# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_d:\cdbttb\h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H40 Cd3 O18'
_chemical_formula_weight         1481.17

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2221

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

_cell_length_a                   28.677(2)
_cell_length_b                   15.8555(11)
_cell_length_c                   21.4018(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9731.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            208073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         32.62
_reflns_number_total             18334
_reflns_number_gt                15215
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.0974P)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       ?
_chemical_absolute_configuration unk
_refine_ls_number_reflns         18334
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.704627(8) 0.028447(15) 0.739897(15) 0.01864(6) Uani 1 1 d . . .
Cd3 Cd 0.791376(8) 0.513909(15) 0.756872(14) 0.01762(6) Uani 1 1 d . . .
Cd2 Cd 0.753264(9) 0.239104(16) 0.737370(14) 0.02055(6) Uani 1 1 d . . .
C18 C 0.88077(11) 0.2971(2) 0.7547(2) 0.0189(7) Uani 1 1 d . . .
C21 C 0.94618(11) 0.1651(2) 0.7506(2) 0.0174(7) Uani 1 1 d . . .
C24 C 0.97598(10) 0.08865(19) 0.75141(18) 0.0160(7) Uani 1 1 d . . .
C25 C 0.95254(11) 0.0106(2) 0.7540(2) 0.0194(7) Uani 1 1 d . . .
H25 H 0.9202 0.0107 0.7571 0.023 Uiso 1 1 calc R . .
C26 C 0.97538(11) -0.0663(2) 0.75203(19) 0.0179(7) Uani 1 1 d . . .
C27 C 0.94721(12) -0.1454(2) 0.7535(2) 0.0199(7) Uani 1 1 d . . .
O4 O 0.64314(11) 0.95005(19) 0.78970(17) 0.0333(7) Uani 1 1 d . . .
O9 O 0.75533(11) 0.0094(2) 0.81814(16) 0.0319(7) Uani 1 1 d . . .
O14 O 0.85372(10) 0.43140(19) 0.78596(18) 0.0329(7) Uani 1 1 d . . .
C13 C 0.61326(13) 0.8221(2) 0.7473(2) 0.0234(8) Uani 1 1 d . . .
O3 O 0.67610(10) 0.90170(19) 0.70369(17) 0.0314(7) Uani 1 1 d . . .
C16 C 0.64586(13) 0.8965(2) 0.7475(2) 0.0263(9) Uani 1 1 d . . .
C33 C 0.84487(12) 0.3639(2) 0.7572(2) 0.0217(7) Uani 1 1 d . . .
C20 C 0.95202(12) 0.2320(2) 0.79263(18) 0.0178(7) Uani 1 1 d . . .
H20 H 0.9777 0.2327 0.8192 0.021 Uiso 1 1 calc R . .
O13 O 0.80564(10) 0.35104(18) 0.73155(15) 0.0269(6) Uani 1 1 d . . .
C14 C 0.57869(14) 0.8150(2) 0.7922(2) 0.0248(8) Uani 1 1 d . . .
H14 H 0.5757 0.8560 0.8230 0.030 Uiso 1 1 calc R . .
O10 O 0.78785(11) 0.1317(2) 0.78757(17) 0.0337(7) Uani 1 1 d . . .
C50 C 0.78687(13) 0.0656(2) 0.81844(19) 0.0211(7) Uani 1 1 d . . .
C12 C 0.61809(13) 0.7592(3) 0.7024(2) 0.0271(9) Uani 1 1 d . . .
H12 H 0.6411 0.7636 0.6720 0.032 Uiso 1 1 calc R . .
C23 C 0.87713(12) 0.2324(2) 0.71113(19) 0.0208(7) Uani 1 1 d . . .
H23 H 0.8526 0.2325 0.6828 0.025 Uiso 1 1 calc R . .
C22 C 0.90917(12) 0.1687(2) 0.7094(2) 0.0229(8) Uani 1 1 d . . .
H22 H 0.9059 0.1264 0.6796 0.028 Uiso 1 1 calc R . .
C35 C 0.82901(14) 0.0504(3) 0.8603(2) 0.0224(8) Uani 1 1 d . . .
C19 C 0.91980(13) 0.2971(2) 0.7950(2) 0.0205(7) Uani 1 1 d . . .
H19 H 0.9239 0.3411 0.8233 0.025 Uiso 1 1 calc R . .
O2 O 0.68316(9) 0.16375(17) 0.75760(18) 0.0290(7) Uani 1 1 d . . .
O5 O 0.74029(10) 0.48845(18) 0.68084(15) 0.0249(6) Uani 1 1 d . . .
O7 O 0.25683(11) 0.4657(2) 0.66444(16) 0.0332(7) Uani 1 1 d . . .
O17 O 0.71484(11) 0.3228(2) 0.67097(16) 0.0319(7) Uani 1 1 d . . .
O11 O 1.23826(10) 0.0190(2) 0.82900(16) 0.0290(7) Uani 1 1 d . . .
C15 C 0.54850(13) 0.7462(3) 0.7910(2) 0.0234(8) Uani 1 1 d . . .
H15 H 0.5246 0.7432 0.8203 0.028 Uiso 1 1 calc R . .
C7 C 0.52416(10) 0.4502(2) 0.74752(18) 0.0160(7) Uani 1 1 d . . .
C8 C 0.54785(11) 0.52703(19) 0.74643(17) 0.0154(6) Uani 1 1 d . . .
H8 H 0.5803 0.5267 0.7446 0.018 Uiso 1 1 calc R . .
C9 C 0.52448(10) 0.6047(2) 0.74801(18) 0.0151(7) Uani 1 1 d . . .
C10 C 0.55300(12) 0.6823(2) 0.7476(2) 0.0195(7) Uani 1 1 d . . .
C64 C 0.33147(12) 0.5197(3) 0.6335(2) 0.0227(8) Uani 1 1 d . . .
O12 O 1.22973(11) 0.1552(2) 0.84910(16) 0.0292(7) Uani 1 1 d . . .
C68 C 0.28598(13) 0.5260(3) 0.6694(2) 0.0241(8) Uani 1 1 d . . .
O16 O 0.83375(12) -0.3756(2) 0.8006(2) 0.0483(11) Uani 1 1 d . . .
O1 O 0.63662(11) 0.1038(2) 0.68737(18) 0.0348(8) Uani 1 1 d . . .
O15 O 0.85410(14) -0.4064(3) 0.7056(2) 0.0473(10) Uani 1 1 d . . .
C34 C 0.85679(14) -0.3613(2) 0.7544(3) 0.0344(11) Uani 1 1 d . . .
C11 C 0.58874(13) 0.6904(2) 0.7029(2) 0.0235(8) Uani 1 1 d . . .
H11 H 0.5926 0.6484 0.6730 0.028 Uiso 1 1 calc R . .
C38 C 0.90901(13) 0.0234(3) 0.93197(19) 0.0220(7) Uani 1 1 d . . .
O6 O 0.74385(10) 0.62315(19) 0.65408(16) 0.0299(7) Uani 1 1 d . . .
C1 C 0.55310(11) 0.3723(2) 0.74377(19) 0.0158(6) Uani 1 1 d . . .
C44 C 1.08336(13) 0.0291(3) 0.93683(19) 0.0224(8) Uani 1 1 d . . .
C61 C 0.41558(12) 0.5094(3) 0.56850(18) 0.0190(7) Uani 1 1 d . . .
C60 C 0.46063(12) 0.5072(3) 0.53257(19) 0.0208(7) Uani 1 1 d . . .
C41 C 0.95313(12) 0.0105(3) 0.96782(19) 0.0203(7) Uani 1 1 d . . .
C43 C 1.03752(12) 0.0127(3) 0.96849(19) 0.0214(7) Uani 1 1 d . . .
C42 C 0.99523(12) 0.0213(2) 0.9375(2) 0.0223(8) Uani 1 1 d . . .
H42 H 0.9953 0.0348 0.8952 0.027 Uiso 1 1 calc R . .
C5 C 0.57331(13) 0.2399(3) 0.6948(2) 0.0246(8) Uani 1 1 d . . .
H5 H 0.5666 0.1970 0.6666 0.030 Uiso 1 1 calc R . .
C30 C 0.89027(13) -0.2891(3) 0.7540(3) 0.0310(10) Uani 1 1 d . . .
C52 C 0.67683(12) 0.5438(2) 0.62546(19) 0.0191(7) Uani 1 1 d . . .
C4 C 0.61375(13) 0.2357(2) 0.7308(2) 0.0258(8) Uani 1 1 d . . .
C53 C 0.64649(13) 0.4817(3) 0.64416(19) 0.0218(7) Uani 1 1 d . . .
H53 H 0.6547 0.4457 0.6766 0.026 Uiso 1 1 calc R . .
C49 C 1.10140(13) -0.0244(3) 0.8909(2) 0.0239(8) Uani 1 1 d . . .
H49 H 1.0842 -0.0707 0.8775 0.029 Uiso 1 1 calc R . .
C39 C 0.87353(13) -0.0364(3) 0.9303(2) 0.0234(8) Uani 1 1 d . . .
H39 H 0.8763 -0.0853 0.9540 0.028 Uiso 1 1 calc R . .
C66 C 0.38268(13) 0.4480(3) 0.56284(19) 0.0230(8) Uani 1 1 d . . .
H66 H 0.3886 0.4021 0.5370 0.028 Uiso 1 1 calc R . .
C6 C 0.54266(12) 0.3081(2) 0.7009(2) 0.0198(7) Uani 1 1 d . . .
H6 H 0.5157 0.3109 0.6767 0.024 Uiso 1 1 calc R . .
C40 C 0.83408(13) -0.0243(3) 0.8939(2) 0.0242(8) Uani 1 1 d . . .
H40 H 0.8112 -0.0658 0.8919 0.029 Uiso 1 1 calc R . .
C32 C 0.95105(14) -0.2053(3) 0.7052(2) 0.0252(8) Uani 1 1 d . . .
H32 H 0.9727 -0.1981 0.6733 0.030 Uiso 1 1 calc R . .
C57 C 0.66356(12) 0.5981(2) 0.5769(2) 0.0221(7) Uani 1 1 d . . .
H57 H 0.6833 0.6413 0.5642 0.026 Uiso 1 1 calc R . .
C45 C 1.11004(14) 0.0990(3) 0.9545(2) 0.0245(8) Uani 1 1 d . . .
H45 H 1.0990 0.1350 0.9855 0.029 Uiso 1 1 calc R . .
C48 C 1.14537(14) -0.0082(3) 0.8648(2) 0.0245(8) Uani 1 1 d . . .
H48 H 1.1577 -0.0453 0.8355 0.029 Uiso 1 1 calc R . .
C2 C 0.59261(13) 0.3659(3) 0.7808(2) 0.0238(8) Uani 1 1 d . . .
H2 H 0.5988 0.4072 0.8106 0.029 Uiso 1 1 calc R . .
C67 C 0.72345(13) 0.5542(3) 0.6554(2) 0.0219(8) Uani 1 1 d . . .
C47 C 1.17034(13) 0.0618(3) 0.8820(2) 0.0216(8) Uani 1 1 d . . .
C65 C 0.34074(13) 0.4521(3) 0.59451(19) 0.0227(8) Uani 1 1 d . . .
H65 H 0.3188 0.4095 0.5896 0.027 Uiso 1 1 calc R . .
C62 C 0.40643(13) 0.5785(3) 0.6079(2) 0.0235(8) Uani 1 1 d . . .
H62 H 0.4281 0.6217 0.6119 0.028 Uiso 1 1 calc R . .
C46 C 1.15229(13) 0.1153(3) 0.9268(2) 0.0239(8) Uani 1 1 d . . .
H46 H 1.1690 0.1631 0.9384 0.029 Uiso 1 1 calc R . .
C51 C 1.21653(13) 0.0814(3) 0.8512(2) 0.0218(8) Uani 1 1 d . . .
O18 O 0.74059(15) 0.2962(3) 0.83264(19) 0.0483(10) Uani 1 1 d . . .
C31 C 0.92155(15) -0.2762(3) 0.7062(2) 0.0288(9) Uani 1 1 d . . .
H31 H 0.9232 -0.3152 0.6738 0.035 Uiso 1 1 calc R . .
C29 C 0.88875(16) -0.2300(3) 0.8026(3) 0.0373(11) Uani 1 1 d . . .
H29 H 0.8684 -0.2384 0.8359 0.045 Uiso 1 1 calc R . .
C36 C 0.86349(15) 0.1093(3) 0.8627(2) 0.0288(9) Uani 1 1 d . . .
H36 H 0.8601 0.1590 0.8401 0.035 Uiso 1 1 calc R . .
C37 C 0.90294(14) 0.0973(3) 0.8975(2) 0.0289(9) Uani 1 1 d . . .
H37 H 0.9259 0.1387 0.8981 0.035 Uiso 1 1 calc R . .
C3 C 0.62327(13) 0.2982(3) 0.7738(2) 0.0246(8) Uani 1 1 d . . .
H3 H 0.6501 0.2953 0.7981 0.030 Uiso 1 1 calc R . .
C17 C 0.64594(13) 0.1630(2) 0.7234(2) 0.0259(9) Uani 1 1 d . . .
C63 C 0.36485(14) 0.5817(3) 0.6407(2) 0.0276(9) Uani 1 1 d . . .
H63 H 0.3593 0.6262 0.6680 0.033 Uiso 1 1 calc R . .
C28 C 0.91687(15) -0.1593(3) 0.8019(3) 0.0329(10) Uani 1 1 d . . .
H28 H 0.9152 -0.1207 0.8346 0.039 Uiso 1 1 calc R . .
C59 C 0.50356(13) 0.5159(2) 0.5634(2) 0.0217(7) Uani 1 1 d . . .
H59 H 0.5039 0.5264 0.6061 0.026 Uiso 1 1 calc R . .
C58 C 0.54546(12) 0.5092(3) 0.53169(18) 0.0186(7) Uani 1 1 d . . .
C55 C 0.58985(12) 0.5240(3) 0.56583(18) 0.0191(7) Uani 1 1 d . . .
C56 C 0.62006(14) 0.5864(3) 0.5476(2) 0.0274(8) Uani 1 1 d . . .
H56 H 0.6116 0.6220 0.5150 0.033 Uiso 1 1 calc R . .
C54 C 0.60292(13) 0.4724(3) 0.6144(2) 0.0232(8) Uani 1 1 d . . .
H54 H 0.5826 0.4305 0.6278 0.028 Uiso 1 1 calc R . .
O8 O 0.27894(11) 0.5864(2) 0.70268(18) 0.0373(8) 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
Cd1 O11 2.209(3) 4_756 ?
Cd1 O9 2.238(3) . ?
Cd1 O2 2.264(3) . ?
Cd1 O3 2.304(3) 1_545 ?
Cd1 O4 2.406(3) 1_545 ?
Cd1 O1 2.548(3) . ?
Cd1 C16 2.691(4) 1_545 ?
Cd1 C17 2.741(4) . ?
Cd3 O5 2.226(3) . ?
Cd3 O14 2.301(3) . ?
Cd3 O7 2.309(3) 4_656 ?
Cd3 O16 2.329(4) 1_565 ?
Cd3 O15 2.457(4) 1_565 ?
Cd3 O8 2.478(3) 4_656 ?
Cd3 C34 2.727(4) 1_565 ?
Cd3 C68 2.729(4) 4_656 ?
Cd2 O17 2.235(3) . ?
Cd2 O10 2.244(3) . ?
Cd2 O18 2.261(4) . ?
Cd2 O13 2.328(3) . ?
Cd2 O12 2.330(3) 4_756 ?
Cd2 O2 2.378(3) . ?
C18 C23 1.390(5) . ?
C18 C19 1.413(5) . ?
C18 C33 1.479(5) . ?
C21 C22 1.381(5) . ?
C21 C20 1.401(5) . ?
C21 C24 1.483(4) . ?
C24 C24 1.379(6) 4_756 ?
C24 C25 1.410(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C26 1.415(6) 4_756 ?
C26 C27 1.492(5) . ?
C27 C28 1.370(6) . ?
C27 C32 1.408(6) . ?
O4 C16 1.242(5) . ?
O4 Cd1 2.406(3) 1_565 ?
O9 C50 1.270(5) . ?
O14 C33 1.259(5) . ?
C13 C14 1.386(6) . ?
C13 C12 1.392(6) . ?
C13 C16 1.505(5) . ?
O3 C16 1.280(5) . ?
O3 Cd1 2.304(3) 1_565 ?
C16 Cd1 2.691(4) 1_565 ?
C33 O13 1.269(5) . ?
C20 C19 1.387(5) . ?
