc R . .
C35 C 0.2571(4) 0.3331(2) 1.19420(14) 0.0441(12) Uani 1 1 d U . .
H37 H 0.2138 0.3582 1.1845 0.053 Uiso 1 1 calc R . .
C36 C 0.1847(4) 0.2447(3) 1.17047(13) 0.0503(12) Uani 1 1 d U . .
H38A H 0.1210 0.2546 1.1781 0.060 Uiso 1 1 calc R . .
H38B H 0.1937 0.2053 1.1751 0.060 Uiso 1 1 calc R . .
C37 C 0.1945(4) 0.2556(2) 1.13022(13) 0.0458(11) Uani 1 1 d U . .
H39A H 0.1468 0.2341 1.1175 0.055 Uiso 1 1 calc R . .
H39B H 0.1822 0.2947 1.1256 0.055 Uiso 1 1 calc R . .
C38 C 0.2906(4) 0.2410(2) 1.11543(13) 0.0462(11) Uani 1 1 d U . .
H40A H 0.3007 0.2013 1.1185 0.055 Uiso 1 1 calc R . .
H40B H 0.3384 0.2602 1.1295 0.055 Uiso 1 1 calc R . .
C39 C 0.3051(4) 0.2553(2) 1.07597(13) 0.0471(12) Uani 1 1 d U . .
H41A H 0.2947 0.2949 1.0725 0.056 Uiso 1 1 calc R . .
H41B H 0.3702 0.2472 1.0693 0.056 Uiso 1 1 calc R . .
C40 C 0.1619(4) 0.2435(2) 1.03664(12) 0.0362(10) Uani 1 1 d U . .
H42 H 0.1401 0.2800 1.0385 0.043 Uiso 1 1 calc R . .
C41 C 0.1749(4) 0.1568(2) 1.02183(14) 0.0416(12) Uani 1 1 d U . .
H44 H 0.1630 0.1222 1.0115 0.050 Uiso 1 1 calc R . .
C42 C 0.2493(4) 0.1693(2) 1.04290(14) 0.0445(12) Uani 1 1 d U . .
H43 H 0.2976 0.1451 1.0497 0.053 Uiso 1 1 calc R . .
C43 C 0.2678(11) 1.0111(5) 0.0547(4) 0.196(5) Uani 1 1 d U . .
H43A H 0.2591 1.0418 0.0709 0.294 Uiso 1 1 calc R . .
H43B H 0.2167 1.0103 0.0376 0.294 Uiso 1 1 calc R . .
H43C H 0.3270 1.0153 0.0421 0.294 Uiso 1 1 calc R . .
C44 C 0.2521(9) 0.9491(5) 0.1134(3) 0.141(4) Uani 1 1 d U . .
H44A H 0.2450 0.9844 0.1252 0.212 Uiso 1 1 calc R . .
H44B H 0.3049 0.9294 0.1237 0.212 Uiso 1 1 calc R . .
H44C H 0.1952 0.9276 0.1165 0.212 Uiso 1 1 calc R . .
C45 C 0.2809(10) 0.9171(5) 0.0550(4) 0.135(4) Uani 1 1 d U . .
H45 H 0.2719 0.9212 0.0304 0.162 Uiso 1 1 calc R . .
C46 C 0.7505(7) 0.9871(5) 0.7825(3) 0.151(4) Uani 1 1 d U . .
H46A H 0.7504 1.0262 0.7772 0.227 Uiso 1 1 calc R . .
H46B H 0.8064 0.9778 0.7960 0.227 Uiso 1 1 calc R . .
H46C H 0.6951 0.9778 0.7963 0.227 Uiso 1 1 calc R . .
C47 C 0.7500 0.9038(5) 0.7500 0.121(5) Uani 1 2 d SU . .
N1 N 0.3809(3) 0.29737(15) 1.22297(10) 0.0345(9) Uani 1 1 d . . .
N2 N 0.2541(3) 0.27691(18) 1.19144(11) 0.0409(11) Uani 1 1 d . . .
N3 N 0.2410(3) 0.22416(17) 1.05250(10) 0.0361(10) Uani 1 1 d . . .
N4 N 0.1189(3) 0.20374(16) 1.01803(9) 0.0333(9) Uani 1 1 d . . .
N5 N 0.2689(7) 0.9580(4) 0.0755(2) 0.120(3) Uani 1 1 d . . .
N6 N 0.7500 0.9566(3) 0.7500 0.084(3) Uani 1 2 d S . .
O1 O 0.0000 0.66836(18) 0.79644(11) 0.0339(11) Uani 1 2 d S . .
O2 O 0.0000 0.5926(2) 0.76254(13) 0.0501(14) Uani 1 2 d S . .
O3 O 0.0000 0.28444(18) 0.96594(12) 0.0389(11) Uani 1 2 d S . .
O4 O 0.0000 0.3352(2) 1.01629(14) 0.074(2) Uani 1 2 d S . .
O5 O 0.0000 0.78301(18) 0.77753(12) 0.0397(12) Uani 1 2 d S . .
O6 O 0.0000 0.8319(2) 0.72733(13) 0.0613(17) Uani 1 2 d S . .
O7 O 0.0000 0.16888(18) 0.94500(12) 0.0365(11) Uani 1 2 d S . .
O8 O 0.0000 0.0926(2) 0.97851(13) 0.0461(13) Uani 1 2 d S . .
O9 O 0.3050(9) 0.8706(4) 0.0674(3) 0.233(5) Uani 1 1 d . . .
O10 O 0.7468(10) 0.8682(5) 0.7696(5) 0.155(9) Uani 0.50 1 d P . .
OW1 O 0.8985(10) 0.0000 0.0000 0.185(5) Uiso 1 2 d S . .
Zn1 Zn 0.0000 0.71230(3) 0.751862(19) 0.0319(2) Uani 1 2 d S . .
Zn2 Zn 0.0000 0.21190(3) 0.989681(18) 0.0289(2) Uani 1 2 d S . .
C5A C 0.058(2) 0.4792(11) 0.9534(7) 0.0466(18) Uani 0.20 1 d PU . .
C6A C 0.056(2) 0.4341(11) 0.9755(8) 0.047(2) Uani 0.20 1 d PU . .


_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
C1 C10 1.371(9) . ?
C1 C2 1.395(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.408(10) . ?
C2 C15 1.501(9) . ?
C3 C4 1.367(10) . ?
C3 H3 0.9300 . ?
C4 C11 1.401(10) . ?
C4 H4 0.9300 . ?
C5 C5A 0.83(3) . ?
C5 C5A 0.83(3) 11 ?
C5 C6 1.41(2) . ?
C5 C12 1.410(16) . ?
C5 C6A 1.62(3) . ?
C5 C6A 1.62(3) 11 ?
C6 C6A 0.78(3) . ?
C6 C6A 0.78(3) 11 ?
C6 C7 1.391(17) . ?
C6 C5A 1.58(3) 11 ?
C6 C5A 1.58(3) . ?
C7 C8 1.399(10) . ?
C7 C16 1.502(10) . ?
C7 C6A 1.61(3) . ?
C7 C6A 1.61(3) 11 ?
C8 C13 1.382(10) . ?
C8 H8 0.9300 . ?
C9 C13 1.518(10) . ?
C9 C10 1.533(9) . ?
C9 C14 1.536(6) . ?
C9 C14 1.536(6) 11 ?
C10 C11 1.403(10) . ?
C11 C12 1.468(10) . ?
C12 C13 1.393(10) . ?
C12 C5A 1.59(3) . ?
C12 C5A 1.59(3) 11 ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O2 1.223(8) . ?
C15 O1 1.271(7) . ?
C16 O4 1.226(8) . ?
C16 O3 1.286(9) . ?
C17 O6 1.219(8) . ?
C17 O5 1.273(8) . ?
C17 C18 1.485(9) . ?
C18 C21 1.377(10) 1_565 ?
C18 C19 1.379(9) . ?
C19 C20 1.375(10) . ?
C19 H20 0.9300 . ?
C20 C23 1.390(9) 1_565 ?
C20 H21 0.9300 . ?
C21 C18 1.377(10) 1_545 ?
C21 C22 1.391(10) . ?
C21 H18 0.9300 . ?
C22 C23 1.391(10) . ?
C22 C30 1.565(12) . ?
C22 C30 1.565(12) 11 ?
C23 C20 1.390(9) 1_545 ?
C23 C24 1.473(10) . ?
C24 C25 1.382(9) . ?
C24 C29 1.405(10) . ?
C25 C26 1.386(10) . ?
C25 H22 0.9300 . ?
C26 C27 1.373(10) . ?
C26 H23 0.9300 . ?
C27 C28 1.395(9) . ?
C27 C31 1.500(10) . ?
C28 C29 1.365(10) . ?
C28 H25 0.9300 . ?
C29 C30 1.576(12) . ?
C29 C30 1.576(11) 11 ?
C30 C30 0.818(18) 11 ?
C30 C32 1.153(14) . ?
C30 C32A 1.495(15) . ?
C30 C32 1.513(13) 11 ?
C31 O8 1.243(8) . ?
C31 O7 1.281(8) . ?
C32 C32 1.17(2) 11 ?
C32 C32A 1.278(15) . ?
C32 C30 1.513(14) 11 ?
C33 N1 1.323(6) . ?
C33 N2 1.330(7) . ?
C33 H35 0.9300 . ?
C34 C35 1.348(7) . ?
C34 N1 1.375(6) . ?
C34 H36 0.9300 . ?
C35 N2 1.353(7) . ?
C35 H37 0.9300 . ?
C36 N2 1.470(6) . ?
C36 C37 1.524(7) . ?
C36 H38A 0.9700 . ?
C36 H38B 0.9700 . ?
C37 C38 1.501(8) . ?
C37 H39A 0.9700 . ?
C37 H39B 0.9700 . ?
C38 C39 1.520(7) . ?
C38 H40A 0.9700 . ?
C38 H40B 0.9700 . ?
C39 N3 1.461(6) . ?
C39 H41A 0.9700 . ?
C39 H41B 0.9700 . ?
C40 N4 1.324(6) . ?
C40 N3 1.343(6) . ?
C40 H42 0.9300 . ?
C41 C42 1.342(7) . ?
C41 N4 1.382(6) . ?
C41 H44 0.9300 . ?
C42 N3 1.368(7) . ?
C42 H43 0.9300 . ?
C43 N5 1.491(14) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N5 1.444(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O9 1.253(14) . ?
C45 N5 1.254(12) . ?
C45 H45 0.9300 . ?
C46 N6 1.410(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O10 1.123(13) . ?
C47 O10 1.123(13) 4_656 ?
C47 N6 1.269(14) . ?
N1 Zn1 2.005(4) 6 ?
N4 Zn2 1.988(4) . ?
N6 C46 1.410(11) 4_656 ?
O1 Zn1 1.963(4) . ?
O3 Zn2 1.952(4) . ?
O5 Zn1 1.946(4) . ?
O7 Zn2 1.955(4) . ?
O10 O10 1.46(3) 4_656 ?
Zn1 N1 2.005(4) 12_565 ?
Zn1 N1 2.005(4) 6_554 ?
Zn2 N4 1.988(4) 11 ?
C5A C6A 1.36(4) . ?
C5A C5A 1.64(6) 11 ?
C6A C6A 1.57(6) 11 ?

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
C10 C1 C2 120.7(6) . . ?
C10 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 C15 120.9(6) . . ?
C3 C2 C15 120.7(6) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C11 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
C11 C4 H4 120.9 . . ?
C5A C5 C5A 164(5) . 11 ?
C5A C5 C6 85(2) . . ?
C5A C5 C6 85(2) 11 . ?
C5A C5 C12 86(3) . . ?
C5A C5 C12 86(3) 11 . ?
C6 C5 C12 115.0(12) . . ?
C5A C5 C6A 57(3) . . ?
C5A C5 C6A 114(3) 11 . ?
C6 C5 C6A 28.9(11) . . ?
C12 C5 C6A 112.8(13) . . ?
C5A C5 C6A 114(3) . 11 ?
C5A C5 C6A 57(3) 11 11 ?
C6 C5 C6A 28.9(11) . 11 ?
C12 C5 C6A 112.8(13) . 11 ?
C6A C5 C6A 58(2) . 11 ?
C6A C6 C6A 175(6) . 11 ?
C6A C6 C7 91(3) . . ?
C6A C6 C7 91(3) 11 . ?
C6A C6 C5 91(3) . . ?
C6A C6 C5 91(3) 11 . ?
C7 C6 C5 123.8(13) . . ?
C6A C6 C5A 122(3) . 11 ?
C6A C6 C5A 60(3) 11 11 ?
C7 C6 C5A 115.2(13) . 11 ?
C5 C6 C5A 31.5(11) . 11 ?
C6A C6 C5A 60(3) . . ?
C6A C6 C5A 122(3) 11 . ?
C7 C6 C5A 115.2(13) . . ?
C5 C6 C5A 31.5(11) . . ?
C5A C6 C5A 63(2) 11 . ?
C6 C7 C8 118.4(9) . . ?
C6 C7 C16 119.1(9) . . ?
C8 C7 C16 122.5(7) . . ?
C6 C7 C6A 29.1(11) . . ?
C8 C7 C6A 115.5(12) . . ?
C16 C7 C6A 114.2(11) . . ?
C6 C7 C6A 29.1(11) . 11 ?
C8 C7 C6A 115.5(11) . 11 ?
C16 C7 C6A 114.2(11) . 11 ?
C6A C7 C6A 58(2) . 11 ?
C13 C8 C7 120.2(7) . . ?
C13 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C13 C9 C10 101.0(5) . . ?
C13 C9 C14 111.0(4) . . ?
C10 C9 C14 111.7(4) . . ?
C13 C9 C14 111.0(4) . 11 ?
C10 C9 C14 111.7(4) . 11 ?
C14 C9 C14 110.1(6) . 11 ?
C1 C10 C11 119.7(7) . . ?
C1 C10 C9 129.4(6) . . ?
C11 C10 C9 110.9(6) . . ?
C4 C11 C10 120.8(7) . . ?
C4 C11 C12 131.3(7) . . ?
C10 C11 C12 107.9(7) . . ?
C13 C12 C5 122.6(8) . . ?
C13 C12 C11 109.0(7) . . ?
C5 C12 C11 128.4(9) . . ?
C13 C12 C5A 114.0(11) . . ?
C5 C12 C5A 31.3(11) . . ?
C11 C12 C5A 125.4(11) . . ?
C13 C12 C5A 114.0(11) . 11 ?
C5 C12 C5A 31.3(11) . 11 ?
C11 C12 C5A 125.4(11) . 11 ?
C5A C12 C5A 62(2) . 11 ?
C8 C13 C12 119.9(7) . . ?
C8 C13 C9 128.9(7) . . ?
C12 C13 C9 111.2(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 O1 124.9(6) . . ?
O2 C15 C2 119.8(6) . . ?
O1 C15 C2 115.3(6) . . ?
O4 C16 O3 125.3(7) . . ?
O4 C16 C7 121.6(7) . . ?
O3 C16 C7 113.0(6) . . ?
O6 C17 O5 124.3(6) . . ?
O6 C17 C18 119.9(6) . . ?
O5 C17 C18 115.8(6) . . ?
C21 C18 C19 118.4(6) 1_565 . ?
C21 C18 C17 120.0(6) 1_565 . ?
C19 C18 C17 121.6(6) . . ?
C20 C19 C18 122.8(7) . . ?
C20 C19 H20 118.6 . . ?
C18 C19 H20 118.6 . . ?
C19 C20 C23 118.4(6) . 1_565 ?
C19 C20 H21 120.8 . . ?
C23 C20 H21 120.8 1_565 . ?
C18 C21 C22 120.5(7) 1_545 . ?
C18 C21 H18 119.7 1_545 . ?
C22 C21 H18 119.7 . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 C30 127.7(7) . . ?
C23 C22 C30 110.1(6) . . ?
C21 C22 C30 127.7(7) . 11 ?
C23 C22 C30 110.1(6) . 11 ?
C30 C22 C30 30.3(7) . 11 ?
C20 C23 C22 120.0(7) 1_545 . ?
C20 C23 C24 130.9(7) 1_545 . ?
C22 C23 C24 109.0(6) . . ?
C25 C24 C29 120.2(7) . . ?
C25 C24 C23 132.1(7) . . ?
C29 C24 C23 107.7(6) . . ?
C24 C25 C26 118.6(7) . . ?
C24 C25 H22 120.7 . . ?
C26 C25 H22 120.7 . . ?
C27 C26 C25 121.6(6) . . ?
C27 C26 H23 119.2 . . ?
C25 C26 H23 119.2 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 C31 121.0(6) . . ?
C28 C27 C31 119.7(6) . . ?
C29 C28 C27 120.1(7) . . ?
C29 C28 H25 119.9 . . ?
C27 C28 H25 119.9 . . ?
C28 C29 C24 120.0(7) . . ?
C28 C29 C30 127.7(7) . . ?
C24 C29 C30 110.0(7) . . ?
C28 C29 C30 127.7(7) . 11 ?
C24 C29 C30 110.0(7) . 11 ?
C30 C29 C30 30.1(7) . 11 ?
C30 C30 C32 98.8(7) 11 . ?
C30 C30 C32A 154.8(6) 11 . ?
C32 C30 C32A 55.9(8) . . ?
C30 C30 C32 48.9(5) 11 11 ?
C32 C30 C32 49.9(10) . 11 ?
C32A C30 C32 105.9(8) . 11 ?
C30 C30 C22 74.9(3) 11 . ?
C32 C30 C22 129.8(10) . . ?
C32A C30 C22 118.9(8) . . ?
C32 C30 C22 106.6(7) 11 . ?
C30 C30 C29 75.0(3) 11 . ?
C32 C30 C29 130.1(10) . . ?
C32A C30 C29 120.4(8) . . ?
C32 C30 C29 106.8(7) 11 . ?
C22 C30 C29 97.0(6) . . ?
O8 C31 O7 122.5(6) . . ?
O8 C31 C27 121.2(6) . . ?
O7 C31 C27 116.3(6) . . ?
C30 C32 C32 81.2(7) . 11 ?
C30 C32 C32A 75.7(9) . . ?
C32 C32 C32A 156.8(7) 11 . ?
C30 C32 C30 32.3(8) . 11 ?
C32 C32 C30 48.9(5) 11 11 ?
C32A C32 C30 108.0(10) . 11 ?
C32 C32A C30 48.4(7) . . ?
N1 C33 N2 111.3(5) . . ?
N1 C33 H35 124.3 . . ?
N2 C33 H35 124.3 . . ?
C35 C34 N1 109.1(5) . . ?
C35 C34 H36 125.5 . . ?
N1 C34 H36 125.5 . . ?
C34 C35 N2 106.9(5) . . ?
C34 C35 H37 126.5 . . ?
N2 C35 H37 126.5 . . ?
N2 C36 C37 111.7(4) . . ?
N2 C36 H38A 109.3 . . ?
C37 C36 H38A 109.3 . . ?
N2 C36 H38B 109.3 . . ?
C37 C36 H38B 109.3 . . ?
H38A C36 H38B 107.9 . . ?
C38 C37 C36 113.7(5) . . ?
C38 C37 H39A 108.8 . . ?
C36 C37 H39A 108.8 . . ?
C38 C37 H39B 108.8 . . ?
C36 C37 H39B 108.8 . . ?
H39A C37 H39B 107.7 . . ?
C37 C38 C39 115.0(5) . . ?
C37 C38 H40A 108.5 . . ?
C39 C38 H40A 108.5 . . ?
C37 C38 H40B 108.5 . . ?
C39 C38 H40B 108.5 . . ?
H40A C38 H40B 107.5 . . ?
N3 C39 C38 112.1(4) . . ?
N3 C39 H41A 109.2 . . ?
C38 C39 H41A 109.2 . . ?
N3 C39 H41B 109.2 . . ?
C38 C39 H41B 109.2 . . ?
H41A C39 H41B 107.9 . . ?
N4 C40 N3 111.1(4) . . ?
N4 C40 H42 124.5 . . ?
N3 C40 H42 124.5 . . ?
C42 C41 N4 108.8(5) . . ?
C42 C41 H44 125.6 . . ?
N4 C41 H44 125.6 . . ?
C41 C42 N3 107.5(5) . . ?
C41 C42 H43 126.3 . . ?
N3 C42 H43 126.3 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 N5 120.7(13) . . ?
O9 C45 H45 119.6 . . ?
N5 C45 H45 119.6 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 O10 81(2) . 4_656 ?
O10 C47 N6 139.5(10) . . ?
O10 C47 N6 139.5(10) 4_656 . ?
C33 N1 C34 105.2(5) . . ?
C33 N1 Zn1 126.0(4) . 6 ?
C34 N1 Zn1 128.8(3) . 6 ?
C33 N2 C35 107.4(4) . . ?
C33 N2 C36 126.6(5) . . ?
C35 N2 C36 125.8(5) . . ?
C40 N3 C42 106.8(4) . . ?
C40 N3 C39 126.7(5) . . ?
C42 N3 C39 126.5(4) . . ?
C40 N4 C41 105.8(4) . . ?
C40 N4 Zn2 126.2(3) . . ?
C41 N4 Zn2 128.0(3) . . ?
C45 N5 C44 119.9(10) . . ?
C45 N5 C43 110.9(11) . . ?
C44 N5 C43 129.1(10) . . ?
C47 N6 C46 121.2(6) . 4_656 ?
C47 N6 C46 121.2(6) . . ?
C46 N6 C46 117.6(12) 4_656 . ?
C15 O1 Zn1 114.7(4) . . ?
C16 O3 Zn2 122.8(5) . . ?
C17 O5 Zn1 120.0(4) . . ?
C31 O7 Zn2 115.9(4) . . ?
C47 O10 O10 49.5(10) . 4_656 ?
O5 Zn1 O1 93.15(18) . . ?
O5 Zn1 N1 111.29(12) . 12_565 ?
O1 Zn1 N1 112.91(12) . 12_565 ?
O5 Zn1 N1 111.29(13) . 6_554 ?
O1 Zn1 N1 112.91(12) . 6_554 ?
N1 Zn1 N1 113.6(2) 12_565 6_554 ?
O3 Zn2 O7 95.01(19) . . ?
O3 Zn2 N4 109.11(13) . . ?
O7 Zn2 N4 113.45(12) . . ?
O3 Zn2 N4 109.11(12) . 11 ?
O7 Zn2 N4 113.45(13) . 11 ?
N4 Zn2 N4 114.8(2) . 11 ?
C5 C5A C6A 93(3) . . ?
C5 C5A C6 63(2) . . ?
C6A C5A C6 29.9(15) . . ?
C5 C5A C12 62(2) . . ?
C6A C5A C12 118(2) . . ?
C6 C5A C12 97.6(17) . . ?
C5 C5A C5A 8(2) . 11 ?
C6A C5A C5A 88.5(19) . 11 ?
C6 C5A C5A 58.7(11) . 11 ?
C12 C5A C5A 58.9(11) . 11 ?
C6 C6A C5A 90(3) . . ?
C6 C6A C6A 2(3) . 11 ?
C5A C6A C6A 91.5(19) . 11 ?
C6 C6A C7 60(2) . . ?
C5A C6A C7 115(2) . . ?
C6A C6A C7 60.9(11) 11 . ?
C6 C6A C5 60(3) . . ?
C5A C6A C5 30.6(15) . . ?
C6A C6A C5 61.1(11) 11 . ?
C7 C6A C5 99.5(17) . . ?

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
C10 C1 C2 C3 0.000(4) . . . . ?
C10 C1 C2 C15 180.000(3) . . . . ?
C1 C2 C3 C4 0.000(5) . . . . ?
C15 C2 C3 C4 180.000(4) . . . . ?
C2 C3 C4 C11 0.000(5) . . . . ?
C5A C5 C6 C6A 9(4) . . . . ?
C5A C5 C6 C6A 176(4) 11 . . . ?
C12 C5 C6 C6A 92(3) . . . . ?
C6A C5 C6 C6A -175(6) 11 . . . ?
C5A C5 C6 C6A -176(4) . . . 11 ?
C5A C5 C6 C6A -9(4) 11 . . 11 ?
C12 C5 C6 C6A -92(3) . . . 11 ?
C6A C5 C6 C6A 175(6) . . . 11 ?
C5A C5 C6 C7 -84(2) . . . . ?
C5A C5 C6 C7 84(2) 11 . . . ?
C12 C5 C6 C7 0.000(8) . . . . ?
C6A C5 C6 C7 -92(3) . . . . ?
C6A C5 C6 C7 92(3) 11 . . . ?
C5A C5 C6 C5A -167(5) . . . 11 ?
C12 C5 C6 C5A -84(2) . . . 11 ?
C6A C5 C6 C5A -176(4) . . . 11 ?
C6A C5 C6 C5A 9(4) 11 . . 11 ?
C5A C5 C6 C5A 167(5) 11 . . . ?
C12 C5 C6 C5A 84(2) . . . . ?
C6A C5 C6 C5A -9(4) . . . . ?
C6A C5 C6 C5A 176(4) 11 . . . ?
C6A C6 C7 C8 -92(3) . . . . ?
C6A C6 C7 C8 92(3) 11 . . . ?
C5 C6 C7 C8 0.000(7) . . . . ?
C5A C6 C7 C8 35.1(13) 11 . . . ?
C5A C6 C7 C8 -35.1(13) . . . . ?
C6A C6 C7 C16 88(3) . . . . ?
C6A C6 C7 C16 -88(3) 11 . . . ?
C5 C6 C7 C16 180.000(6) . . . . ?
C5A C6 C7 C16 -144.9(13) 11 . . . ?
C5A C6 C7 C16 144.9(13) . . . . ?
C6A C6 C7 C6A -176(6) 11 . . . ?
C5 C6 C7 C6A 92(3) . . . . ?
C5A C6 C7 C6A 127(4) 11 . . . ?
C5A C6 C7 C6A 57(3) . . . . ?
C6A C6 C7 C6A 176(6) . . . 11 ?
C5 C6 C7 C6A -92(3) . . . 11 ?
C5A C6 C7 C6A -57(3) 11 . . 11 ?
C5A C6 C7 C6A -127(4) . . . 11 ?
C6 C7 C8 C13 0.000(4) . . . . ?
C16 C7 C8 C13 180.000(3) . . . . ?
C6A C7 C8 C13 -32.6(12) . . . . ?
C6A C7 C8 C13 32.6(12) 11 . . . ?
C2 C1 C10 C11 0.000(4) . . . . ?
C2 C1 C10 C9 180.000(3) . . . . ?
C13 C9 C10 C1 180.000(4) . . . . ?
C14 C9 C10 C1 -62.0(4) . . . . ?
C14 C9 C10 C1 62.0(4) 11 . . . ?
C13 C9 C10 C11 0.000(3) . . . . ?
C14 C9 C10 C11 118.0(4) . . . . ?
C14 C9 C10 C11 -118.0(4) 11 . . . ?
C3 C4 C11 C10 0.000(4) . . . . ?
C3 C4 C11 C12 180.000(4) . . . . ?
C1 C10 C11 C4 0.000(4) . . . . ?
C9 C10 C11 C4 180.000(4) . . . . ?
C1 C10 C11 C12 180.000(4) . . . . ?
C9 C10 C11 C12 0.000(4) . . . . ?
C5A C5 C12 C13 83(2) . . . . ?
C5A C5 C12 C13 -83(2) 11 . . . ?
C6 C5 C12 C13 0.000(6) . . . . ?
C6A C5 C12 C13 31.6(12) . . . . ?
C6A C5 C12 C13 -31.6(12) 11 . . . ?
C5A C5 C12 C11 -97(2) . . . . ?
C5A C5 C12 C11 97(2) 11 . . . ?
C6 C5 C12 C11 180.000(6) . . . . ?
C6A C5 C12 C11 -148.4(12) . . . . ?
C6A C5 C12 C11 148.4(12) 11 . . . ?
C5A C5 C12 C5A -166(5) 11 . . . ?
C6 C5 C12 C5A -83(2) . . . . ?
C6A C5 C12 C5A -51(2) . . . . ?
C6A C5 C12 C5A -115(3) 11 . . . ?
C5A C5 C12 C5A 166(5) . . . 11 ?
C6 C5 C12 C5A 83(2) . . . 11 ?
C6A C5 C12 C5A 115(3) . . . 11 ?
C6A C5 C12 C5A 51(2) 11 . . 11 ?
C4 C11 C12 C13 180.000(4) . . . . ?
C10 C11 C12 C13 0.000(4) . . . . ?
C4 C11 C12 C5 0.000(8) . . . . ?
C10 C11 C12 C5 180.000(7) . . . . ?
C4 C11 C12 C5A -39.3(13) . . . . ?
C10 C11 C12 C5A 140.7(13) . . . . ?
C4 C11 C12 C5A 39.3(14) . . . 11 ?
C10 C11 C12 C5A -140.7(14) . . . 11 ?
C7 C8 C13 C12 0.000(5) . . . . ?
C7 C8 C13 C9 180.000(4) . . . . ?
C5 C12 C13 C8 0.000(5) . . . . ?
C11 C12 C13 C8 180.000(3) . . . . ?
C5A C12 C13 C8 34.4(12) . . . . ?
C5A C12 C13 C8 -34.4(12) 11 . . . ?
C5 C12 C13 C9 180.000(4) . . . . ?
C11 C12 C13 C9 0.000(3) . . . . ?
C5A C12 C13 C9 -145.6(12) . . . . ?
C5A C12 C13 C9 145.6(12) 11 . . . ?
C10 C9 C13 C8 180.000(4) . . . . ?
C14 C9 C13 C8 61.4(4) . . . . ?
C14 C9 C13 C8 -61.4(4) 11 . . . ?
C10 C9 C13 C12 0.000(3) . . . . ?
C14 C9 C13 C12 -118.6(4) . . . . ?
C14 C9 C13 C12 118.6(4) 11 . . . ?
C1 C2 C15 O2 0.000(4) . . . . ?
C3 C2 C15 O2 180.000(3) . . . . ?
C1 C2 C15 O1 180.000(3) . . . . ?
C3 C2 C15 O1 0.000(3) . . . . ?
C6 C7 C16 O4 0.000(4) . . . . ?
C8 C7 C16 O4 180.000(4) . . . . ?
C6A C7 C16 O4 32.2(12) . . . . ?
C6A C7 C16 O4 -32.2(12) 11 . . . ?
C6 C7 C16 O3 180.000(3) . . . . ?
C8 C7 C16 O3 0.000(4) . . . . ?
C6A C7 C16 O3 -147.8(12) . . . . ?
C6A C7 C16 O3 147.8(12) 11 . . . ?
O6 C17 C18 C21 180.000(4) . . . 1_565 ?
O5 C17 C18 C21 0.000(5) . . . 1_565 ?
O6 C17 C18 C19 0.000(5) . . . . ?
O5 C17 C18 C19 180.000(4) . . . . ?
C21 C18 C19 C20 0.000(5) 1_565 . . . ?
C17 C18 C19 C20 180.000(4) . . . . ?
C18 C19 C20 C23 0.000(5) . . . 1_565 ?
C18 C21 C22 C23 0.000(3) 1_545 . . . ?
C18 C21 C22 C30 160.7(5) 1_545 . . . ?
C18 C21 C22 C30 -160.7(5) 1_545 . . 11 ?
C21 C22 C23 C20 0.000(3) . . . 1_545 ?
C30 C22 C23 C20 -163.9(4) . . . 1_545 ?
C30 C22 C23 C20 163.9(4) 11 . . 1_545 ?
C21 C22 C23 C24 180.000(2) . . . . ?
C30 C22 C23 C24 16.1(4) . . . . ?
C30 C22 C23 C24 -16.1(4) 11 . . . ?
C20 C23 C24 C25 0.000(4) 1_545 . . . ?
C22 C23 C24 C25 180.000(3) . . . . ?
C20 C23 C24 C29 180.000(3) 1_545 . . . ?
C22 C23 C24 C29 0.000(3) . . . . ?
C29 C24 C25 C26 0.000(3) . . . . ?
C23 C24 C25 C26 180.000(3) . . . . ?
C24 C25 C26 C27 0.000(3) . . . . ?
C25 C26 C27 C28 0.000(3) . . . . ?
C25 C26 C27 C31 180.000(3) . . . . ?
C26 C27 C28 C29 0.000(4) . . . . ?
C31 C27 C28 C29 180.000(3) . . . . ?
C27 C28 C29 C24 0.000(4) . . . . ?
C27 C28 C29 C30 -160.9(5) . . . . ?
C27 C28 C29 C30 160.9(5) . . . 11 ?
C25 C24 C29 C28 0.000(3) . . . . ?
C23 C24 C29 C28 180.000(3) . . . . ?
C25 C24 C29 C30 164.0(4) . . . . ?
C23 C24 C29 C30 -16.0(4) . . . . ?
C25 C24 C29 C30 -164.0(4) . . . 11 ?
C23 C24 C29 C30 16.0(4) . . . 11 ?
C21 C22 C30 C30 102.1(4) . . . 11 ?
C23 C22 C30 C30 -95.7(3) . . . 11 ?
C21 C22 C30 C32 13.1(14) . . . . ?
C23 C22 C30 C32 175.4(11) . . . . ?
C30 C22 C30 C32 -88.9(12) 11 . . . ?
C21 C22 C30 C32A -55.0(10) . . . . ?
C23 C22 C30 C32A 107.2(8) . . . . ?
C30 C22 C30 C32A -157.1(7) 11 . . . ?
C21 C22 C30 C32 64.4(8) . . . 11 ?
C23 C22 C30 C32 -133.3(6) . . . 11 ?
C30 C22 C30 C32 -37.7(7) 11 . . 11 ?
C21 C22 C30 C29 174.4(3) . . . . ?
C23 C22 C30 C29 -23.4(5) . . . . ?
C30 C22 C30 C29 72.3(4) 11 . . . ?
C28 C29 C30 C30 -102.0(4) . . . 11 ?
C24 C29 C30 C30 95.6(2) . . . 11 ?
C28 C29 C30 C32 -13.0(14) . . . . ?
C24 C29 C30 C32 -175.4(11) . . . . ?
C30 C29 C30 C32 89.0(12) 11 . . . ?
C28 C29 C30 C32A 56.2(10) . . . . ?
C24 C29 C30 C32A -106.2(8) . . . . ?
C30 C29 C30 C32A 158.2(8) 11 . . . ?
C28 C29 C30 C32 -64.4(8) . . . 11 ?
C24 C29 C30 C32 133.2(6) . . . 11 ?
C30 C29 C30 C32 37.6(7) 11 . . 11 ?
C28 C29 C30 C22 -174.2(3) . . . . ?
C24 C29 C30 C22 23.4(5) . . . . ?
C30 C29 C30 C22 -72.2(4) 11 . . . ?
C26 C27 C31 O8 180.000(3) . . . . ?
C28 C27 C31 O8 0.000(3) . . . . ?
C26 C27 C31 O7 0.000(3) . . . . ?
C28 C27 C31 O7 180.000(2) . . . . ?
C30 C30 C32 C32 0.000(7) 11 . . 11 ?
C32A C30 C32 C32 178.9(7) . . . 11 ?
C22 C30 C32 C32 77.6(9) . . . 11 ?
C29 C30 C32 C32 -77.7(9) . . . 11 ?
C30 C30 C32 C32A -178.9(7) 11 . . . ?
C32 C30 C32 C32A -178.9(7) 11 . . . ?
C22 C30 C32 C32A -101.3(12) . . . . ?
C29 C30 C32 C32A 103.3(12) . . . . ?
C32A C30 C32 C30 178.9(7) . . . 11 ?
C32 C30 C32 C30 0.000(12) 11 . . 11 ?
C22 C30 C32 C30 77.6(9) . . . 11 ?
C29 C30 C32 C30 -77.7(9) . . . 11 ?
C32 C32 C32A C30 -2.7(17) 11 . . . ?
C30 C32 C32A C30 -0.6(4) 11 . . . ?
C30 C30 C32A C32 2.4(15) 11 . . . ?
C32 C30 C32A C32 0.8(5) 11 . . . ?
C22 C30 C32A C32 120.6(12) . . . . ?
C29 C30 C32A C32 -120.3(12) . . . . ?
N1 C34 C35 N2 0.4(6) . . . . ?
N2 C36 C37 C38 59.6(6) . . . . ?
C36 C37 C38 C39 -175.7(5) . . . . ?
C37 C38 C39 N3 -63.3(6) . . . . ?
N4 C41 C42 N3 -0.1(6) . . . . ?
N2 C33 N1 C34 0.0(5) . . . . ?
N2 C33 N1 Zn1 179.6(3) . . . 6 ?
C35 C34 N1 C33 -0.3(6) . . . . ?
C35 C34 N1 Zn1 -179.8(3) . . . 6 ?
N1 C33 N2 C35 0.2(6) . . . . ?
N1 C33 N2 C36 175.6(4) . . . . ?
C34 C35 N2 C33 -0.4(6) . . . . ?
C34 C35 N2 C36 -175.8(5) . . . . ?
C37 C36 N2 C33 -109.3(6) . . . . ?
C37 C36 N2 C35 65.3(7) . . . . ?
N4 C40 N3 C42 1.0(5) . . . . ?
N4 C40 N3 C39 -178.1(4) . . . . ?
C41 C42 N3 C40 -0.5(6) . . . . ?
C41 C42 N3 C39 178.6(4) . . . . ?
C38 C39 N3 C40 102.8(6) . . . . ?
C38 C39 N3 C42 -76.1(6) . . . . ?
N3 C40 N4 C41 -1.1(5) . . . . ?
N3 C40 N4 Zn2 -179.6(3) . . . . ?
C42 C41 N4 C40 0.7(6) . . . . ?
C42 C41 N4 Zn2 179.2(3) . . . . ?
O9 C45 N5 C44 -20(2) . . . . ?
O9 C45 N5 C43 164.0(14) . . . . ?
O10 C47 N6 C46 -176.1(13) . . . 4_656 ?
O10 C47 N6 C46 3.9(13) 4_656 . . 4_656 ?
O10 C47 N6 C46 3.9(13) . . . . ?
O10 C47 N6 C46 -176.1(13) 4_656 . . . ?
O2 C15 O1 Zn1 0.000(3) . . . . ?
C2 C15 O1 Zn1 180.000(2) . . . . ?
O4 C16 O3 Zn2 0.000(4) . . . . ?
C7 C16 O3 Zn2 180.000(2) . . . . ?
O6 C17 O5 Zn1 0.000(4) . . . . ?
C18 C17 O5 Zn1 180.000(2) . . . . ?
O8 C31 O7 Zn2 0.000(3) . . . . ?
C27 C31 O7 Zn2 180.000(2) . . . . ?
N6 C47 O10 O10 180.000(18) . . . 4_656 ?
C17 O5 Zn1 O1 180.000(2) . . . . ?
C17 O5 Zn1 N1 -63.90(13) . . . 12_565 ?
C17 O5 Zn1 N1 63.90(13) . . . 6_554 ?
C15 O1 Zn1 O5 180.000(2) . . . . ?
C15 O1 Zn1 N1 65.29(13) . . . 12_565 ?
C15 O1 Zn1 N1 -65.29(13) . . . 6_554 ?
C16 O3 Zn2 O7 180.000(2) . . . . ?
C16 O3 Zn2 N4 -63.06(12) . . . . ?
C16 O3 Zn2 N4 63.06(12) . . . 11 ?
C31 O7 Zn2 O3 180.000(2) . . . . ?
C31 O7 Zn2 N4 66.66(13) . . . . ?
C31 O7 Zn2 N4 -66.66(13) . . . 11 ?
C40 N4 Zn2 O3 38.1(4) . . . . ?
C41 N4 Zn2 O3 -140.1(4) . . . . ?
C40 N4 Zn2 O7 142.7(4) . . . . ?
C41 N4 Zn2 O7 -35.6(4) . . . . ?
C40 N4 Zn2 N4 -84.7(4) . . . 11 ?
C41 N4 Zn2 N4 97.1(4) . . . 11 ?
C5A C5 C5A C6A -59(19) 11 . . . ?
C6 C5 C5A C6A -5(2) . . . . ?
C12 C5 C5A C6A -120.5(19) . . . . ?
C6A C5 C5A C6A -7(3) 11 . . . ?
C5A C5 C5A C6 -54(18) 11 . . . ?
C12 C5 C5A C6 -115.5(11) . . . . ?
C6A C5 C5A C6 5(2) . . . . ?
C6A C5 C5A C6 -2(2) 11 . . . ?
C5A C5 C5A C12 61(18) 11 . . . ?
C6 C5 C5A C12 115.5(11) . . . . ?
C6A C5 C5A C12 120.5(19) . . . . ?
C6A C5 C5A C12 113(2) 11 . . . ?
C6 C5 C5A C5A 54(18) . . . 11 ?
C12 C5 C5A C5A -61(18) . . . 11 ?
C6A C5 C5A C5A 59(19) . . . 11 ?
C6A C5 C5A C5A 52(17) 11 . . 11 ?
C6A C6 C5A C5 -170(4) . . . . ?
C6A C6 C5A C5 5(4) 11 . . . ?
C7 C6 C5A C5 114(2) . . . . ?
C5A C6 C5A C5 7(3) 11 . . . ?
C6A C6 C5A C6A 175(7) 11 . . . ?
C7 C6 C5A C6A -76(3) . . . . ?
C5 C6 C5A C6A 170(4) . . . . ?
C5A C6 C5A C6A 177(3) 11 . . . ?
C6A C6 C5A C12 136(3) . . . . ?
C6A C6 C5A C12 -49(4) 11 . . . ?
C7 C6 C5A C12 60.3(16) . . . . ?
C5 C6 C5A C12 -54(2) . . . . ?
C5A C6 C5A C12 -46.3(17) 11 . . . ?
C6A C6 C5A C5A -177(3) . . . 11 ?
C6A C6 C5A C5A -3(3) 11 . . 11 ?
C7 C6 C5A C5A 106.6(12) . . . 11 ?
C5 C6 C5A C5A -7(3) . . . 11 ?
C13 C12 C5A C5 -114(2) . . . . ?
C11 C12 C5A C5 107(2) . . . . ?
C5A C12 C5A C5 -8(3) 11 . . . ?
C13 C12 C5A C6A -36(3) . . . . ?
C5 C12 C5A C6A 77(3) . . . . ?
C11 C12 C5A C6A -175.4(19) . . . . ?
C5A C12 C5A C6A 69(3) 11 . . . ?
C13 C12 C5A C6 -59.4(16) . . . . ?
C5 C12 C5A C6 54(2) . . . . ?
C11 C12 C5A C6 161.6(8) . . . . ?
C5A C12 C5A C6 46.2(17) 11 . . . ?
C13 C12 C5A C5A -105.6(9) . . . 11 ?
C5 C12 C5A C5A 8(3) . . . 11 ?
C11 C12 C5A C5A 115.4(12) . . . 11 ?
C6A C6 C6A C5A -116(65) 11 . . . ?
C7 C6 C6A C5A 118.6(17) . . . . ?
C5 C6 C6A C5A -5(2) . . . . ?
C5A C6 C6A C5A -3(3) 11 . . . ?
C7 C6 C6A C6A -126(65) . . . 11 ?
C5 C6 C6A C6A 111(65) . . . 11 ?
C5A C6 C6A C6A 113(66) 11 . . 11 ?
C5A C6 C6A C6A 116(65) . . . 11 ?
C6A C6 C6A C7 126(66) 11 . . . ?
C5 C6 C6A C7 -123.8(14) . . . . ?
C5A C6 C6A C7 -121(3) 11 . . . ?
C5A C6 C6A C7 -118.6(17) . . . . ?
C6A C6 C6A C5 -111(65) 11 . . . ?
C7 C6 C6A C5 123.8(14) . . . . ?
C5A C6 C6A C5 3(2) 11 . . . ?
C5A C6 C6A C5 5(2) . . . . ?
C5 C5A C6A C6 9(4) . . . . ?
C12 C5A C6A C6 -51(4) . . . . ?
C5A C5A C6A C6 2(3) 11 . . . ?
C5 C5A C6A C6A 7(3) . . . 11 ?
C6 C5A C6A C6A -2(3) . . . 11 ?
C12 C5A C6A C6A -53(2) . . . 11 ?
C5A C5A C6A C6A 0.000(10) 11 . . 11 ?
C5 C5A C6A C7 65(3) . . . . ?
C6 C5A C6A C7 56(3) . . . . ?
C12 C5A C6A C7 5(3) . . . . ?
C5A C5A C6A C7 58.5(19) 11 . . . ?
C6 C5A C6A C5 -9(4) . . . . ?
C12 C5A C6A C5 -60(3) . . . . ?
C5A C5A C6A C5 -7(3) 11 . . . ?
C8 C7 C6A C6 103(3) . . . . ?
C16 C7 C6A C6 -107(3) . . . . ?
C6A C7 C6A C6 -2(3) 11 . . . ?
C6 C7 C6A C5A -75(3) . . . . ?
C8 C7 C6A C5A 28(3) . . . . ?
C16 C7 C6A C5A 178(2) . . . . ?
C6A C7 C6A C5A -77(3) 11 . . . ?
C6 C7 C6A C6A 2(3) . . . 11 ?
C8 C7 C6A C6A 105.4(9) . . . 11 ?
C16 C7 C6A C6A -104.5(9) . . . 11 ?
C6 C7 C6A C5 -47(2) . . . . ?
C8 C7 C6A C5 56.1(17) . . . . ?
C16 C7 C6A C5 -153.7(10) . . . . ?
C6A C7 C6A C5 -49.3(17) 11 . . . ?
C5A C5 C6A C6 -170(5) . . . . ?
C5A C5 C6A C6 -4(4) 11 . . . ?
C12 C5 C6A C6 -101(3) . . . . ?
C6A C5 C6A C6 3(3) 11 . . . ?
C5A C5 C6A C5A 165(6) 11 . . . ?
C6 C5 C6A C5A 170(5) . . . . ?
C12 C5 C6A C5A 69(3) . . . . ?
C6A C5 C6A C5A 172(3) 11 . . . ?
C5A C5 C6A C6A -172(3) . . . 11 ?
C5A C5 C6A C6A -7(3) 11 . . 11 ?
C6 C5 C6A C6A -3(3) . . . 11 ?
C12 C5 C6A C6A -103.4(10) . . . 11 ?
C5A C5 C6A C7 -123(3) . . . . ?
C5A C5 C6A C7 42(3) 11 . . . ?
C6 C5 C6A C7 47(2) . . . . ?
C12 C5 C6A C7 -54.3(17) . . . . ?
C6A C5 C6A C7 49.1(17) 11 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 994123'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C22 H19 N2 O4 Zn'
_chemical_formula_sum            'C22 H19 N2 O4 Zn'
_chemical_formula_weight         440.76

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           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.096(12)
_cell_length_b                   10.897(6)
_cell_length_c                   18.875(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4339(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4008
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21479
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.45
_reflns_number_total             4008
_reflns_number_gt                2170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0696P)²+4.6214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4008
_refine_ls_number_parameters     283
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2104(3) 0.7017(6) 0.6518(3) 0.0466(13) Uani 1 1 d U . .
H1 H 0.1806 0.7553 0.6707 0.031(14) Uiso 1 1 calc R . .
C2 C 0.2065(3) 0.6680(6) 0.5812(3) 0.0448(13) Uani 1 1 d U . .
C3 C 0.2517(3) 0.5883(6) 0.5532(3) 0.0470(13) Uani 1 1 d U . .
H3 H 0.2496 0.5667 0.5056 0.06(2) Uiso 1 1 calc R . .
C4 C 0.2994(3) 0.5409(6) 0.5949(3) 0.0467(13) Uani 1 1 d U . .
H4 H 0.3292 0.4873 0.5759 0.046(17) Uiso 1 1 calc R . .
C5 C 0.3939(3) 0.4516(6) 0.7226(3) 0.0432(13) Uani 1 1 d U . .
H5 H 0.4064 0.4134 0.6808 0.044(17) Uiso 1 1 calc R . .
C6 C 0.4242(3) 0.4264(6) 0.7859(3) 0.0444(14) Uani 1 1 d U . .
H6 H 0.4572 0.3698 0.7864 0.051(18) Uiso 1 1 calc R . .
C7 C 0.4067(3) 0.4831(6) 0.8487(3) 0.0409(13) Uani 1 1 d U . .
C8 C 0.3574(3) 0.5702(6) 0.8487(3) 0.0450(13) Uani 1 1 d U . .
H8 H 0.3461 0.6109 0.8901 0.031(14) Uiso 1 1 calc R . .
C9 C 0.2720(3) 0.6832(6) 0.7720(3) 0.0456(13) Uani 1 1 d U . .
C10 C 0.2585(3) 0.6564(6) 0.6946(3) 0.0450(12) Uani 1 1 d U . .
C11 C 0.3022(3) 0.5749(6) 0.6660(3) 0.0423(12) Uani 1 1 d U . .
C12 C 0.3441(3) 0.5356(6) 0.7229(3) 0.0421(12) Uani 1 1 d U . .
C13 C 0.3265(3) 0.5937(6) 0.7859(3) 0.0426(12) Uani 1 1 d U . .
C14 C 0.2951(4) 0.8158(6) 0.7808(4) 0.068(2) Uani 1 1 d U . .
H14A H 0.3035 0.8317 0.8300 0.08(2) Uiso 1 1 calc R . .
H14B H 0.2630 0.8712 0.7642 0.09(2) Uiso 1 1 calc R . .
H14C H 0.3332 0.8276 0.7539 0.031(16) Uiso 1 1 calc R . .
C15 C 0.2155(3) 0.6604(7) 0.8208(4) 0.0652(19) Uani 1 1 d U . .
H15A H 0.2272 0.6791 0.8687 0.10(3) Uiso 1 1 calc R . .
H15B H 0.2030 0.5758 0.8177 0.05(2) Uiso 1 1 calc R . .
H15C H 0.1808 0.7118 0.8067 0.12(3) Uiso 1 1 calc R . .
C16 C 0.1535(3) 0.7140(6) 0.5348(4) 0.0515(14) Uani 1 1 d U . .
C17 C -0.0589(3) 0.9537(6) 0.5846(4) 0.0474(17) Uani 1 1 d . . .
C18 C -0.0673(5) 0.7050(10) 0.4364(5) 0.106(2) Uani 1 1 d U . .
H18 H -0.0985 0.7592 0.4516 0.127 Uiso 1 1 calc R . .
C19 C -0.0773(6) 0.6009(11) 0.4013(6) 0.116(2) Uani 1 1 d U . .
H19 H -0.1167 0.5692 0.3888 0.139 Uiso 1 1 calc R . .
C20 C 0.0224(5) 0.6218(9) 0.4160(5) 0.094(2) Uani 1 1 d U . .
H20 H 0.0657 0.6056 0.4150 0.113 Uiso 1 1 calc R . .
C21 C -0.0036(5) 0.4304(11) 0.3503(6) 0.125(2) Uani 1 1 d U . .
C22 C -0.0204(9) 0.4969(19) 0.2483(15) 0.115(3) Uani 0.50 1 d PU . .
C23 C -0.0225(11) 0.410(2) 0.2806(12) 0.119(3) Uani 0.50 1 d PU . .
N1 N -0.0029(3) 0.7190(6) 0.4466(3) 0.0692(18) Uani 1 1 d U . .
N2 N -0.0214(5) 0.5496(7) 0.3869(4) 0.103(3) Uani 1 1 d . . .
O1 O 0.10840(19) 0.7688(4) 0.5684(2) 0.0549(12) Uani 1 1 d . . .
O2 O 0.1543(2) 0.6980(5) 0.4707(2) 0.0744(16) Uani 1 1 d . . .
O3 O 0.07079(19) 0.9888(4) 0.4713(2) 0.0497(12) Uani 1 1 d . . .
O4 O -0.0182(2) 0.8692(4) 0.5874(2) 0.0655(14) Uani 1 1 d . . .
Zn1 Zn 0.04157(3) 0.83313(7) 0.51000(3) 0.0482(3) Uani 1 1 d . . .


_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
C1 C2 1.386(8) . ?
C1 C10 1.387(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(8) . ?
C2 C16 1.505(8) . ?
C3 C4 1.378(8) . ?
C3 H3 0.9300 . ?
C4 C11 1.394(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(8) . ?
C5 C12 1.392(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(8) . ?
C7 C17 1.487(8) 6_657 ?
C8 C13 1.378(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.516(8) . ?
C9 C15 1.527(9) . ?
C9 C13 1.530(8) . ?
C9 C14 1.534(9) . ?
C10 C11 1.390(8) . ?
C11 C12 1.456(8) . ?
C12 C13 1.397(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.223(8) . ?
C16 O1 1.290(7) . ?
C17 O3 1.253(7) 5_576 ?
C17 O4 1.259(7) . ?
C17 C7 1.487(8) 6_567 ?
C18 C19 1.331(12) . ?
C18 N1 1.382(10) . ?
C18 H18 0.9300 . ?
C19 N2 1.333(12) . ?
C19 H19 0.9300 . ?
C20 N1 1.318(10) . ?
C20 N2 1.333(10) . ?
C20 H20 0.9300 . ?
C21 C23 1.39(2) . ?
C21 N2 1.518(12) . ?
C22 C22 0.86(4) 4 ?
C22 C23 1.13(3) . ?
C22 C23 1.42(3) 4 ?
C23 C22 1.42(3) 4 ?
C23 C23 1.49(4) 4 ?
N1 Zn1 1.965(6) . ?
O1 Zn1 1.922(4) . ?
O3 C17 1.253(7) 5_576 ?
O3 Zn1 1.947(5) . ?
O4 Zn1 1.970(4) . ?