C20 H20 0.9300 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9300 . ?
O10 C50 1.240(5) . ?
C50 C35 1.523(5) . ?
C12 C11 1.377(5) . ?
C12 H12 0.9300 . ?
C23 C22 1.366(5) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C35 C36 1.362(6) . ?
C35 C40 1.393(6) . ?
C19 H19 0.9300 . ?
O2 C17 1.294(5) . ?
O5 C67 1.272(5) . ?
O7 C68 1.275(5) . ?
O7 Cd3 2.309(3) 4_656 ?
O11 C51 1.263(5) . ?
O11 Cd1 2.209(3) 4_756 ?
C15 C10 1.381(5) . ?
C15 H15 0.9300 . ?
C7 C7 1.390(6) 4_656 ?
C7 C8 1.395(4) . ?
C7 C1 1.490(4) . ?
C8 C9 1.402(4) . ?
C8 H8 0.9300 . ?
C9 C9 1.407(6) 4_656 ?
C9 C10 1.478(4) . ?
C10 C11 1.408(5) . ?
C64 C63 1.380(6) . ?
C64 C65 1.384(6) . ?
C64 C68 1.517(5) . ?
O12 C51 1.231(5) . ?
O12 Cd2 2.330(3) 4_756 ?
C68 O8 1.211(5) . ?
C68 Cd3 2.729(4) 4_656 ?
O16 C34 1.211(7) . ?
O16 Cd3 2.329(4) 1_545 ?
O1 C17 1.244(6) . ?
O15 C34 1.268(7) . ?
O15 Cd3 2.457(4) 1_545 ?
C34 C30 1.494(5) . ?
C34 Cd3 2.727(4) 1_545 ?
C11 H11 0.9300 . ?
C38 C39 1.391(5) . ?
C38 C37 1.396(6) . ?
C38 C41 1.494(5) . ?
O6 C67 1.240(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.403(5) . ?
C44 C49 1.398(6) . ?
C44 C45 1.399(6) . ?
C44 C43 1.502(5) . ?
C61 C66 1.361(5) . ?
C61 C62 1.408(6) . ?
C61 C60 1.504(5) . ?
C60 C59 1.403(5) . ?
C60 C60 1.413(8) 3_566 ?
C41 C42 1.381(5) . ?
C41 C41 1.417(8) 3_557 ?
C43 C42 1.389(5) . ?
C43 C43 1.408(8) 3_557 ?
C42 H42 0.9300 . ?
C5 C4 1.394(6) . ?
C5 C6 1.400(5) . ?
C5 H5 0.9300 . ?
C30 C31 1.377(7) . ?
C30 C29 1.401(7) . ?
C52 C53 1.373(5) . ?
C52 C57 1.401(6) . ?
C52 C67 1.491(5) . ?
C4 C3 1.379(6) . ?
C4 C17 1.485(5) . ?
C53 C54 1.410(5) . ?
C53 H53 0.9300 . ?
C49 C48 1.402(5) . ?
C49 H49 0.9300 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9300 . ?
C66 C65 1.382(5) . ?
C66 H66 0.9300 . ?
C6 H6 0.9300 . ?
C40 H40 0.9300 . ?
C32 C31 1.407(5) . ?
C32 H32 0.9300 . ?
C57 C56 1.409(5) . ?
C57 H57 0.9300 . ?
C45 C46 1.373(5) . ?
C45 H45 0.9300 . ?
C48 C47 1.371(6) . ?
C48 H48 0.9300 . ?
C2 C3 1.396(5) . ?
C2 H2 0.9300 . ?
C47 C46 1.380(6) . ?
C47 C51 1.512(5) . ?
C65 H65 0.9300 . ?
C62 C63 1.385(5) . ?
C62 H62 0.9300 . ?
C46 H46 0.9300 . ?
C31 H31 0.9300 . ?
C29 C28 1.381(6) . ?
C29 H29 0.9300 . ?
C36 C37 1.367(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C3 H3 0.9300 . ?
C63 H63 0.9300 . ?
C28 H28 0.9300 . ?
C59 C58 1.384(5) . ?
C59 H59 0.9300 . ?
C58 C58 1.388(8) 3_566 ?
C58 C55 1.486(5) . ?
C55 C56 1.371(6) . ?
C55 C54 1.374(6) . ?
C56 H56 0.9300 . ?
C54 H54 0.9300 . ?
O8 Cd3 2.477(3) 4_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
O11 Cd1 O9 90.49(12) 4_756 . ?
O11 Cd1 O2 112.20(11) 4_756 . ?
O9 Cd1 O2 100.32(13) . . ?
O11 Cd1 O3 88.82(11) 4_756 1_545 ?
O9 Cd1 O3 111.39(13) . 1_545 ?
O2 Cd1 O3 141.84(11) . 1_545 ?
O11 Cd1 O4 143.50(11) 4_756 1_545 ?
O9 Cd1 O4 94.30(12) . 1_545 ?
O2 Cd1 O4 102.48(11) . 1_545 ?
O3 Cd1 O4 55.82(11) 1_545 1_545 ?
O11 Cd1 O1 107.75(12) 4_756 . ?
O9 Cd1 O1 152.93(12) . . ?
O2 Cd1 O1 54.66(11) . . ?
O3 Cd1 O1 89.35(11) 1_545 . ?
O4 Cd1 O1 82.92(12) 1_545 . ?
O11 Cd1 C16 116.85(13) 4_756 1_545 ?
O9 Cd1 C16 104.88(13) . 1_545 ?
O2 Cd1 C16 123.80(11) . 1_545 ?
O3 Cd1 C16 28.35(13) 1_545 1_545 ?
O4 Cd1 C16 27.48(12) 1_545 1_545 ?
O1 Cd1 C16 84.94(11) . 1_545 ?
O11 Cd1 C17 114.98(13) 4_756 . ?
O9 Cd1 C17 126.89(14) . . ?
O2 Cd1 C17 27.96(12) . . ?
O3 Cd1 C17 114.70(12) 1_545 . ?
O4 Cd1 C17 90.54(11) 1_545 . ?
O1 Cd1 C17 26.90(12) . . ?
C16 Cd1 C17 103.21(12) 1_545 . ?
O5 Cd3 O14 127.29(11) . . ?
O5 Cd3 O7 94.54(12) . 4_656 ?
O14 Cd3 O7 94.56(13) . 4_656 ?
O5 Cd3 O16 140.69(14) . 1_565 ?
O14 Cd3 O16 85.03(12) . 1_565 ?
O7 Cd3 O16 105.55(14) 4_656 1_565 ?
O5 Cd3 O15 104.40(12) . 1_565 ?
O14 Cd3 O15 81.05(13) . 1_565 ?
O7 Cd3 O15 159.11(13) 4_656 1_565 ?
O16 Cd3 O15 53.88(14) 1_565 1_565 ?
O5 Cd3 O8 78.70(12) . 4_656 ?
O14 Cd3 O8 143.29(13) . 4_656 ?
O7 Cd3 O8 53.97(12) 4_656 4_656 ?
O16 Cd3 O8 86.27(12) 1_565 4_656 ?
O15 Cd3 O8 120.87(13) 1_565 4_656 ?
O5 Cd3 C34 124.75(14) . 1_565 ?
O14 Cd3 C34 83.30(12) . 1_565 ?
O7 Cd3 C34 131.78(16) 4_656 1_565 ?
O16 Cd3 C34 26.24(16) 1_565 1_565 ?
O15 Cd3 C34 27.68(15) 1_565 1_565 ?
O8 Cd3 C34 103.29(13) 4_656 1_565 ?
O5 Cd3 C68 84.28(12) . 4_656 ?
O14 Cd3 C68 121.01(13) . 4_656 ?
O7 Cd3 C68 27.75(12) 4_656 4_656 ?
O16 Cd3 C68 97.98(13) 1_565 4_656 ?
O15 Cd3 C68 144.80(14) 1_565 4_656 ?
O8 Cd3 C68 26.33(12) 4_656 4_656 ?
C34 Cd3 C68 121.30(14) 1_565 4_656 ?
O17 Cd2 O10 166.61(12) . . ?
O17 Cd2 O18 104.84(14) . . ?
O10 Cd2 O18 86.75(14) . . ?
O17 Cd2 O13 80.29(11) . . ?
O10 Cd2 O13 108.59(11) . . ?
O18 Cd2 O13 81.17(13) . . ?
O17 Cd2 O12 86.40(12) . 4_756 ?
O10 Cd2 O12 81.65(12) . 4_756 ?
O18 Cd2 O12 168.11(13) . 4_756 ?
O13 Cd2 O12 104.92(11) . 4_756 ?
O17 Cd2 O2 89.85(11) . . ?
O10 Cd2 O2 84.57(11) . . ?
O18 Cd2 O2 84.33(14) . . ?
O13 Cd2 O2 159.71(10) . . ?
O12 Cd2 O2 91.99(11) 4_756 . ?
C23 C18 C19 118.0(3) . . ?
C23 C18 C33 120.1(3) . . ?
C19 C18 C33 121.9(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 C24 118.9(3) . . ?
C20 C21 C24 122.8(3) . . ?
C24 C24 C25 118.56(18) 4_756 . ?
C24 C24 C21 125.11(17) 4_756 . ?
C25 C24 C21 116.3(3) . . ?
C26 C25 C24 123.1(3) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C26 118.29(18) . 4_756 ?
C25 C26 C27 118.9(3) . . ?
C26 C26 C27 122.80(18) 4_756 . ?
C28 C27 C32 119.7(3) . . ?
C28 C27 C26 119.7(4) . . ?
C32 C27 C26 120.6(4) . . ?
C16 O4 Cd1 89.1(3) . 1_565 ?
C50 O9 Cd1 111.8(3) . . ?
C33 O14 Cd3 101.2(2) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 C16 120.3(4) . . ?
C12 C13 C16 120.1(4) . . ?
C16 O3 Cd1 92.9(3) . 1_565 ?
O4 C16 O3 122.1(4) . . ?
O4 C16 C13 119.9(4) . . ?
O3 C16 C13 118.0(4) . . ?
O4 C16 Cd1 63.4(2) . 1_565 ?
O3 C16 Cd1 58.8(2) . 1_565 ?
C13 C16 Cd1 176.3(3) . 1_565 ?
O14 C33 O13 121.8(3) . . ?
O14 C33 C18 119.1(3) . . ?
O13 C33 C18 119.1(3) . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C33 O13 Cd2 132.2(3) . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C50 O10 Cd2 152.5(3) . . ?
O10 C50 O9 127.4(4) . . ?
O10 C50 C35 115.4(4) . . ?
O9 C50 C35 117.2(4) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C36 C35 C40 119.2(4) . . ?
C36 C35 C50 119.3(4) . . ?
C40 C35 C50 121.4(4) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 O2 Cd1 97.0(2) . . ?
C17 O2 Cd2 126.8(3) . . ?
Cd1 O2 Cd2 102.46(10) . . ?
C67 O5 Cd3 114.5(3) . . ?
C68 O7 Cd3 94.8(3) . 4_656 ?
C51 O11 Cd1 124.3(3) . 4_756 ?
C10 C15 C14 122.0(4) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C7 C7 C8 119.12(18) 4_656 . ?
C7 C7 C1 124.02(17) 4_656 . ?
C8 C7 C1 116.8(3) . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C9 118.60(17) . 4_656 ?
C8 C9 C10 117.8(3) . . ?
C9 C9 C10 123.56(18) 4_656 . ?
C15 C10 C11 117.3(3) . . ?
C15 C10 C9 123.8(3) . . ?
C11 C10 C9 118.9(3) . . ?
C63 C64 C65 119.0(4) . . ?
C63 C64 C68 119.5(4) . . ?
C65 C64 C68 121.4(4) . . ?
C51 O12 Cd2 129.5(3) . 4_756 ?
O8 C68 O7 122.3(4) . . ?
O8 C68 C64 119.5(4) . . ?
O7 C68 C64 118.2(4) . . ?
O8 C68 Cd3 65.2(2) . 4_656 ?
O7 C68 Cd3 57.5(2) . 4_656 ?
C64 C68 Cd3 170.8(3) . 4_656 ?
C34 O16 Cd3 95.6(3) . 1_545 ?
C17 O1 Cd1 85.2(2) . . ?
C34 O15 Cd3 88.1(3) . 1_545 ?
O16 C34 O15 122.3(4) . . ?
O16 C34 C30 119.9(5) . . ?
O15 C34 C30 117.8(5) . . ?
O16 C34 Cd3 58.2(2) . 1_545 ?
O15 C34 Cd3 64.2(2) . 1_545 ?
C30 C34 Cd3 176.4(3) . 1_545 ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C39 C38 C37 117.9(4) . . ?
C39 C38 C41 122.7(4) . . ?
C37 C38 C41 119.5(4) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 119.0(3) . . ?
C6 C1 C7 121.2(3) . . ?
C49 C44 C45 117.9(4) . . ?
C49 C44 C43 122.4(4) . . ?
C45 C44 C43 119.6(4) . . ?
C66 C61 C62 118.7(3) . . ?
C66 C61 C60 122.3(4) . . ?
C62 C61 C60 119.0(4) . . ?
C59 C60 C60 118.7(2) . 3_566 ?
C59 C60 C61 120.7(3) . . ?
C60 C60 C61 120.5(2) 3_566 . ?
C42 C41 C41 119.1(2) . 3_557 ?
C42 C41 C38 118.8(4) . . ?
C41 C41 C38 122.1(2) 3_557 . ?
C42 C43 C43 119.1(2) . 3_557 ?
C42 C43 C44 122.1(4) . . ?
C43 C43 C44 118.8(2) 3_557 . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C31 C30 C29 118.2(4) . . ?
C31 C30 C34 122.5(5) . . ?
C29 C30 C34 119.3(4) . . ?
C53 C52 C57 118.9(3) . . ?
C53 C52 C67 121.5(4) . . ?
C57 C52 C67 119.6(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C17 120.4(4) . . ?
C5 C4 C17 119.7(4) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C44 C49 C48 120.1(4) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C61 C66 C65 121.7(4) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C39 C40 C35 119.5(4) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
C31 C32 C27 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
C27 C32 H32 120.6 . . ?
C52 C57 C56 119.3(4) . . ?
C52 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
O6 C67 O5 123.6(4) . . ?
O6 C67 C52 120.7(4) . . ?
O5 C67 C52 115.7(3) . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 C51 120.5(4) . . ?
C46 C47 C51 120.3(4) . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
O12 C51 O11 125.4(4) . . ?
O12 C51 C47 118.8(4) . . ?
O11 C51 C47 115.8(4) . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C28 C29 C30 121.1(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
O1 C17 O2 122.3(4) . . ?
O1 C17 C4 121.3(4) . . ?
O2 C17 C4 116.4(4) . . ?
O1 C17 Cd1 67.9(2) . . ?
O2 C17 Cd1 55.08(18) . . ?
C4 C17 Cd1 166.4(3) . . ?
C64 C63 C62 121.0(4) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C58 C59 C60 121.6(4) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C58 C58 119.7(2) . 3_566 ?
C59 C58 C55 119.4(3) . . ?
C58 C58 C55 120.9(2) 3_566 . ?
C56 C55 C54 118.2(4) . . ?
C56 C55 C58 121.0(4) . . ?
C54 C55 C58 120.7(4) . . ?
C55 C56 C57 121.8(4) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C68 O8 Cd3 88.5(3) . 4_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
C22 C21 C24 C24 130.2(5) . . . 4_756 ?
C20 C21 C24 C24 -54.1(7) . . . 4_756 ?
C22 C21 C24 C25 -48.4(5) . . . . ?
C20 C21 C24 C25 127.3(4) . . . . ?
C24 C24 C25 C26 -1.9(7) 4_756 . . . ?
C21 C24 C25 C26 176.8(4) . . . . ?
C24 C25 C26 C26 0.7(7) . . . 4_756 ?
C24 C25 C26 C27 -178.6(4) . . . . ?
C25 C26 C27 C28 -56.4(6) . . . . ?
C26 C26 C27 C28 124.3(5) 4_756 . . . ?
C25 C26 C27 C32 122.7(4) . . . . ?
C26 C26 C27 C32 -56.6(7) 4_756 . . . ?
O11 Cd1 O9 C50 58.8(3) 4_756 . . . ?
O2 Cd1 O9 C50 -53.8(3) . . . . ?
O3 Cd1 O9 C50 147.8(3) 1_545 . . . ?
O4 Cd1 O9 C50 -157.4(3) 1_545 . . . ?
O1 Cd1 O9 C50 -74.5(4) . . . . ?
C16 Cd1 O9 C50 176.8(3) 1_545 . . . ?
C17 Cd1 O9 C50 -63.5(3) . . . . ?
O5 Cd3 O14 C33 -12.8(3) . . . . ?
O7 Cd3 O14 C33 86.4(3) 4_656 . . . ?
O16 Cd3 O14 C33 -168.3(3) 1_565 . . . ?
O15 Cd3 O14 C33 -114.2(3) 1_565 . . . ?
O8 Cd3 O14 C33 114.7(3) 4_656 . . . ?
C34 Cd3 O14 C33 -142.0(3) 1_565 . . . ?
C68 Cd3 O14 C33 95.3(3) 4_656 . . . ?
Cd1 O4 C16 O3 2.5(4) 1_565 . . . ?
Cd1 O4 C16 C13 -178.2(3) 1_565 . . . ?
Cd1 O3 C16 O4 -2.6(4) 1_565 . . . ?
Cd1 O3 C16 C13 178.1(3) 1_565 . . . ?
C14 C13 C16 O4 3.1(6) . . . . ?
C12 C13 C16 O4 -175.9(4) . . . . ?
C14 C13 C16 O3 -177.5(4) . . . . ?
C12 C13 C16 O3 3.4(6) . . . . ?
C14 C13 C16 Cd1 -151(4) . . . 1_565 ?
C12 C13 C16 Cd1 30(4) . . . 1_565 ?
Cd3 O14 C33 O13 -11.6(5) . . . . ?
Cd3 O14 C33 C18 170.0(3) . . . . ?
C23 C18 C33 O14 -163.6(4) . . . . ?
C19 C18 C33 O14 15.3(6) . . . . ?
C23 C18 C33 O13 17.9(6) . . . . ?
C19 C18 C33 O13 -163.1(4) . . . . ?
C22 C21 C20 C19 3.8(6) . . . . ?
C24 C21 C20 C19 -172.0(3) . . . . ?
O14 C33 O13 Cd2 -129.1(4) . . . . ?
C18 C33 O13 Cd2 49.3(6) . . . . ?
O17 Cd2 O13 C33 -179.8(4) . . . . ?
O10 Cd2 O13 C33 -10.2(4) . . . . ?
O18 Cd2 O13 C33 73.4(4) . . . . ?
O12 Cd2 O13 C33 -96.2(4) 4_756 . . . ?
O2 Cd2 O13 C33 118.3(4) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C16 C13 C14 C15 179.4(4) . . . . ?
O17 Cd2 O10 C50 -72.2(9) . . . . ?
O18 Cd2 O10 C50 78.1(7) . . . . ?
O13 Cd2 O10 C50 157.7(6) . . . . ?
O12 Cd2 O10 C50 -99.3(7) 4_756 . . . ?
O2 Cd2 O10 C50 -6.5(7) . . . . ?
Cd2 O10 C50 O9 28.3(10) . . . . ?
Cd2 O10 C50 C35 -152.9(5) . . . . ?
Cd1 O9 C50 O10 11.1(6) . . . . ?
Cd1 O9 C50 C35 -167.7(3) . . . . ?
C14 C13 C12 C11 -0.2(7) . . . . ?
C16 C13 C12 C11 178.9(4) . . . . ?
C19 C18 C23 C22 3.1(6) . . . . ?
C33 C18 C23 C22 -177.9(4) . . . . ?
C18 C23 C22 C21 0.4(6) . . . . ?
C20 C21 C22 C23 -3.8(6) . . . . ?
C24 C21 C22 C23 172.1(4) . . . . ?
O10 C50 C35 C36 1.8(6) . . . . ?
O9 C50 C35 C36 -179.3(4) . . . . ?
O10 C50 C35 C40 -175.1(4) . . . . ?
O9 C50 C35 C40 3.8(6) . . . . ?
C21 C20 C19 C18 -0.4(6) . . . . ?
C23 C18 C19 C20 -3.0(6) . . . . ?
C33 C18 C19 C20 178.0(4) . . . . ?
O11 Cd1 O2 C17 101.8(3) 4_756 . . . ?
O9 Cd1 O2 C17 -163.4(3) . . . . ?
O3 Cd1 O2 C17 -17.1(4) 1_545 . . . ?
O4 Cd1 O2 C17 -66.6(3) 1_545 . . . ?
O1 Cd1 O2 C17 5.2(2) . . . . ?
C16 Cd1 O2 C17 -47.6(3) 1_545 . . . ?
O11 Cd1 O2 Cd2 -28.36(17) 4_756 . . . ?
O9 Cd1 O2 Cd2 66.45(15) . . . . ?
O3 Cd1 O2 Cd2 -147.27(15) 1_545 . . . ?
O4 Cd1 O2 Cd2 163.24(13) 1_545 . . . ?
O1 Cd1 O2 Cd2 -124.92(19) . . . . ?
C16 Cd1 O2 Cd2 -177.71(13) 1_545 . . . ?
C17 Cd1 O2 Cd2 -130.1(3) . . . . ?
O17 Cd2 O2 C17 18.6(3) . . . . ?
O10 Cd2 O2 C17 -149.2(3) . . . . ?
O18 Cd2 O2 C17 123.5(3) . . . . ?
O13 Cd2 O2 C17 79.0(5) . . . . ?
O12 Cd2 O2 C17 -67.8(3) 4_756 . . . ?
O17 Cd2 O2 Cd1 127.25(15) . . . . ?
O10 Cd2 O2 Cd1 -40.56(14) . . . . ?
O18 Cd2 O2 Cd1 -127.82(16) . . . . ?
O13 Cd2 O2 Cd1 -172.3(3) . . . . ?
O12 Cd2 O2 Cd1 40.85(14) 4_756 . . . ?
O14 Cd3 O5 C67 -149.8(3) . . . . ?
O7 Cd3 O5 C67 110.9(3) 4_656 . . . ?
O16 Cd3 O5 C67 -10.5(4) 1_565 . . . ?
O15 Cd3 O5 C67 -60.2(3) 1_565 . . . ?
O8 Cd3 O5 C67 59.1(3) 4_656 . . . ?
C34 Cd3 O5 C67 -39.4(3) 1_565 . . . ?
C68 Cd3 O5 C67 85.1(3) 4_656 . . . ?
C13 C14 C15 C10 2.7(6) . . . . ?
C7 C7 C8 C9 -2.2(7) 4_656 . . . ?
C1 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 C9 1.2(6) . . . 4_656 ?
C7 C8 C9 C10 179.1(4) . . . . ?
C14 C15 C10 C11 -1.9(6) . . . . ?
C14 C15 C10 C9 174.4(4) . . . . ?
C8 C9 C10 C15 -127.4(4) . . . . ?
C9 C9 C10 C15 50.4(7) 4_656 . . . ?
C8 C9 C10 C11 48.9(5) . . . . ?
C9 C9 C10 C11 -133.3(5) 4_656 . . . ?
Cd3 O7 C68 O8 -7.7(5) 4_656 . . . ?
Cd3 O7 C68 C64 170.5(3) 4_656 . . . ?
C63 C64 C68 O8 2.0(6) . . . . ?
C65 C64 C68 O8 -179.3(4) . . . . ?
C63 C64 C68 O7 -176.3(4) . . . . ?
C65 C64 C68 O7 2.4(6) . . . . ?
C63 C64 C68 Cd3 -116.7(18) . . . 4_656 ?
C65 C64 C68 Cd3 62(2) . . . 4_656 ?
O11 Cd1 O1 C17 -110.4(3) 4_756 . . . ?
O9 Cd1 O1 C17 19.8(4) . . . . ?
O2 Cd1 O1 C17 -5.4(2) . . . . ?
O3 Cd1 O1 C17 161.0(3) 1_545 . . . ?
O4 Cd1 O1 C17 105.4(3) 1_545 . . . ?
C16 Cd1 O1 C17 133.0(3) 1_545 . . . ?
Cd3 O16 C34 O15 -4.4(5) 1_545 . . . ?
Cd3 O16 C34 C30 176.5(3) 1_545 . . . ?
Cd3 O15 C34 O16 4.2(5) 1_545 . . . ?
Cd3 O15 C34 C30 -176.7(3) 1_545 . . . ?
C13 C12 C11 C10 0.9(7) . . . . ?
C15 C10 C11 C12 0.1(6) . . . . ?
C9 C10 C11 C12 -176.4(4) . . . . ?
C7 C7 C1 C2 -133.6(5) 4_656 . . . ?
C8 C7 C1 C2 45.8(5) . . . . ?
C7 C7 C1 C6 50.4(7) 4_656 . . . ?
C8 C7 C1 C6 -130.2(4) . . . . ?
C66 C61 C60 C59 -128.0(4) . . . . ?
C62 C61 C60 C59 54.0(6) . . . . ?
C66 C61 C60 C60 49.2(7) . . . 3_566 ?
C62 C61 C60 C60 -128.7(5) . . . 3_566 ?
C39 C38 C41 C42 127.8(4) . . . . ?
C37 C38 C41 C42 -50.9(6) . . . . ?
C39 C38 C41 C41 -53.7(7) . . . 3_557 ?
C37 C38 C41 C41 127.6(6) . . . 3_557 ?
C49 C44 C43 C42 -70.5(6) . . . . ?
C45 C44 C43 C42 111.1(5) . . . . ?
C49 C44 C43 C43 109.2(6) . . . 3_557 ?
C45 C44 C43 C43 -69.2(7) . . . 3_557 ?
C41 C41 C42 C43 -0.4(7) 3_557 . . . ?
C38 C41 C42 C43 178.2(4) . . . . ?
C43 C43 C42 C41 3.8(7) 3_557 . . . ?
C44 C43 C42 C41 -176.5(4) . . . . ?
O16 C34 C30 C31 171.5(4) . . . . ?
O15 C34 C30 C31 -7.6(6) . . . . ?
Cd3 C34 C30 C31 -132(6) 1_545 . . . ?
O16 C34 C30 C29 -11.3(6) . . . . ?
O15 C34 C30 C29 169.5(4) . . . . ?
Cd3 C34 C30 C29 46(7) 1_545 . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C6 C5 C4 C17 -179.6(4) . . . . ?
C57 C52 C53 C54 0.7(6) . . . . ?
C67 C52 C53 C54 -178.9(4) . . . . ?
C45 C44 C49 C48 1.2(6) . . . . ?
C43 C44 C49 C48 -177.1(4) . . . . ?
C37 C38 C39 C40 2.2(6) . . . . ?
C41 C38 C39 C40 -176.5(4) . . . . ?
C62 C61 C66 C65 0.2(6) . . . . ?
C60 C61 C66 C65 -177.8(4) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C7 C1 C6 C5 173.9(4) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C38 C39 C40 C35 -2.6(6) . . . . ?
C36 C35 C40 C39 1.6(6) . . . . ?
C50 C35 C40 C39 178.5(4) . . . . ?
C28 C27 C32 C31 3.4(6) . . . . ?
C26 C27 C32 C31 -175.6(4) . . . . ?
C53 C52 C57 C56 -1.5(6) . . . . ?
C67 C52 C57 C56 178.1(4) . . . . ?
C49 C44 C45 C46 1.0(6) . . . . ?
C43 C44 C45 C46 179.4(4) . . . . ?
C44 C49 C48 C47 -2.7(6) . . . . ?
C6 C1 C2 C3 3.0(6) . . . . ?
C7 C1 C2 C3 -173.1(4) . . . . ?
Cd3 O5 C67 O6 25.7(6) . . . . ?
Cd3 O5 C67 C52 -155.1(3) . . . . ?
C53 C52 C67 O6 -156.1(4) . . . . ?
C57 C52 C67 O6 24.3(6) . . . . ?
C53 C52 C67 O5 24.7(6) . . . . ?
C57 C52 C67 O5 -154.9(4) . . . . ?
C49 C48 C47 C46 1.8(6) . . . . ?
C49 C48 C47 C51 -176.7(4) . . . . ?
C61 C66 C65 C64 -0.4(6) . . . . ?
C63 C64 C65 C66 -0.8(6) . . . . ?
C68 C64 C65 C66 -179.5(4) . . . . ?
C66 C61 C62 C63 1.3(6) . . . . ?
C60 C61 C62 C63 179.3(4) . . . . ?
C44 C45 C46 C47 -1.9(6) . . . . ?
C48 C47 C46 C45 0.5(6) . . . . ?
C51 C47 C46 C45 179.0(4) . . . . ?
Cd2 O12 C51 O11 59.0(6) 4_756 . . . ?
Cd2 O12 C51 C47 -120.2(4) 4_756 . . . ?
Cd1 O11 C51 O12 -16.7(6) 4_756 . . . ?
Cd1 O11 C51 C47 162.5(3) 4_756 . . . ?
C48 C47 C51 O12 153.5(4) . . . . ?
C46 C47 C51 O12 -25.0(6) . . . . ?
C48 C47 C51 O11 -25.8(6) . . . . ?
C46 C47 C51 O11 155.7(4) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C34 C30 C31 C32 176.6(4) . . . . ?
C27 C32 C31 C30 -1.9(6) . . . . ?
C31 C30 C29 C28 1.7(7) . . . . ?
C34 C30 C29 C28 -175.5(5) . . . . ?
C40 C35 C36 C37 -0.3(7) . . . . ?
C50 C35 C36 C37 -177.3(4) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C39 C38 C37 C36 -0.8(7) . . . . ?
C41 C38 C37 C36 177.9(4) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C17 C4 C3 C2 -179.5(4) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
Cd1 O1 C17 O2 9.1(4) . . . . ?
Cd1 O1 C17 C4 -168.8(4) . . . . ?
Cd1 O2 C17 O1 -10.3(5) . . . . ?
Cd2 O2 C17 O1 100.9(4) . . . . ?
Cd1 O2 C17 C4 167.6(3) . . . . ?
Cd2 O2 C17 C4 -81.1(5) . . . . ?
Cd2 O2 C17 Cd1 111.3(3) . . . . ?
C3 C4 C17 O1 176.0(4) . . . . ?
C5 C4 C17 O1 -3.0(7) . . . . ?
C3 C4 C17 O2 -2.0(6) . . . . ?
C5 C4 C17 O2 179.0(4) . . . . ?
C3 C4 C17 Cd1 46.3(13) . . . . ?
C5 C4 C17 Cd1 -132.7(11) . . . . ?
O11 Cd1 C17 O1 79.9(3) 4_756 . . . ?
O9 Cd1 C17 O1 -168.9(2) . . . . ?
O2 Cd1 C17 O1 170.6(4) . . . . ?
O3 Cd1 C17 O1 -21.0(3) 1_545 . . . ?
O4 Cd1 C17 O1 -73.1(3) 1_545 . . . ?
C16 Cd1 C17 O1 -48.5(3) 1_545 . . . ?
O11 Cd1 C17 O2 -90.6(3) 4_756 . . . ?
O9 Cd1 C17 O2 20.5(3) . . . . ?
O3 Cd1 C17 O2 168.4(2) 1_545 . . . ?
O4 Cd1 C17 O2 116.3(3) 1_545 . . . ?
O1 Cd1 C17 O2 -170.6(4) . . . . ?
C16 Cd1 C17 O2 140.9(3) 1_545 . . . ?
O11 Cd1 C17 C4 -145.3(12) 4_756 . . . ?
O9 Cd1 C17 C4 -34.1(12) . . . . ?
O2 Cd1 C17 C4 -54.7(11) . . . . ?
O3 Cd1 C17 C4 113.8(12) 1_545 . . . ?
O4 Cd1 C17 C4 61.6(12) 1_545 . . . ?
O1 Cd1 C17 C4 134.7(13) . . . . ?
C16 Cd1 C17 C4 86.3(12) 1_545 . . . ?
C65 C64 C63 C62 2.3(7) . . . . ?
C68 C64 C63 C62 -178.9(4) . . . . ?
C61 C62 C63 C64 -2.5(7) . . . . ?
C32 C27 C28 C29 -2.4(7) . . . . ?
C26 C27 C28 C29 176.7(4) . . . . ?
C30 C29 C28 C27 -0.2(8) . . . . ?
C60 C60 C59 C58 -1.1(7) 3_566 . . . ?
C61 C60 C59 C58 176.2(4) . . . . ?
C60 C59 C58 C58 -2.2(7) . . . 3_566 ?
C60 C59 C58 C55 176.4(4) . . . . ?
C59 C58 C55 C56 -120.6(5) . . . . ?
C58 C58 C55 C56 57.9(7) 3_566 . . . ?
C59 C58 C55 C54 63.1(5) . . . . ?
C58 C58 C55 C54 -118.4(5) 3_566 . . . ?
C54 C55 C56 C57 0.3(6) . . . . ?