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
C2 C1 C10 120.7(6) . . ?
C2 C1 H1 119.7 . . ?
C10 C1 H1 119.7 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 C16 121.0(6) . . ?
C3 C2 C16 119.7(6) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C11 118.7(6) . . ?
C3 C4 H4 120.6 . . ?
C11 C4 H4 120.6 . . ?
C6 C5 C12 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C12 C5 H5 120.8 . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 C17 119.8(5) . 6_657 ?
C8 C7 C17 120.4(6) . 6_657 ?
C13 C8 C7 118.4(6) . . ?
C13 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C15 113.7(5) . . ?
C10 C9 C13 100.6(5) . . ?
C15 C9 C13 112.3(5) . . ?
C10 C9 C14 110.2(5) . . ?
C15 C9 C14 109.6(6) . . ?
C13 C9 C14 110.1(5) . . ?
C1 C10 C11 119.0(5) . . ?
C1 C10 C9 129.1(6) . . ?
C11 C10 C9 111.9(5) . . ?
C10 C11 C4 121.1(5) . . ?
C10 C11 C12 107.7(5) . . ?
C4 C11 C12 131.2(6) . . ?
C5 C12 C13 120.2(5) . . ?
C5 C12 C11 130.4(6) . . ?
C13 C12 C11 109.4(5) . . ?
C8 C13 C12 121.5(6) . . ?
C8 C13 C9 128.4(6) . . ?
C12 C13 C9 110.1(5) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 124.2(6) . . ?
O2 C16 C2 121.2(6) . . ?
O1 C16 C2 114.7(6) . . ?
O3 C17 O4 122.5(6) 5_576 . ?
O3 C17 C7 120.5(6) 5_576 6_567 ?
O4 C17 C7 117.1(6) . 6_567 ?
C19 C18 N1 108.6(10) . . ?
C19 C18 H18 125.7 . . ?
N1 C18 H18 125.7 . . ?
C18 C19 N2 108.6(11) . . ?
C18 C19 H19 125.7 . . ?
N2 C19 H19 125.7 . . ?
N1 C20 N2 112.0(9) . . ?
N1 C20 H20 124.0 . . ?
N2 C20 H20 124.0 . . ?
C23 C21 N2 119.6(13) . . ?
C22 C22 C23 90(2) 4 . ?
C22 C22 C23 52.6(18) 4 4 ?
C23 C22 C23 71(2) . 4 ?
C22 C23 C21 112(2) . . ?
C22 C23 C22 37.5(19) . 4 ?
C21 C23 C22 94.4(17) . 4 ?
C22 C23 C23 63.7(18) . 4 ?
C21 C23 C23 123(3) . 4 ?
C22 C23 C23 45.4(12) 4 4 ?
C20 N1 C18 104.4(8) . . ?
C20 N1 Zn1 125.6(6) . . ?
C18 N1 Zn1 128.6(6) . . ?
C19 N2 C20 106.4(9) . . ?
C19 N2 C21 132.1(10) . . ?
C20 N2 C21 121.4(10) . . ?
C16 O1 Zn1 115.4(4) . . ?
C17 O3 Zn1 133.5(4) 5_576 . ?
C17 O4 Zn1 123.5(4) . . ?
O1 Zn1 O3 107.50(19) . . ?
O1 Zn1 N1 117.9(2) . . ?
O3 Zn1 N1 118.3(2) . . ?
O1 Zn1 O4 96.73(19) . . ?
O3 Zn1 O4 107.89(19) . . ?
N1 Zn1 O4 105.8(2) . . ?

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
C10 C1 C2 C3 -0.3(10) . . . . ?
C10 C1 C2 C16 178.3(6) . . . . ?
C1 C2 C3 C4 1.1(10) . . . . ?
C16 C2 C3 C4 -177.5(6) . . . . ?
C2 C3 C4 C11 -0.5(10) . . . . ?
C12 C5 C6 C7 -0.6(10) . . . . ?
C5 C6 C7 C8 -0.9(10) . . . . ?
C5 C6 C7 C17 -179.5(6) . . . 6_657 ?
C6 C7 C8 C13 2.1(9) . . . . ?
C17 C7 C8 C13 -179.4(6) 6_657 . . . ?
C2 C1 C10 C11 -1.0(10) . . . . ?
C2 C1 C10 C9 178.7(6) . . . . ?
C15 C9 C10 C1 54.3(9) . . . . ?
C13 C9 C10 C1 174.5(7) . . . . ?
C14 C9 C10 C1 -69.2(9) . . . . ?
C15 C9 C10 C11 -125.9(6) . . . . ?
C13 C9 C10 C11 -5.7(7) . . . . ?
C14 C9 C10 C11 110.5(6) . . . . ?
C1 C10 C11 C4 1.7(10) . . . . ?
C9 C10 C11 C4 -178.1(6) . . . . ?
C1 C10 C11 C12 -176.1(6) . . . . ?
C9 C10 C11 C12 4.2(7) . . . . ?
C3 C4 C11 C10 -1.0(10) . . . . ?
C3 C4 C11 C12 176.2(6) . . . . ?
C6 C5 C12 C13 1.0(9) . . . . ?
C6 C5 C12 C11 -176.6(6) . . . . ?
C10 C11 C12 C5 177.2(6) . . . . ?
C4 C11 C12 C5 -0.2(12) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C4 C11 C12 C13 -178.0(7) . . . . ?
C7 C8 C13 C12 -1.7(10) . . . . ?
C7 C8 C13 C9 -180.0(6) . . . . ?
C5 C12 C13 C8 0.2(10) . . . . ?
C11 C12 C13 C8 178.2(6) . . . . ?
C5 C12 C13 C9 178.7(6) . . . . ?
C11 C12 C13 C9 -3.2(8) . . . . ?
C10 C9 C13 C8 -176.3(6) . . . . ?
C15 C9 C13 C8 -55.1(9) . . . . ?
C14 C9 C13 C8 67.4(9) . . . . ?
C10 C9 C13 C12 5.3(7) . . . . ?
C15 C9 C13 C12 126.6(6) . . . . ?
C14 C9 C13 C12 -111.0(6) . . . . ?
C1 C2 C16 O2 170.3(7) . . . . ?
C3 C2 C16 O2 -11.1(10) . . . . ?
C1 C2 C16 O1 -10.4(9) . . . . ?
C3 C2 C16 O1 168.2(6) . . . . ?
N1 C18 C19 N2 -1.7(12) . . . . ?
C22 C22 C23 C21 67(4) 4 . . . ?
C23 C22 C23 C21 118(3) 4 . . . ?
C23 C22 C23 C22 50(3) 4 . . 4 ?
C22 C22 C23 C23 -50(3) 4 . . 4 ?
N2 C21 C23 C22 37(3) . . . . ?
N2 C21 C23 C22 71.5(17) . . . 4 ?
N2 C21 C23 C23 109.0(13) . . . 4 ?
N2 C20 N1 C18 0.9(10) . . . . ?
N2 C20 N1 Zn1 168.4(5) . . . . ?
C19 C18 N1 C20 0.5(11) . . . . ?
C19 C18 N1 Zn1 -166.5(7) . . . . ?
C18 C19 N2 C20 2.2(12) . . . . ?
C18 C19 N2 C21 178.1(9) . . . . ?
N1 C20 N2 C19 -1.9(11) . . . . ?
N1 C20 N2 C21 -178.4(7) . . . . ?
C23 C21 N2 C19 59.7(18) . . . . ?
C23 C21 N2 C20 -124.9(15) . . . . ?
O2 C16 O1 Zn1 -2.7(9) . . . . ?
C2 C16 O1 Zn1 178.0(4) . . . . ?
O3 C17 O4 Zn1 10.1(9) 5_576 . . . ?
C7 C17 O4 Zn1 -170.2(4) 6_567 . . . ?
C16 O1 Zn1 O3 -80.4(5) . . . . ?
C16 O1 Zn1 N1 56.4(5) . . . . ?
C16 O1 Zn1 O4 168.4(5) . . . . ?
C17 O3 Zn1 O1 151.1(5) 5_576 . . . ?
C17 O3 Zn1 N1 14.4(6) 5_576 . . . ?
C17 O3 Zn1 O4 -105.6(5) 5_576 . . . ?
C20 N1 Zn1 O1 -31.7(8) . . . . ?
C18 N1 Zn1 O1 132.8(7) . . . . ?
C20 N1 Zn1 O3 100.6(7) . . . . ?
C18 N1 Zn1 O3 -95.0(7) . . . . ?
C20 N1 Zn1 O4 -138.4(7) . . . . ?
C18 N1 Zn1 O4 26.0(8) . . . . ?
C17 O4 Zn1 O1 151.1(5) . . . . ?
C17 O4 Zn1 O3 40.3(6) . . . . ?
C17 O4 Zn1 N1 -87.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 994124'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cncnc2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C49 H48 N6 Ni2 O11'
_chemical_formula_sum            'C49 H48 N6 Ni2 O11'
_chemical_formula_weight         1014.35

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'
Ni Ni 0.3393 1.1124 '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

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

_cell_length_a                   11.6756(13)
_cell_length_b                   14.7495(16)
_cell_length_c                   16.4661(18)
_cell_angle_alpha                109.353(2)
_cell_angle_beta                 101.206(2)
_cell_angle_gamma                108.562(2)
_cell_volume                     2389.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9340
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13426
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9340
_reflns_number_gt                6039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9340
_refine_ls_number_parameters     612
_refine_ls_number_restraints     1189
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1715
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4342(4) 0.0242(3) 0.7593(3) 0.0289(10) Uani 1 1 d U . .
C2 C 0.3598(4) -0.0600(4) 0.7848(3) 0.0320(10) Uani 1 1 d U . .
C3 C 0.3769(5) -0.0440(4) 0.8745(3) 0.0482(14) Uani 1 1 d U . .
H3 H 0.4386 0.0194 0.9214 0.058 Uiso 1 1 calc R . .
C4 C 0.3029(5) -0.1217(4) 0.8953(3) 0.0491(13) Uani 1 1 d U . .
H4 H 0.3157 -0.1108 0.9559 0.059 Uiso 1 1 calc R . .
C5 C 0.2102(5) -0.2154(4) 0.8259(3) 0.0369(11) Uani 1 1 d U . .
C6 C 0.1963(4) -0.2319(3) 0.7357(3) 0.0297(10) Uani 1 1 d U . .
C7 C 0.2708(4) -0.1553(4) 0.7157(3) 0.0315(10) Uani 1 1 d U . .
H7 H 0.2613 -0.1677 0.6551 0.038 Uiso 1 1 calc R . .
C8 C 0.1131(5) -0.3088(4) 0.8250(3) 0.0339(10) Uani 1 1 d U . .
C9 C 0.0843(5) -0.3339(4) 0.8950(3) 0.0476(13) Uani 1 1 d U . .
H9 H 0.1309 -0.2870 0.9557 0.057 Uiso 1 1 calc R . .
C10 C -0.0143(5) -0.4292(4) 0.8733(3) 0.0408(12) Uani 1 1 d U . .
H10 H -0.0352 -0.4451 0.9201 0.049 Uiso 1 1 calc R . .
C11 C -0.0831(4) -0.5021(3) 0.7828(3) 0.0278(10) Uani 1 1 d U . .
C12 C -0.0532(4) -0.4758(3) 0.7144(3) 0.0259(9) Uani 1 1 d U . .
H12 H -0.0990 -0.5231 0.6537 0.031 Uiso 1 1 calc R . .
C13 C 0.0434(4) -0.3806(3) 0.7348(3) 0.0275(9) Uani 1 1 d U . .
C14 C 0.0929(4) -0.3398(3) 0.6697(3) 0.0294(10) Uani 1 1 d U . .
C15 C 0.1487(5) -0.4088(4) 0.6159(4) 0.0485(14) Uani 1 1 d U . .
H15A H 0.0812 -0.4766 0.5747 0.073 Uiso 1 1 calc R . .
H15B H 0.2101 -0.4175 0.6572 0.073 Uiso 1 1 calc R . .
H15C H 0.1901 -0.3761 0.5817 0.073 Uiso 1 1 calc R . .
C16 C -0.0118(5) -0.3308(4) 0.6042(3) 0.0423(13) Uani 1 1 d U . .
H16A H -0.0760 -0.4002 0.5631 0.063 Uiso 1 1 calc R . .
H16B H 0.0257 -0.2960 0.5699 0.063 Uiso 1 1 calc R . .
H16C H -0.0504 -0.2908 0.6387 0.063 Uiso 1 1 calc R . .
C17 C -0.1844(4) -0.6082(3) 0.7598(3) 0.0249(9) Uani 1 1 d U . .
C18 C 0.4548(4) 0.2677(3) 0.6793(3) 0.0261(9) Uani 1 1 d U . .
C19 C 0.4414(4) 0.3556(3) 0.6572(3) 0.0266(9) Uani 1 1 d U . .
C20 C 0.3506(4) 0.3309(4) 0.5754(3) 0.0311(10) Uani 1 1 d U . .
H20 H 0.2927 0.2612 0.5391 0.037 Uiso 1 1 calc R . .
C21 C 0.3453(4) 0.4082(4) 0.5477(3) 0.0308(9) Uani 1 1 d U . .
H21 H 0.2838 0.3913 0.4934 0.037 Uiso 1 1 calc R . .
C22 C 0.4322(4) 0.5105(3) 0.6011(3) 0.0269(9) Uani 1 1 d U . .
C23 C 0.5220(4) 0.5381(3) 0.6850(3) 0.0289(9) Uani 1 1 d U . .
C24 C 0.5258(4) 0.4593(3) 0.7125(3) 0.0282(9) Uani 1 1 d U . .
H24 H 0.5849 0.4763 0.7679 0.034 Uiso 1 1 calc R . .
C25 C 0.4533(4) 0.6053(3) 0.5850(3) 0.0257(9) Uani 1 1 d U . .
C26 C 0.3934(4) 0.6205(3) 0.5135(3) 0.0286(9) Uani 1 1 d U . .
H26 H 0.3262 0.5637 0.4637 0.034 Uiso 1 1 calc R . .
C27 C 0.4326(4) 0.7197(3) 0.5153(3) 0.0274(9) Uani 1 1 d U . .
H27 H 0.3921 0.7299 0.4668 0.033 Uiso 1 1 calc R . .
C28 C 0.5326(4) 0.8043(3) 0.5895(3) 0.0262(9) Uani 1 1 d U . .
C29 C 0.5955(4) 0.7901(4) 0.6610(3) 0.0292(9) Uani 1 1 d U . .
H29 H 0.6637 0.8472 0.7098 0.035 Uiso 1 1 calc R . .
C30 C 0.5569(4) 0.6909(3) 0.6600(3) 0.0264(9) Uani 1 1 d U . .
C31 C 0.6087(4) 0.6553(3) 0.7294(3) 0.0291(9) Uani 1 1 d U . .
C32 C 0.5974(6) 0.7134(4) 0.8205(3) 0.0520(14) Uani 1 1 d U . .
H32A H 0.6310 0.6904 0.8642 0.078 Uiso 1 1 calc R . .
H32B H 0.5089 0.6985 0.8133 0.078 Uiso 1 1 calc R . .
H32C H 0.6453 0.7879 0.8416 0.078 Uiso 1 1 calc R . .
C33 C 0.7483(5) 0.6738(4) 0.7418(4) 0.0452(13) Uani 1 1 d U . .
H33A H 0.7785 0.6507 0.7864 0.068 Uiso 1 1 calc R . .
H33B H 0.7994 0.7476 0.7621 0.068 Uiso 1 1 calc R . .
H33C H 0.7548 0.6346 0.6846 0.068 Uiso 1 1 calc R . .
C34 C 0.5742(4) 0.9133(3) 0.5935(3) 0.0279(9) Uani 1 1 d U . .
C35 C 0.1661(6) -0.0038(5) 0.4802(5) 0.0696(18) Uani 1 1 d U . .
H35 H 0.1795 0.0668 0.5011 0.084 Uiso 1 1 calc R . .
C36 C 0.0558(6) -0.0848(5) 0.4240(5) 0.0727(18) Uani 1 1 d U . .
H36 H -0.0192 -0.0812 0.3966 0.087 Uiso 1 1 calc R . .
C37 C 0.1973(5) -0.1429(4) 0.4614(3) 0.0354(11) Uani 1 1 d U . .
H37 H 0.2356 -0.1887 0.4642 0.042 Uiso 1 1 calc R . .
C38 C -0.0121(5) -0.2810(4) 0.3566(4) 0.0544(14) Uani 1 1 d DU . .
H38A H 0.0337 -0.3127 0.3214 0.065 Uiso 1 1 calc R . .
H38B H -0.0300 -0.3167 0.3957 0.065 Uiso 1 1 calc R . .
C39 C -0.1257(5) -0.3044(5) 0.2973(4) 0.0543(14) Uani 1 1 d DU . .
C40 C -0.2066(6) -0.4189(5) 0.2301(4) 0.0547(15) Uani 1 1 d U . .
C41 C -0.2322(16) -0.4247(14) 0.1358(12) 0.044(2) Uiso 0.40 1 d PU . .
C41A C -0.2743(19) -0.4134(16) 0.1346(14) 0.042(3) Uiso 0.30 1 d PU . .
C41B C -0.1882(18) -0.4359(16) 0.1478(13) 0.040(3) Uiso 0.30 1 d PU . .
C42 C 0.7242(5) 0.4281(4) 0.9917(4) 0.0470(13) Uani 1 1 d U . .
C43 C 0.5748(14) 0.2977(12) 0.9889(10) 0.038(2) Uiso 0.40 1 d PU . .
C43A C 0.5242(17) 0.3199(14) 0.9703(12) 0.037(3) Uiso 0.30 1 d PU . .
C43B C 0.6165(16) 0.2835(13) 1.0024(11) 0.029(3) Uiso 0.30 1 d PU . .
C44 C 0.6086(15) 0.3826(12) 1.0704(10) 0.046(3) Uiso 0.40 1 d PU . .
C44A C 0.6575(17) 0.3668(13) 1.0846(11) 0.032(3) Uiso 0.30 1 d PU . .
C44B C 0.5601(18) 0.4057(14) 1.0426(12) 0.040(3) Uiso 0.30 1 d PU . .
C45 C 0.9104(6) 0.2337(5) 0.8640(5) 0.0670(16) Uani 1 1 d U . .
H45 H 0.9491 0.2925 0.8535 0.080 Uiso 1 1 calc R . .
C46 C 0.9700(7) 0.1793(6) 0.8892(5) 0.0777(18) Uani 1 1 d U . .
H46 H 1.0563 0.1931 0.8993 0.093 Uiso 1 1 calc R . .
C47 C 0.7728(6) 0.1104(5) 0.8760(4) 0.0522(13) Uani 1 1 d U . .
H47 H 0.6958 0.0650 0.8753 0.063 Uiso 1 1 calc R . .
C48 C 0.8840(15) 0.0216(13) 0.9354(11) 0.061(2) Uiso 0.50 1 d PU . .
C48' C 0.9127(15) 0.0193(13) 0.9143(10) 0.060(2) Uiso 0.50 1 d PU . .
C49 C 1.0006(15) 0.0096(12) 0.9378(10) 0.076(2) Uiso 0.50 1 d PU . .
C49' C 0.9933(14) 0.0730(12) 1.0223(10) 0.076(2) Uiso 0.50 1 d PU . .
N1 N 0.2578(4) -0.0397(3) 0.5029(3) 0.0318(9) Uani 1 1 d . . .
N2 N 0.0737(4) -0.1743(3) 0.4145(3) 0.0504(13) Uani 1 1 d . . .
N3 N 0.6969(13) 0.4647(10) 1.0657(8) 0.026(3) Uiso 0.40 1 d P . .
N3A N 0.6620(16) 0.4811(13) 1.0567(11) 0.036(4) Uiso 0.30 1 d P . .
N3B N 0.7367(13) 0.4530(10) 1.0765(9) 0.021(3) Uiso 0.30 1 d P . .
N4 N 0.6493(4) 0.3272(3) 0.9410(3) 0.0499(13) Uani 1 1 d . . .
N5 N 0.7852(4) 0.1913(3) 0.8558(3) 0.0408(11) Uani 1 1 d . . .
N6 N 0.8828(5) 0.1008(4) 0.8974(4) 0.0673(16) Uani 1 1 d . . .
O1 O 0.4035(3) 0.0013(2) 0.6763(2) 0.0397(9) Uani 1 1 d . . .
O2 O 0.5164(3) 0.1097(2) 0.8216(2) 0.0375(8) Uani 1 1 d . . .
O3 O -0.2128(3) -0.6260(2) 0.8242(2) 0.0352(8) Uani 1 1 d . . .
O4 O -0.2314(3) -0.6724(2) 0.6784(2) 0.0331(8) Uani 1 1 d . . .
O5 O 0.4037(3) 0.1784(2) 0.6138(2) 0.0333(8) Uani 1 1 d . . .
O6 O 0.5146(3) 0.2900(2) 0.7604(2) 0.0340(8) Uani 1 1 d . . .
O7 O 0.5021(3) 0.9273(2) 0.5327(2) 0.0284(7) Uani 1 1 d . . .
O8 O 0.6716(3) 0.9843(2) 0.6559(2) 0.0419(9) Uani 1 1 d . . .
O9 O 0.6300(3) 0.1511(2) 0.67590(19) 0.0231(6) Uani 1 1 d . . .
OW1 O 0.9153(14) 0.9416(11) 0.6912(10) 0.298(7) Uiso 1 1 d . . .
OW2 O 0.2225(14) 0.1133(11) 0.7383(10) 0.297(6) Uiso 1 1 d . . .
Ni1 Ni 0.64312(5) 0.23756(4) 0.81322(4) 0.02683(18) Uani 1 1 d . . .
Ni2 Ni 0.44538(5) 0.05197(4) 0.58150(4) 0.02221(17) Uani 1 1 d . . .


_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
C1 O1 1.239(5) . ?
C1 O2 1.247(5) . ?
C1 C2 1.508(6) . ?
C2 C7 1.379(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(6) . ?
C5 C8 1.471(6) . ?
C6 C7 1.368(6) . ?
C6 C14 1.514(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.389(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(6) . ?
C11 C17 1.499(6) . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.514(6) . ?
C14 C15 1.515(7) . ?
C14 C16 1.534(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O4 1.239(5) . ?
C17 O3 1.252(5) . ?
C18 O5 1.250(5) . ?
C18 O6 1.257(5) . ?
C18 C19 1.503(6) . ?
C19 C24 1.381(6) . ?
C19 C20 1.395(6) . ?
C20 C21 1.375(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.401(6) . ?
C22 C25 1.463(6) . ?
C23 C24 1.391(6) . ?
C23 C31 1.518(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(6) . ?
C25 C30 1.413(6) . ?
C26 C27 1.374(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(6) . ?
C28 C34 1.498(6) . ?
C29 C30 1.381(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.510(6) . ?
C31 C32 1.516(7) . ?
C31 C33 1.524(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O8 1.233(5) . ?
C34 O7 1.293(5) . ?
C35 C36 1.329(8) . ?
C35 N1 1.381(7) . ?
C35 H35 0.9300 . ?
C36 N2 1.365(8) . ?
C36 H36 0.9300 . ?
C37 N1 1.311(6) . ?
C37 N2 1.341(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.346(7) . ?
C38 N2 1.422(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.519(7) . ?
C40 C41B 1.366(19) . ?
C40 C41 1.490(18) . ?
C40 C41A 1.66(2) . ?
C41 C41A 0.57(2) . ?
C41 C41B 0.61(2) . ?
C41 N3 1.48(2) 1_444 ?
C41 N3A 1.50(2) 1_444 ?
C41 N3B 1.62(2) 1_444 ?
C41A C41B 1.16(3) . ?
C41A N3A 1.48(3) 1_444 ?
C41A N3 1.66(2) 1_444 ?
C41A N3B 1.94(3) 1_444 ?
C41B N3B 1.50(2) 1_444 ?
C41B N3 1.58(2) 1_444 ?
C41B N3A 1.79(2) 1_444 ?
C42 N3B 1.286(13) . ?
C42 N3 1.304(13) . ?
C42 N4 1.319(6) . ?
C42 N3A 1.547(17) . ?
C43 C43B 0.620(18) . ?
C43 C43A 0.817(19) . ?
C43 N4 1.350(14) . ?
C43 C44 1.38(2) . ?
C43 C44A 1.47(2) . ?
C43 C44B 1.63(2) . ?
C43A C44B 1.29(2) . ?
C43A C43B 1.44(2) . ?
C43A C44 1.52(2) . ?
C43A N4 1.609(18) . ?
C43A C44A 1.94(3) . ?
C43B C44A 1.36(2) . ?
C43B N4 1.418(17) . ?
C43B C44 1.56(2) . ?
C44 C44A 0.709(19) . ?
C44 C44B 0.88(2) . ?
C44 N3 1.356(18) . ?
C44 N3B 1.49(2) . ?
C44 N3A 1.50(2) . ?
C44A N3B 1.38(2) . ?
C44A N3 1.53(2) . ?
C44A C44B 1.57(2) . ?
C44A N3A 1.88(2) . ?
C44B N3A 1.26(2) . ?
C44B N3 1.45(2) . ?
C44B N3B 1.85(2) . ?
C45 C46 1.328(9) . ?
C45 N5 1.353(7) . ?
C45 H45 0.9300 . ?
C46 N6 1.343(8) . ?
C46 H46 0.9300 . ?
C47 N5 1.314(6) . ?
C47 N6 1.329(8) . ?
C47 H47 0.9300 . ?
C48 C48' 0.528(19) . ?
C48 C49 1.42(2) . ?
C48 C49' 1.48(2) . ?
C48 N6 1.499(17) . ?
C48' C49 1.096(18) . ?
C48' N6 1.447(17) . ?
C48' C49' 1.62(2) . ?
C49 C49' 1.432(19) . ?
C49 C49' 1.58(2) 2_757 ?
C49' C49 1.58(2) 2_757 ?
N1 Ni2 2.038(4) . ?
N3 N3A 0.557(18) . ?
N3 N3B 0.563(16) . ?
N3 C41 1.48(2) 1_666 ?
N3 C41B 1.58(2) 1_666 ?
N3 C41A 1.66(2) 1_666 ?
N3A N3B 1.12(2) . ?
N3A C41A 1.48(3) 1_666 ?
N3A C41 1.50(2) 1_666 ?
N3A C41B 1.79(3) 1_666 ?
N3B C41B 1.50(2) 1_666 ?
N3B C41 1.62(2) 1_666 ?
N3B C41A 1.94(3) 1_666 ?
N4 Ni1 2.053(4) . ?
N5 Ni1 2.073(4) . ?
O1 Ni2 2.018(3) . ?
O2 Ni1 2.059(3) . ?
O3 Ni1 2.097(3) 1_445 ?
O5 Ni2 2.004(3) . ?
O6 Ni1 2.069(3) . ?
O7 Ni2 2.113(3) 1_565 ?
O7 Ni2 2.172(3) 2_666 ?
O9 Ni2 2.094(3) . ?
O9 Ni1 2.143(3) . ?
Ni1 O3 2.097(3) 1_665 ?
Ni2 O7 2.113(3) 1_545 ?
Ni2 O7 2.172(3) 2_666 ?