C58 C55 C56 C57 -176.1(4) . . . . ?
C52 C57 C56 C55 1.0(6) . . . . ?
C56 C55 C54 C53 -1.2(6) . . . . ?
C58 C55 C54 C53 175.2(4) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
O7 C68 O8 Cd3 7.2(4) . . . 4_656 ?
C64 C68 O8 Cd3 -171.1(3) . . . 4_656 ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        32.62
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         3.822
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 986372'
#######################################################################
#
#                 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_e:\reddy\znbttb~1\y

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H60 O28 Zn6'
_chemical_formula_weight         2173.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   15.8225(5)
_cell_length_b                   16.8196(5)
_cell_length_c                   28.4760(11)
_cell_angle_alpha                96.700(2)
_cell_angle_beta                 100.221(3)
_cell_angle_gamma                109.597(2)
_cell_volume                     6898.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61381
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         68.24
_reflns_number_total             20992
_reflns_number_gt                13636
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)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         20992
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1009
_refine_ls_wR_factor_ref         0.3230
_refine_ls_wR_factor_gt          0.3001
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28817(7) -0.59183(5) 0.11744(3) 0.0777(3) Uani 1 1 d . . .
O1 O 0.2847(4) -0.5101(3) 0.08321(18) 0.0852(13) Uani 1 1 d . . .
C1 C 0.3180(5) -0.2175(4) -0.0211(2) 0.0701(15) Uani 1 1 d . . .
O32 O -0.3707(11) -1.2290(13) -0.4821(7) 0.167(7) Uani 0.50 1 d P . .
Zn2 Zn 0.35296(9) -0.40507(7) 0.21057(4) 0.0985(4) Uani 1 1 d . . .
O2 O 0.3606(4) -0.3830(4) 0.1481(2) 0.1107(18) Uani 1 1 d . . .
C2 C 0.3054(5) -0.2504(4) -0.0708(2) 0.0772(17) Uani 1 1 d . . .
Zn3 Zn 0.27459(14) -0.76494(9) -0.22552(4) 0.1463(7) Uani 1 1 d . . .
O3 O 0.4172(9) 0.1488(7) -0.2050(4) 0.192(5) Uani 1 1 d . . .
C3 C 0.3120(6) -0.1891(4) -0.0963(2) 0.0836(19) Uani 1 1 d . . .
H3 H 0.3071 -0.2025 -0.1303 0.100 Uiso 1 1 calc R . .
Zn4 Zn 0.07312(8) -0.74062(6) -0.28924(3) 0.0842(3) Uani 1 1 d . . .
O4 O 0.2891(8) 0.1568(7) -0.1901(3) 0.174(4) Uani 1 1 d . . .
C4 C 0.3262(5) -0.1029(4) -0.0748(2) 0.0795(17) Uani 1 1 d . . .
Zn5 Zn -0.17202(6) -0.97452(5) -0.31032(3) 0.0711(3) Uani 1 1 d . . .
O5 O 0.1488(6) -0.6533(4) -0.2234(2) 0.1132(19) Uani 1 1 d . . .
C5 C 0.3345(4) -0.0704(4) -0.0248(2) 0.0651(14) Uani 1 1 d . . .
Zn6 Zn -0.25754(7) -1.17382(5) -0.40692(4) 0.0863(3) Uani 1 1 d . . .
O6 O 0.2866(6) -0.6461(4) -0.1888(2) 0.122(2) Uani 1 1 d . . .
C6 C 0.3310(5) -0.1266(4) 0.0006(2) 0.0692(15) Uani 1 1 d . . .
H6 H 0.3365 -0.1118 0.0345 0.083 Uiso 1 1 calc R . .
O7 O 0.2917(4) 0.2960(4) 0.0857(2) 0.1009(17) Uani 1 1 d . . .
C7 C 0.3153(5) -0.2745(4) 0.0096(2) 0.0722(16) Uani 1 1 d . . .
O8 O 0.4138(3) 0.3577(3) 0.0611(2) 0.0893(13) Uani 1 1 d . . .
C8 C 0.2487(5) -0.3599(4) -0.0034(2) 0.0747(16) Uani 1 1 d . . .
H8 H 0.2043 -0.3794 -0.0335 0.090 Uiso 1 1 calc R . .
O9 O -0.1795(4) -0.9468(3) -0.36795(18) 0.1005(16) Uani 1 1 d . . .
C9 C 0.2519(5) -0.4089(4) 0.0275(3) 0.0765(17) Uani 1 1 d . . .
H9 H 0.2110 -0.4671 0.0212 0.092 Uiso 1 1 calc R . .
O10 O -0.2222(4) -1.0741(3) -0.43095(17) 0.0868(14) Uani 1 1 d . . .
C10 C 0.3197(5) -0.3717(4) 0.0715(2) 0.0750(17) Uani 1 1 d . . .
O11 O -0.0047(9) -0.3428(5) -0.6790(2) 0.189(5) Uani 1 1 d . . .
C11 C 0.3847(6) -0.2848(5) 0.0852(3) 0.089(2) Uani 1 1 d . . .
H11 H 0.4266 -0.2653 0.1161 0.107 Uiso 1 1 calc R . .
O12 O -0.1469(8) -0.3428(5) -0.6766(3) 0.149(3) Uani 1 1 d . . .
C12 C 0.3851(5) -0.2355(5) 0.0558(2) 0.0814(18) Uani 1 1 d . . .
H12 H 0.4270 -0.1776 0.0625 0.098 Uiso 1 1 calc R . .
O13 O -0.0474(6) -1.1404(4) -0.6583(3) 0.125(2) Uani 1 1 d . . .
C13 C 0.3284(6) -0.0448(5) -0.1037(2) 0.090(2) Uani 1 1 d . . .
O14 O -0.1620(6) -1.1716(5) -0.7182(3) 0.153(3) Uani 1 1 d . . .
C14 C 0.2679(8) -0.0029(5) -0.1069(3) 0.108(3) Uani 1 1 d . . .
H14 H 0.2201 -0.0159 -0.0898 0.130 Uiso 1 1 calc R . .
O15 O -0.2927(5) -0.3145(4) -0.4306(3) 0.123(2) Uani 1 1 d . . .
C15 C 0.2769(9) 0.0556(7) -0.1340(3) 0.129(3) Uani 1 1 d U . .
H15 H 0.2379 0.0880 -0.1370 0.154 Uiso 1 1 calc R . .
O16 O -0.1759(6) -0.2351(5) -0.4450(3) 0.145(3) Uani 1 1 d . . .
C16 C 0.3468(8) 0.0666(6) -0.1579(3) 0.113(3) Uani 1 1 d U . .
O17 O -0.0694(4) -1.0103(4) -0.2917(2) 0.0987(16) Uani 1 1 d . . .
C17 C 0.4102(8) 0.0276(6) -0.1543(3) 0.109(3) Uani 1 1 d . . .
H17 H 0.4594 0.0417 -0.1704 0.131 Uiso 1 1 calc R . .
O18 O -0.1653(4) -1.1465(4) -0.3451(3) 0.1113(18) Uani 1 1 d . . .
C18 C 0.3986(7) -0.0280(5) -0.1281(3) 0.104(3) Uani 1 1 d . . .
H18 H 0.4387 -0.0593 -0.1249 0.125 Uiso 1 1 calc R . .
O19 O 0.6327(6) -1.4538(6) -0.1835(3) 0.141(3) Uani 1 1 d . . .
C19 C 0.2863(5) -0.3447(4) -0.0996(2) 0.0773(17) Uani 1 1 d . . .
O20 O 0.5220(7) -1.5862(6) -0.2289(3) 0.153(3) Uani 1 1 d . . .
C20 C 0.1960(5) -0.4035(4) -0.1295(2) 0.0715(16) Uani 1 1 d . . .
H20 H 0.1448 -0.3858 -0.1305 0.086 Uiso 1 1 calc R . .
O21 O -0.1778(4) -1.3780(3) -0.1398(2) 0.1051(18) Uani 1 1 d . . .
C21 C 0.1802(5) -0.4896(4) -0.1584(2) 0.0765(17) Uani 1 1 d . . .
H21 H 0.1203 -0.5224 -0.1780 0.092 Uiso 1 1 calc R . .
O22 O -0.2154(5) -1.5205(4) -0.1870(3) 0.122(2) Uani 1 1 d . . .
C22 C 0.2465(6) -0.5224(4) -0.1579(2) 0.0774(18) Uani 1 1 d . . .
O23 O 0.7032(4) -1.0529(4) -0.3126(2) 0.0994(16) Uani 1 1 d U . .
C23 C 0.3368(7) -0.4652(6) -0.1305(4) 0.116(3) Uani 1 1 d . . .
H23 H 0.3872 -0.4838 -0.1304 0.139 Uiso 1 1 calc R . .
O24 O 0.6399(3) -1.1747(4) -0.3773(2) 0.1002(16) Uani 1 1 d . . .
C24 C 0.3552(7) -0.3784(6) -0.1022(4) 0.113(3) Uani 1 1 d . . .
H24 H 0.4166 -0.3444 -0.0851 0.136 Uiso 1 1 calc R . .
O25 O -0.1644(5) -0.8712(4) -0.2583(2) 0.0546(17) Uani 0.50 1 d P . .
C25 C 0.3441(5) 0.0241(4) 0.0009(2) 0.0683(15) Uani 1 1 d . . .
O26 O -0.0362(6) -0.8083(5) -0.2683(3) 0.074(2) Uani 0.50 1 d P . .
C26 C 0.4146(5) 0.0995(4) -0.0009(2) 0.0673(14) Uani 1 1 d . . .
H26 H 0.4626 0.0959 -0.0158 0.081 Uiso 1 1 calc R . .
O27 O -0.0154(10) -0.4733(15) -0.0467(7) 0.170(7) Uani 0.50 1 d PU . .
C27 C 0.4164(5) 0.1842(4) 0.0195(2) 0.0701(15) Uani 1 1 d . . .
H27 H 0.4653 0.2328 0.0159 0.084 Uiso 1 1 calc R . .
O28 O -0.0102(9) -0.5827(12) -0.0144(7) 0.148(6) Uani 0.50 1 d PU . .
C28 C 0.3530(4) 0.1999(4) 0.0438(2) 0.0693(15) Uani 1 1 d . . .
O29 O 0.3721(9) -0.2767(9) 0.2457(4) 0.116(4) Uani 0.50 1 d P . .
C29 C 0.2846(6) 0.1235(5) 0.0454(3) 0.092(2) Uani 1 1 d . . .
H29 H 0.2371 0.1265 0.0610 0.111 Uiso 1 1 calc R . .
O30 O 0.3367(13) -0.4302(14) 0.2764(5) 0.163(6) Uani 0.50 1 d P . .
C30 C 0.2815(6) 0.0393(4) 0.0247(3) 0.090(2) Uani 1 1 d . . .
H30 H 0.2319 -0.0092 0.0278 0.109 Uiso 1 1 calc R . .
O31 O 0.3676(7) -0.7442(7) -0.2618(6) 0.124(5) Uani 0.50 1 d P . .
C31 C 0.3241(5) -0.4253(5) 0.1045(3) 0.0790(18) Uani 1 1 d . . .
C32 C 0.3509(16) 0.1289(9) -0.1866(4) 0.169(7) Uani 1 1 d . . .
C33 C 0.2291(7) -0.6131(5) -0.1917(3) 0.093(2) Uani 1 1 d . . .
C34 C 0.3550(5) 0.2901(5) 0.0636(3) 0.0775(17) Uani 1 1 d . . .
C35 C -0.1540(5) -0.7677(4) -0.5309(2) 0.0770(18) Uani 1 1 d . . .
C36 C -0.1388(5) -0.7869(4) -0.5763(2) 0.0665(14) Uani 1 1 d . . .
C37 C -0.1262(5) -0.7222(4) -0.5971(2) 0.0748(16) Uani 1 1 d . . .
H37 H -0.1103 -0.7268 -0.6277 0.090 Uiso 1 1 calc R . .
C38 C -0.1343(5) -0.6406(4) -0.5775(2) 0.0699(15) Uani 1 1 d . . .
C39 C -0.1550(5) -0.6226(4) -0.5322(2) 0.0695(15) Uani 1 1 d . . .
C40 C -0.1659(5) -0.6887(4) -0.5113(2) 0.0724(16) Uani 1 1 d . . .
H40 H -0.1829 -0.6857 -0.4809 0.087 Uiso 1 1 calc R . .
C41 C -0.1639(5) -0.8311(4) -0.5031(2) 0.0761(17) Uani 1 1 d . . .
C42 C -0.2169(6) -0.9222(5) -0.5227(2) 0.0847(19) Uani 1 1 d . . .
H42 H -0.2446 -0.9416 -0.5565 0.102 Uiso 1 1 calc R . .
C43 C -0.2253(5) -0.9753(4) -0.4939(3) 0.0815(18) Uani 1 1 d . . .
H43 H -0.2568 -1.0355 -0.5043 0.098 Uiso 1 1 calc R . .
C44 C -0.1828(5) -0.9354(4) -0.4443(2) 0.0715(16) Uani 1 1 d . . .
C45 C -0.1261(5) -0.8428(5) -0.4233(3) 0.0809(18) Uani 1 1 d . . .
H45 H -0.0982 -0.8236 -0.3896 0.097 Uiso 1 1 calc R . .
C46 C -0.1173(6) -0.7923(5) -0.4523(3) 0.0875(19) Uani 1 1 d . . .
H46 H -0.0826 -0.7325 -0.4421 0.105 Uiso 1 1 calc R . .
C47 C -0.1170(5) -0.5729(4) -0.6011(2) 0.0729(16) Uani 1 1 d . . .
C48 C -0.0351(6) -0.5399(4) -0.6123(2) 0.0844(19) Uani 1 1 d . . .
H48 H 0.0110 -0.5638 -0.6046 0.101 Uiso 1 1 calc R . .
C49 C -0.0199(7) -0.4730(5) -0.6345(3) 0.107(3) Uani 1 1 d U . .
H49 H 0.0373 -0.4473 -0.6429 0.128 Uiso 1 1 calc R . .
C50 C -0.0914(8) -0.4417(5) -0.6449(3) 0.099(3) Uani 1 1 d U . .
C51 C -0.1730(7) -0.4747(6) -0.6336(3) 0.109(3) Uani 1 1 d . . .
H51 H -0.2197 -0.4518 -0.6422 0.130 Uiso 1 1 calc R . .
C52 C -0.1872(6) -0.5375(5) -0.6112(3) 0.099(2) Uani 1 1 d . . .
H52 H -0.2435 -0.5604 -0.6014 0.118 Uiso 1 1 calc R . .
C53 C -0.1300(5) -0.8731(4) -0.6022(2) 0.0719(16) Uani 1 1 d . . .
C54 C -0.0524(5) -0.8909(4) -0.5868(3) 0.0765(17) Uani 1 1 d . . .
H54 H -0.0034 -0.8533 -0.5610 0.092 Uiso 1 1 calc R . .
C55 C -0.0480(5) -0.9705(4) -0.6118(3) 0.0763(18) Uani 1 1 d . . .
H55 H 0.0070 -0.9811 -0.6012 0.092 Uiso 1 1 calc R . .
C56 C -0.1182(5) -1.0349(4) -0.6510(3) 0.083(2) Uani 1 1 d DU . .
C57 C -0.1953(6) -1.0190(5) -0.6679(3) 0.092(2) Uani 1 1 d U . .
H57 H -0.2424 -1.0564 -0.6946 0.110 Uiso 1 1 calc R . .
C58 C -0.2025(6) -0.9383(5) -0.6420(3) 0.095(2) Uani 1 1 d . . .
H58 H -0.2581 -0.9286 -0.6521 0.114 Uiso 1 1 calc R . .
C59 C -0.1725(5) -0.5432(4) -0.5090(2) 0.0762(17) Uani 1 1 d . . .
C60 C -0.1058(5) -0.4562(4) -0.4985(2) 0.0730(16) Uani 1 1 d . . .
H60 H -0.0474 -0.4467 -0.5059 0.088 Uiso 1 1 calc R . .
C61 C -0.1249(5) -0.3808(4) -0.4766(3) 0.0794(17) Uani 1 1 d . . .
H61 H -0.0785 -0.3252 -0.4709 0.095 Uiso 1 1 calc R . .
C62 C -0.2027(6) -0.3889(4) -0.4652(3) 0.090(2) Uani 1 1 d . . .
C63 C -0.2722(6) -0.4783(6) -0.4740(4) 0.108(3) Uani 1 1 d . . .
H63 H -0.3290 -0.4873 -0.4648 0.129 Uiso 1 1 calc R . .
C64 C -0.2546(6) -0.5528(5) -0.4966(3) 0.100(3) Uani 1 1 d . . .
H64 H -0.3011 -0.6084 -0.5027 0.119 Uiso 1 1 calc R . .
C65 C -0.1961(5) -0.9927(5) -0.4123(3) 0.0777(18) Uani 1 1 d . . .
C66 C -0.0795(10) -0.3676(7) -0.6686(3) 0.125(4) Uani 1 1 d . . .
C67 C -0.1115(7) -1.1233(6) -0.6774(4) 0.107(3) Uani 1 1 d D . .
C68 C -0.2260(7) -0.3104(7) -0.4446(3) 0.105(3) Uani 1 1 d . . .
C69 C 0.3223(4) -1.2504(4) -0.2664(2) 0.0705(15) Uani 1 1 d . . .
C70 C 0.3043(5) -1.3208(4) -0.2477(2) 0.0730(16) Uani 1 1 d . . .
C71 C 0.2225(5) -1.3496(4) -0.2353(2) 0.0737(16) Uani 1 1 d . . .
H71 H 0.2084 -1.4006 -0.2221 0.088 Uiso 1 1 calc R . .
C72 C 0.1566(4) -1.3111(4) -0.2401(2) 0.0668(14) Uani 1 1 d . . .
C73 C 0.1741(4) -1.2417(4) -0.2591(2) 0.0639(14) Uani 1 1 d . . .
C74 C 0.2576(4) -1.2117(4) -0.2708(2) 0.0722(16) Uani 1 1 d . . .
H74 H 0.2725 -1.1598 -0.2831 0.087 Uiso 1 1 calc R . .
C75 C 0.1045(4) -1.2029(4) -0.2704(2) 0.0625(14) Uani 1 1 d . . .
C76 C 0.0146(4) -1.2592(4) -0.3004(2) 0.0692(15) Uani 1 1 d . . .
H76 H 0.0006 -1.3190 -0.3100 0.083 Uiso 1 1 calc R . .
C77 C -0.0476(5) -1.2234(4) -0.3141(3) 0.0729(16) Uani 1 1 d . . .
H77 H -0.1068 -1.2563 -0.3344 0.087 Uiso 1 1 calc R . .
C78 C -0.0187(4) -1.1276(4) -0.2955(3) 0.0776(18) Uani 1 1 d . . .
C79 C 0.0677(4) -1.0735(4) -0.2665(3) 0.0742(16) Uani 1 1 d . . .
H79 H 0.0818 -1.0138 -0.2561 0.089 Uiso 1 1 calc R . .
C80 C 0.1301(4) -1.1112(4) -0.2543(3) 0.0737(16) Uani 1 1 d . . .
H80 H 0.1902 -1.0776 -0.2353 0.088 Uiso 1 1 calc R . .
C81 C 0.3703(5) -1.3643(5) -0.2388(2) 0.0748(16) Uani 1 1 d U . .
C82 C 0.3348(7) -1.4637(6) -0.2559(3) 0.104(2) Uani 1 1 d . . .
H82 H 0.2726 -1.4949 -0.2729 0.124 Uiso 1 1 calc R . .
C83 C 0.3942(7) -1.5043(7) -0.2460(3) 0.111(3) Uani 1 1 d U . .
H83 H 0.3758 -1.5647 -0.2560 0.133 Uiso 1 1 calc R . .
C84 C 0.4873(6) -1.4519(5) -0.2194(3) 0.0823(18) Uani 1 1 d U . .
C85 C 0.5141(9) -1.3684(8) -0.1973(4) 0.130(4) Uani 1 1 d . . .
H85 H 0.5723 -1.3423 -0.1749 0.156 Uiso 1 1 calc R . .
C86 C 0.4568(8) -1.3180(7) -0.2068(4) 0.113(3) Uani 1 1 d U . .
H86 H 0.4759 -1.2589 -0.1927 0.135 Uiso 1 1 calc R . .
C87 C 0.0747(4) -1.3421(4) -0.2218(2) 0.0696(15) Uani 1 1 d . . .
C88 C 0.0193(4) -1.4353(4) -0.2365(2) 0.0712(15) Uani 1 1 d . . .
H88 H 0.0372 -1.4718 -0.2574 0.085 Uiso 1 1 calc R . .
C89 C -0.0576(5) -1.4672(4) -0.2194(2) 0.0807(18) Uani 1 1 d . . .
H89 H -0.0959 -1.5264 -0.2277 0.097 Uiso 1 1 calc R . .
C90 C -0.0780(5) -1.4048(5) -0.1874(3) 0.0837(19) Uani 1 1 d . . .
C91 C -0.0209(5) -1.3119(4) -0.1712(3) 0.086(2) Uani 1 1 d . . .
H91 H -0.0357 -1.2754 -0.1486 0.103 Uiso 1 1 calc R . .
C92 C 0.0523(5) -1.2826(4) -0.1902(2) 0.0784(17) Uani 1 1 d . . .
H92 H 0.0893 -1.2231 -0.1830 0.094 Uiso 1 1 calc R . .
C93 C 0.4063(4) -1.2189(4) -0.2838(2) 0.0704(15) Uani 1 1 d . . .
C94 C 0.4279(6) -1.2813(6) -0.3146(3) 0.107(3) Uani 1 1 d . . .
H94 H 0.3918 -1.3409 -0.3212 0.128 Uiso 1 1 calc R . .
C95 C 0.5014(6) -1.2495(7) -0.3331(3) 0.112(3) Uani 1 1 d U . .
H95 H 0.5165 -1.2862 -0.3554 0.134 Uiso 1 1 calc R . .
C96 C 0.5595(4) -1.1572(4) -0.3186(3) 0.0727(16) Uani 1 1 d U . .
C97 C 0.5501(9) -1.1085(10) -0.2787(4) 0.194(8) Uani 1 1 d U . .
H97 H 0.5967 -1.0549 -0.2628 0.233 Uiso 1 1 calc R . .
C98 C 0.4705(8) -1.1413(9) -0.2633(4) 0.166(6) Uani 1 1 d . . .
H98 H 0.4604 -1.1079 -0.2371 0.199 Uiso 1 1 calc R . .
C99 C -0.0894(5) -1.0911(6) -0.3120(3) 0.092(3) Uani 1 1 d . . .
C100 C 0.5491(7) -1.5013(6) -0.2101(4) 0.109(3) Uani 1 1 d . . .
C101 C -0.1665(6) -1.4393(5) -0.1710(3) 0.099(3) Uani 1 1 d . . .
C102 C 0.6392(4) -1.1279(4) -0.3387(3) 0.0769(17) Uani 1 1 d U . .
C103 C -0.0736(8) -0.7407(8) -0.1974(5) 0.077(3) Uani 0.50 1 d PD . .
C104 C 0.0117(10) -0.7062(11) -0.1615(4) 0.100(5) Uani 0.50 1 d PD . .
H104 H 0.0611 -0.7226 -0.1679 0.120 Uiso 0.50 1 calc PR . .
C105 C 0.0290(13) -0.6460(13) -0.1145(6) 0.115(6) Uani 0.50 1 d PD . .
H105 H 0.0881 -0.6254 -0.0928 0.138 Uiso 0.50 1 calc PR . .
C106 C -0.0413(11) -0.6195(13) -0.1020(7) 0.116(6) Uani 0.50 1 d PDU . .
C107 C -0.1148(12) -0.6385(11) -0.1426(6) 0.110(5) Uani 0.50 1 d PD . .
H107 H -0.1558 -0.6088 -0.1399 0.132 Uiso 0.50 1 calc PR . .
C108 C -0.1363(13) -0.6993(11) -0.1890(6) 0.114(6) Uani 0.50 1 d PD . .
H108 H -0.1911 -0.7105 -0.2129 0.137 Uiso 0.50 1 calc PR . .
C109 C -0.0905(11) -0.8107(9) -0.2437(4) 0.072(4) Uani 0.50 1 d PD . .
C110 C -0.0248(13) -0.5552(15) -0.0545(8) 0.115(6) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.785(4) . ?
Zn1 O21 1.894(5) 2_535 ?
Zn1 O19 1.969(9) 2_635 ?
Zn1 O7 2.017(5) 1_545 ?
O1 C31 1.363(9) . ?
C1 C7 1.366(8) . ?
C1 C2 1.410(9) . ?
C1 C6 1.512(9) . ?
O32 Zn6 2.390(16) . ?
Zn2 O2 1.875(5) . ?
Zn2 O30 2.009(16) . ?
Zn2 O20 2.014(9) 2_635 ?
Zn2 O22 2.052(7) 2_535 ?
Zn2 O29 2.169(10) . ?
Zn2 C100 2.554(10) 2_635 ?
O2 C31 1.282(9) . ?
C2 C3 1.316(8) . ?
C2 C19 1.603(9) . ?
Zn3 O4 1.798(7) 1_545 ?
Zn3 O31 1.908(11) . ?
Zn3 O14 2.047(9) 2_534 ?
Zn3 O6 2.077(6) . ?
O3 C32 1.22(2) . ?
C3 C4 1.432(10) . ?
C3 H3 0.9500 . ?
Zn4 O26 1.962(7) . ?
Zn4 O12 1.974(8) 2_544 ?
Zn4 O5 2.118(7) . ?
Zn4 O11 2.219(12) 2_544 ?
Zn4 O13 2.223(6) 2_534 ?
Zn4 C66 2.280(11) 2_544 ?
Zn4 O14 2.359(9) 2_534 ?
O4 C32 1.213(19) . ?
O4 Zn3 1.798(7) 1_565 ?
C4 C13 1.345(8) . ?
C4 C5 1.430(9) . ?
Zn5 O9 1.753(5) . ?
Zn5 O17 1.924(5) . ?
Zn5 O23 1.957(5) 1_455 ?
Zn5 O25 2.103(6) . ?
O5 C33 1.328(11) . ?
C5 C6 1.249(7) . ?
C5 C25 1.616(8) . ?
Zn6 O10 1.836(4) . ?
Zn6 O24 1.954(4) 1_455 ?
Zn6 O18 1.972(7) . ?
Zn6 O15 2.231(6) 1_545 ?
Zn6 O16 2.246(7) 1_545 ?
O6 C33 1.210(11) . ?
C6 H6 0.9500 . ?
O7 C34 1.299(7) . ?
O7 Zn1 2.017(5) 1_565 ?
C7 C8 1.425(10) . ?
C7 C12 1.475(10) . ?
O8 C34 1.223(8) . ?
C8 C9 1.280(9) . ?
C8 H8 0.9500 . ?
O9 C65 1.334(9) . ?
C9 C10 1.415(10) . ?
C9 H9 0.9500 . ?
O10 C65 1.303(8) . ?
C10 C31 1.385(9) . ?
C10 C11 1.436(10) . ?
O11 C66 1.218(16) . ?
O11 Zn4 2.219(12) 2_544 ?
C11 C12 1.245(9) . ?
C11 H11 0.9500 . ?
O12 C66 1.266(16) . ?
O12 Zn4 1.974(8) 2_544 ?
C12 H12 0.9500 . ?
O13 C67 1.202(12) . ?
O13 Zn4 2.223(6) 2_534 ?
C13 C14 1.365(12) . ?
C13 C18 1.380(12) . ?
O14 C67 1.290(12) . ?
O14 Zn3 2.047(9) 2_534 ?
O14 Zn4 2.359(9) 2_534 ?
C14 C15 1.306(12) . ?
C14 H14 0.9500 . ?
O15 C68 1.178(10) . ?
O15 Zn6 2.231(6) 1_565 ?
C15 C16 1.370(15) . ?
C15 H15 0.9500 . ?
O16 C68 1.250(12) . ?
O16 Zn6 2.246(7) 1_565 ?
C16 C17 1.368(14) . ?
C16 C32 1.394(13) . ?
O17 C99 1.321(10) . ?
C17 C18 1.248(10) . ?
C17 H17 0.9500 . ?
O18 C99 1.357(11) . ?
C18 H18 0.9500 . ?
O19 C100 1.325(12) . ?
O19 Zn1 1.969(9) 2_635 ?
C19 C24 1.395(11) . ?
C19 C20 1.473(10) . ?
O20 C100 1.356(12) . ?
O20 Zn2 2.014(9) 2_635 ?
C20 C21 1.497(9) . ?
C20 H20 0.9500 . ?
O21 C101 1.360(9) . ?
O21 Zn1 1.894(5) 2_535 ?
C21 C22 1.337(10) . ?
C21 H21 0.9500 . ?
O22 C101 1.300(10) . ?
O22 Zn2 2.052(7) 2_535 ?
C22 C23 1.444(12) . ?
C22 C33 1.615(10) . ?
O23 C102 1.350(9) . ?
O23 Zn5 1.957(5) 1_655 ?
C23 C24 1.491(12) . ?
C23 H23 0.9500 . ?
O24 C102 1.279(9) . ?
O24 Zn6 1.954(4) 1_655 ?
C24 H24 0.9500 . ?
O25 C109 1.227(16) . ?
C25 C30 1.368(9) . ?
C25 C26 1.394(9) . ?
O26 C109 1.195(14) . ?
C26 C27 1.462(8) . ?
C26 H26 0.9500 . ?
O27 C110 1.32(3) . ?
O27 O28 1.79(2) 2_545 ?
C27 C28 1.391(8) . ?
C27 H27 0.9500 . ?
O28 C110 1.29(3) . ?
O28 O27 1.79(2) 2_545 ?
C28 C29 1.385(9) . ?
C28 C34 1.545(9) . ?
C29 C30 1.451(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C35 C36 1.377(7) . ?
C35 C41 1.386(8) . ?
C35 C40 1.465(8) . ?
C36 C37 1.275(8) . ?
C36 C53 1.609(8) . ?
C37 C38 1.476(8) . ?
C37 H37 0.9500 . ?
C38 C47 1.364(8) . ?
C38 C39 1.409(8) . ?
C39 C40 1.298(8) . ?
C39 C59 1.550(8) . ?
C40 H40 0.9500 . ?
C41 C46 1.463(11) . ?
C41 C42 1.462(10) . ?
C42 C43 1.272(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.426(10) . ?
C43 H43 0.9500 . ?
C44 C65 1.393(9) . ?
C44 C45 1.498(10) . ?
C45 C46 1.243(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.340(10) . ?
C47 C52 1.428(11) . ?
C48 C49 1.327(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.338(13) . ?
C50 C66 1.457(13) . ?
C51 C52 1.272(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.369(9) . ?
C53 C58 1.485(11) . ?
C54 C55 1.470(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.458(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.354(11) . ?
C56 C67 1.631(10) . ?
C57 C58 1.516(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.370(9) . ?
C59 C60 1.447(10) . ?
C60 C61 1.492(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.297(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.496(12) . ?
C62 C68 1.564(10) . ?
C63 C64 1.472(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C66 Zn4 2.280(11) 2_544 ?
C69 C70 1.319(8) . ?
C69 C74 1.382(8) . ?
C69 C93 1.453(8) . ?
C70 C71 1.348(9) . ?
C70 C81 1.467(8) . ?
C71 C72 1.396(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.309(8) . ?
C72 C87 1.440(7) . ?
C73 C74 1.365(8) . ?
C73 C75 1.466(8) . ?
C74 H74 0.9500 . ?
C75 C80 1.450(9) . ?
C75 C76 1.459(9) . ?
C76 C77 1.340(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.519(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.402(10) . ?
C78 C99 1.481(9) . ?
C79 C80 1.360(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.410(13) . ?
C81 C82 1.559(12) . ?
C82 C83 1.346(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.449(13) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(14) . ?
C84 C100 1.490(12) . ?
C85 C86 1.447(12) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.440(9) . ?
C87 C88 1.482(9) . ?
C88 C89 1.356(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.465(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.485(10) . ?
C90 C101 1.504(9) . ?
C91 C92 1.335(8) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.341(13) . ?
C93 C94 1.457(11) . ?
C94 C95 1.334(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.477(12) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(14) . ?
C96 C102 1.438(8) . ?
C97 C98 1.368(11) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C100 Zn2 2.554(10) 2_635 ?
C103 C108 1.426(15) . ?
C103 C104 1.432(15) . ?
C103 C109 1.579(13) . ?
C104 C105 1.504(15) . ?
C104 H104 0.9500 . ?
C105 C106 1.411(16) . ?
C105 H105 0.9500 . ?
C106 C107 1.406(16) . ?
C106 C110 1.555(16) . ?
C107 C108 1.484(16) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O21 105.1(2) . 2_535 ?
O1 Zn1 O19 113.3(3) . 2_635 ?