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 C1 O2 126.2(4) . . ?
O1 C1 C2 115.2(4) . . ?
O2 C1 C2 118.6(4) . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 118.4(4) . . ?
C3 C2 C1 122.1(4) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C8 133.2(4) . . ?
C6 C5 C8 107.8(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 C14 128.0(4) . . ?
C5 C6 C14 111.3(4) . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 119.4(4) . . ?
C13 C8 C5 108.6(4) . . ?
C9 C8 C5 132.0(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 C17 120.3(4) . . ?
C10 C11 C17 121.3(4) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 C14 128.4(4) . . ?
C8 C13 C14 110.9(4) . . ?
C13 C14 C6 101.2(3) . . ?
C13 C14 C15 111.0(4) . . ?
C6 C14 C15 111.2(4) . . ?
C13 C14 C16 111.9(4) . . ?
C6 C14 C16 111.1(4) . . ?
C15 C14 C16 110.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O3 125.2(4) . . ?
O4 C17 C11 117.1(4) . . ?
O3 C17 C11 117.7(4) . . ?
O5 C18 O6 126.5(4) . . ?
O5 C18 C19 115.6(4) . . ?
O6 C18 C19 117.9(4) . . ?
C24 C19 C20 119.8(4) . . ?
C24 C19 C18 120.7(4) . . ?
C20 C19 C18 119.2(4) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 C25 130.1(4) . . ?
C23 C22 C25 108.6(4) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 C31 129.9(4) . . ?
C22 C23 C31 110.9(4) . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 120.3(4) . . ?
C26 C25 C22 131.7(4) . . ?
C30 C25 C22 108.0(4) . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 C34 118.7(4) . . ?
C27 C28 C34 120.6(4) . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 119.1(4) . . ?
C29 C30 C31 129.9(4) . . ?
C25 C30 C31 111.0(4) . . ?
C30 C31 C32 110.1(4) . . ?
C30 C31 C23 101.6(4) . . ?
C32 C31 C23 112.9(4) . . ?
C30 C31 C33 111.5(4) . . ?
C32 C31 C33 109.5(4) . . ?
C23 C31 C33 111.1(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 O7 124.2(4) . . ?
O8 C34 C28 118.4(4) . . ?
O7 C34 C28 117.4(4) . . ?
C36 C35 N1 110.1(5) . . ?
C36 C35 H35 124.9 . . ?
N1 C35 H35 124.9 . . ?
C35 C36 N2 106.7(5) . . ?
C35 C36 H36 126.6 . . ?
N2 C36 H36 126.6 . . ?
N1 C37 N2 111.9(5) . . ?
N1 C37 H37 124.0 . . ?
N2 C37 H37 124.0 . . ?
C39 C38 N2 120.6(6) . . ?
C39 C38 H38A 107.2 . . ?
N2 C38 H38A 107.2 . . ?
C39 C38 H38B 107.2 . . ?
N2 C38 H38B 107.2 . . ?
H38A C38 H38B 106.8 . . ?
C38 C39 C40 118.1(6) . . ?
C41B C40 C41 24.0(9) . . ?
C41B C40 C39 109.9(10) . . ?
C41 C40 C39 108.3(8) . . ?
C41B C40 C41A 43.8(10) . . ?
C41 C40 C41A 19.8(8) . . ?
C39 C40 C41A 104.7(9) . . ?
C41A C41 C41B 163(6) . . ?
C41A C41 N3 98(4) . 1_444 ?
C41B C41 N3 88(3) . 1_444 ?
C41A C41 C40 97(3) . . ?
C41B C41 C40 66(3) . . ?
N3 C41 C40 111.6(13) 1_444 . ?
C41A C41 N3A 78(3) . 1_444 ?
C41B C41 N3A 110(3) . 1_444 ?
N3 C41 N3A 21.6(8) 1_444 1_444 ?
C40 C41 N3A 121.0(13) . 1_444 ?
C41A C41 N3B 117(4) . 1_444 ?
C41B C41 N3B 68(3) . 1_444 ?
N3 C41 N3B 20.3(7) 1_444 1_444 ?
C40 C41 N3B 101.4(11) . 1_444 ?
N3A C41 N3B 41.9(9) 1_444 1_444 ?
C41 C41A C41B 9(3) . . ?
C41 C41A N3A 81(3) . 1_444 ?
C41B C41A N3A 84.6(16) . 1_444 ?
C41 C41A N3 62(3) . 1_444 ?
C41B C41A N3 65.6(14) . 1_444 ?
N3A C41A N3 19.4(7) 1_444 1_444 ?
C41 C41A C40 63(3) . . ?
C41B C41A C40 54.6(12) . . ?
N3A C41A C40 111.7(14) 1_444 . ?
N3 C41A C40 95.8(12) 1_444 . ?
C41 C41A N3B 48(3) . 1_444 ?
C41B C41A N3B 50.3(12) . 1_444 ?
N3A C41A N3B 34.9(9) 1_444 1_444 ?
N3 C41A N3B 15.5(6) 1_444 1_444 ?
C40 C41A N3B 83.5(10) . 1_444 ?
C41 C41B C41A 8(3) . . ?
C41 C41B C40 90(3) . . ?
C41A C41B C40 81.6(14) . . ?
C41 C41B N3B 90(3) . 1_444 ?
C41A C41B N3B 93.1(16) . 1_444 ?
C40 C41B N3B 114.3(14) . 1_444 ?
C41 C41B N3 69(3) . 1_444 ?
C41A C41B N3 72.5(15) . 1_444 ?
C40 C41B N3 112.8(13) . 1_444 ?
N3B C41B N3 20.8(7) 1_444 1_444 ?
C41 C41B N3A 52(3) . 1_444 ?
C41A C41B N3A 55.3(13) . 1_444 ?
C40 C41B N3A 110.0(13) . 1_444 ?
N3B C41B N3A 38.5(9) 1_444 1_444 ?
N3 C41B N3A 17.6(7) 1_444 1_444 ?
N3B C42 N3 25.1(7) . . ?
N3B C42 N4 111.3(7) . . ?
N3 C42 N4 111.7(7) . . ?
N3B C42 N3A 45.4(9) . . ?
N3 C42 N3A 20.3(8) . . ?
N4 C42 N3A 111.3(7) . . ?
C43B C43 C43A 175(4) . . ?
C43B C43 N4 83(2) . . ?
C43A C43 N4 92.6(18) . . ?
C43B C43 C44 95(3) . . ?
C43A C43 C44 84(2) . . ?
N4 C43 C44 109.0(12) . . ?
C43B C43 C44A 67(2) . . ?
C43A C43 C44A 112(2) . . ?
N4 C43 C44A 103.2(11) . . ?
C44 C43 C44A 28.6(8) . . ?
C43B C43 C44B 127(3) . . ?
C43A C43 C44B 51.6(17) . . ?
N4 C43 C44B 102.1(11) . . ?
C44 C43 C44B 32.7(9) . . ?
C44A C43 C44B 60.7(10) . . ?
C43 C43A C44B 99(2) . . ?
C43 C43A C43B 2.0(15) . . ?
C44B C43A C43B 98.2(16) . . ?
C43 C43A C44 63.8(17) . . ?
C44B C43A C44 35.2(10) . . ?
C43B C43A C44 63.6(12) . . ?
C43 C43A N4 57.0(15) . . ?
C44B C43A N4 105.9(14) . . ?
C43B C43A N4 55.2(9) . . ?
C44 C43A N4 90.2(11) . . ?
C43 C43A C44A 44.7(16) . . ?
C44B C43A C44A 53.9(11) . . ?
C43B C43A C44A 44.4(10) . . ?
C44 C43A C44A 19.3(8) . . ?
N4 C43A C44A 76.7(9) . . ?
C43 C43B C44A 88(3) . . ?
C43 C43B N4 71(2) . . ?
C44A C43B N4 105.9(13) . . ?
C43 C43B C43A 3(2) . . ?
C44A C43B C43A 87.8(14) . . ?
N4 C43B C43A 68.6(10) . . ?
C43 C43B C44 61(2) . . ?
C44A C43B C44 27.0(8) . . ?
N4 C43B C44 96.1(12) . . ?
C43A C43B C44 60.9(11) . . ?
C44A C44 C44B 164(3) . . ?
C44A C44 N3 90(2) . . ?
C44B C44 N3 78.0(18) . . ?
C44A C44 C43 83(2) . . ?
C44B C44 C43 89.6(19) . . ?
N3 C44 C43 105.1(12) . . ?
C44A C44 N3B 67(2) . . ?
C44B C44 N3B 99.9(19) . . ?
N3 C44 N3B 22.3(7) . . ?
C43 C44 N3B 101.2(12) . . ?
C44A C44 N3A 111(2) . . ?
C44B C44 N3A 57.0(16) . . ?
N3 C44 N3A 21.7(8) . . ?
C43 C44 N3A 107.8(13) . . ?
N3B C44 N3A 44.0(10) . . ?
C44A C44 C43A 115(2) . . ?
C44B C44 C43A 57.7(17) . . ?
N3 C44 C43A 100.3(13) . . ?
C43 C44 C43A 32.2(8) . . ?
N3B C44 C43A 109.0(12) . . ?
N3A C44 C43A 91.6(13) . . ?
C44A C44 C43B 60(2) . . ?
C44B C44 C43B 112(2) . . ?
N3 C44 C43B 103.8(12) . . ?
C43 C44 C43B 23.3(8) . . ?
N3B C44 C43B 91.7(12) . . ?
N3A C44 C43B 115.2(13) . . ?
C43A C44 C43B 55.5(10) . . ?
C44 C44A C43B 93(2) . . ?
C44 C44A N3B 84(2) . . ?
C43B C44A N3B 106.2(14) . . ?
C44 C44A C43 68(2) . . ?
C43B C44A C43 24.9(8) . . ?
N3B C44A C43 101.6(13) . . ?
C44 C44A N3 63(2) . . ?
C43B C44A N3 105.7(13) . . ?
N3B C44A N3 21.6(7) . . ?
C43 C44A N3 92.5(12) . . ?
C44 C44A C44B 9.0(18) . . ?
C43B C44A C44B 89.2(14) . . ?
N3B C44A C44B 77.4(12) . . ?
C43 C44A C44B 64.5(11) . . ?
N3 C44A C44B 56.0(10) . . ?
C44 C44A N3A 48.1(19) . . ?
C43B C44A N3A 104.9(13) . . ?
N3B C44A N3A 36.2(9) . . ?
C43 C44A N3A 86.9(11) . . ?
N3 C44A N3A 14.6(7) . . ?
C44B C44A N3A 41.7(9) . . ?
C44 C44A C43A 45.2(19) . . ?
C43B C44A C43A 47.8(10) . . ?
N3B C44A C43A 93.7(12) . . ?
C43 C44A C43A 23.0(8) . . ?
N3 C44A C43A 78.5(10) . . ?
C44B C44A C43A 41.5(9) . . ?
N3A C44A C43A 69.2(9) . . ?
C44 C44B N3A 87.1(19) . . ?
C44 C44B C43A 87(2) . . ?
N3A C44B C43A 116.4(17) . . ?
C44 C44B N3 65.7(17) . . ?
N3A C44B N3 22.2(9) . . ?
C43A C44B N3 107.4(15) . . ?
C44 C44B C44A 7.2(14) . . ?
N3A C44B C44A 82.3(14) . . ?
C43A C44B C44A 84.6(15) . . ?
N3 C44B C44A 60.4(11) . . ?
C44 C44B C43 57.7(16) . . ?
N3A C44B C43 106.6(15) . . ?
C43A C44B C43 29.8(9) . . ?
N3 C44B C43 89.2(12) . . ?
C44A C44B C43 54.8(10) . . ?
C44 C44B N3B 52.2(15) . . ?
N3A C44B N3B 36.2(10) . . ?
C43A C44B N3B 101.0(14) . . ?
N3 C44B N3B 14.0(7) . . ?
C44A C44B N3B 46.6(8) . . ?
C43 C44B N3B 78.7(10) . . ?
C46 C45 N5 110.1(6) . . ?
C46 C45 H45 124.9 . . ?
N5 C45 H45 124.9 . . ?
C45 C46 N6 107.4(7) . . ?
C45 C46 H46 126.3 . . ?
N6 C46 H46 126.3 . . ?
N5 C47 N6 112.3(5) . . ?
N5 C47 H47 123.9 . . ?
N6 C47 H47 123.9 . . ?
C48' C48 C49 43(3) . . ?
C48' C48 C49' 95(3) . . ?
C49 C48 C49' 59.0(10) . . ?
C48' C48 N6 74(3) . . ?
C49 C48 N6 107.6(12) . . ?
C49' C48 N6 109.3(12) . . ?
C48 C48' C49 118(4) . . ?
C48 C48' N6 85(3) . . ?
C49 C48' N6 135.6(17) . . ?
C48 C48' C49' 66(3) . . ?
C49 C48' C49' 60.1(12) . . ?
N6 C48' C49' 105.0(11) . . ?
C48' C49 C48 19.1(11) . . ?
C48' C49 C49' 78.3(14) . . ?
C48 C49 C49' 62.7(10) . . ?
C48' C49 C49' 123.6(16) . 2_757 ?
C48 C49 C49' 109.6(13) . 2_757 ?
C49' C49 C49' 88.5(13) . 2_757 ?
C49 C49' C48 58.3(10) . . ?
C49 C49' C49 91.5(13) . 2_757 ?
C48 C49' C49 110.3(13) . 2_757 ?
C49 C49' C48' 41.6(8) . . ?
C48 C49' C48' 19.0(8) . . ?
C49 C49' C48' 113.5(13) 2_757 . ?
C37 N1 C35 104.6(4) . . ?
C37 N1 Ni2 129.4(3) . . ?
C35 N1 Ni2 126.0(3) . . ?
C37 N2 C36 106.5(4) . . ?
C37 N2 C38 124.3(5) . . ?
C36 N2 C38 128.6(5) . . ?
N3A N3 N3B 173(4) . . ?
N3A N3 C42 105(3) . . ?
N3B N3 C42 76(2) . . ?
N3A N3 C44 94(3) . . ?
N3B N3 C44 92(2) . . ?
C42 N3 C44 108.1(11) . . ?
N3A N3 C44B 59(2) . . ?
N3B N3 C44B 128(3) . . ?
C42 N3 C44B 106.4(11) . . ?
C44 N3 C44B 36.2(9) . . ?
N3A N3 C41 80(3) . 1_666 ?
N3B N3 C41 94(2) . 1_666 ?
C42 N3 C41 123.2(11) . 1_666 ?
C44 N3 C41 128.2(12) . 1_666 ?
C44B N3 C41 122.6(14) . 1_666 ?
N3A N3 C44A 122(3) . . ?
N3B N3 C44A 64(2) . . ?
C42 N3 C44A 99.7(11) . . ?
C44 N3 C44A 27.7(8) . . ?
C44B N3 C44A 63.6(10) . . ?
C41 N3 C44A 125.7(12) 1_666 . ?
N3A N3 C41B 103(3) . 1_666 ?
N3B N3 C41B 71(2) . 1_666 ?
C42 N3 C41B 114.7(11) . 1_666 ?
C44 N3 C41B 127.2(13) . 1_666 ?
C44B N3 C41B 138.4(13) . 1_666 ?
C41 N3 C41B 22.5(8) 1_666 1_666 ?
C44A N3 C41B 113.0(13) . 1_666 ?
N3A N3 C41A 62(2) . 1_666 ?
N3B N3 C41A 112(2) . 1_666 ?
C42 N3 C41A 131.5(11) . 1_666 ?
C44 N3 C41A 118.9(12) . 1_666 ?
C44B N3 C41A 104.3(14) . 1_666 ?
C41 N3 C41A 19.8(8) 1_666 1_666 ?
C44A N3 C41A 127.5(12) . 1_666 ?
C41B N3 C41A 41.8(10) 1_666 1_666 ?
N3 N3A N3B 3(2) . . ?
N3 N3A C44B 99(3) . . ?
N3B N3A C44B 102.1(16) . . ?
N3 N3A C41A 99(3) . 1_666 ?
N3B N3A C41A 95.8(14) . 1_666 ?
C44B N3A C41A 127.6(16) . 1_666 ?
N3 N3A C41 78(2) . 1_666 ?
N3B N3A C41 75.0(12) . 1_666 ?
C44B N3A C41 138.4(16) . 1_666 ?
C41A N3A C41 21.9(9) 1_666 1_666 ?
N3 N3A C44 64(2) . . ?
N3B N3A C44 67.4(12) . . ?
C44B N3A C44 35.8(10) . . ?
C41A N3A C44 121.4(14) 1_666 . ?
C41 N3A C44 117.0(14) 1_666 . ?
N3 N3A C42 54(2) . . ?
N3B N3A C42 54.9(9) . . ?
C44B N3A C42 103.5(13) . . ?
C41A N3A C42 126.6(14) 1_666 . ?
C41 N3A C42 107.5(12) 1_666 . ?
C44 N3A C42 89.9(11) . . ?
N3 N3A C41B 59(2) . 1_666 ?
N3B N3A C41B 56.4(11) . 1_666 ?
C44B N3A C41B 136.4(15) . 1_666 ?
C41A N3A C41B 40.1(10) 1_666 1_666 ?
C41 N3A C41B 18.6(9) 1_666 1_666 ?
C44 N3A C41B 106.0(13) . 1_666 ?
C42 N3A C41B 93.4(11) . 1_666 ?
N3 N3A C44A 44(2) . . ?
N3B N3A C44A 46.8(10) . . ?
C44B N3A C44A 56.1(11) . . ?
C41A N3A C44A 116.1(13) 1_666 . ?
C41 N3A C44A 104.5(12) 1_666 . ?
C44 N3A C44A 20.6(7) . . ?
C42 N3A C44A 77.9(9) . . ?
C41B N3A C44A 89.9(11) 1_666 . ?
N3 N3B N3A 3(2) . . ?
N3 N3B C42 79(2) . . ?
N3A N3B C42 79.7(11) . . ?
N3 N3B C44A 94(2) . . ?
N3A N3B C44A 97.0(14) . . ?
C42 N3B C44A 108.8(11) . . ?
N3 N3B C44 66(2) . . ?
N3A N3B C44 68.6(12) . . ?
C42 N3B C44 101.6(11) . . ?
C44A N3B C44 28.3(8) . . ?
N3 N3B C41B 88(2) . 1_666 ?
N3A N3B C41B 85.1(13) . 1_666 ?
C42 N3B C41B 121.9(12) . 1_666 ?
C44A N3B C41B 128.6(13) . 1_666 ?
C44 N3B C41B 123.9(13) . 1_666 ?
N3 N3B C41 66(2) . 1_666 ?
N3A N3B C41 63.2(11) . 1_666 ?
C42 N3B C41 114.8(11) . 1_666 ?
C44A N3B C41 126.3(13) . 1_666 ?
C44 N3B C41 110.6(12) . 1_666 ?
C41B N3B C41 22.0(8) 1_666 1_666 ?
N3 N3B C44B 39(2) . . ?
N3A N3B C44B 41.7(10) . . ?
C42 N3B C44B 87.7(10) . . ?
C44A N3B C44B 56.0(10) . . ?
C44 N3B C44B 27.9(8) . . ?
C41B N3B C44B 115.5(13) 1_666 . ?
C41 N3B C44B 95.7(11) 1_666 . ?
N3 N3B C41A 52(2) . 1_666 ?
N3A N3B C41A 49.2(11) . 1_666 ?
C42 N3B C41A 112.1(11) . 1_666 ?
C44A N3B C41A 117.5(12) . 1_666 ?
C44 N3B C41A 97.6(11) . 1_666 ?
C41B N3B C41A 36.5(10) 1_666 1_666 ?
C41 N3B C41A 15.0(8) 1_666 1_666 ?
C44B N3B C41A 80.8(10) . 1_666 ?
C42 N4 C43 105.6(7) . . ?
C42 N4 C43B 106.1(8) . . ?
C43 N4 C43B 25.8(8) . . ?
C42 N4 C43A 99.9(8) . . ?
C43 N4 C43A 30.5(8) . . ?
C43B N4 C43A 56.2(9) . . ?
C42 N4 Ni1 126.5(4) . . ?
C43 N4 Ni1 127.8(7) . . ?
C43B N4 Ni1 122.7(7) . . ?
C43A N4 Ni1 123.8(7) . . ?
C47 N5 C45 104.2(5) . . ?
C47 N5 Ni1 127.8(4) . . ?
C45 N5 Ni1 127.9(4) . . ?
C47 N6 C46 106.0(5) . . ?
C47 N6 C48' 131.9(8) . . ?
C46 N6 C48' 121.6(8) . . ?
C47 N6 C48 116.6(7) . . ?
C46 N6 C48 136.7(8) . . ?
C48' N6 C48 20.5(7) . . ?
C1 O1 Ni2 144.2(3) . . ?
C1 O2 Ni1 129.5(3) . . ?
C17 O3 Ni1 126.7(3) . 1_445 ?
C18 O5 Ni2 133.7(3) . . ?
C18 O6 Ni1 131.1(3) . . ?
C34 O7 Ni2 116.7(3) . 1_565 ?
C34 O7 Ni2 122.5(3) . 2_666 ?
Ni2 O7 Ni2 101.61(11) 1_565 2_666 ?
Ni2 O9 Ni1 116.73(13) . . ?
N4 Ni1 O2 87.10(14) . . ?
N4 Ni1 O6 87.76(17) . . ?
O2 Ni1 O6 99.23(14) . . ?
N4 Ni1 N5 96.86(19) . . ?
O2 Ni1 N5 86.90(15) . . ?
O6 Ni1 N5 172.53(14) . . ?
N4 Ni1 O3 86.87(14) . 1_665 ?
O2 Ni1 O3 171.76(12) . 1_665 ?
O6 Ni1 O3 86.13(13) . 1_665 ?
N5 Ni1 O3 88.25(15) . 1_665 ?
N4 Ni1 O9 175.45(16) . . ?
O2 Ni1 O9 94.86(12) . . ?
O6 Ni1 O9 87.88(12) . . ?
N5 Ni1 O9 87.35(14) . . ?
O3 Ni1 O9 91.56(11) 1_665 . ?
O5 Ni2 O1 101.20(14) . . ?
O5 Ni2 N1 88.77(14) . . ?
O1 Ni2 N1 86.54(15) . . ?
O5 Ni2 O9 87.85(12) . . ?
O1 Ni2 O9 88.04(12) . . ?
N1 Ni2 O9 172.95(14) . . ?
O5 Ni2 O7 170.61(12) . 1_545 ?
O1 Ni2 O7 88.09(13) . 1_545 ?
N1 Ni2 O7 93.24(14) . 1_545 ?
O9 Ni2 O7 91.09(12) . 1_545 ?
O5 Ni2 O7 92.36(12) . 2_666 ?
O1 Ni2 O7 166.39(13) . 2_666 ?
N1 Ni2 O7 92.63(14) . 2_666 ?
O9 Ni2 O7 93.70(11) . 2_666 ?
O7 Ni2 O7 78.39(11) 1_545 2_666 ?