O21 Zn1 O19 93.4(3) 2_535 2_635 ?
O1 Zn1 O7 120.8(2) . 1_545 ?
O21 Zn1 O7 105.3(2) 2_535 1_545 ?
O19 Zn1 O7 114.1(3) 2_635 1_545 ?
C31 O1 Zn1 120.9(4) . . ?
C7 C1 C2 116.3(5) . . ?
C7 C1 C6 117.7(5) . . ?
C2 C1 C6 126.0(5) . . ?
O2 Zn2 O30 176.6(6) . . ?
O2 Zn2 O20 96.5(3) . 2_635 ?
O30 Zn2 O20 86.9(6) . 2_635 ?
O2 Zn2 O22 91.7(3) . 2_535 ?
O30 Zn2 O22 85.1(6) . 2_535 ?
O20 Zn2 O22 141.8(3) 2_635 2_535 ?
O2 Zn2 O29 98.3(4) . . ?
O30 Zn2 O29 81.6(7) . . ?
O20 Zn2 O29 104.7(4) 2_635 . ?
O22 Zn2 O29 111.0(4) 2_535 . ?
O2 Zn2 C100 94.1(3) . 2_635 ?
O30 Zn2 C100 88.3(6) . 2_635 ?
O20 Zn2 C100 31.8(3) 2_635 2_635 ?
O22 Zn2 C100 110.5(3) 2_535 2_635 ?
O29 Zn2 C100 136.1(4) . 2_635 ?
C31 O2 Zn2 135.8(5) . . ?
C3 C2 C1 110.5(6) . . ?
C3 C2 C19 117.4(5) . . ?
C1 C2 C19 132.1(5) . . ?
O4 Zn3 O31 106.3(6) 1_545 . ?
O4 Zn3 O14 106.7(5) 1_545 2_534 ?
O31 Zn3 O14 98.5(5) . 2_534 ?
O4 Zn3 O6 118.0(4) 1_545 . ?
O31 Zn3 O6 106.9(4) . . ?
O14 Zn3 O6 118.0(3) 2_534 . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O26 Zn4 O12 157.8(4) . 2_544 ?
O26 Zn4 O5 100.0(3) . . ?
O12 Zn4 O5 87.6(3) 2_544 . ?
O26 Zn4 O11 93.2(4) . 2_544 ?
O12 Zn4 O11 65.0(4) 2_544 2_544 ?
O5 Zn4 O11 96.8(3) . 2_544 ?
O26 Zn4 O13 86.1(3) . 2_534 ?
O12 Zn4 O13 97.9(3) 2_544 2_534 ?
O5 Zn4 O13 150.0(3) . 2_534 ?
O11 Zn4 O13 112.3(3) 2_544 2_534 ?
O26 Zn4 C66 124.5(5) . 2_544 ?
O12 Zn4 C66 33.7(4) 2_544 2_544 ?
O5 Zn4 C66 92.5(3) . 2_544 ?
O11 Zn4 C66 31.4(4) 2_544 2_544 ?
O13 Zn4 C66 108.4(3) 2_534 2_544 ?
O26 Zn4 O14 101.2(3) . 2_534 ?
O12 Zn4 O14 98.9(4) 2_544 2_534 ?
O5 Zn4 O14 94.7(3) . 2_534 ?
O11 Zn4 O14 159.7(3) 2_544 2_534 ?
O13 Zn4 O14 55.3(3) 2_534 2_534 ?
C66 Zn4 O14 131.6(5) 2_544 2_534 ?
C32 O4 Zn3 126.6(10) . 1_565 ?
C13 C4 C5 114.0(6) . . ?
C13 C4 C3 118.7(6) . . ?
C5 C4 C3 127.3(5) . . ?
O9 Zn5 O17 112.3(3) . . ?
O9 Zn5 O23 104.2(3) . 1_455 ?
O17 Zn5 O23 119.4(2) . 1_455 ?
O9 Zn5 O25 110.0(3) . . ?
O17 Zn5 O25 110.7(3) . . ?
O23 Zn5 O25 99.2(2) 1_455 . ?
C33 O5 Zn4 148.4(5) . . ?
C6 C5 C4 111.8(6) . . ?
C6 C5 C25 118.7(5) . . ?
C4 C5 C25 129.5(5) . . ?
O10 Zn6 O24 106.8(2) . 1_455 ?
O10 Zn6 O18 103.3(3) . . ?
O24 Zn6 O18 95.7(3) 1_455 . ?
O10 Zn6 O15 139.7(2) . 1_545 ?
O24 Zn6 O15 100.6(2) 1_455 1_545 ?
O18 Zn6 O15 102.8(3) . 1_545 ?
O10 Zn6 O16 95.6(2) . 1_545 ?
O24 Zn6 O16 154.5(3) 1_455 1_545 ?
O18 Zn6 O16 90.6(3) . 1_545 ?
O15 Zn6 O16 53.9(3) 1_545 1_545 ?
O10 Zn6 O32 84.4(6) . . ?
O24 Zn6 O32 85.9(4) 1_455 . ?
O18 Zn6 O32 171.3(6) . . ?
O15 Zn6 O32 68.5(6) 1_545 . ?
O16 Zn6 O32 84.4(4) 1_545 . ?
C33 O6 Zn3 128.0(7) . . ?
C5 C6 C1 121.9(5) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C34 O7 Zn1 124.0(5) . 1_565 ?
C1 C7 C8 121.1(6) . . ?
C1 C7 C12 112.1(6) . . ?
C8 C7 C12 126.8(5) . . ?
C9 C8 C7 116.7(7) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
C65 O9 Zn5 132.2(5) . . ?
C8 C9 C10 116.4(7) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 H9 121.8 . . ?
C65 O10 Zn6 134.5(4) . . ?
C31 C10 C9 116.3(6) . . ?
C31 C10 C11 116.8(7) . . ?
C9 C10 C11 126.9(5) . . ?
C66 O11 Zn4 77.1(9) . 2_544 ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C66 O12 Zn4 86.5(7) . 2_544 ?
C11 C12 C7 114.4(7) . . ?
C11 C12 H12 122.8 . . ?
C7 C12 H12 122.8 . . ?
C67 O13 Zn4 98.1(7) . 2_534 ?
C4 C13 C14 122.1(8) . . ?
C4 C13 C18 115.3(7) . . ?
C14 C13 C18 122.5(6) . . ?
C67 O14 Zn3 160.5(6) . 2_534 ?
C67 O14 Zn4 89.2(7) . 2_534 ?
Zn3 O14 Zn4 107.2(3) 2_534 2_534 ?
C15 C14 C13 118.7(10) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C68 O15 Zn6 97.6(6) . 1_565 ?
C14 C15 C16 115.0(10) . . ?
C14 C15 H15 122.5 . . ?
C16 C15 H15 122.5 . . ?
C68 O16 Zn6 94.6(6) . 1_565 ?
C15 C16 C17 127.7(8) . . ?
C15 C16 C32 111.5(13) . . ?
C17 C16 C32 120.8(12) . . ?
C99 O17 Zn5 111.0(5) . . ?
C18 C17 C16 114.9(9) . . ?
C18 C17 H17 122.6 . . ?
C16 C17 H17 122.6 . . ?
C99 O18 Zn6 150.9(5) . . ?
C17 C18 C13 121.2(9) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C100 O19 Zn1 146.1(7) . 2_635 ?
C24 C19 C20 111.8(7) . . ?
C24 C19 C2 123.7(7) . . ?
C20 C19 C2 124.4(6) . . ?
C100 O20 Zn2 96.6(7) . 2_635 ?
C19 C20 C21 123.9(6) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C101 O21 Zn1 117.7(5) . 2_535 ?
C22 C21 C20 123.0(7) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C101 O22 Zn2 136.5(5) . 2_535 ?
C21 C22 C23 114.6(7) . . ?
C21 C22 C33 122.0(8) . . ?
C23 C22 C33 122.8(7) . . ?
C102 O23 Zn5 140.2(4) . 1_655 ?
C22 C23 C24 123.5(8) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C102 O24 Zn6 129.9(5) . 1_655 ?
C19 C24 C23 123.0(9) . . ?
C19 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C109 O25 Zn5 118.4(6) . . ?
C30 C25 C26 112.5(5) . . ?
C30 C25 C5 123.8(5) . . ?
C26 C25 C5 123.6(5) . . ?
C109 O26 Zn4 148.6(9) . . ?
C25 C26 C27 121.7(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C110 O27 O28 119(2) . 2_545 ?
C28 C27 C26 125.9(5) . . ?
C28 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
C110 O28 O27 128.9(18) . 2_545 ?
C29 C28 C27 110.8(5) . . ?
C29 C28 C34 124.4(5) . . ?
C27 C28 C34 124.7(5) . . ?
C28 C29 C30 123.7(6) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C25 C30 C29 125.3(6) . . ?
C25 C30 H30 117.3 . . ?
C29 C30 H30 117.3 . . ?
O2 C31 O1 135.6(6) . . ?
O2 C31 C10 111.9(7) . . ?
O1 C31 C10 112.4(6) . . ?
O4 C32 O3 128.1(10) . . ?
O4 C32 C16 116.7(17) . . ?
O3 C32 C16 115.2(15) . . ?
O6 C33 O5 118.8(8) . . ?
O6 C33 C22 122.2(9) . . ?
O5 C33 C22 119.0(8) . . ?
O8 C34 O7 116.7(6) . . ?
O8 C34 C28 124.6(6) . . ?
O7 C34 C28 118.7(6) . . ?
C36 C35 C41 116.4(5) . . ?
C36 C35 C40 125.5(5) . . ?
C41 C35 C40 117.9(5) . . ?
C37 C36 C35 110.3(5) . . ?
C37 C36 C53 120.3(5) . . ?
C35 C36 C53 129.4(5) . . ?
C36 C37 C38 125.1(5) . . ?
C36 C37 H37 117.4 . . ?
C38 C37 H37 117.4 . . ?
C47 C38 C39 113.5(5) . . ?
C47 C38 C37 121.9(5) . . ?
C39 C38 C37 124.5(5) . . ?
C40 C39 C38 109.3(5) . . ?
C40 C39 C59 120.7(5) . . ?
C38 C39 C59 129.8(5) . . ?
C39 C40 C35 124.9(5) . . ?
C39 C40 H40 117.6 . . ?
C35 C40 H40 117.6 . . ?
C35 C41 C46 109.9(6) . . ?
C35 C41 C42 123.5(6) . . ?
C46 C41 C42 126.6(6) . . ?
C43 C42 C41 118.9(7) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 113.4(7) . . ?
C42 C43 H43 123.3 . . ?
C44 C43 H43 123.3 . . ?
C65 C44 C43 113.5(6) . . ?
C65 C44 C45 117.6(6) . . ?
C43 C44 C45 128.8(5) . . ?
C46 C45 C44 116.6(7) . . ?
C46 C45 H45 121.7 . . ?
C44 C45 H45 121.7 . . ?
C45 C46 C41 115.6(7) . . ?
C45 C46 H46 122.2 . . ?
C41 C46 H46 122.2 . . ?
C48 C47 C38 119.9(6) . . ?
C48 C47 C52 122.4(6) . . ?
C38 C47 C52 117.6(6) . . ?
C49 C48 C47 118.4(8) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C48 C49 C50 117.4(8) . . ?
C48 C49 H49 121.3 . . ?
C50 C49 H49 121.3 . . ?
C51 C50 C49 124.0(7) . . ?
C51 C50 C66 115.3(11) . . ?
C49 C50 C66 120.7(10) . . ?
C52 C51 C50 118.9(10) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C47 118.9(9) . . ?
C51 C52 H52 120.6 . . ?
C47 C52 H52 120.6 . . ?
C54 C53 C58 115.9(6) . . ?
C54 C53 C36 119.6(6) . . ?
C58 C53 C36 124.4(6) . . ?
C53 C54 C55 117.4(7) . . ?
C53 C54 H54 121.3 . . ?
C55 C54 H54 121.3 . . ?
C56 C55 C54 127.4(6) . . ?
C56 C55 H55 116.3 . . ?
C54 C55 H55 116.3 . . ?
C57 C56 C55 117.0(6) . . ?
C57 C56 C67 116.8(7) . . ?
C55 C56 C67 126.1(7) . . ?
C56 C57 C58 116.5(7) . . ?
C56 C57 H57 121.8 . . ?
C58 C57 H57 121.8 . . ?
C53 C58 C57 125.6(7) . . ?
C53 C58 H58 117.2 . . ?
C57 C58 H58 117.2 . . ?
C64 C59 C60 115.7(5) . . ?
C64 C59 C39 120.4(6) . . ?
C60 C59 C39 124.0(5) . . ?
C59 C60 C61 122.9(6) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
C62 C61 C60 122.0(7) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C61 C62 C63 116.6(6) . . ?
C61 C62 C68 122.9(7) . . ?
C63 C62 C68 120.6(7) . . ?
C64 C63 C62 121.6(7) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C59 C64 C63 121.2(7) . . ?
C59 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
O10 C65 O9 135.6(6) . . ?
O10 C65 C44 117.0(6) . . ?
O9 C65 C44 107.3(6) . . ?
O11 C66 O12 131.3(11) . . ?
O11 C66 C50 111.5(14) . . ?
O12 C66 C50 117.1(11) . . ?
O11 C66 Zn4 71.5(6) . 2_544 ?
O12 C66 Zn4 59.8(6) . 2_544 ?
C50 C66 Zn4 174.7(8) . 2_544 ?
O13 C67 O14 117.3(8) . . ?
O13 C67 C56 115.2(9) . . ?
O14 C67 C56 127.1(10) . . ?
O15 C68 O16 113.3(8) . . ?
O15 C68 C62 125.4(9) . . ?
O16 C68 C62 121.1(8) . . ?
C70 C69 C74 118.0(5) . . ?
C70 C69 C93 119.5(5) . . ?
C74 C69 C93 122.4(6) . . ?
C69 C70 C71 116.4(5) . . ?
C69 C70 C81 122.6(6) . . ?
C71 C70 C81 121.0(5) . . ?
C70 C71 C72 125.7(5) . . ?
C70 C71 H71 117.1 . . ?
C72 C71 H71 117.1 . . ?
C73 C72 C71 117.9(5) . . ?
C73 C72 C87 120.2(5) . . ?
C71 C72 C87 121.8(5) . . ?
C72 C73 C74 116.4(5) . . ?
C72 C73 C75 121.2(5) . . ?
C74 C73 C75 122.2(5) . . ?
C73 C74 C69 125.5(5) . . ?
C73 C74 H74 117.2 . . ?
C69 C74 H74 117.2 . . ?
C80 C75 C76 124.0(5) . . ?
C80 C75 C73 119.0(5) . . ?
C76 C75 C73 116.9(5) . . ?
C77 C76 C75 117.7(6) . . ?
C77 C76 H76 121.2 . . ?
C75 C76 H76 121.2 . . ?
C76 C77 C78 116.6(6) . . ?
C76 C77 H77 121.7 . . ?
C78 C77 H77 121.7 . . ?
C79 C78 C99 119.7(7) . . ?
C79 C78 C77 125.8(6) . . ?
C99 C78 C77 114.5(7) . . ?
C80 C79 C78 116.2(6) . . ?
C80 C79 H79 121.9 . . ?
C78 C79 H79 121.9 . . ?
C79 C80 C75 119.7(6) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C86 C81 C70 118.2(7) . . ?
C86 C81 C82 122.1(6) . . ?
C70 C81 C82 118.3(7) . . ?
C83 C82 C81 118.5(9) . . ?
C83 C82 H82 120.8 . . ?
C81 C82 H82 120.8 . . ?
C82 C83 C84 117.1(10) . . ?
C82 C83 H83 121.5 . . ?
C84 C83 H83 121.5 . . ?
C85 C84 C83 124.3(8) . . ?
C85 C84 C100 120.9(8) . . ?
C83 C84 C100 113.9(8) . . ?
C84 C85 C86 122.2(10) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C81 C86 C85 114.1(10) . . ?
C81 C86 H86 122.9 . . ?
C85 C86 H86 122.9 . . ?
C72 C87 C92 119.2(6) . . ?
C72 C87 C88 116.6(5) . . ?
C92 C87 C88 124.2(5) . . ?
C89 C88 C87 118.4(5) . . ?
C89 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
C88 C89 C90 115.8(6) . . ?
C88 C89 H89 122.1 . . ?
C90 C89 H89 122.1 . . ?
C89 C90 C91 125.9(5) . . ?
C89 C90 C101 115.7(7) . . ?
C91 C90 C101 118.4(6) . . ?