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
O1 C1 C2 C7 3.4(7) . . . . ?
O2 C1 C2 C7 -178.7(5) . . . . ?
O1 C1 C2 C3 -175.8(5) . . . . ?
O2 C1 C2 C3 2.1(8) . . . . ?
C7 C2 C3 C4 -1.9(9) . . . . ?
C1 C2 C3 C4 177.3(5) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 2.7(9) . . . . ?
C3 C4 C5 C8 -175.9(6) . . . . ?
C4 C5 C6 C7 -1.9(8) . . . . ?
C8 C5 C6 C7 177.0(5) . . . . ?
C4 C5 C6 C14 178.4(5) . . . . ?
C8 C5 C6 C14 -2.7(6) . . . . ?
C5 C6 C7 C2 -0.8(8) . . . . ?
C14 C6 C7 C2 178.8(5) . . . . ?
C3 C2 C7 C6 2.7(8) . . . . ?
C1 C2 C7 C6 -176.5(4) . . . . ?
C4 C5 C8 C13 179.5(6) . . . . ?
C6 C5 C8 C13 0.8(6) . . . . ?
C4 C5 C8 C9 -1.2(11) . . . . ?
C6 C5 C8 C9 -179.9(6) . . . . ?
C13 C8 C9 C10 -0.9(9) . . . . ?
C5 C8 C9 C10 179.9(6) . . . . ?
C8 C9 C10 C11 1.9(9) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
C9 C10 C11 C17 176.1(5) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C17 C11 C12 C13 -177.0(4) . . . . ?
C11 C12 C13 C8 0.0(7) . . . . ?
C11 C12 C13 C14 177.6(5) . . . . ?
C9 C8 C13 C12 0.0(8) . . . . ?
C5 C8 C13 C12 179.4(5) . . . . ?
C9 C8 C13 C14 -178.0(5) . . . . ?
C5 C8 C13 C14 1.4(6) . . . . ?
C12 C13 C14 C6 179.4(5) . . . . ?
C8 C13 C14 C6 -2.8(6) . . . . ?
C12 C13 C14 C15 -62.4(7) . . . . ?
C8 C13 C14 C15 115.4(5) . . . . ?
C12 C13 C14 C16 61.0(7) . . . . ?
C8 C13 C14 C16 -121.2(5) . . . . ?
C7 C6 C14 C13 -176.4(5) . . . . ?
C5 C6 C14 C13 3.3(6) . . . . ?
C7 C6 C14 C15 65.6(7) . . . . ?
C5 C6 C14 C15 -114.7(5) . . . . ?
C7 C6 C14 C16 -57.4(7) . . . . ?
C5 C6 C14 C16 122.3(5) . . . . ?
C12 C11 C17 O4 5.4(6) . . . . ?
C10 C11 C17 O4 -172.5(5) . . . . ?
C12 C11 C17 O3 -176.2(4) . . . . ?
C10 C11 C17 O3 5.9(7) . . . . ?
O5 C18 C19 C24 -158.3(4) . . . . ?
O6 C18 C19 C24 22.0(6) . . . . ?
O5 C18 C19 C20 15.5(6) . . . . ?
O6 C18 C19 C20 -164.2(4) . . . . ?
C24 C19 C20 C21 1.5(7) . . . . ?
C18 C19 C20 C21 -172.4(4) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 -2.8(7) . . . . ?
C20 C21 C22 C25 175.3(5) . . . . ?
C21 C22 C23 C24 2.4(7) . . . . ?
C25 C22 C23 C24 -176.1(4) . . . . ?
C21 C22 C23 C31 178.6(4) . . . . ?
C25 C22 C23 C31 0.1(5) . . . . ?
C20 C19 C24 C23 -1.8(7) . . . . ?
C18 C19 C24 C23 171.9(4) . . . . ?
C22 C23 C24 C19 0.0(7) . . . . ?
C31 C23 C24 C19 -175.4(5) . . . . ?
C21 C22 C25 C26 0.6(9) . . . . ?
C23 C22 C25 C26 178.9(5) . . . . ?
C21 C22 C25 C30 -178.4(5) . . . . ?
C23 C22 C25 C30 -0.1(5) . . . . ?
C30 C25 C26 C27 -1.1(7) . . . . ?
C22 C25 C26 C27 180.0(5) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C27 C28 C29 1.4(7) . . . . ?
C26 C27 C28 C34 -178.5(4) . . . . ?
C27 C28 C29 C30 -1.5(7) . . . . ?
C34 C28 C29 C30 178.4(4) . . . . ?
C28 C29 C30 C25 0.2(7) . . . . ?
C28 C29 C30 C31 -179.5(5) . . . . ?
C26 C25 C30 C29 1.1(7) . . . . ?
C22 C25 C30 C29 -179.8(4) . . . . ?
C26 C25 C30 C31 -179.1(4) . . . . ?
C22 C25 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 59.9(7) . . . . ?
C25 C30 C31 C32 -119.9(4) . . . . ?
C29 C30 C31 C23 179.8(5) . . . . ?
C25 C30 C31 C23 0.0(5) . . . . ?
C29 C30 C31 C33 -61.8(7) . . . . ?
C25 C30 C31 C33 118.4(4) . . . . ?
C24 C23 C31 C30 175.6(5) . . . . ?
C22 C23 C31 C30 -0.1(5) . . . . ?
C24 C23 C31 C32 -66.6(7) . . . . ?
C22 C23 C31 C32 117.8(5) . . . . ?
C24 C23 C31 C33 57.0(7) . . . . ?
C22 C23 C31 C33 -118.7(4) . . . . ?
C29 C28 C34 O8 7.5(7) . . . . ?
C27 C28 C34 O8 -172.7(4) . . . . ?
C29 C28 C34 O7 -169.9(4) . . . . ?
C27 C28 C34 O7 9.9(7) . . . . ?
N1 C35 C36 N2 3.6(9) . . . . ?
N2 C38 C39 C40 173.4(5) . . . . ?
C38 C39 C40 C41B -97.6(11) . . . . ?
C38 C39 C40 C41 -123.0(9) . . . . ?
C38 C39 C40 C41A -143.3(9) . . . . ?
C41B C40 C41 C41A 179(6) . . . . ?
C39 C40 C41 C41A -83(4) . . . . ?
C39 C40 C41 C41B 98(3) . . . . ?
C41A C40 C41 C41B -179(6) . . . . ?
C41B C40 C41 N3 78(3) . . . 1_444 ?
C39 C40 C41 N3 175.9(11) . . . 1_444 ?
C41A C40 C41 N3 -101(4) . . . 1_444 ?
C41B C40 C41 N3A 99(4) . . . 1_444 ?
C39 C40 C41 N3A -162.4(13) . . . 1_444 ?
C41A C40 C41 N3A -80(4) . . . 1_444 ?
C41B C40 C41 N3B 59(3) . . . 1_444 ?
C39 C40 C41 N3B 157.5(8) . . . 1_444 ?
C41A C40 C41 N3B -120(4) . . . 1_444 ?
N3 C41 C41A C41B 110(21) 1_444 . . . ?
C40 C41 C41A C41B -3(19) . . . . ?
N3A C41 C41A C41B 117(20) 1_444 . . . ?
N3B C41 C41A C41B 104(21) 1_444 . . . ?
C41B C41 C41A N3A -117(20) . . . 1_444 ?
N3 C41 C41A N3A -7.2(15) 1_444 . . 1_444 ?
C40 C41 C41A N3A -120.3(13) . . . 1_444 ?
N3B C41 C41A N3A -14(3) 1_444 . . 1_444 ?
C41B C41 C41A N3 -110(21) . . . 1_444 ?
C40 C41 C41A N3 -113.1(19) . . . 1_444 ?
N3A C41 C41A N3 7.2(15) 1_444 . . 1_444 ?
N3B C41 C41A N3 -6.4(15) 1_444 . . 1_444 ?
C41B C41 C41A C40 3(19) . . . . ?
N3 C41 C41A C40 113.1(19) 1_444 . . . ?
N3A C41 C41A C40 120.3(13) 1_444 . . . ?
N3B C41 C41A C40 107(3) 1_444 . . . ?
C41B C41 C41A N3B -104(21) . . . 1_444 ?
N3 C41 C41A N3B 6.4(15) 1_444 . . 1_444 ?
C40 C41 C41A N3B -107(3) . . . 1_444 ?
N3A C41 C41A N3B 14(3) 1_444 . . 1_444 ?
C41B C40 C41A C41 -1(4) . . . . ?
C39 C40 C41A C41 103(3) . . . . ?
C41 C40 C41A C41B 1(4) . . . . ?
C39 C40 C41A C41B 103.6(13) . . . . ?
C41B C40 C41A N3A 66.0(17) . . . 1_444 ?
C41 C40 C41A N3A 66(3) . . . 1_444 ?
C39 C40 C41A N3A 169.6(12) . . . 1_444 ?
C41B C40 C41A N3 54.5(14) . . . 1_444 ?
C41 C40 C41A N3 55(3) . . . 1_444 ?
C39 C40 C41A N3 158.1(8) . . . 1_444 ?
C41B C40 C41A N3B 45.0(13) . . . 1_444 ?
C41 C40 C41A N3B 46(3) . . . 1_444 ?
C39 C40 C41A N3B 148.6(7) . . . 1_444 ?
N3 C41 C41B C41A -111(21) 1_444 . . . ?
C40 C41 C41B C41A 3(21) . . . . ?
N3A C41 C41B C41A -113(21) 1_444 . . . ?
N3B C41 C41B C41A -111(20) 1_444 . . . ?
C41A C41 C41B C40 -3(21) . . . . ?
N3 C41 C41B C40 -114.7(10) 1_444 . . . ?
N3A C41 C41B C40 -116.2(17) 1_444 . . . ?
N3B C41 C41B C40 -114.3(14) 1_444 . . . ?
C41A C41 C41B N3B 111(20) . . . 1_444 ?
N3 C41 C41B N3B -0.4(14) 1_444 . . 1_444 ?
C40 C41 C41B N3B 114.3(14) . . . 1_444 ?
N3A C41 C41B N3B -2(2) 1_444 . . 1_444 ?
C41A C41 C41B N3 111(21) . . . 1_444 ?
C40 C41 C41B N3 114.7(10) . . . 1_444 ?
N3A C41 C41B N3 -1.5(15) 1_444 . . 1_444 ?
N3B C41 C41B N3 0.4(14) 1_444 . . 1_444 ?
C41A C41 C41B N3A 113(21) . . . 1_444 ?
N3 C41 C41B N3A 1.5(15) 1_444 . . 1_444 ?
C40 C41 C41B N3A 116.2(17) . . . 1_444 ?
N3B C41 C41B N3A 2(2) 1_444 . . 1_444 ?
N3A C41A C41B C41 62(20) 1_444 . . . ?
N3 C41A C41B C41 66(20) 1_444 . . . ?
C40 C41A C41B C41 -177(21) . . . . ?
N3B C41A C41B C41 69(20) 1_444 . . . ?
C41 C41A C41B C40 177(21) . . . . ?
N3A C41A C41B C40 -121.5(13) 1_444 . . . ?
N3 C41A C41B C40 -117.2(12) 1_444 . . . ?
N3B C41A C41B C40 -114.1(14) 1_444 . . . ?
C41 C41A C41B N3B -69(20) . . . 1_444 ?
N3A C41A C41B N3B -7.4(12) 1_444 . . 1_444 ?
N3 C41A C41B N3B -3.1(9) 1_444 . . 1_444 ?
C40 C41A C41B N3B 114.1(14) . . . 1_444 ?
C41 C41A C41B N3 -66(20) . . . 1_444 ?
N3A C41A C41B N3 -4.3(10) 1_444 . . 1_444 ?
C40 C41A C41B N3 117.2(12) . . . 1_444 ?
N3B C41A C41B N3 3.1(9) 1_444 . . 1_444 ?
C41 C41A C41B N3A -62(20) . . . 1_444 ?
N3 C41A C41B N3A 4.3(10) 1_444 . . 1_444 ?
C40 C41A C41B N3A 121.5(13) . . . 1_444 ?
N3B C41A C41B N3A 7.4(12) 1_444 . . 1_444 ?
C39 C40 C41B C41 -90(3) . . . . ?
C41A C40 C41B C41 0(3) . . . . ?
C41 C40 C41B C41A 0(3) . . . . ?
C39 C40 C41B C41A -90.7(13) . . . . ?
C41 C40 C41B N3B -90(3) . . . 1_444 ?
C39 C40 C41B N3B 179.6(12) . . . 1_444 ?
C41A C40 C41B N3B -89.7(18) . . . 1_444 ?
C41 C40 C41B N3 -67(3) . . . 1_444 ?
C39 C40 C41B N3 -157.7(12) . . . 1_444 ?
C41A C40 C41B N3 -67.0(16) . . . 1_444 ?
C41 C40 C41B N3A -49(3) . . . 1_444 ?
C39 C40 C41B N3A -138.9(11) . . . 1_444 ?
C41A C40 C41B N3A -48.2(14) . . . 1_444 ?
C43B C43 C43A C44B -78(49) . . . . ?
N4 C43 C43A C44B -103.4(14) . . . . ?
C44 C43 C43A C44B 5.5(16) . . . . ?
C44A C43 C43A C44B 2(2) . . . . ?
N4 C43 C43A C43B -25(48) . . . . ?
C44 C43 C43A C43B 83(48) . . . . ?
C44A C43 C43A C43B 80(48) . . . . ?
C44B C43 C43A C43B 78(48) . . . . ?
C43B C43 C43A C44 -83(48) . . . . ?
N4 C43 C43A C44 -108.9(12) . . . . ?
C44A C43 C43A C44 -3.5(14) . . . . ?
C44B C43 C43A C44 -5.5(16) . . . . ?
C43B C43 C43A N4 25(48) . . . . ?
C44 C43 C43A N4 108.9(12) . . . . ?
C44A C43 C43A N4 105.4(17) . . . . ?
C44B C43 C43A N4 103.4(14) . . . . ?
C43B C43 C43A C44A -80(48) . . . . ?
N4 C43 C43A C44A -105.4(17) . . . . ?
C44 C43 C43A C44A 3.5(14) . . . . ?
C44B C43 C43A C44A -2(2) . . . . ?
C43A C43 C43B C44A 82(48) . . . . ?
N4 C43 C43B C44A 107.5(11) . . . . ?
C44 C43 C43B C44A -1.1(16) . . . . ?
C44B C43 C43B C44A 7(3) . . . . ?
C43A C43 C43B N4 -26(48) . . . . ?
C44 C43 C43B N4 -108.6(12) . . . . ?
C44A C43 C43B N4 -107.5(11) . . . . ?
C44B C43 C43B N4 -100(2) . . . . ?
N4 C43 C43B C43A 26(48) . . . . ?
C44 C43 C43B C43A -83(48) . . . . ?
C44A C43 C43B C43A -82(48) . . . . ?
C44B C43 C43B C43A -74(48) . . . . ?
C43A C43 C43B C44 83(48) . . . . ?
N4 C43 C43B C44 108.6(12) . . . . ?
C44A C43 C43B C44 1.1(16) . . . . ?
C44B C43 C43B C44 8.5(19) . . . . ?
C44B C43A C43B C43 102(49) . . . . ?
C44 C43A C43B C43 96(48) . . . . ?
N4 C43A C43B C43 -154(49) . . . . ?
C44A C43A C43B C43 98(49) . . . . ?
C43 C43A C43B C44A -98(48) . . . . ?
C44B C43A C43B C44A 4.3(15) . . . . ?
C44 C43A C43B C44A -2.5(12) . . . . ?
N4 C43A C43B C44A 108.0(12) . . . . ?
C43 C43A C43B N4 154(49) . . . . ?
C44B C43A C43B N4 -103.7(14) . . . . ?
C44 C43A C43B N4 -110.4(11) . . . . ?
C44A C43A C43B N4 -108.0(12) . . . . ?
C43 C43A C43B C44 -96(48) . . . . ?
C44B C43A C43B C44 6.7(13) . . . . ?
N4 C43A C43B C44 110.4(11) . . . . ?
C44A C43A C43B C44 2.5(12) . . . . ?
C43B C43 C44 C44A 2(3) . . . . ?
C43A C43 C44 C44A -173(3) . . . . ?
N4 C43 C44 C44A -83(2) . . . . ?
C44B C43 C44 C44A -165(3) . . . . ?
C43B C43 C44 C44B 167(3) . . . . ?
C43A C43 C44 C44B -8(2) . . . . ?
N4 C43 C44 C44B 83(2) . . . . ?
C44A C43 C44 C44B 165(3) . . . . ?
C43B C43 C44 N3 90(3) . . . . ?
C43A C43 C44 N3 -85(2) . . . . ?
N4 C43 C44 N3 5.2(19) . . . . ?
C44A C43 C44 N3 88(2) . . . . ?
C44B C43 C44 N3 -77.5(19) . . . . ?
C43B C43 C44 N3B 67(3) . . . . ?
C43A C43 C44 N3B -108.0(19) . . . . ?
N4 C43 C44 N3B -17.3(17) . . . . ?
C44A C43 C44 N3B 65(2) . . . . ?
C44B C43 C44 N3B -100(2) . . . . ?
C43B C43 C44 N3A 112(3) . . . . ?
C43A C43 C44 N3A -63(2) . . . . ?
N4 C43 C44 N3A 27.7(19) . . . . ?
C44A C43 C44 N3A 110(2) . . . . ?
C44B C43 C44 N3A -55.0(16) . . . . ?
C43B C43 C44 C43A 175(4) . . . . ?
N4 C43 C44 C43A 91(2) . . . . ?
C44A C43 C44 C43A 173(3) . . . . ?
C44B C43 C44 C43A 8(2) . . . . ?
C43A C43 C44 C43B -175(4) . . . . ?
N4 C43 C44 C43B -85(2) . . . . ?
C44A C43 C44 C43B -2(3) . . . . ?
C44B C43 C44 C43B -167(3) . . . . ?
C43 C43A C44 C44A 7(3) . . . . ?
C44B C43A C44 C44A -163(4) . . . . ?
C43B C43A C44 C44A 5(2) . . . . ?
N4 C43A C44 C44A -45(3) . . . . ?
C43 C43A C44 C44B 171(3) . . . . ?
C43B C43A C44 C44B 168(2) . . . . ?
N4 C43A C44 C44B 118(2) . . . . ?
C44A C43A C44 C44B 163(4) . . . . ?
C43 C43A C44 N3 102(2) . . . . ?
C44B C43A C44 N3 -68.6(19) . . . . ?
C43B C43A C44 N3 99.7(14) . . . . ?
N4 C43A C44 N3 49.5(14) . . . . ?
C44A C43A C44 N3 95(3) . . . . ?
C44B C43A C44 C43 -171(3) . . . . ?
C43B C43A C44 C43 -2.2(17) . . . . ?
N4 C43A C44 C43 -52.5(15) . . . . ?
C44A C43A C44 C43 -7(3) . . . . ?
C43 C43A C44 N3B 81(2) . . . . ?
C44B C43A C44 N3B -90(2) . . . . ?
C43B C43A C44 N3B 78.5(14) . . . . ?
N4 C43A C44 N3B 28.2(15) . . . . ?
C44A C43A C44 N3B 73(2) . . . . ?
C43 C43A C44 N3A 122.0(19) . . . . ?
C44B C43A C44 N3A -48.6(17) . . . . ?
C43B C43A C44 N3A 119.8(13) . . . . ?
N4 C43A C44 N3A 69.5(12) . . . . ?
C44A C43A C44 N3A 115(3) . . . . ?
C43 C43A C44 C43B 2.2(17) . . . . ?
C44B C43A C44 C43B -168(2) . . . . ?
N4 C43A C44 C43B -50.3(9) . . . . ?
C44A C43A C44 C43B -5(2) . . . . ?
C43 C43B C44 C44A -178(4) . . . . ?
N4 C43B C44 C44A -113(2) . . . . ?
C43A C43B C44 C44A -175(3) . . . . ?
C43 C43B C44 C44B -14(3) . . . . ?
C44A C43B C44 C44B 164(4) . . . . ?
N4 C43B C44 C44B 51(2) . . . . ?
C43A C43B C44 C44B -11(2) . . . . ?
C43 C43B C44 N3 -96(3) . . . . ?
C44A C43B C44 N3 81(2) . . . . ?
N4 C43B C44 N3 -31.8(15) . . . . ?
C43A C43B C44 N3 -93.1(15) . . . . ?
C44A C43B C44 C43 178(4) . . . . ?
N4 C43B C44 C43 64(2) . . . . ?
C43A C43B C44 C43 3(2) . . . . ?
C43 C43B C44 N3B -115(3) . . . . ?
C44A C43B C44 N3B 63(2) . . . . ?
N4 C43B C44 N3B -50.7(12) . . . . ?
C43A C43B C44 N3B -112.0(13) . . . . ?
C43 C43B C44 N3A -76(3) . . . . ?
C44A C43B C44 N3A 101(3) . . . . ?
N4 C43B C44 N3A -12.1(17) . . . . ?
C43A C43B C44 N3A -73.4(15) . . . . ?
C43 C43B C44 C43A -3(2) . . . . ?
C44A C43B C44 C43A 175(3) . . . . ?
N4 C43B C44 C43A 61.3(11) . . . . ?
C44B C44 C44A C43B -66(12) . . . . ?
N3 C44 C44A C43B -106.2(13) . . . . ?
C43 C44 C44A C43B -1.0(14) . . . . ?
N3B C44 C44A C43B -106.0(13) . . . . ?
N3A C44 C44A C43B -107.6(17) . . . . ?
C43A C44 C44A C43B -5(2) . . . . ?
C44B C44 C44A N3B 40(12) . . . . ?
N3 C44 C44A N3B -0.2(12) . . . . ?
C43 C44 C44A N3B 105.0(11) . . . . ?
N3A C44 C44A N3B -1.6(18) . . . . ?
C43A C44 C44A N3B 101.0(18) . . . . ?
C43B C44 C44A N3B 106.0(13) . . . . ?
C44B C44 C44A C43 -65(12) . . . . ?
N3 C44 C44A C43 -105.2(11) . . . . ?
N3B C44 C44A C43 -105.0(11) . . . . ?
N3A C44 C44A C43 -106.6(18) . . . . ?
C43A C44 C44A C43 -4.0(15) . . . . ?
C43B C44 C44A C43 1.0(14) . . . . ?
C44B C44 C44A N3 40(11) . . . . ?
C43 C44 C44A N3 105.2(11) . . . . ?
N3B C44 C44A N3 0.2(12) . . . . ?
N3A C44 C44A N3 -1.4(13) . . . . ?
C43A C44 C44A N3 101.3(19) . . . . ?
C43B C44 C44A N3 106.2(13) . . . . ?
N3 C44 C44A C44B -40(11) . . . . ?
C43 C44 C44A C44B 65(12) . . . . ?
N3B C44 C44A C44B -40(12) . . . . ?
N3A C44 C44A C44B -41(11) . . . . ?
C43A C44 C44A C44B 61(11) . . . . ?
C43B C44 C44A C44B 66(12) . . . . ?
C44B C44 C44A N3A 41(11) . . . . ?
N3 C44 C44A N3A 1.4(13) . . . . ?
C43 C44 C44A N3A 106.6(18) . . . . ?
N3B C44 C44A N3A 1.6(18) . . . . ?
C43A C44 C44A N3A 103(2) . . . . ?
C43B C44 C44A N3A 107.6(17) . . . . ?
C44B C44 C44A C43A -61(11) . . . . ?
N3 C44 C44A C43A -101.3(19) . . . . ?
C43 C44 C44A C43A 4.0(16) . . . . ?
N3B C44 C44A C43A -101.0(18) . . . . ?
N3A C44 C44A C43A -103(2) . . . . ?
C43B C44 C44A C43A 5(2) . . . . ?
C43 C43B C44A C44 2(3) . . . . ?
N4 C43B C44A C44 72(2) . . . . ?
C43A C43B C44A C44 5(2) . . . . ?
C43 C43B C44A N3B -83(3) . . . . ?
N4 C43B C44A N3B -13.1(19) . . . . ?
C43A C43B C44A N3B -80.1(15) . . . . ?
C44 C43B C44A N3B -85(2) . . . . ?
N4 C43B C44A C43 70(2) . . . . ?
C43A C43B C44A C43 3(2) . . . . ?
C44 C43B C44A C43 -2(3) . . . . ?
C43 C43B C44A N3 -60(3) . . . . ?
N4 C43B C44A N3 9.4(18) . . . . ?
C43A C43B C44A N3 -57.7(15) . . . . ?
C44 C43B C44A N3 -62(2) . . . . ?
C43 C43B C44A C44B -6(2) . . . . ?
N4 C43B C44A C44B 63.5(14) . . . . ?
C43A C43B C44A C44B -3.5(12) . . . . ?
C44 C43B C44A C44B -8.2(18) . . . . ?
C43 C43B C44A N3A -45(3) . . . . ?
N4 C43B C44A N3A 24.5(16) . . . . ?
C43A C43B C44A N3A -42.5(13) . . . . ?
C44 C43B C44A N3A -47.2(19) . . . . ?
C43 C43B C44A C43A -3(2) . . . . ?
N4 C43B C44A C43A 67.0(12) . . . . ?
C44 C43B C44A C43A -5(2) . . . . ?
C43B C43 C44A C44 -178(3) . . . . ?
C43A C43 C44A C44 7(3) . . . . ?
N4 C43 C44A C44 106(2) . . . . ?
C44B C43 C44A C44 9(2) . . . . ?
C43A C43 C44A C43B -175(4) . . . . ?
N4 C43 C44A C43B -77(2) . . . . ?
C44 C43 C44A C43B 178(3) . . . . ?
C44B C43 C44A C43B -173(3) . . . . ?
C43B C43 C44A N3B 103(3) . . . . ?
C43A C43 C44A N3B -72(2) . . . . ?
N4 C43 C44A N3B 26.7(17) . . . . ?
C44 C43 C44A N3B -79(2) . . . . ?
C44B C43 C44A N3B -69.9(13) . . . . ?
C43B C43 C44A N3 123(3) . . . . ?
C43A C43 C44A N3 -52(2) . . . . ?
N4 C43 C44A N3 46.5(14) . . . . ?
C44 C43 C44A N3 -59.1(19) . . . . ?
C44B C43 C44A N3 -50.1(11) . . . . ?
C43B C43 C44A C44B 173(3) . . . . ?
C43A C43 C44A C44B -2(2) . . . . ?
N4 C43 C44A C44B 96.6(13) . . . . ?
C44 C43 C44A C44B -9(2) . . . . ?
C43B C43 C44A N3A 137(2) . . . . ?
C43A C43 C44A N3A -38(2) . . . . ?
N4 C43 C44A N3A 60.1(12) . . . . ?
C44 C43 C44A N3A -45.6(19) . . . . ?
C44B C43 C44A N3A -36.5(9) . . . . ?
C43B C43 C44A C43A 175(4) . . . . ?
N4 C43 C44A C43A 98(2) . . . . ?
C44 C43 C44A C43A -7(3) . . . . ?
C44B C43 C44A C43A 2(2) . . . . ?
C43 C43A C44A C44 -171(4) . . . . ?
C44B C43A C44A C44 12(3) . . . . ?
C43B C43A C44A C44 -173(3) . . . . ?
N4 C43A C44A C44 133(3) . . . . ?
C43 C43A C44A C43B 3(2) . . . . ?
C44B C43A C44A C43B -174.8(19) . . . . ?
C44 C43A C44A C43B 173(3) . . . . ?
N4 C43A C44A C43B -53.3(11) . . . . ?
C43 C43A C44A N3B 111(2) . . . . ?
C44B C43A C44A N3B -66.3(14) . . . . ?
C43B C43A C44A N3B 108.5(15) . . . . ?
C44 C43A C44A N3B -78(3) . . . . ?
N4 C43A C44A N3B 55.2(11) . . . . ?
C44B C43A C44A C43 -178(3) . . . . ?
C43B C43A C44A C43 -3(2) . . . . ?
C44 C43A C44A C43 171(4) . . . . ?
N4 C43A C44A C43 -56.1(19) . . . . ?
C43 C43A C44A N3 127(2) . . . . ?
C44B C43A C44A N3 -50.9(13) . . . . ?
C43B C43A C44A N3 123.9(15) . . . . ?
C44 C43A C44A N3 -63(2) . . . . ?
N4 C43A C44A N3 70.5(9) . . . . ?
C43 C43A C44A C44B 178(3) . . . . ?
C43B C43A C44A C44B 174.8(19) . . . . ?
C44 C43A C44A C44B -12(3) . . . . ?
N4 C43A C44A C44B 121.4(15) . . . . ?
C43 C43A C44A N3A 139(2) . . . . ?
C44B C43A C44A N3A -39.0(12) . . . . ?
C43B C43A C44A N3A 135.7(14) . . . . ?
C44 C43A C44A N3A -51(2) . . . . ?
N4 C43A C44A N3A 82.4(9) . . . . ?
C44A C44 C44B N3A -47(12) . . . . ?
N3 C44 C44B N3A -6.2(12) . . . . ?
C43 C44 C44B N3A -111.7(13) . . . . ?
N3B C44 C44B N3A -10.4(15) . . . . ?
C43A C44 C44B N3A -116.7(16) . . . . ?
C43B C44 C44B N3A -106.3(16) . . . . ?
C44A C44 C44B C43A 70(12) . . . . ?
N3 C44 C44B C43A 110.5(13) . . . . ?
C43 C44 C44B C43A 5.0(14) . . . . ?
N3B C44 C44B C43A 106.3(14) . . . . ?
N3A C44 C44B C43A 116.7(16) . . . . ?
C43B C44 C44B C43A 10.3(19) . . . . ?
C44A C44 C44B N3 -41(12) . . . . ?
C43 C44 C44B N3 -105.5(11) . . . . ?
N3B C44 C44B N3 -4.2(11) . . . . ?
N3A C44 C44B N3 6.2(12) . . . . ?
C43A C44 C44B N3 -110.5(13) . . . . ?
C43B C44 C44B N3 -100.2(15) . . . . ?
N3 C44 C44B C44A 41(12) . . . . ?
C43 C44 C44B C44A -65(12) . . . . ?
N3B C44 C44B C44A 37(11) . . . . ?
N3A C44 C44B C44A 47(12) . . . . ?
C43A C44 C44B C44A -70(12) . . . . ?
C43B C44 C44B C44A -59(11) . . . . ?
C44A C44 C44B C43 65(12) . . . . ?
N3 C44 C44B C43 105.5(11) . . . . ?
N3B C44 C44B C43 101.3(14) . . . . ?
N3A C44 C44B C43 111.7(13) . . . . ?
C43A C44 C44B C43 -5.0(15) . . . . ?
C43B C44 C44B C43 5.3(12) . . . . ?
C44A C44 C44B N3B -37(11) . . . . ?
N3 C44 C44B N3B 4.2(11) . . . . ?
C43 C44 C44B N3B -101.3(14) . . . . ?
N3A C44 C44B N3B 10.4(15) . . . . ?
C43A C44 C44B N3B -106.3(14) . . . . ?
C43B C44 C44B N3B -95.9(17) . . . . ?
C43 C43A C44B C44 -9(2) . . . . ?
C43B C43A C44B C44 -10(2) . . . . ?
N4 C43A C44B C44 -66(2) . . . . ?
C44A C43A C44B C44 -6.8(15) . . . . ?
C43 C43A C44B N3A 77(3) . . . . ?
C43B C43A C44B N3A 75(2) . . . . ?
C44 C43A C44B N3A 85(2) . . . . ?
N4 C43A C44B N3A 19(2) . . . . ?
C44A C43A C44B N3A 78.6(18) . . . . ?
C43 C43A C44B N3 55(2) . . . . ?
C43B C43A C44B N3 53.0(17) . . . . ?
C44 C43A C44B N3 63.4(17) . . . . ?
N4 C43A C44B N3 -3.0(19) . . . . ?
C44A C43A C44B N3 56.7(12) . . . . ?
C43 C43A C44B C44A -2(2) . . . . ?
C43B C43A C44B C44A -3.7(13) . . . . ?
C44 C43A C44B C44A 6.8(15) . . . . ?
N4 C43A C44B C44A -59.7(13) . . . . ?
C43B C43A C44B C43 -2.0(15) . . . . ?
C44 C43A C44B C43 9(2) . . . . ?
N4 C43A C44B C43 -58.0(17) . . . . ?
C44A C43A C44B C43 2(2) . . . . ?
C43 C43A C44B N3B 42(2) . . . . ?
C43B C43A C44B N3B 40.1(14) . . . . ?
C44 C43A C44B N3B 50.6(15) . . . . ?
N4 C43A C44B N3B -15.9(16) . . . . ?
C44A C43A C44B N3B 43.8(9) . . . . ?
C43B C44A C44B C44 114(12) . . . . ?
N3B C44A C44B C44 -139(12) . . . . ?
C43 C44A C44B C44 111(12) . . . . ?
N3 C44A C44B C44 -137(12) . . . . ?
N3A C44A C44B C44 -132(12) . . . . ?
C43A C44A C44B C44 110(12) . . . . ?
C44 C44A C44B N3A 132(12) . . . . ?
C43B C44A C44B N3A -113.8(14) . . . . ?
N3B C44A C44B N3A -7.0(11) . . . . ?
C43 C44A C44B N3A -116.6(14) . . . . ?
N3 C44A C44B N3A -4.2(11) . . . . ?
C43A C44A C44B N3A -117.7(16) . . . . ?
C44 C44A C44B C43A -110(12) . . . . ?
C43B C44A C44B C43A 3.9(14) . . . . ?
N3B C44A C44B C43A 110.6(14) . . . . ?
C43 C44A C44B C43A 1.1(12) . . . . ?
N3 C44A C44B C43A 113.5(14) . . . . ?
N3A C44A C44B C43A 117.7(16) . . . . ?
C44 C44A C44B N3 137(12) . . . . ?
C43B C44A C44B N3 -109.6(13) . . . . ?
N3B C44A C44B N3 -2.8(10) . . . . ?
C43 C44A C44B N3 -112.4(12) . . . . ?
N3A C44A C44B N3 4.2(11) . . . . ?
C43A C44A C44B N3 -113.5(14) . . . . ?
C44 C44A C44B C43 -111(12) . . . . ?
C43B C44A C44B C43 2.8(11) . . . . ?
N3B C44A C44B C43 109.6(12) . . . . ?
N3 C44A C44B C43 112.4(12) . . . . ?
N3A C44A C44B C43 116.6(14) . . . . ?
C43A C44A C44B C43 -1.1(12) . . . . ?
C44 C44A C44B N3B 139(12) . . . . ?
C43B C44A C44B N3B -106.8(13) . . . . ?
C43 C44A C44B N3B -109.6(12) . . . . ?
N3 C44A C44B N3B 2.8(10) . . . . ?
N3A C44A C44B N3B 7.0(11) . . . . ?
C43A C44A C44B N3B -110.6(14) . . . . ?
C43B C43 C44B C44 -16(4) . . . . ?
C43A C43 C44B C44 170(3) . . . . ?
N4 C43 C44B C44 -106.5(19) . . . . ?
C44A C43 C44B C44 -8.0(17) . . . . ?
C43B C43 C44B N3A 60(4) . . . . ?
C43A C43 C44B N3A -115(2) . . . . ?
N4 C43 C44B N3A -30.9(18) . . . . ?
C44 C43 C44B N3A 76(2) . . . . ?
C44A C43 C44B N3A 67.6(15) . . . . ?
C43B C43 C44B C43A 174(4) . . . . ?
N4 C43 C44B C43A 84(2) . . . . ?
C44 C43 C44B C43A -170(3) . . . . ?
C44A C43 C44B C43A -178(2) . . . . ?
C43B C43 C44B N3 46(3) . . . . ?
C43A C43 C44B N3 -129(2) . . . . ?
N4 C43 C44B N3 -45.0(13) . . . . ?
C44 C43 C44B N3 61.5(17) . . . . ?
C44A C43 C44B N3 53.5(11) . . . . ?
C43B C43 C44B C44A -8(3) . . . . ?
C43A C43 C44B C44A 178(2) . . . . ?
N4 C43 C44B C44A -98.5(13) . . . . ?
C44 C43 C44B C44A 8.0(17) . . . . ?
C43B C43 C44B N3B 37(3) . . . . ?
C43A C43 C44B N3B -138(2) . . . . ?
N4 C43 C44B N3B -54.2(10) . . . . ?
C44 C43 C44B N3B 52.3(16) . . . . ?
C44A C43 C44B N3B 44.3(9) . . . . ?
N5 C45 C46 N6 0.0(9) . . . . ?
C49' C48 C48' C49 32(4) . . . . ?
N6 C48 C48' C49 140(3) . . . . ?
C49 C48 C48' N6 -140(3) . . . . ?
C49' C48 C48' N6 -108.7(11) . . . . ?
C49 C48 C48' C49' -32(4) . . . . ?
N6 C48 C48' C49' 108.7(11) . . . . ?
N6 C48' C49 C48 114(5) . . . . ?
C49' C48' C49 C48 34(4) . . . . ?
C48 C48' C49 C49' -34(4) . . . . ?
N6 C48' C49 C49' 81(2) . . . . ?
C48 C48' C49 C49' 47(5) . . . 2_757 ?
N6 C48' C49 C49' 160.9(15) . . . 2_757 ?
C49' C48' C49 C49' 80.2(18) . . . 2_757 ?
C49' C48 C49 C48' -142(5) . . . . ?
N6 C48 C49 C48' -40(4) . . . . ?
C48' C48 C49 C49' 142(5) . . . . ?
N6 C48 C49 C49' 102.3(13) . . . . ?
C48' C48 C49 C49' -140(4) . . . 2_757 ?
C49' C48 C49 C49' 77.5(14) . . . 2_757 ?
N6 C48 C49 C49' 179.8(11) . . . 2_757 ?
C48' C49 C49' C48 11.8(14) . . . . ?
C49' C49 C49' C48 -113.0(13) 2_757 . . . ?
C48' C49 C49' C49 124.8(16) . . . 2_757 ?
C48 C49 C49' C49 113.0(13) . . . 2_757 ?
C49' C49 C49' C49 0.000(2) 2_757 . . 2_757 ?
C48 C49 C49' C48' -11.8(14) . . . . ?
C49' C49 C49' C48' -124.8(16) 2_757 . . . ?
C48' C48 C49' C49 -25(3) . . . . ?
N6 C48 C49' C49 -99.5(13) . . . . ?
C48' C48 C49' C49 -103(3) . . . 2_757 ?
C49 C48 C49' C49 -78.8(14) . . . 2_757 ?
N6 C48 C49' C49 -178.3(11) . . . 2_757 ?
C49 C48 C49' C48' 25(3) . . . . ?
N6 C48 C49' C48' -75(3) . . . . ?
C48 C48' C49' C49 148(4) . . . . ?
N6 C48' C49' C49 -134.4(17) . . . . ?
C49 C48' C49' C48 -148(4) . . . . ?
N6 C48' C49' C48 78(3) . . . . ?
C48 C48' C49' C49 84(3) . . . 2_757 ?
C49 C48' C49' C49 -63.5(17) . . . 2_757 ?
N6 C48' C49' C49 162.1(11) . . . 2_757 ?
N2 C37 N1 C35 -0.3(6) . . . . ?
N2 C37 N1 Ni2 -178.9(3) . . . . ?
C36 C35 N1 C37 -2.1(8) . . . . ?
C36 C35 N1 Ni2 176.6(5) . . . . ?
N1 C37 N2 C36 2.4(7) . . . . ?
N1 C37 N2 C38 174.2(5) . . . . ?
C35 C36 N2 C37 -3.6(8) . . . . ?
C35 C36 N2 C38 -174.9(7) . . . . ?
C39 C38 N2 C37 -165.8(6) . . . . ?
C39 C38 N2 C36 4.1(11) . . . . ?
N3B C42 N3 N3A 173(4) . . . . ?
N4 C42 N3 N3A -93(3) . . . . ?
N4 C42 N3 N3B 94(2) . . . . ?
N3A C42 N3 N3B -173(4) . . . . ?
N3B C42 N3 C44 -87(2) . . . . ?
N4 C42 N3 C44 6.6(16) . . . . ?
N3A C42 N3 C44 99(3) . . . . ?
N3B C42 N3 C44B -125(3) . . . . ?
N4 C42 N3 C44B -31.4(15) . . . . ?
N3A C42 N3 C44B 61(3) . . . . ?
N3B C42 N3 C41 85(2) . . . 1_666 ?
N4 C42 N3 C41 178.8(13) . . . 1_666 ?
N3A C42 N3 C41 -88(3) . . . 1_666 ?
N3B C42 N3 C44A -60(2) . . . . ?
N4 C42 N3 C44A 33.8(13) . . . . ?
N3A C42 N3 C44A 127(3) . . . . ?
N3B C42 N3 C41B 61(2) . . . 1_666 ?
N4 C42 N3 C41B 154.9(11) . . . 1_666 ?
N3A C42 N3 C41B -112(3) . . . 1_666 ?
N3B C42 N3 C41A 107(3) . . . 1_666 ?
N4 C42 N3 C41A -158.6(15) . . . 1_666 ?
N3A C42 N3 C41A -66(3) . . . 1_666 ?
C44A C44 N3 N3A -176(3) . . . . ?
C44B C44 N3 N3A 14(3) . . . . ?
C43 C44 N3 N3A 100(3) . . . . ?
N3B C44 N3 N3A -177(4) . . . . ?
C43A C44 N3 N3A 68(3) . . . . ?
C43B C44 N3 N3A 124(3) . . . . ?
C44A C44 N3 N3B 1(3) . . . . ?
C44B C44 N3 N3B -169(3) . . . . ?
C43 C44 N3 N3B -83(3) . . . . ?
N3A C44 N3 N3B 177(4) . . . . ?
C43A C44 N3 N3B -115(2) . . . . ?
C43B C44 N3 N3B -59(2) . . . . ?
C44A C44 N3 C42 76(2) . . . . ?
C44B C44 N3 C42 -93.3(19) . . . . ?
C43 C44 N3 C42 -7.0(19) . . . . ?
N3B C44 N3 C42 76(2) . . . . ?
N3A C44 N3 C42 -107(3) . . . . ?
C43A C44 N3 C42 -39.7(17) . . . . ?
C43B C44 N3 C42 17.0(17) . . . . ?
C44A C44 N3 C44B 169(3) . . . . ?
C43 C44 N3 C44B 86(2) . . . . ?
N3B C44 N3 C44B 169(3) . . . . ?
N3A C44 N3 C44B -14(3) . . . . ?
C43A C44 N3 C44B 53.6(17) . . . . ?
C43B C44 N3 C44B 110(2) . . . . ?
C44A C44 N3 C41 -96(3) . . . 1_666 ?
C44B C44 N3 C41 95(2) . . . 1_666 ?
C43 C44 N3 C41 -178.7(17) . . . 1_666 ?
N3B C44 N3 C41 -96(3) . . . 1_666 ?
N3A C44 N3 C41 81(3) . . . 1_666 ?
C43A C44 N3 C41 148.6(18) . . . 1_666 ?
C43B C44 N3 C41 -154.7(17) . . . 1_666 ?
C44B C44 N3 C44A -169(3) . . . . ?
C43 C44 N3 C44A -83(2) . . . . ?
N3B C44 N3 C44A -1(3) . . . . ?
N3A C44 N3 C44A 176(3) . . . . ?
C43A C44 N3 C44A -116(3) . . . . ?
C43B C44 N3 C44A -59(2) . . . . ?
C44A C44 N3 C41B -67(3) . . . 1_666 ?
C44B C44 N3 C41B 123(2) . . . 1_666 ?
C43 C44 N3 C41B -150.2(17) . . . 1_666 ?
N3B C44 N3 C41B -68(2) . . . 1_666 ?
N3A C44 N3 C41B 109(3) . . . 1_666 ?
C43A C44 N3 C41B 177.1(17) . . . 1_666 ?
C43B C44 N3 C41B -126.2(17) . . . 1_666 ?
C44A C44 N3 C41A -117(2) . . . 1_666 ?
C44B C44 N3 C41A 74(2) . . . 1_666 ?
C43 C44 N3 C41A 160.3(15) . . . 1_666 ?
N3B C44 N3 C41A -117(3) . . . 1_666 ?
N3A C44 N3 C41A 60(2) . . . 1_666 ?
C43A C44 N3 C41A 127.6(16) . . . 1_666 ?
C43B C44 N3 C41A -175.7(14) . . . 1_666 ?
C44 C44B N3 N3A -164(3) . . . . ?
C43A C44B N3 N3A 118(3) . . . . ?
C44A C44B N3 N3A -169(3) . . . . ?
C43 C44B N3 N3A 142(3) . . . . ?
N3B C44B N3 N3A -178(5) . . . . ?
C44 C44B N3 N3B 14(3) . . . . ?
N3A C44B N3 N3B 178(5) . . . . ?
C43A C44B N3 N3B -64(4) . . . . ?
C44A C44B N3 N3B 9(3) . . . . ?
C43 C44B N3 N3B -41(3) . . . . ?
C44 C44B N3 C42 98.3(19) . . . . ?
N3A C44B N3 C42 -98(3) . . . . ?
C43A C44B N3 C42 20(2) . . . . ?
C44A C44B N3 C42 92.9(13) . . . . ?
C43 C44B N3 C42 43.8(14) . . . . ?
N3B C44B N3 C42 84(3) . . . . ?
N3A C44B N3 C44 164(3) . . . . ?
C43A C44B N3 C44 -79(2) . . . . ?
C44A C44B N3 C44 -5.4(17) . . . . ?
C43 C44B N3 C44 -54.5(15) . . . . ?
N3B C44B N3 C44 -14(4) . . . . ?
C44 C44B N3 C41 -112(2) . . . 1_666 ?
N3A C44B N3 C41 52(3) . . . 1_666 ?
C43A C44B N3 C41 169.8(16) . . . 1_666 ?
C44A C44B N3 C41 -117.1(16) . . . 1_666 ?
C43 C44B N3 C41 -166.2(14) . . . 1_666 ?
N3B C44B N3 C41 -126(4) . . . 1_666 ?
C44 C44B N3 C44A 5.4(17) . . . . ?
N3A C44B N3 C44A 169(3) . . . . ?
C43A C44B N3 C44A -73.1(16) . . . . ?
C43 C44B N3 C44A -49.1(10) . . . . ?
N3B C44B N3 C44A -9(3) . . . . ?
C44 C44B N3 C41B -90(3) . . . 1_666 ?
N3A C44B N3 C41B 73(3) . . . 1_666 ?
C43A C44B N3 C41B -169(2) . . . 1_666 ?
C44A C44B N3 C41B -96(2) . . . 1_666 ?
C43 C44B N3 C41B -145(2) . . . 1_666 ?
N3B C44B N3 C41B -104(4) . . . 1_666 ?
C44 C44B N3 C41A -119.7(18) . . . 1_666 ?
N3A C44B N3 C41A 44(3) . . . 1_666 ?
C43A C44B N3 C41A 161.8(15) . . . 1_666 ?
C44A C44B N3 C41A -125.1(13) . . . 1_666 ?
C43 C44B N3 C41A -174.2(12) . . . 1_666 ?
N3B C44B N3 C41A -134(4) . . . 1_666 ?
C44 C44A N3 N3A 4(4) . . . . ?
C43B C44A N3 N3A 89(3) . . . . ?
N3B C44A N3 N3A -176(5) . . . . ?
C43 C44A N3 N3A 68(3) . . . . ?
C44B C44A N3 N3A 11(3) . . . . ?
C43A C44A N3 N3A 49(3) . . . . ?
C44 C44A N3 N3B -179(3) . . . . ?
C43B C44A N3 N3B -94(3) . . . . ?
C43 C44A N3 N3B -116(2) . . . . ?
C44B C44A N3 N3B -172(3) . . . . ?
N3A C44A N3 N3B 176(5) . . . . ?
C43A C44A N3 N3B -134(2) . . . . ?
C44 C44A N3 C42 -111(2) . . . . ?
C43B C44A N3 C42 -25.6(17) . . . . ?
N3B C44A N3 C42 69(2) . . . . ?
C43 C44A N3 C42 -47.0(13) . . . . ?
C44B C44A N3 C42 -103.6(12) . . . . ?
N3A C44A N3 C42 -115(3) . . . . ?
C43A C44A N3 C42 -65.3(10) . . . . ?
C43B C44A N3 C44 85(2) . . . . ?
N3B C44A N3 C44 179(3) . . . . ?
C43 C44A N3 C44 64(2) . . . . ?
C44B C44A N3 C44 7(2) . . . . ?
N3A C44A N3 C44 -4(4) . . . . ?
C43A C44A N3 C44 45(2) . . . . ?
C44 C44A N3 C44B -7(2) . . . . ?
C43B C44A N3 C44B 78.0(15) . . . . ?
N3B C44A N3 C44B 172(3) . . . . ?
C43 C44A N3 C44B 56.6(12) . . . . ?
N3A C44A N3 C44B -11(3) . . . . ?
C43A C44A N3 C44B 38.4(10) . . . . ?
C44 C44A N3 C41 106(2) . . . 1_666 ?
C43B C44A N3 C41 -169.3(16) . . . 1_666 ?
N3B C44A N3 C41 -75(2) . . . 1_666 ?
C43 C44A N3 C41 169.2(16) . . . 1_666 ?
C44B C44A N3 C41 112.6(18) . . . 1_666 ?
N3A C44A N3 C41 102(4) . . . 1_666 ?
C43A C44A N3 C41 151.0(16) . . . 1_666 ?
C44 C44A N3 C41B 127(2) . . . 1_666 ?
C43B C44A N3 C41B -147.8(15) . . . 1_666 ?
N3B C44A N3 C41B -53(2) . . . 1_666 ?
C43 C44A N3 C41B -169.3(14) . . . 1_666 ?
C44B C44A N3 C41B 134.1(15) . . . 1_666 ?
N3A C44A N3 C41B 123(4) . . . 1_666 ?
C43A C44A N3 C41B 172.5(13) . . . 1_666 ?
C44 C44A N3 C41A 81(3) . . . 1_666 ?
C43B C44A N3 C41A 166.1(16) . . . 1_666 ?
N3B C44A N3 C41A -99(3) . . . 1_666 ?
C43 C44A N3 C41A 144.7(16) . . . 1_666 ?
C44B C44A N3 C41A 88.1(18) . . . 1_666 ?
N3A C44A N3 C41A 77(3) . . . 1_666 ?
C43A C44A N3 C41A 126.4(16) . . . 1_666 ?
C42 N3 N3A N3B -96(36) . . . . ?
C44 N3 N3A N3B 154(36) . . . . ?
C44B N3 N3A N3B 163(35) . . . . ?
C41 N3 N3A N3B 26(36) 1_666 . . . ?
C44A N3 N3A N3B 152(38) . . . . ?
C41B N3 N3A N3B 24(35) 1_666 . . . ?
C41A N3 N3A N3B 33(37) 1_666 . . . ?
N3B N3 N3A C44B -163(35) . . . . ?
C42 N3 N3A C44B 100.3(16) . . . . ?
C44 N3 N3A C44B -9.7(19) . . . . ?
C41 N3 N3A C44B -137.8(16) 1_666 . . . ?
C44A N3 N3A C44B -12(3) . . . . ?
C41B N3 N3A C44B -139.3(14) 1_666 . . . ?
C41A N3 N3A C44B -130(2) 1_666 . . . ?
N3B N3 N3A C41A -33(37) . . . 1_666 ?
C42 N3 N3A C41A -129.3(13) . . . 1_666 ?
C44 N3 N3A C41A 120.8(14) . . . 1_666 ?
C44B N3 N3A C41A 130(2) . . . 1_666 ?
C41 N3 N3A C41A -7.3(15) 1_666 . . 1_666 ?
C44A N3 N3A C41A 119(2) . . . 1_666 ?
C41B N3 N3A C41A -9(2) 1_666 . . 1_666 ?
N3B N3 N3A C41 -26(36) . . . 1_666 ?
C42 N3 N3A C41 -122.0(14) . . . 1_666 ?
C44 N3 N3A C41 128.1(12) . . . 1_666 ?
C44B N3 N3A C41 137.8(16) . . . 1_666 ?
C44A N3 N3A C41 126(2) . . . 1_666 ?
C41B N3 N3A C41 -1.5(15) 1_666 . . 1_666 ?
C41A N3 N3A C41 7.3(15) 1_666 . . 1_666 ?
N3B N3 N3A C44 -154(36) . . . . ?
C42 N3 N3A C44 109.9(16) . . . . ?
C44B N3 N3A C44 9.7(19) . . . . ?
C41 N3 N3A C44 -128.1(12) 1_666 . . . ?
C44A N3 N3A C44 -1.9(18) . . . . ?
C41B N3 N3A C44 -129.6(17) 1_666 . . . ?
C41A N3 N3A C44 -120.8(14) 1_666 . . . ?
N3B N3 N3A C42 96(36) . . . . ?
C44 N3 N3A C42 -109.9(16) . . . . ?
C44B N3 N3A C42 -100.3(16) . . . . ?
C41 N3 N3A C42 122.0(14) 1_666 . . . ?
C44A N3 N3A C42 -112(3) . . . . ?
C41B N3 N3A C42 120.5(19) 1_666 . . . ?
C41A N3 N3A C42 129.3(13) 1_666 . . . ?
N3B N3 N3A C41B -24(35) . . . 1_666 ?
C42 N3 N3A C41B -120.5(19) . . . 1_666 ?
C44 N3 N3A C41B 129.6(17) . . . 1_666 ?
C44B N3 N3A C41B 139.3(14) . . . 1_666 ?
C41 N3 N3A C41B 1.5(15) 1_666 . . 1_666 ?
C44A N3 N3A C41B 128(3) . . . 1_666 ?
C41A N3 N3A C41B 9(2) 1_666 . . 1_666 ?
N3B N3 N3A C44A -152(38) . . . . ?
C42 N3 N3A C44A 112(3) . . . . ?
C44 N3 N3A C44A 1.9(18) . . . . ?
C44B N3 N3A C44A 12(3) . . . . ?
C41 N3 N3A C44A -126(2) 1_666 . . . ?
C41B N3 N3A C44A -128(3) 1_666 . . . ?
C41A N3 N3A C44A -119(2) 1_666 . . . ?
C44 C44B N3A N3 15(3) . . . . ?
C43A C44B N3A N3 -70(3) . . . . ?
C44A C44B N3A N3 10(3) . . . . ?
C43 C44B N3A N3 -40(3) . . . . ?
N3B C44B N3A N3 1(2) . . . . ?
C44 C44B N3A N3B 14(2) . . . . ?
C43A C44B N3A N3B -71(2) . . . . ?
N3 C44B N3A N3B -1(2) . . . . ?
C44A C44B N3A N3B 8.7(13) . . . . ?
C43 C44B N3A N3B -41.0(17) . . . . ?
C44 C44B N3A C41A -93(3) . . . 1_666 ?
C43A C44B N3A C41A -178.6(19) . . . 1_666 ?
N3 C44B N3A C41A -108(3) . . . 1_666 ?
C44A C44B N3A C41A -99(2) . . . 1_666 ?
C43 C44B N3A C41A -148.3(18) . . . 1_666 ?
N3B C44B N3A C41A -107(2) . . . 1_666 ?
C44 C44B N3A C41 -67(3) . . . 1_666 ?
C43A C44B N3A C41 -152(2) . . . 1_666 ?
N3 C44B N3A C41 -82(3) . . . 1_666 ?
C44A C44B N3A C41 -72(3) . . . 1_666 ?
C43 C44B N3A C41 -122(2) . . . 1_666 ?
N3B C44B N3A C41 -81(3) . . . 1_666 ?
C43A C44B N3A C44 -85(2) . . . . ?
N3 C44B N3A C44 -15(3) . . . . ?
C44A C44B N3A C44 -5.3(15) . . . . ?
C43 C44B N3A C44 -55.0(16) . . . . ?
N3B C44B N3A C44 -14(2) . . . . ?
C44 C44B N3A C42 70.4(19) . . . . ?
C43A C44B N3A C42 -15(2) . . . . ?
N3 C44B N3A C42 55(2) . . . . ?
C44A C44B N3A C42 65.1(12) . . . . ?
C43 C44B N3A C42 15.4(17) . . . . ?
N3B C44B N3A C42 56.4(11) . . . . ?
C44 C44B N3A C41B -40(3) . . . 1_666 ?
C43A C44B N3A C41B -125(2) . . . 1_666 ?
N3 C44B N3A C41B -55(3) . . . 1_666 ?
C44A C44B N3A C41B -45(2) . . . 1_666 ?
C43 C44B N3A C41B -95(2) . . . 1_666 ?
N3B C44B N3A C41B -53.5(19) . . . 1_666 ?
C44 C44B N3A C44A 5.3(15) . . . . ?
C43A C44B N3A C44A -80.0(19) . . . . ?
N3 C44B N3A C44A -10(3) . . . . ?
C43 C44B N3A C44A -49.7(11) . . . . ?
N3B C44B N3A C44A -8.7(13) . . . . ?
C44A C44 N3A N3 4(3) . . . . ?
C44B C44 N3A N3 -164(3) . . . . ?
C43 C44 N3A N3 -86(3) . . . . ?
N3B C44 N3A N3 2(2) . . . . ?
C43A C44 N3A N3 -114(3) . . . . ?
C43B C44 N3A N3 -62(3) . . . . ?
C44A C44 N3A N3B 2(2) . . . . ?
C44B C44 N3A N3B -165(2) . . . . ?
N3 C44 N3A N3B -2(2) . . . . ?
C43 C44 N3A N3B -87.7(15) . . . . ?
C43A C44 N3A N3B -116.1(13) . . . . ?
C43B C44 N3A N3B -63.9(15) . . . . ?
C44A C44 N3A C44B 167(4) . . . . ?
N3 C44 N3A C44B 164(3) . . . . ?
C43 C44 N3A C44B 77(2) . . . . ?
N3B C44 N3A C44B 165(2) . . . . ?
C43A C44 N3A C44B 49.1(17) . . . . ?
C43B C44 N3A C44B 101(2) . . . . ?
C44A C44 N3A C41A -81(3) . . . 1_666 ?
C44B C44 N3A C41A 112(2) . . . 1_666 ?
N3 C44 N3A C41A -84(3) . . . 1_666 ?
C43 C44 N3A C41A -170.5(16) . . . 1_666 ?
N3B C44 N3A C41A -82.8(18) . . . 1_666 ?
C43A C44 N3A C41A 161.2(17) . . . 1_666 ?
C43B C44 N3A C41A -146.7(17) . . . 1_666 ?
C44A C44 N3A C41 -56(3) . . . 1_666 ?
C44B C44 N3A C41 137(2) . . . 1_666 ?
N3 C44 N3A C41 -60(2) . . . 1_666 ?
C43 C44 N3A C41 -145.8(16) . . . 1_666 ?
N3B C44 N3A C41 -58.1(15) . . . 1_666 ?
C43A C44 N3A C41 -174.2(15) . . . 1_666 ?
C43B C44 N3A C41 -122.0(16) . . . 1_666 ?
C44A C44 N3A C42 54(3) . . . . ?
C44B C44 N3A C42 -113.7(19) . . . . ?
N3 C44 N3A C42 50(2) . . . . ?
C43 C44 N3A C42 -36.2(15) . . . . ?
N3B C44 N3A C42 51.5(9) . . . . ?
C43A C44 N3A C42 -64.5(12) . . . . ?
C43B C44 N3A C42 -12.4(16) . . . . ?
C44A C44 N3A C41B -40(3) . . . 1_666 ?
C44B C44 N3A C41B 153(2) . . . 1_666 ?
N3 C44 N3A C41B -44(2) . . . 1_666 ?
C43 C44 N3A C41B -129.7(14) . . . 1_666 ?
N3B C44 N3A C41B -42.0(11) . . . 1_666 ?
C43A C44 N3A C41B -158.1(13) . . . 1_666 ?
C43B C44 N3A C41B -105.9(15) . . . 1_666 ?
C44B C44 N3A C44A -167(4) . . . . ?
N3 C44 N3A C44A -4(4) . . . . ?
C43 C44 N3A C44A -90(3) . . . . ?
N3B C44 N3A C44A -2(2) . . . . ?
C43A C44 N3A C44A -118(3) . . . . ?
C43B C44 N3A C44A -66(2) . . . . ?
N3B C42 N3A N3 -4(3) . . . . ?
N4 C42 N3A N3 95(3) . . . . ?
N3 C42 N3A N3B 4(3) . . . . ?
N4 C42 N3A N3B 99.4(10) . . . . ?
N3B C42 N3A C44B -95.5(16) . . . . ?
N3 C42 N3A C44B -91(3) . . . . ?
N4 C42 N3A C44B 3.9(16) . . . . ?
N3B C42 N3A C41A 68.4(17) . . . 1_666 ?
N3 C42 N3A C41A 72(3) . . . 1_666 ?
N4 C42 N3A C41A 167.8(15) . . . 1_666 ?
N3B C42 N3A C41 56.4(13) . . . 1_666 ?
N3 C42 N3A C41 60(2) . . . 1_666 ?
N4 C42 N3A C41 155.8(10) . . . 1_666 ?
N3B C42 N3A C44 -62.0(12) . . . . ?
N3 C42 N3A C44 -58(2) . . . . ?
N4 C42 N3A C44 37.4(12) . . . . ?
N3B C42 N3A C41B 44.0(11) . . . 1_666 ?
N3 C42 N3A C41B 48(2) . . . 1_666 ?
N4 C42 N3A C41B 143.4(8) . . . 1_666 ?
N3B C42 N3A C44A -45.2(10) . . . . ?
N3 C42 N3A C44A -41(2) . . . . ?
N4 C42 N3A C44A 54.2(9) . . . . ?
C44 C44A N3A N3 -175(5) . . . . ?
C43B C44A N3A N3 -95(3) . . . . ?
N3B C44A N3A N3 2(3) . . . . ?
C43 C44A N3A N3 -112(3) . . . . ?
C44B C44A N3A N3 -166(4) . . . . ?
C43A C44A N3A N3 -127(3) . . . . ?
C44 C44A N3A N3B -177(3) . . . . ?
C43B C44A N3A N3B -97.1(16) . . . . ?
C43 C44A N3A N3B -114.5(15) . . . . ?
N3 C44A N3A N3B -2(3) . . . . ?
C44B C44A N3A N3B -168.4(18) . . . . ?
C43A C44A N3A N3B -129.5(14) . . . . ?
C44 C44A N3A C44B -9(3) . . . . ?
C43B C44A N3A C44B 71.2(16) . . . . ?
N3B C44A N3A C44B 168.4(18) . . . . ?
C43 C44A N3A C44B 53.9(13) . . . . ?
N3 C44A N3A C44B 166(4) . . . . ?
C43A C44A N3A C44B 38.9(12) . . . . ?
C44 C44A N3A C41A 110(3) . . . 1_666 ?
C43B C44A N3A C41A -169.4(16) . . . 1_666 ?
N3B C44A N3A C41A -72.3(17) . . . 1_666 ?
C43 C44A N3A C41A 173.2(15) . . . 1_666 ?
N3 C44A N3A C41A -74(3) . . . 1_666 ?
C44B C44A N3A C41A 119.3(19) . . . 1_666 ?
C43A C44A N3A C41A 158.2(16) . . . 1_666 ?
C44 C44A N3A C41 130(3) . . . 1_666 ?
C43B C44A N3A C41 -149.5(15) . . . 1_666 ?
N3B C44A N3A C41 -52.4(14) . . . 1_666 ?
C43 C44A N3A C41 -166.9(13) . . . 1_666 ?
N3 C44A N3A C41 -55(3) . . . 1_666 ?
C44B C44A N3A C41 139.2(17) . . . 1_666 ?
C43A C44A N3A C41 178.1(14) . . . 1_666 ?
C43B C44A N3A C44 80(3) . . . . ?
N3B C44A N3A C44 177(3) . . . . ?
C43 C44A N3A C44 63(2) . . . . ?
N3 C44A N3A C44 175(5) . . . . ?
C44B C44A N3A C44 9(3) . . . . ?
C43A C44A N3A C44 48(2) . . . . ?
C44 C44A N3A C42 -125(3) . . . . ?
C43B C44A N3A C42 -44.4(13) . . . . ?
N3B C44A N3A C42 52.7(11) . . . . ?
C43 C44A N3A C42 -61.7(10) . . . . ?
N3 C44A N3A C42 51(3) . . . . ?
C44B C44A N3A C42 -115.6(14) . . . . ?
C43A C44A N3A C42 -76.7(8) . . . . ?
C44 C44A N3A C41B 142(3) . . . 1_666 ?
C43B C44A N3A C41B -137.9(14) . . . 1_666 ?
N3B C44A N3A C41B -40.8(12) . . . 1_666 ?
C43 C44A N3A C41B -155.2(12) . . . 1_666 ?
N3 C44A N3A C41B -43(3) . . . 1_666 ?
C44B C44A N3A C41B 150.9(15) . . . 1_666 ?
C43A C44A N3A C41B -170.2(11) . . . 1_666 ?
C42 N3 N3B N3A 98(36) . . . . ?
C44 N3 N3B N3A -154(36) . . . . ?
C44B N3 N3B N3A -162(38) . . . . ?
C41 N3 N3B N3A -25(35) 1_666 . . . ?
C44A N3 N3B N3A -153(35) . . . . ?
C41B N3 N3B N3A -25(36) 1_666 . . . ?
C41A N3 N3B N3A -31(35) 1_666 . . . ?
N3A N3 N3B C42 -98(36) . . . . ?
C44 N3 N3B C42 108.1(9) . . . . ?
C44B N3 N3B C42 100(2) . . . . ?
C41 N3 N3B C42 -123.4(9) 1_666 . . . ?
C44A N3 N3B C42 108.4(11) . . . . ?
C41B N3 N3B C42 -123.0(10) 1_666 . . . ?
C41A N3 N3B C42 -129.4(15) 1_666 . . . ?
N3A N3 N3B C44A 153(35) . . . . ?
C42 N3 N3B C44A -108.4(11) . . . . ?
C44 N3 N3B C44A -0.3(15) . . . . ?
C44B N3 N3B C44A -9(3) . . . . ?
C41 N3 N3B C44A 128.2(12) 1_666 . . . ?
C41B N3 N3B C44A 128.6(14) 1_666 . . . ?
C41A N3 N3B C44A 122.2(15) 1_666 . . . ?
N3A N3 N3B C44 154(36) . . . . ?
C42 N3 N3B C44 -108.1(9) . . . . ?
C44B N3 N3B C44 -8(2) . . . . ?
C41 N3 N3B C44 128.5(13) 1_666 . . . ?
C44A N3 N3B C44 0.3(15) . . . . ?
C41B N3 N3B C44 128.9(11) 1_666 . . . ?
C41A N3 N3B C44 122.5(19) 1_666 . . . ?
N3A N3 N3B C41B 25(36) . . . 1_666 ?
C42 N3 N3B C41B 123.0(10) . . . 1_666 ?
C44 N3 N3B C41B -128.9(11) . . . 1_666 ?
C44B N3 N3B C41B -137(2) . . . 1_666 ?
C41 N3 N3B C41B -0.4(15) 1_666 . . 1_666 ?
C44A N3 N3B C41B -128.6(14) . . . 1_666 ?
C41A N3 N3B C41B -6.4(18) 1_666 . . 1_666 ?
N3A N3 N3B C41 25(35) . . . 1_666 ?
C42 N3 N3B C41 123.4(10) . . . 1_666 ?
C44 N3 N3B C41 -128.5(13) . . . 1_666 ?
C44B N3 N3B C41 -137(3) . . . 1_666 ?
C44A N3 N3B C41 -128.2(12) . . . 1_666 ?
C41B N3 N3B C41 0.4(15) 1_666 . . 1_666 ?
C41A N3 N3B C41 -6.0(14) 1_666 . . 1_666 ?
N3A N3 N3B C44B 162(38) . . . . ?
C42 N3 N3B C44B -100(2) . . . . ?
C44 N3 N3B C44B 8(2) . . . . ?
C41 N3 N3B C44B 137(3) 1_666 . . . ?
C44A N3 N3B C44B 9(3) . . . . ?
C41B N3 N3B C44B 137(2) 1_666 . . . ?
C41A N3 N3B C44B 131(3) 1_666 . . . ?
N3A N3 N3B C41A 31(35) . . . 1_666 ?
C42 N3 N3B C41A 129.4(15) . . . 1_666 ?
C44 N3 N3B C41A -122.5(19) . . . 1_666 ?
C44B N3 N3B C41A -131(3) . . . 1_666 ?
C41 N3 N3B C41A 6.0(14) 1_666 . . 1_666 ?
C44A N3 N3B C41A -122.2(15) . . . 1_666 ?
C41B N3 N3B C41A 6.4(18) 1_666 . . 1_666 ?
C44B N3A N3B N3 17(35) . . . . ?
C41A N3A N3B N3 147(36) 1_666 . . . ?
C41 N3A N3B N3 154(36) 1_666 . . . ?
C44 N3A N3B N3 26(36) . . . . ?
C42 N3A N3B N3 -81(36) . . . . ?
C41B N3A N3B N3 155(36) 1_666 . . . ?
C44A N3A N3B N3 27(36) . . . . ?
N3 N3A N3B C42 81(36) . . . . ?
C44B N3A N3B C42 98.1(13) . . . . ?
C41A N3A N3B C42 -131.4(13) 1_666 . . . ?
C41 N3A N3B C42 -124.7(11) 1_666 . . . ?
C44 N3A N3B C42 106.9(10) . . . . ?
C41B N3A N3B C42 -123.7(11) 1_666 . . . ?
C44A N3A N3B C42 108.0(11) . . . . ?
N3 N3A N3B C44A -27(36) . . . . ?
C44B N3A N3B C44A -9.9(15) . . . . ?
C41A N3A N3B C44A 120.6(14) 1_666 . . . ?
C41 N3A N3B C44A 127.4(13) 1_666 . . . ?
C44 N3A N3B C44A -1.0(12) . . . . ?
C42 N3A N3B C44A -108.0(11) . . . . ?
C41B N3A N3B C44A 128.4(13) 1_666 . . . ?
N3 N3A N3B C44 -26(36) . . . . ?
C44B N3A N3B C44 -8.8(13) . . . . ?
C41A N3A N3B C44 121.7(14) 1_666 . . . ?
C41 N3A N3B C44 128.4(13) 1_666 . . . ?
C42 N3A N3B C44 -106.9(10) . . . . ?
C41B N3A N3B C44 129.4(13) 1_666 . . . ?
C44A N3A N3B C44 1.0(12) . . . . ?
N3 N3A N3B C41B -155(36) . . . 1_666 ?
C44B N3A N3B C41B -138.2(15) . . . 1_666 ?
C41A N3A N3B C41B -7.7(12) 1_666 . . 1_666 ?
C41 N3A N3B C41B -1.0(13) 1_666 . . 1_666 ?
C44 N3A N3B C41B -129.4(13) . . . 1_666 ?
C42 N3A N3B C41B 123.7(11) . . . 1_666 ?
C44A N3A N3B C41B -128.4(14) . . . 1_666 ?
N3 N3A N3B C41 -154(36) . . . 1_666 ?
C44B N3A N3B C41 -137.2(16) . . . 1_666 ?
C41A N3A N3B C41 -6.7(13) 1_666 . . 1_666 ?
C44 N3A N3B C41 -128.4(13) . . . 1_666 ?
C42 N3A N3B C41 124.7(11) . . . 1_666 ?
C41B N3A N3B C41 1.0(13) 1_666 . . 1_666 ?
C44A N3A N3B C41 -127.4(13) . . . 1_666 ?
N3 N3A N3B C44B -17(35) . . . . ?
C41A N3A N3B C44B 130.5(18) 1_666 . . . ?
C41 N3A N3B C44B 137.2(16) 1_666 . . . ?
C44 N3A N3B C44B 8.8(13) . . . . ?
C42 N3A N3B C44B -98.1(13) . . . . ?
C41B N3A N3B C44B 138.2(15) 1_666 . . . ?
C44A N3A N3B C44B 9.9(15) . . . . ?
N3 N3A N3B C41A -147(36) . . . 1_666 ?
C44B N3A N3B C41A -130.5(18) . . . 1_666 ?
C41 N3A N3B C41A 6.7(13) 1_666 . . 1_666 ?
C44 N3A N3B C41A -121.7(14) . . . 1_666 ?
C42 N3A N3B C41A 131.4(13) . . . 1_666 ?
C41B N3A N3B C41A 7.7(12) 1_666 . . 1_666 ?
C44A N3A N3B C41A -120.6(14) . . . 1_666 ?
N4 C42 N3B N3 -96(2) . . . . ?
N3A C42 N3B N3 3(2) . . . . ?
N3 C42 N3B N3A -3(2) . . . . ?
N4 C42 N3B N3A -99.4(11) . . . . ?
N3 C42 N3B C44A 91(2) . . . . ?
N4 C42 N3B C44A -5.4(15) . . . . ?
N3A C42 N3B C44A 93.9(15) . . . . ?
N3 C42 N3B C44 62(2) . . . . ?
N4 C42 N3B C44 -33.9(13) . . . . ?
N3A C42 N3B C44 65.5(13) . . . . ?
N3 C42 N3B C41B -81(2) . . . 1_666 ?
N4 C42 N3B C41B -177.0(13) . . . 1_666 ?
N3A C42 N3B C41B -77.6(16) . . . 1_666 ?
N3 C42 N3B C41 -57(2) . . . 1_666 ?
N4 C42 N3B C41 -153.3(10) . . . 1_666 ?
N3A C42 N3B C41 -53.9(13) . . . 1_666 ?
N3 C42 N3B C44B 37.9(19) . . . . ?
N4 C42 N3B C44B -58.1(10) . . . . ?
N3A C42 N3B C44B 41.2(10) . . . . ?
N3 C42 N3B C41A -41.2(19) . . . 1_666 ?
N4 C42 N3B C41A -137.2(9) . . . 1_666 ?
N3A C42 N3B C41A -37.8(11) . . . 1_666 ?
C44 C44A N3B N3 1(3) . . . . ?
C43B C44A N3B N3 92(3) . . . . ?
C43 C44A N3B N3 67(2) . . . . ?
C44B C44A N3B N3 6(2) . . . . ?
N3A C44A N3B N3 -1(2) . . . . ?
C43A C44A N3B N3 45(2) . . . . ?
C44 C44A N3B N3A 2(2) . . . . ?
C43B C44A N3B N3A 93.3(17) . . . . ?
C43 C44A N3B N3A 68.1(15) . . . . ?
N3 C44A N3B N3A 1(2) . . . . ?
C44B C44A N3B N3A 7.9(12) . . . . ?
C43A C44A N3B N3A 46.3(13) . . . . ?
C44 C44A N3B C42 -79(2) . . . . ?
C43B C44A N3B C42 11.8(19) . . . . ?
C43 C44A N3B C42 -13.4(17) . . . . ?
N3 C44A N3B C42 -80(2) . . . . ?
C44B C44A N3B C42 -73.6(13) . . . . ?
N3A C44A N3B C42 -81.5(14) . . . . ?
C43A C44A N3B C42 -35.2(14) . . . . ?
C43B C44A N3B C44 91(2) . . . . ?
C43 C44A N3B C44 66(2) . . . . ?
N3 C44A N3B C44 -1(3) . . . . ?
C44B C44A N3B C44 5.8(19) . . . . ?
N3A C44A N3B C44 -2(2) . . . . ?
C43A C44A N3B C44 44.3(18) . . . . ?
C44 C44A N3B C41B 91(3) . . . 1_666 ?
C43B C44A N3B C41B -177.4(17) . . . 1_666 ?
C43 C44A N3B C41B 157.4(17) . . . 1_666 ?
N3 C44A N3B C41B 91(3) . . . 1_666 ?
C44B C44A N3B C41B 97.2(19) . . . 1_666 ?
N3A C44A N3B C41B 89(2) . . . 1_666 ?
C43A C44A N3B C41B 135.7(17) . . . 1_666 ?
C44 C44A N3B C41 64(3) . . . 1_666 ?
C43B C44A N3B C41 155.0(16) . . . 1_666 ?
C43 C44A N3B C41 129.8(16) . . . 1_666 ?
N3 C44A N3B C41 63(2) . . . 1_666 ?
C44B C44A N3B C41 69.6(16) . . . 1_666 ?
N3A C44A N3B C41 61.7(16) . . . 1_666 ?
C43A C44A N3B C41 108.0(16) . . . 1_666 ?
C44 C44A N3B C44B -5.8(19) . . . . ?
C43B C44A N3B C44B 85.4(15) . . . . ?
C43 C44A N3B C44B 60.2(12) . . . . ?
N3 C44A N3B C44B -6(2) . . . . ?
N3A C44A N3B C44B -7.9(12) . . . . ?
C43A C44A N3B C44B 38.4(9) . . . . ?
C44 C44A N3B C41A 49(2) . . . 1_666 ?
C43B C44A N3B C41A 140.6(14) . . . 1_666 ?
C43 C44A N3B C41A 115.4(14) . . . 1_666 ?
N3 C44A N3B C41A 49(2) . . . 1_666 ?
C44B C44A N3B C41A 55.2(14) . . . 1_666 ?
N3A C44A N3B C41A 47.3(12) . . . 1_666 ?
C43A C44A N3B C41A 93.6(13) . . . 1_666 ?
C44A C44 N3B N3 -179(3) . . . . ?
C44B C44 N3B N3 11(3) . . . . ?
C43 C44 N3B N3 103(2) . . . . ?
N3A C44 N3B N3 -2(2) . . . . ?
C43A C44 N3B N3 70(3) . . . . ?
C43B C44 N3B N3 124(2) . . . . ?
C44A C44 N3B N3A -178(2) . . . . ?
C44B C44 N3B N3A 12.6(18) . . . . ?
N3 C44 N3B N3A 2(2) . . . . ?
C43 C44 N3B N3A 104.2(15) . . . . ?
C43A C44 N3B N3A 71.7(15) . . . . ?
C43B C44 N3B N3A 125.6(14) . . . . ?
C44A C44 N3B C42 108(2) . . . . ?
C44B C44 N3B C42 -61(2) . . . . ?
N3 C44 N3B C42 -72(2) . . . . ?
C43 C44 N3B C42 30.2(16) . . . . ?
N3A C44 N3B C42 -74.0(12) . . . . ?
C43A C44 N3B C42 -2.3(17) . . . . ?
C43B C44 N3B C42 51.6(13) . . . . ?
C44B C44 N3B C44A -170(3) . . . . ?
N3 C44 N3B C44A 179(3) . . . . ?
C43 C44 N3B C44A -78(2) . . . . ?
N3A C44 N3B C44A 178(2) . . . . ?
C43A C44 N3B C44A -110(3) . . . . ?
C43B C44 N3B C44A -57(2) . . . . ?
C44A C44 N3B C41B -110(2) . . . 1_666 ?
C44B C44 N3B C41B 81(2) . . . 1_666 ?
N3 C44 N3B C41B 70(2) . . . 1_666 ?
C43 C44 N3B C41B 172.3(16) . . . 1_666 ?
N3A C44 N3B C41B 68.1(17) . . . 1_666 ?
C43A C44 N3B C41B 139.8(16) . . . 1_666 ?
C43B C44 N3B C41B -166.3(16) . . . 1_666 ?
C44A C44 N3B C41 -129(2) . . . 1_666 ?
C44B C44 N3B C41 61(2) . . . 1_666 ?
N3 C44 N3B C41 50(2) . . . 1_666 ?
C43 C44 N3B C41 152.5(14) . . . 1_666 ?
N3A C44 N3B C41 48.3(13) . . . 1_666 ?
C43A C44 N3B C41 120.1(15) . . . 1_666 ?
C43B C44 N3B C41 173.9(12) . . . 1_666 ?
C44A C44 N3B C44B 170(3) . . . . ?
N3 C44 N3B C44B -11(3) . . . . ?
C43 C44 N3B C44B 92(2) . . . . ?
N3A C44 N3B C44B -12.6(18) . . . . ?
C43A C44 N3B C44B 59.1(18) . . . . ?
C43B C44 N3B C44B 113(2) . . . . ?
C44A C44 N3B C41A -137(2) . . . 1_666 ?
C44B C44 N3B C41A 53(2) . . . 1_666 ?
N3 C44 N3B C41A 42(2) . . . 1_666 ?
C43 C44 N3B C41A 144.7(13) . . . 1_666 ?
N3A C44 N3B C41A 40.6(11) . . . 1_666 ?
C43A C44 N3B C41A 112.3(14) . . . 1_666 ?
C43B C44 N3B C41A 166.2(11) . . . 1_666 ?
C44 C44B N3B N3 -164(4) . . . . ?
N3A C44B N3B N3 -2(3) . . . . ?
C43A C44B N3B N3 119(3) . . . . ?
C44A C44B N3B N3 -170(4) . . . . ?
C43 C44B N3B N3 139(3) . . . . ?
C44 C44B N3B N3A -162(3) . . . . ?
C43A C44B N3B N3A 120(2) . . . . ?
N3 C44B N3B N3A 2(3) . . . . ?
C44A C44B N3B N3A -168.2(18) . . . . ?
C43 C44B N3B N3A 140.1(17) . . . . ?
C44 C44B N3B C42 121(2) . . . . ?
N3A C44B N3B C42 -77.2(14) . . . . ?
C43A C44B N3B C42 43.0(15) . . . . ?
N3 C44B N3B C42 -76(3) . . . . ?
C44A C44B N3B C42 114.7(12) . . . . ?
C43 C44B N3B C42 62.9(10) . . . . ?
C44 C44B N3B C44A 5.9(19) . . . . ?
N3A C44B N3B C44A 168.2(18) . . . . ?
C43A C44B N3B C44A -71.6(15) . . . . ?
N3 C44B N3B C44A 170(4) . . . . ?
C43 C44B N3B C44A -51.8(11) . . . . ?
N3A C44B N3B C44 162(3) . . . . ?
C43A C44B N3B C44 -78(2) . . . . ?
N3 C44B N3B C44 164(4) . . . . ?
C44A C44B N3B C44 -5.9(19) . . . . ?
C43 C44B N3B C44 -57.7(18) . . . . ?
C44 C44B N3B C41B -115(2) . . . 1_666 ?
N3A C44B N3B C41B 47.4(17) . . . 1_666 ?
C43A C44B N3B C41B 167.6(15) . . . 1_666 ?
N3 C44B N3B C41B 49(3) . . . 1_666 ?
C44A C44B N3B C41B -120.8(15) . . . 1_666 ?
C43 C44B N3B C41B -172.6(13) . . . 1_666 ?
C44 C44B N3B C41 -125(2) . . . 1_666 ?
N3A C44B N3B C41 37.5(15) . . . 1_666 ?
C43A C44B N3B C41 157.7(15) . . . 1_666 ?
N3 C44B N3B C41 39(3) . . . 1_666 ?
C44A C44B N3B C41 -130.7(13) . . . 1_666 ?
C43 C44B N3B C41 177.6(11) . . . 1_666 ?
C44 C44B N3B C41A -127(2) . . . 1_666 ?
N3A C44B N3B C41A 35.7(14) . . . 1_666 ?
C43A C44B N3B C41A 155.9(15) . . . 1_666 ?
N3 C44B N3B C41A 37(3) . . . 1_666 ?
C44A C44B N3B C41A -132.5(12) . . . 1_666 ?
C43 C44B N3B C41A 175.8(11) . . . 1_666 ?
N3B C42 N4 C43 23.8(12) . . . . ?
N3 C42 N4 C43 -3.2(13) . . . . ?
N3A C42 N4 C43 -25.1(12) . . . . ?
N3B C42 N4 C43B -2.9(12) . . . . ?
N3 C42 N4 C43B -30.0(13) . . . . ?
N3A C42 N4 C43B -51.8(12) . . . . ?
N3B C42 N4 C43A 54.6(11) . . . . ?
N3 C42 N4 C43A 27.6(12) . . . . ?
N3A C42 N4 C43A 5.7(11) . . . . ?
N3B C42 N4 Ni1 -159.0(8) . . . . ?
N3 C42 N4 Ni1 174.0(8) . . . . ?
N3A C42 N4 Ni1 152.1(8) . . . . ?
C43B C43 N4 C42 -95(2) . . . . ?
C43A C43 N4 C42 83.1(18) . . . . ?
C44 C43 N4 C42 -1.4(16) . . . . ?
C44A C43 N4 C42 -30.6(14) . . . . ?
C44B C43 N4 C42 31.8(12) . . . . ?
C43A C43 N4 C43B 178(4) . . . . ?
C44 C43 N4 C43B 94(3) . . . . ?
C44A C43 N4 C43B 64(2) . . . . ?
C44B C43 N4 C43B 127(3) . . . . ?
C43B C43 N4 C43A -178(4) . . . . ?
C44 C43 N4 C43A -84(2) . . . . ?
C44A C43 N4 C43A -114(2) . . . . ?
C44B C43 N4 C43A -51.3(17) . . . . ?
C43B C43 N4 Ni1 88(2) . . . . ?
C43A C43 N4 Ni1 -94.0(19) . . . . ?
C44 C43 N4 Ni1 -178.5(10) . . . . ?
C44A C43 N4 Ni1 152.3(9) . . . . ?
C44B C43 N4 Ni1 -145.3(8) . . . . ?
C43 C43B N4 C42 93(2) . . . . ?
C44A C43B N4 C42 10.2(15) . . . . ?
C43A C43B N4 C42 91.3(10) . . . . ?
C44 C43B N4 C42 35.8(12) . . . . ?
C44A C43B N4 C43 -82(3) . . . . ?
C43A C43B N4 C43 -1(2) . . . . ?
C44 C43B N4 C43 -57(2) . . . . ?
C43 C43B N4 C43A 1(2) . . . . ?
C44A C43B N4 C43A -81.1(15) . . . . ?
C44 C43B N4 C43A -55.5(11) . . . . ?
C43 C43B N4 Ni1 -110(2) . . . . ?
C44A C43B N4 Ni1 167.4(10) . . . . ?
C43A C43B N4 Ni1 -111.5(9) . . . . ?
C44 C43B N4 Ni1 -167.0(7) . . . . ?
C43 C43A N4 C42 -103.9(18) . . . . ?
C44B C43A N4 C42 -13.9(15) . . . . ?
C43B C43A N4 C42 -102.8(10) . . . . ?
C44 C43A N4 C42 -45.8(11) . . . . ?
C44A C43A N4 C42 -59.7(8) . . . . ?
C44B C43A N4 C43 90(2) . . . . ?
C43B C43A N4 C43 1.0(19) . . . . ?
C44 C43A N4 C43 58.1(18) . . . . ?
C44A C43A N4 C43 44.2(17) . . . . ?
C43 C43A N4 C43B -1.0(19) . . . . ?
C44B C43A N4 C43B 88.9(16) . . . . ?
C44 C43A N4 C43B 57.1(12) . . . . ?
C44A C43A N4 C43B 43.2(10) . . . . ?
C43 C43A N4 Ni1 108.5(18) . . . . ?
C44B C43A N4 Ni1 -161.5(11) . . . . ?
C43B C43A N4 Ni1 109.5(10) . . . . ?
C44 C43A N4 Ni1 166.6(7) . . . . ?
C44A C43A N4 Ni1 152.7(6) . . . . ?
N6 C47 N5 C45 0.9(7) . . . . ?
N6 C47 N5 Ni1 177.4(4) . . . . ?
C46 C45 N5 C47 -0.6(8) . . . . ?
C46 C45 N5 Ni1 -177.1(5) . . . . ?
N5 C47 N6 C46 -0.9(8) . . . . ?
N5 C47 N6 C48' -172.4(9) . . . . ?
N5 C47 N6 C48 170.9(8) . . . . ?
C45 C46 N6 C47 0.5(8) . . . . ?
C45 C46 N6 C48' 173.0(9) . . . . ?
C45 C46 N6 C48 -168.8(11) . . . . ?
C48 C48' N6 C47 -47(4) . . . . ?
C49 C48' N6 C47 -173.4(17) . . . . ?
C49' C48' N6 C47 -111.0(11) . . . . ?
C48 C48' N6 C46 142(3) . . . . ?
C49 C48' N6 C46 16(3) . . . . ?
C49' C48' N6 C46 78.6(12) . . . . ?
C49 C48' N6 C48 -126(4) . . . . ?
C49' C48' N6 C48 -64(3) . . . . ?
C48' C48 N6 C47 142(3) . . . . ?
C49 C48 N6 C47 169.5(10) . . . . ?
C49' C48 N6 C47 -128.0(10) . . . . ?
C48' C48 N6 C46 -49(4) . . . . ?
C49 C48 N6 C46 -22.0(18) . . . . ?
C49' C48 N6 C46 40.5(18) . . . . ?
C49 C48 N6 C48' 27(3) . . . . ?
C49' C48 N6 C48' 90(3) . . . . ?
O2 C1 O1 Ni2 5.5(10) . . . . ?
C2 C1 O1 Ni2 -176.7(4) . . . . ?
O1 C1 O2 Ni1 -6.7(8) . . . . ?
C2 C1 O2 Ni1 175.6(3) . . . . ?
O4 C17 O3 Ni1 -5.5(7) . . . 1_445 ?
C11 C17 O3 Ni1 176.2(3) . . . 1_445 ?
O6 C18 O5 Ni2 -31.9(7) . . . . ?
C19 C18 O5 Ni2 148.4(3) . . . . ?
O5 C18 O6 Ni1 40.2(7) . . . . ?
C19 C18 O6 Ni1 -140.1(3) . . . . ?
O8 C34 O7 Ni2 -49.1(6) . . . 1_565 ?
C28 C34 O7 Ni2 128.2(3) . . . 1_565 ?
O8 C34 O7 Ni2 76.9(6) . . . 2_666 ?
C28 C34 O7 Ni2 -105.8(4) . . . 2_666 ?
C42 N4 Ni1 O2 174.6(5) . . . . ?
C43 N4 Ni1 O2 -8.8(10) . . . . ?
C43B N4 Ni1 O2 22.2(9) . . . . ?
C43A N4 Ni1 O2 -46.4(9) . . . . ?
C42 N4 Ni1 O6 -86.0(5) . . . . ?
C43 N4 Ni1 O6 90.5(10) . . . . ?
C43B N4 Ni1 O6 121.6(9) . . . . ?
C43A N4 Ni1 O6 53.0(9) . . . . ?
C42 N4 Ni1 N5 88.1(5) . . . . ?
C43 N4 Ni1 N5 -95.4(10) . . . . ?
C43B N4 Ni1 N5 -64.3(9) . . . . ?
C43A N4 Ni1 N5 -132.9(9) . . . . ?
C42 N4 Ni1 O3 0.2(5) . . . 1_665 ?
C43 N4 Ni1 O3 176.8(10) . . . 1_665 ?
C43B N4 Ni1 O3 -152.2(9) . . . 1_665 ?
C43A N4 Ni1 O3 139.2(9) . . . 1_665 ?
C42 N4 Ni1 O9 -70(2) . . . . ?
C43 N4 Ni1 O9 106.8(19) . . . . ?
C43B N4 Ni1 O9 137.9(18) . . . . ?
C43A N4 Ni1 O9 69(2) . . . . ?
C1 O2 Ni1 N4 156.6(5) . . . . ?
C1 O2 Ni1 O6 69.4(4) . . . . ?
C1 O2 Ni1 N5 -106.3(4) . . . . ?
C1 O2 Ni1 O3 -160.4(9) . . . 1_665 ?
C1 O2 Ni1 O9 -19.3(4) . . . . ?
C18 O6 Ni1 N4 -177.2(4) . . . . ?
C18 O6 Ni1 O2 -90.5(4) . . . . ?
C18 O6 Ni1 N5 54.4(13) . . . . ?
C18 O6 Ni1 O3 95.8(4) . . . 1_665 ?
C18 O6 Ni1 O9 4.1(4) . . . . ?
C47 N5 Ni1 N4 86.3(5) . . . . ?
C45 N5 Ni1 N4 -98.0(5) . . . . ?
C47 N5 Ni1 O2 -0.4(5) . . . . ?
C45 N5 Ni1 O2 175.3(5) . . . . ?
C47 N5 Ni1 O6 -145.8(10) . . . . ?
C45 N5 Ni1 O6 29.9(14) . . . . ?
C47 N5 Ni1 O3 172.9(5) . . . 1_665 ?
C45 N5 Ni1 O3 -11.4(5) . . . 1_665 ?
C47 N5 Ni1 O9 -95.5(5) . . . . ?
C45 N5 Ni1 O9 80.3(5) . . . . ?
Ni2 O9 Ni1 N4 -68.4(18) . . . . ?
Ni2 O9 Ni1 O2 46.96(16) . . . . ?
Ni2 O9 Ni1 O6 -52.13(15) . . . . ?
Ni2 O9 Ni1 N5 133.62(17) . . . . ?
Ni2 O9 Ni1 O3 -138.20(15) . . . 1_665 ?
C18 O5 Ni2 O1 70.3(4) . . . . ?
C18 O5 Ni2 N1 156.6(4) . . . . ?
C18 O5 Ni2 O9 -17.2(4) . . . . ?
C18 O5 Ni2 O7 -101.0(8) . . . 1_545 ?
C18 O5 Ni2 O7 -110.9(4) . . . 2_666 ?
C1 O1 Ni2 O5 -65.1(6) . . . . ?
C1 O1 Ni2 N1 -153.1(6) . . . . ?
C1 O1 Ni2 O9 22.4(6) . . . . ?
C1 O1 Ni2 O7 113.5(6) . . . 1_545 ?
C1 O1 Ni2 O7 120.0(6) . . . 2_666 ?
C37 N1 Ni2 O5 -171.9(4) . . . . ?
C35 N1 Ni2 O5 9.7(5) . . . . ?
C37 N1 Ni2 O1 -70.6(4) . . . . ?
C35 N1 Ni2 O1 111.0(5) . . . . ?
C37 N1 Ni2 O9 -110.5(11) . . . . ?
C35 N1 Ni2 O9 71.1(13) . . . . ?
C37 N1 Ni2 O7 17.3(4) . . . 1_545 ?
C35 N1 Ni2 O7 -161.2(5) . . . 1_545 ?
C37 N1 Ni2 O7 95.8(4) . . . 2_666 ?
C35 N1 Ni2 O7 -82.6(5) . . . 2_666 ?
Ni1 O9 Ni2 O5 56.50(15) . . . . ?
Ni1 O9 Ni2 O1 -44.79(16) . . . . ?
Ni1 O9 Ni2 N1 -5.0(12) . . . . ?
Ni1 O9 Ni2 O7 -132.84(14) . . . 1_545 ?
Ni1 O9 Ni2 O7 148.72(14) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.150
_database_code_depnum_ccdc_archive 'CCDC 985196'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cncnc1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C22 H19 N2 O4 Zn'
_chemical_formula_sum            'C22 H19 N2 O4 Zn'
_chemical_formula_weight         440.76

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           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.1497(19)
_cell_length_b                   10.9266(9)
_cell_length_c                   18.6978(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4321.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5311
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26291
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.27
_reflns_number_total             5311
_reflns_number_gt                2910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+1.9853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     271
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.34881(18) 0.2884(4) 0.4668(2) 0.0524(9) Uani 1 1 d U . .
C2 C 0.29487(17) 0.3338(3) 0.42143(19) 0.0471(8) Uani 1 1 d U . .
C3 C 0.25065(17) 0.4131(3) 0.45001(19) 0.0524(9) Uani 1 1 d U . .
H3 H 0.2533 0.4353 0.4979 0.063 Uiso 1 1 calc R . .
C4 C 0.20248(17) 0.4597(3) 0.40812(19) 0.0510(8) Uani 1 1 d U . .
H4 H 0.1728 0.5131 0.4274 0.061 Uiso 1 1 calc R . .
C5 C 0.19916(16) 0.4254(3) 0.33674(18) 0.0452(8) Uani 1 1 d U . .
C6 C 0.24283(17) 0.3436(3) 0.30779(18) 0.0476(8) Uani 1 1 d U . .
C7 C 0.29103(17) 0.2983(3) 0.34993(19) 0.0512(8) Uani 1 1 d U . .
H7 H 0.3207 0.2446 0.3308 0.061 Uiso 1 1 calc R . .
C8 C 0.15623(16) 0.4640(3) 0.27958(18) 0.0438(8) Uani 1 1 d U . .
C9 C 0.10699(16) 0.5484(3) 0.27998(19) 0.0493(8) Uani 1 1 d U . .
H9 H 0.0947 0.5869 0.3221 0.059 Uiso 1 1 calc R . .
C10 C 0.07673(17) 0.5735(3) 0.21574(19) 0.0504(9) Uani 1 1 d U . .
H10 H 0.0442 0.6308 0.2150 0.060 Uiso 1 1 calc R . .
C11 C 0.09368(16) 0.5155(3) 0.15308(18) 0.0441(8) Uani 1 1 d U . .
C12 C 0.14272(16) 0.4286(3) 0.15276(19) 0.0492(8) Uani 1 1 d U . .
H12 H 0.1538 0.3879 0.1109 0.059 Uiso 1 1 calc R . .
C13 C 0.17383(16) 0.4052(3) 0.21599(18) 0.0461(8) Uani 1 1 d U . .
C14 C 0.22842(18) 0.3172(3) 0.22934(19) 0.0521(9) Uani 1 1 d U . .
C15 C 0.2051(2) 0.1843(4) 0.2206(2) 0.0772(13) Uani 1 1 d U . .
H15A H 0.2396 0.1289 0.2287 0.116 Uiso 1 1 calc R . .
H15B H 0.1890 0.1730 0.1730 0.116 Uiso 1 1 calc R . .
H15C H 0.1721 0.1684 0.2546 0.116 Uiso 1 1 calc R . .
C16 C 0.28440(19) 0.3402(4) 0.1800(2) 0.0709(12) Uani 1 1 d U . .
H16A H 0.3173 0.2823 0.1902 0.106 Uiso 1 1 calc R . .
H16B H 0.3000 0.4217 0.1874 0.106 Uiso 1 1 calc R . .
H16C H 0.2712 0.3312 0.1311 0.106 Uiso 1 1 calc R . .
C17 C 0.44148(17) -0.0447(3) 0.5864(2) 0.0507(9) Uani 1 1 d . . .
C18 C 0.5711(3) 0.2974(6) 0.5580(3) 0.1072(17) Uani 1 1 d U . .
H18 H 0.6017 0.2471 0.5377 0.129 Uiso 1 1 calc R . .
C19 C 0.5827(3) 0.3982(7) 0.5963(3) 0.1213(17) Uani 1 1 d U . .
H19 H 0.6222 0.4310 0.6069 0.146 Uiso 1 1 calc R . .
C20 C 0.4821(3) 0.3699(5) 0.5891(3) 0.0924(14) Uani 1 1 d U . .
H20 H 0.4388 0.3814 0.5947 0.111 Uiso 1 1 calc R . .
C21 C 0.5134(4) 0.5572(7) 0.6569(4) 0.1439(19) Uani 1 1 d U . .
C22 C 0.5312(6) 0.5954(13) 0.7181(7) 0.124(3) Uani 0.50 1 d PU . .
C22' C 0.4817(7) 0.4979(12) 0.7325(7) 0.120(3) Uani 0.50 1 d PU . .
N1 N 0.5257(3) 0.4436(5) 0.6166(2) 0.1064(16) Uani 1 1 d . . .
N2 N 0.50694(17) 0.2798(4) 0.55337(18) 0.0699(10) Uani 1 1 d . . .
O1 O 0.39326(12) 0.2336(2) 0.43229(13) 0.0611(7) Uani 1 1 d . . .
O2 O 0.34902(14) 0.3045(3) 0.53153(15) 0.0743(9) Uani 1 1 d . . .
O3 O 0.42949(12) 0.0128(2) 0.52953(13) 0.0562(7) Uani 1 1 d . . .
O4 O 0.48158(13) -0.1293(3) 0.58948(15) 0.0705(8) Uani 1 1 d . . .
Zn1 Zn 0.46009(2) 0.16639(4) 0.48976(2) 0.05128(17) Uani 1 1 d . . .