C92 C91 C90 116.2(5) . . ?
C92 C91 H91 121.9 . . ?
C90 C91 H91 121.9 . . ?
C91 C92 C87 119.3(6) . . ?
C91 C92 H92 120.3 . . ?
C87 C92 H92 120.3 . . ?
C98 C93 C69 120.3(6) . . ?
C98 C93 C94 120.7(8) . . ?
C69 C93 C94 117.3(6) . . ?
C95 C94 C93 116.0(8) . . ?
C95 C94 H94 122.0 . . ?
C93 C94 H94 122.0 . . ?
C94 C95 C96 119.8(8) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C97 C96 C102 121.3(7) . . ?
C97 C96 C95 119.7(6) . . ?
C102 C96 C95 116.9(6) . . ?
C98 C97 C96 116.7(10) . . ?
C98 C97 H97 121.7 . . ?
C96 C97 H97 121.7 . . ?
C93 C98 C97 122.4(10) . . ?
C93 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
O17 C99 O18 130.2(6) . . ?
O17 C99 C78 115.0(8) . . ?
O18 C99 C78 114.8(7) . . ?
O19 C100 O20 124.1(9) . . ?
O19 C100 C84 113.6(9) . . ?
O20 C100 C84 122.3(9) . . ?
O19 C100 Zn2 72.8(6) . 2_635 ?
O20 C100 Zn2 51.5(5) . 2_635 ?
C84 C100 Zn2 169.8(8) . 2_635 ?
O22 C101 O21 132.1(6) . . ?
O22 C101 C90 116.3(6) . . ?
O21 C101 C90 111.6(7) . . ?
O24 C102 O23 130.0(5) . . ?
O24 C102 C96 117.3(6) . . ?
O23 C102 C96 112.8(6) . . ?
C108 C103 C104 112.8(13) . . ?
C108 C103 C109 124.6(12) . . ?
C104 C103 C109 122.4(10) . . ?
C103 C104 C105 124.9(14) . . ?
C103 C104 H104 117.6 . . ?
C105 C104 H104 117.6 . . ?
C106 C105 C104 121.0(15) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C107 C106 C105 111.1(14) . . ?
C107 C106 C110 124.3(15) . . ?
C105 C106 C110 122.3(14) . . ?
C106 C107 C108 128.0(15) . . ?
C106 C107 H107 116.0 . . ?
C108 C107 H107 116.0 . . ?
C103 C108 C107 119.2(16) . . ?
C103 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
O26 C109 O25 114.4(10) . . ?
O26 C109 C103 124.4(13) . . ?
O25 C109 C103 121.1(10) . . ?
O28 C110 O27 112.2(16) . . ?
O28 C110 C106 116(2) . . ?
O27 C110 C106 132(2) . . ?

_diffrn_measured_fraction_theta_max 0.831
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.831
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 986373'
#######################################################################
#
#                 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_e:\reddy\red-17\h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H8 N O4 Zn'
_chemical_formula_weight         415.66

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'
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   Imma

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

_cell_length_a                   30.947(8)
_cell_length_b                   11.625(3)
_cell_length_c                   13.967(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5025(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46289
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         29.38
_reflns_number_total             3691
_reflns_number_gt                3189
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0863P)²+28.6375P] 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         3691
_refine_ls_number_parameters     199
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.2500 0.30963(4) 0.01097(17) Uani 1 4 d S . .
Zn2 Zn 0.5000 0.2500 0.10230(4) 0.00924(17) Uani 1 4 d S . .
N2 N 0.5000 0.2500 -0.5461(3) 0.0185(10) Uani 1 4 d S . .
N1 N 0.5000 0.2500 -0.0437(3) 0.0136(8) Uani 1 4 d S . .
C12 C 0.5000 0.2500 -0.2407(4) 0.0137(10) Uani 1 4 d S . .
O2 O 0.45362(8) 0.3719(2) 0.12809(17) 0.0339(6) Uani 1 1 d . . .
C11 C 0.5000 0.3525(4) -0.1891(3) 0.0258(10) Uani 1 2 d S . .
H11 H 0.5000 0.4229 -0.2206 0.031 Uiso 1 2 calc SR . .
C9 C 0.43982(10) 0.4012(3) 0.2072(2) 0.0209(6) Uani 1 1 d . . .
C1 C 0.40157(10) 0.4800(3) 0.2121(2) 0.0221(6) Uani 1 1 d . . .
C10 C 0.5000 0.3477(4) -0.0912(3) 0.0242(9) Uani 1 2 d S . .
H10 H 0.5000 0.4162 -0.0569 0.029 Uiso 1 2 calc SR . .
C13 C 0.5000 0.2500 -0.3459(4) 0.0178(11) Uani 1 4 d S . .
C4 C 0.32898(10) 0.6213(3) 0.2270(3) 0.0293(8) Uani 1 1 d . . .
C7 C 0.28902(10) 0.6898(3) 0.2367(3) 0.0303(8) Uani 1 1 d . . .
C8 C 0.2500 0.6328(4) 0.2500 0.0452(17) Uani 1 2 d S . .
H8 H 0.2500 0.5528 0.2500 0.054 Uiso 1 2 calc SR . .
C2A C 0.3762(2) 0.4740(7) 0.2971(5) 0.0327(16) Uani 0.50 1 d P . .
C6A C 0.3725(2) 0.4813(6) 0.1377(5) 0.0280(14) Uani 0.50 1 d P . .
C5A C 0.3352(2) 0.5485(6) 0.1424(6) 0.0302(14) Uani 0.50 1 d P . .
C3A C 0.3401(2) 0.5445(7) 0.3072(5) 0.0330(16) Uani 0.50 1 d P . .
C14A C 0.5000 0.3501(13) -0.3995(11) 0.023(3) Uani 0.30 2 d SPU . .
C15A C 0.5000 0.3444(14) -0.4997(13) 0.034(4) Uani 0.30 2 d SPU . .
O1 O 0.45507(14) 0.3697(5) 0.2835(2) 0.0866(18) Uani 1 1 d . . .
C2B C 0.3972(2) 0.5602(6) 0.2870(5) 0.0283(14) Uani 0.50 1 d P . .
C3B C 0.3610(2) 0.6304(6) 0.2905(6) 0.0332(16) Uani 0.50 1 d P . .
C6B C 0.3891(2) 0.5484(6) 0.1393(5) 0.0260(13) Uani 0.50 1 d P . .
C5B C 0.3532(2) 0.6206(6) 0.1500(5) 0.0291(14) Uani 0.50 1 d P . .
C15B C 0.5254(4) 0.3197(12) -0.4975(7) 0.037(3) Uani 0.35 1 d P . .
C14B C 0.5252(5) 0.3260(13) -0.3957(7) 0.044(4) Uani 0.35 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.001(3) 12_565 ?
Zn1 O1 2.001(3) 11_655 ?
Zn1 O1 2.001(3) 2_655 ?
Zn1 O1 2.001(3) . ?
Zn1 N2 2.015(5) 1_556 ?
Zn1 Zn2 2.8958(11) . ?
Zn2 N1 2.040(5) . ?
Zn2 O2 2.049(2) . ?
Zn2 O2 2.049(2) 11_655 ?
Zn2 O2 2.049(2) 12_565 ?
Zn2 O2 2.049(2) 2_655 ?
N2 C15A 1.274(18) . ?
N2 C15A 1.274(18) 2_655 ?
N2 C15B 1.318(9) . ?
N2 C15B 1.318(9) 2_655 ?
N2 C15B 1.318(9) 12_565 ?
N2 C15B 1.318(9) 11_655 ?
N2 Zn1 2.015(5) 1_554 ?
N1 C10 1.315(5) 2_655 ?
N1 C10 1.315(5) . ?
C12 C11 1.393(5) . ?
C12 C11 1.393(5) 2_655 ?
C12 C13 1.469(8) . ?
O2 C9 1.232(4) . ?
C11 C10 1.368(6) . ?
C11 H11 0.9300 . ?
C9 O1 1.221(4) . ?
C9 C1 1.499(4) . ?
C1 C6B 1.347(7) . ?
C1 C6A 1.375(8) . ?
C1 C2B 1.408(7) . ?
C1 C2A 1.424(7) . ?
C10 H10 0.9300 . ?
C13 C14B 1.369(11) . ?
C13 C14B 1.369(11) 2_655 ?
C13 C14B 1.369(11) 12_565 ?
C13 C14B 1.369(11) 11_655 ?
C13 C14A 1.383(15) . ?
C13 C14A 1.383(15) 2_655 ?
C4 C5B 1.311(8) . ?
C4 C3B 1.333(8) . ?
C4 C5A 1.466(8) . ?
C4 C3A 1.473(8) . ?
C4 C7 1.477(4) . ?
C7 C8 1.389(4) . ?
C7 C7 1.401(6) 12_575 ?
C8 C7 1.389(4) 8_545 ?
C8 H8 0.9300 . ?
C2A C2B 1.203(11) . ?
C2A C3A 1.394(9) . ?
C2A C3B 1.881(11) . ?
C6A C6B 0.935(10) . ?
C6A C5A 1.396(9) . ?
C6A C5B 1.735(10) . ?
C5A C5B 1.012(10) . ?
C5A C6B 1.670(9) . ?
C3A C3B 1.213(11) . ?
C3A C2B 1.800(10) . ?
C14A C14B 0.830(17) . ?
C14A C14B 0.830(17) 11_655 ?
C14A C15A 1.40(2) . ?
C14A C15B 1.619(17) 11_655 ?
C14A C15B 1.619(17) . ?
C15A C15B 0.839(14) . ?
C15A C15B 0.839(15) 11_655 ?
C15A C14B 1.66(2) . ?
C15A C14B 1.66(2) 11_655 ?
C2B C3B 1.388(9) . ?
C3B C5B 1.980(11) . ?
C6B C5B 1.401(8) . ?
C15B C14B 1.424(13) . ?
C15B C15B 1.58(2) 11_655 ?
C15B C15B 1.62(3) 12_565 ?
C14B C14B 1.56(3) 11_655 ?
C14B C14B 1.77(3) 12_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
O1 Zn1 O1 158.95(17) 12_565 11_655 ?
O1 Zn1 O1 88.0(3) 12_565 2_655 ?
O1 Zn1 O1 88.1(4) 11_655 2_655 ?
O1 Zn1 O1 88.1(4) 12_565 . ?
O1 Zn1 O1 88.0(3) 11_655 . ?
O1 Zn1 O1 158.95(17) 2_655 . ?
O1 Zn1 N2 100.53(9) 12_565 1_556 ?
O1 Zn1 N2 100.53(9) 11_655 1_556 ?
O1 Zn1 N2 100.53(9) 2_655 1_556 ?
O1 Zn1 N2 100.53(9) . 1_556 ?
O1 Zn1 Zn2 79.47(9) 12_565 . ?
O1 Zn1 Zn2 79.47(9) 11_655 . ?
O1 Zn1 Zn2 79.47(9) 2_655 . ?
O1 Zn1 Zn2 79.47(9) . . ?
N2 Zn1 Zn2 180.0 1_556 . ?
N1 Zn2 O2 100.12(7) . . ?
N1 Zn2 O2 100.12(7) . 11_655 ?
O2 Zn2 O2 88.92(17) . 11_655 ?
N1 Zn2 O2 100.12(7) . 12_565 ?
O2 Zn2 O2 87.54(17) . 12_565 ?
O2 Zn2 O2 159.76(14) 11_655 12_565 ?
N1 Zn2 O2 100.12(7) . 2_655 ?
O2 Zn2 O2 159.75(14) . 2_655 ?
O2 Zn2 O2 87.54(17) 11_655 2_655 ?
O2 Zn2 O2 88.92(17) 12_565 2_655 ?
N1 Zn2 Zn1 180.0 . . ?
O2 Zn2 Zn1 79.88(7) . . ?
O2 Zn2 Zn1 79.88(7) 11_655 . ?
O2 Zn2 Zn1 79.88(7) 12_565 . ?
O2 Zn2 Zn1 79.88(7) 2_655 . ?
C15A N2 C15A 118.8(16) . 2_655 ?
C15A N2 C15B 37.7(6) . . ?
C15A N2 C15B 105.5(8) 2_655 . ?
C15A N2 C15B 105.5(8) . 2_655 ?
C15A N2 C15B 37.7(6) 2_655 2_655 ?
C15B N2 C15B 118.1(9) . 2_655 ?
C15A N2 C15B 105.5(8) . 12_565 ?
C15A N2 C15B 37.7(6) 2_655 12_565 ?
C15B N2 C15B 75.9(13) . 12_565 ?
C15B N2 C15B 73.4(11) 2_655 12_565 ?
C15A N2 C15B 37.7(6) . 11_655 ?
C15A N2 C15B 105.5(8) 2_655 11_655 ?
C15B N2 C15B 73.4(11) . 11_655 ?
C15B N2 C15B 75.9(13) 2_655 11_655 ?
C15B N2 C15B 118.1(9) 12_565 11_655 ?
C15A N2 Zn1 120.6(8) . 1_554 ?
C15A N2 Zn1 120.6(8) 2_655 1_554 ?
C15B N2 Zn1 121.0(5) . 1_554 ?
C15B N2 Zn1 121.0(5) 2_655 1_554 ?
C15B N2 Zn1 121.0(5) 12_565 1_554 ?
C15B N2 Zn1 121.0(5) 11_655 1_554 ?
C10 N1 C10 119.5(5) 2_655 . ?
C10 N1 Zn2 120.3(2) 2_655 . ?
C10 N1 Zn2 120.3(2) . . ?
C11 C12 C11 117.6(5) . 2_655 ?
C11 C12 C13 121.2(3) . . ?
C11 C12 C13 121.2(3) 2_655 . ?
C9 O2 Zn2 126.2(2) . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
O1 C9 O2 124.5(3) . . ?
O1 C9 C1 116.6(3) . . ?
O2 C9 C1 118.9(3) . . ?
C6B C1 C6A 40.1(4) . . ?
C6B C1 C2B 98.2(5) . . ?
C6A C1 C2B 119.5(4) . . ?
C6B C1 C2A 120.0(4) . . ?
C6A C1 C2A 105.7(5) . . ?
C2B C1 C2A 50.3(5) . . ?
C6B C1 C9 123.5(4) . . ?
C6A C1 C9 119.2(4) . . ?
C2B C1 C9 121.0(4) . . ?
C2A C1 C9 116.3(4) . . ?
N1 C10 C11 122.6(4) . . ?
N1 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C14B C13 C14B 118.9(9) . 2_655 ?
C14B C13 C14B 80.4(14) . 12_565 ?
C14B C13 C14B 69.5(14) 2_655 12_565 ?
C14B C13 C14B 69.5(14) . 11_655 ?
C14B C13 C14B 80.4(14) 2_655 11_655 ?
C14B C13 C14B 118.9(9) 12_565 11_655 ?
C14B C13 C14A 35.1(7) . . ?
C14B C13 C14A 105.5(7) 2_655 . ?
C14B C13 C14A 105.5(7) 12_565 . ?
C14B C13 C14A 35.1(7) 11_655 . ?
C14B C13 C14A 105.5(7) . 2_655 ?
C14B C13 C14A 35.1(7) 2_655 2_655 ?
C14B C13 C14A 35.1(7) 12_565 2_655 ?
C14B C13 C14A 105.5(7) 11_655 2_655 ?
C14A C13 C14A 114.5(14) . 2_655 ?
C14B C13 C12 120.6(4) . . ?
C14B C13 C12 120.6(4) 2_655 . ?
C14B C13 C12 120.6(4) 12_565 . ?
C14B C13 C12 120.6(4) 11_655 . ?
C14A C13 C12 122.7(7) . . ?
C14A C13 C12 122.7(7) 2_655 . ?
C5B C4 C3B 97.0(5) . . ?
C5B C4 C5A 42.3(4) . . ?
C3B C4 C5A 119.0(4) . . ?
C5B C4 C3A 119.2(4) . . ?
C3B C4 C3A 50.9(5) . . ?
C5A C4 C3A 103.5(5) . . ?
C5B C4 C7 123.8(4) . . ?
C3B C4 C7 121.2(4) . . ?
C5A C4 C7 119.6(4) . . ?
C3A C4 C7 116.9(4) . . ?
C8 C7 C7 118.4(2) . 12_575 ?
C8 C7 C4 118.9(3) . . ?
C7 C7 C4 122.63(17) 12_575 . ?
C7 C8 C7 123.1(4) 8_545 . ?
C7 C8 H8 118.4 8_545 . ?
C7 C8 H8 118.4 . . ?
C2B C2A C3A 87.4(6) . . ?