_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
C1 O2 1.223(4) . ?
C1 O1 1.288(4) . ?
C1 C2 1.506(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.394(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 C8 1.465(4) . ?
C6 C7 1.380(5) . ?
C6 C14 1.526(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(5) . ?
C8 C13 1.402(5) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(5) . ?
C11 C17 1.486(5) 2_554 ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.523(5) . ?
C14 C16 1.522(6) . ?
C14 C15 1.543(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O4 1.256(4) . ?
C17 O3 1.261(4) . ?
C17 C11 1.486(5) 2 ?
C18 C19 1.336(8) . ?
C18 N2 1.373(6) . ?
C18 H18 0.9300 . ?
C19 N1 1.357(8) . ?
C19 H19 0.9300 . ?
C20 N2 1.301(6) . ?
C20 N1 1.328(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.276(12) . ?
C21 N1 1.475(8) . ?
C21 C22' 1.694(16) . ?
C22 C22' 1.435(17) 4_656 ?
C22 C22' 1.517(18) . ?
C22 C22 1.78(3) 4_656 ?
C22' C22' 1.01(2) 4_656 ?
C22' C22 1.435(17) 4_656 ?
N2 Zn1 1.983(4) . ?
O1 Zn1 1.922(2) . ?
O3 Zn1 1.946(3) . ?
O4 Zn1 1.970(3) 5_656 ?
Zn1 O4 1.970(3) 5_656 ?

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
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 120.9(3) . . ?
O1 C1 C2 115.1(3) . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 119.5(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 C8 130.9(3) . . ?
C6 C5 C8 108.2(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 C14 129.0(3) . . ?
C5 C6 C14 111.2(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C9 C8 C13 120.5(3) . . ?
C9 C8 C5 130.6(3) . . ?
C13 C8 C5 108.8(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 C17 119.0(3) . 2_554 ?
C12 C11 C17 120.7(3) . 2_554 ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 C14 128.3(3) . . ?
C8 C13 C14 110.6(3) . . ?
C16 C14 C13 112.7(3) . . ?
C16 C14 C6 113.4(3) . . ?
C13 C14 C6 100.9(3) . . ?
C16 C14 C15 109.9(3) . . ?
C13 C14 C15 109.5(3) . . ?
C6 C14 C15 110.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O3 122.8(3) . . ?
O4 C17 C11 117.2(3) . 2 ?
O3 C17 C11 120.0(3) . 2 ?
C19 C18 N2 109.4(6) . . ?
C19 C18 H18 125.3 . . ?
N2 C18 H18 125.3 . . ?
C18 C19 N1 106.7(6) . . ?
C18 C19 H19 126.6 . . ?
N1 C19 H19 126.6 . . ?
N2 C20 N1 112.1(5) . . ?
N2 C20 H20 124.0 . . ?
N1 C20 H20 124.0 . . ?
C22 C21 N1 133.0(10) . . ?
C22 C21 C22' 59.5(7) . . ?
N1 C21 C22' 100.1(7) . . ?
C21 C22 C22' 106.1(11) . 4_656 ?
C21 C22 C22' 74.1(8) . . ?
C22' C22 C22' 39.9(9) 4_656 . ?
C21 C22 C22 112.5(12) . 4_656 ?
C22' C22 C22 55.1(8) 4_656 4_656 ?
C22' C22 C22 50.9(8) . 4_656 ?
C22' C22' C22 74.4(12) 4_656 4_656 ?
C22' C22' C22 65.7(12) 4_656 . ?
C22 C22' C22 74.0(12) 4_656 . ?
C22' C22' C21 103.7(19) 4_656 . ?
C22 C22' C21 109.1(10) 4_656 . ?
C22 C22' C21 46.4(7) . . ?
C20 N1 C19 106.7(5) . . ?
C20 N1 C21 125.8(6) . . ?
C19 N1 C21 127.3(6) . . ?
C20 N2 C18 105.1(5) . . ?
C20 N2 Zn1 125.4(3) . . ?
C18 N2 Zn1 128.3(4) . . ?
C1 O1 Zn1 115.7(2) . . ?
C17 O3 Zn1 133.2(3) . . ?
C17 O4 Zn1 122.7(3) . 5_656 ?
O1 Zn1 O3 107.39(12) . . ?
O1 Zn1 O4 96.82(12) . 5_656 ?
O3 Zn1 O4 108.55(11) . 5_656 ?
O1 Zn1 N2 117.65(13) . . ?
O3 Zn1 N2 118.41(13) . . ?
O4 Zn1 N2 105.47(15) 5_656 . ?

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
O2 C1 C2 C3 11.7(6) . . . . ?
O1 C1 C2 C3 -167.9(4) . . . . ?
O2 C1 C2 C7 -170.3(4) . . . . ?
O1 C1 C2 C7 10.1(5) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 177.2(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C3 C4 C5 C8 -176.5(4) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C8 C5 C6 C7 176.5(3) . . . . ?
C4 C5 C6 C14 178.3(3) . . . . ?
C8 C5 C6 C14 -3.5(4) . . . . ?
C5 C6 C7 C2 0.9(6) . . . . ?
C14 C6 C7 C2 -179.1(4) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C1 C2 C7 C6 -177.7(3) . . . . ?
C4 C5 C8 C9 1.4(7) . . . . ?
C6 C5 C8 C9 -176.5(4) . . . . ?
C4 C5 C8 C13 178.1(4) . . . . ?
C6 C5 C8 C13 0.2(4) . . . . ?
C13 C8 C9 C10 -0.9(6) . . . . ?
C5 C8 C9 C10 175.4(4) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C9 C10 C11 C17 178.8(3) . . . 2_554 ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C17 C11 C12 C13 179.9(3) 2_554 . . . ?
C11 C12 C13 C8 1.6(6) . . . . ?
C11 C12 C13 C14 -179.3(4) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
C5 C8 C13 C12 -177.6(3) . . . . ?
C9 C8 C13 C14 -179.7(3) . . . . ?
C5 C8 C13 C14 3.2(4) . . . . ?
C12 C13 C14 C16 54.7(5) . . . . ?
C8 C13 C14 C16 -126.2(3) . . . . ?
C12 C13 C14 C6 175.9(4) . . . . ?
C8 C13 C14 C6 -4.9(4) . . . . ?
C12 C13 C14 C15 -68.0(5) . . . . ?
C8 C13 C14 C15 111.2(4) . . . . ?
C7 C6 C14 C16 -54.1(5) . . . . ?
C5 C6 C14 C16 125.8(3) . . . . ?
C7 C6 C14 C13 -174.9(4) . . . . ?
C5 C6 C14 C13 5.1(4) . . . . ?
C7 C6 C14 C15 69.4(5) . . . . ?
C5 C6 C14 C15 -110.6(4) . . . . ?
N2 C18 C19 N1 0.7(7) . . . . ?
N1 C21 C22 C22' -50.0(16) . . . 4_656 ?
C22' C21 C22 C22' 24.2(11) . . . 4_656 ?
N1 C21 C22 C22' -74.2(12) . . . . ?
N1 C21 C22 C22 -108.3(11) . . . 4_656 ?
C22' C21 C22 C22 -34.1(7) . . . 4_656 ?
C21 C22 C22' C22' 142.1(18) . . . 4_656 ?
C22 C22 C22' C22' -79.8(16) 4_656 . . 4_656 ?
C21 C22 C22' C22 -138.1(12) . . . 4_656 ?
C22' C22 C22' C22 79.8(16) 4_656 . . 4_656 ?
C22' C22 C22' C21 -142.1(18) 4_656 . . . ?
C22 C22 C22' C21 138.1(12) 4_656 . . . ?
C22 C21 C22' C22' -35.1(11) . . . 4_656 ?
N1 C21 C22' C22' 99.3(9) . . . 4_656 ?
C22 C21 C22' C22 42.8(14) . . . 4_656 ?
N1 C21 C22' C22 177.2(9) . . . 4_656 ?
N1 C21 C22' C22 134.4(10) . . . . ?
N2 C20 N1 C19 0.8(7) . . . . ?
N2 C20 N1 C21 176.9(5) . . . . ?
C18 C19 N1 C20 -0.9(7) . . . . ?
C18 C19 N1 C21 -176.9(6) . . . . ?
C22 C21 N1 C20 126.4(12) . . . . ?
C22' C21 N1 C20 69.0(8) . . . . ?
C22 C21 N1 C19 -58.3(14) . . . . ?
C22' C21 N1 C19 -115.7(7) . . . . ?
N1 C20 N2 C18 -0.3(6) . . . . ?
N1 C20 N2 Zn1 -168.5(3) . . . . ?
C19 C18 N2 C20 -0.3(7) . . . . ?
C19 C18 N2 Zn1 167.4(4) . . . . ?
O2 C1 O1 Zn1 4.0(5) . . . . ?
C2 C1 O1 Zn1 -176.4(2) . . . . ?
O4 C17 O3 Zn1 -95.3(4) . . . . ?
C11 C17 O3 Zn1 86.3(4) 2 . . . ?
O3 C17 O4 Zn1 9.6(6) . . . 5_656 ?
C11 C17 O4 Zn1 -172.1(3) 2 . . 5_656 ?
C1 O1 Zn1 O3 79.0(3) . . . . ?
C1 O1 Zn1 O4 -169.1(3) . . . 5_656 ?
C1 O1 Zn1 N2 -57.6(3) . . . . ?
C17 O3 Zn1 O1 -150.5(3) . . . . ?
C17 O3 Zn1 O4 105.8(3) . . . 5_656 ?
C17 O3 Zn1 N2 -14.3(4) . . . . ?
C20 N2 Zn1 O1 38.1(5) . . . . ?
C18 N2 Zn1 O1 -127.2(4) . . . . ?
C20 N2 Zn1 O3 -93.7(4) . . . . ?
C18 N2 Zn1 O3 100.9(4) . . . . ?
C20 N2 Zn1 O4 144.6(4) . . . 5_656 ?
C18 N2 Zn1 O4 -20.7(5) . . . 5_656 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 985197'