C2B C2A C1 64.2(5) . . ?
C3A C2A C1 119.8(6) . . ?
C2B C2A C3B 47.4(5) . . ?
C3A C2A C3B 40.1(4) . . ?
C1 C2A C3B 92.8(5) . . ?
C6B C6A C1 68.3(6) . . ?
C6B C6A C5A 89.2(7) . . ?
C1 C6A C5A 120.7(6) . . ?
C6B C6A C5B 53.7(6) . . ?
C1 C6A C5B 99.2(5) . . ?
C5A C6A C5B 35.7(4) . . ?
C5B C5A C6A 90.7(7) . . ?
C5B C5A C4 60.7(6) . . ?
C6A C5A C4 118.0(6) . . ?
C5B C5A C6B 56.8(5) . . ?
C6A C5A C6B 34.0(4) . . ?
C4 C5A C6B 98.8(5) . . ?
C3B C3A C2A 92.1(6) . . ?
C3B C3A C4 58.6(5) . . ?
C2A C3A C4 117.8(6) . . ?
C3B C3A C2B 50.4(5) . . ?
C2A C3A C2B 41.9(4) . . ?
C4 C3A C2B 92.8(5) . . ?
C14B C14A C14B 140(3) . 11_655 ?
C14B C14A C13 71.5(14) . . ?
C14B C14A C13 71.5(14) 11_655 . ?
C14B C14A C15A 92.7(15) . . ?
C14B C14A C15A 92.7(15) 11_655 . ?
C13 C14A C15A 120.0(13) . . ?
C14B C14A C15B 115.9(17) . 11_655 ?
C14B C14A C15B 61.5(12) 11_655 11_655 ?
C13 C14A C15B 105.9(10) . 11_655 ?
C15A C14A C15B 31.2(6) . 11_655 ?
C14B C14A C15B 61.5(12) . . ?
C14B C14A C15B 115.9(17) 11_655 . ?
C13 C14A C15B 105.9(10) . . ?
C15A C14A C15B 31.2(6) . . ?
C15B C14A C15B 58.2(9) 11_655 . ?
C15B C15A C15B 140(3) . 11_655 ?
C15B C15A N2 74.0(15) . . ?
C15B C15A N2 74.0(15) 11_655 . ?
C15B C15A C14A 88.9(16) . . ?
C15B C15A C14A 88.9(16) 11_655 . ?
N2 C15A C14A 123.3(14) . . ?
C15B C15A C14B 59.0(14) . . ?
C15B C15A C14B 111.5(18) 11_655 . ?
N2 C15A C14B 109.5(11) . . ?
C14A C15A C14B 29.9(7) . . ?
C15B C15A C14B 111.5(18) . 11_655 ?
C15B C15A C14B 59.0(14) 11_655 11_655 ?
N2 C15A C14B 109.5(11) . 11_655 ?
C14A C15A C14B 29.9(7) . 11_655 ?
C14B C15A C14B 56.0(11) . 11_655 ?
C9 O1 Zn1 129.5(3) . . ?
C2A C2B C3B 92.9(6) . . ?
C2A C2B C1 65.6(5) . . ?
C3B C2B C1 119.5(6) . . ?
C2A C2B C3A 50.7(5) . . ?
C3B C2B C3A 42.3(4) . . ?
C1 C2B C3A 98.2(5) . . ?
C3A C3B C4 70.5(6) . . ?
C3A C3B C2B 87.3(6) . . ?
C4 C3B C2B 122.0(6) . . ?
C3A C3B C2A 47.8(5) . . ?
C4 C3B C2A 98.1(5) . . ?
C2B C3B C2A 39.7(4) . . ?
C3A C3B C5B 94.5(6) . . ?
C4 C3B C5B 41.1(3) . . ?
C2B C3B C5B 91.7(5) . . ?
C2A C3B C5B 91.3(4) . . ?
C6A C6B C1 71.5(6) . . ?
C6A C6B C5B 93.8(7) . . ?
C1 C6B C5B 120.0(6) . . ?
C6A C6B C5A 56.7(6) . . ?
C1 C6B C5A 105.5(5) . . ?
C5B C6B C5A 37.2(4) . . ?
C5A C5B C4 77.0(7) . . ?
C5A C5B C6B 86.0(7) . . ?
C4 C5B C6B 123.0(6) . . ?
C5A C5B C6A 53.6(5) . . ?
C4 C5B C6A 106.5(5) . . ?
C6B C5B C6A 32.5(4) . . ?
C5A C5B C3B 102.6(7) . . ?
C4 C5B C3B 41.9(3) . . ?
C6B C5B C3B 92.5(5) . . ?
C6A C5B C3B 96.3(5) . . ?
C15A C15B N2 68.3(15) . . ?
C15A C15B C14B 90.7(18) . . ?
N2 C15B C14B 122.9(9) . . ?
C15A C15B C15B 20.1(15) . 11_655 ?
N2 C15B C15B 53.3(6) . 11_655 ?
C14B C15B C15B 89.7(7) . 11_655 ?
C15A C15B C15B 110.0(15) . 12_565 ?
N2 C15B C15B 52.1(6) . 12_565 ?
C14B C15B C15B 93.0(8) . 12_565 ?
C15B C15B C15B 90.002(2) 11_655 12_565 ?
C15A C15B C14A 59.9(15) . . ?
N2 C15B C14A 106.2(7) . . ?
C14B C15B C14A 30.8(7) . . ?
C15B C15B C14A 60.9(5) 11_655 . ?
C15B C15B C14A 102.6(7) 12_565 . ?
C14A C14B C13 73.4(14) . . ?
C14A C14B C15B 87.7(15) . . ?
C13 C14B C15B 118.5(9) . . ?
C14A C14B C14B 20.0(15) . 11_655 ?
C13 C14B C14B 55.3(7) . 11_655 ?
C15B C14B C14B 90.3(7) . 11_655 ?
C14A C14B C15A 57.4(13) . . ?
C13 C14B C15A 105.0(8) . . ?
C15B C14B C15A 30.3(7) . . ?
C14B C14B C15A 62.0(5) 11_655 . ?
C14A C14B C14B 109.7(15) . 12_565 ?
C13 C14B C14B 49.8(7) . 12_565 ?
C15B C14B C14B 87.0(8) . 12_565 ?
C14B C14B C14B 90.003(3) 11_655 12_565 ?
C15A C14B C14B 97.4(8) . 12_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
O1 Zn1 Zn2 N1 51(100) 12_565 . . . ?
O1 Zn1 Zn2 N1 -129(100) 11_655 . . . ?
O1 Zn1 Zn2 N1 141(100) 2_655 . . . ?
O1 Zn1 Zn2 N1 -39(100) . . . . ?
N2 Zn1 Zn2 N1 0(28) 1_556 . . . ?
O1 Zn1 Zn2 O2 89.7(2) 12_565 . . . ?
O1 Zn1 Zn2 O2 -90.3(2) 11_655 . . . ?
O1 Zn1 Zn2 O2 179.61(19) 2_655 . . . ?
O1 Zn1 Zn2 O2 -0.39(19) . . . . ?
N2 Zn1 Zn2 O2 -127(49) 1_556 . . . ?
O1 Zn1 Zn2 O2 -179.61(19) 12_565 . . 11_655 ?
O1 Zn1 Zn2 O2 0.39(19) 11_655 . . 11_655 ?
O1 Zn1 Zn2 O2 -89.7(2) 2_655 . . 11_655 ?
O1 Zn1 Zn2 O2 90.3(2) . . . 11_655 ?
N2 Zn1 Zn2 O2 -36(48) 1_556 . . 11_655 ?
O1 Zn1 Zn2 O2 0.39(19) 12_565 . . 12_565 ?
O1 Zn1 Zn2 O2 -179.61(19) 11_655 . . 12_565 ?
O1 Zn1 Zn2 O2 90.3(2) 2_655 . . 12_565 ?
O1 Zn1 Zn2 O2 -89.7(2) . . . 12_565 ?
N2 Zn1 Zn2 O2 144(41) 1_556 . . 12_565 ?
O1 Zn1 Zn2 O2 -90.3(2) 12_565 . . 2_655 ?
O1 Zn1 Zn2 O2 89.7(2) 11_655 . . 2_655 ?
O1 Zn1 Zn2 O2 -0.39(19) 2_655 . . 2_655 ?
O1 Zn1 Zn2 O2 179.61(19) . . . 2_655 ?
N2 Zn1 Zn2 O2 53(42) 1_556 . . 2_655 ?
O2 Zn2 N1 C10 -134.65(9) . . . 2_655 ?
O2 Zn2 N1 C10 134.64(9) 11_655 . . 2_655 ?
O2 Zn2 N1 C10 -45.36(9) 12_565 . . 2_655 ?
O2 Zn2 N1 C10 45.36(9) 2_655 . . 2_655 ?
Zn1 Zn2 N1 C10 -96(100) . . . 2_655 ?
O2 Zn2 N1 C10 45.35(9) . . . . ?
O2 Zn2 N1 C10 -45.36(9) 11_655 . . . ?
O2 Zn2 N1 C10 134.64(9) 12_565 . . . ?
O2 Zn2 N1 C10 -134.64(9) 2_655 . . . ?
Zn1 Zn2 N1 C10 84(100) . . . . ?
N1 Zn2 O2 C9 176.6(3) . . . . ?
O2 Zn2 O2 C9 -83.3(3) 11_655 . . . ?
O2 Zn2 O2 C9 76.8(3) 12_565 . . . ?
O2 Zn2 O2 C9 -3.4(3) 2_655 . . . ?
Zn1 Zn2 O2 C9 -3.4(3) . . . . ?
C11 C12 C11 C10 0.0 2_655 . . . ?
C13 C12 C11 C10 180.0 . . . . ?
Zn2 O2 C9 O1 7.9(6) . . . . ?
Zn2 O2 C9 C1 -171.6(2) . . . . ?
O1 C9 C1 C6B 159.5(6) . . . . ?
O2 C9 C1 C6B -20.9(6) . . . . ?
O1 C9 C1 C6A -153.3(6) . . . . ?
O2 C9 C1 C6A 26.3(6) . . . . ?
O1 C9 C1 C2B 32.9(7) . . . . ?
O2 C9 C1 C2B -147.5(5) . . . . ?
O1 C9 C1 C2A -24.8(6) . . . . ?
O2 C9 C1 C2A 154.8(5) . . . . ?
C10 N1 C10 C11 0.0 2_655 . . . ?
Zn2 N1 C10 C11 180.0 . . . . ?
C12 C11 C10 N1 0.0 . . . . ?
C11 C12 C13 C14B 41.4(9) . . . . ?
C11 C12 C13 C14B -138.6(9) 2_655 . . . ?
C11 C12 C13 C14B -138.6(9) . . . 2_655 ?
C11 C12 C13 C14B 41.4(9) 2_655 . . 2_655 ?
C11 C12 C13 C14B 138.6(9) . . . 12_565 ?
C11 C12 C13 C14B -41.4(9) 2_655 . . 12_565 ?
C11 C12 C13 C14B -41.4(9) . . . 11_655 ?
C11 C12 C13 C14B 138.6(9) 2_655 . . 11_655 ?
C11 C12 C13 C14A 0.0 . . . . ?
C11 C12 C13 C14A 180.0 2_655 . . . ?
C11 C12 C13 C14A 180.0 . . . 2_655 ?
C11 C12 C13 C14A 0.0 2_655 . . 2_655 ?
C5B C4 C7 C8 117.4(5) . . . . ?
C3B C4 C7 C8 -117.3(5) . . . . ?
C5A C4 C7 C8 67.5(6) . . . . ?
C3A C4 C7 C8 -58.6(6) . . . . ?
C5B C4 C7 C7 -65.1(5) . . . 12_575 ?
C3B C4 C7 C7 60.1(6) . . . 12_575 ?
C5A C4 C7 C7 -115.1(4) . . . 12_575 ?
C3A C4 C7 C7 118.8(4) . . . 12_575 ?
C7 C7 C8 C7 0.0 12_575 . . 8_545 ?
C4 C7 C8 C7 177.6(4) . . . 8_545 ?
C6B C1 C2A C2B -74.5(7) . . . . ?
C6A C1 C2A C2B -115.5(6) . . . . ?
C9 C1 C2A C2B 109.6(5) . . . . ?
C6B C1 C2A C3A -4.1(10) . . . . ?
C6A C1 C2A C3A -45.1(9) . . . . ?
C2B C1 C2A C3A 70.4(8) . . . . ?
C9 C1 C2A C3A -180.0(6) . . . . ?
C6B C1 C2A C3B -35.5(7) . . . . ?
C6A C1 C2A C3B -76.4(6) . . . . ?
C2B C1 C2A C3B 39.1(5) . . . . ?
C9 C1 C2A C3B 148.7(4) . . . . ?
C2B C1 C6A C6B 65.4(8) . . . . ?
C2A C1 C6A C6B 118.3(7) . . . . ?
C9 C1 C6A C6B -108.5(6) . . . . ?
C6B C1 C6A C5A -75.4(8) . . . . ?
C2B C1 C6A C5A -10.0(10) . . . . ?
C2A C1 C6A C5A 42.9(9) . . . . ?
C9 C1 C6A C5A 176.2(6) . . . . ?
C6B C1 C6A C5B -44.7(6) . . . . ?
C2B C1 C6A C5B 20.6(7) . . . . ?
C2A C1 C6A C5B 73.5(6) . . . . ?
C9 C1 C6A C5B -153.2(4) . . . . ?
C6B C6A C5A C5B -4.6(9) . . . . ?
C1 C6A C5A C5B 59.5(9) . . . . ?
C6B C6A C5A C4 -61.4(9) . . . . ?
C1 C6A C5A C4 2.7(10) . . . . ?
C5B C6A C5A C4 -56.8(7) . . . . ?
C1 C6A C5A C6B 64.1(8) . . . . ?
C5B C6A C5A C6B 4.6(9) . . . . ?
C3B C4 C5A C5B -66.2(8) . . . . ?
C3A C4 C5A C5B -118.8(6) . . . . ?
C7 C4 C5A C5B 109.1(6) . . . . ?
C5B C4 C5A C6A 73.6(8) . . . . ?
C3B C4 C5A C6A 7.3(9) . . . . ?
C3A C4 C5A C6A -45.2(8) . . . . ?
C7 C4 C5A C6A -177.3(5) . . . . ?
C5B C4 C5A C6B 43.8(5) . . . . ?
C3B C4 C5A C6B -22.4(7) . . . . ?
C3A C4 C5A C6B -75.0(5) . . . . ?
C7 C4 C5A C6B 152.9(4) . . . . ?
C2B C2A C3A C3B 4.4(7) . . . . ?
C1 C2A C3A C3B -53.7(9) . . . . ?
C2B C2A C3A C4 59.6(8) . . . . ?
C1 C2A C3A C4 1.5(11) . . . . ?
C3B C2A C3A C4 55.2(6) . . . . ?
C1 C2A C3A C2B -58.1(6) . . . . ?
C3B C2A C3A C2B -4.4(7) . . . . ?
C5B C4 C3A C3B 74.1(7) . . . . ?
C5A C4 C3A C3B 116.6(5) . . . . ?
C7 C4 C3A C3B -109.6(5) . . . . ?
C5B C4 C3A C2A 0.0(10) . . . . ?
C3B C4 C3A C2A -74.2(8) . . . . ?
C5A C4 C3A C2A 42.5(8) . . . . ?
C7 C4 C3A C2A 176.2(6) . . . . ?
C5B C4 C3A C2B 35.2(7) . . . . ?
C3B C4 C3A C2B -38.9(5) . . . . ?
C5A C4 C3A C2B 77.7(5) . . . . ?
C7 C4 C3A C2B -148.6(4) . . . . ?
C14B C13 C14A C14B -118.4(13) 2_655 . . . ?
C14B C13 C14A C14B -45.9(17) 12_565 . . . ?
C14B C13 C14A C14B -164(3) 11_655 . . . ?
C14A C13 C14A C14B -82.2(13) 2_655 . . . ?
C12 C13 C14A C14B 97.8(13) . . . . ?
C14B C13 C14A C14B 164(3) . . . 11_655 ?
C14B C13 C14A C14B 45.9(17) 2_655 . . 11_655 ?
C14B C13 C14A C14B 118.4(13) 12_565 . . 11_655 ?
C14A C13 C14A C14B 82.2(13) 2_655 . . 11_655 ?
C12 C13 C14A C14B -97.8(13) . . . 11_655 ?
C14B C13 C14A C15A 82.2(13) . . . . ?
C14B C13 C14A C15A -36.3(7) 2_655 . . . ?
C14B C13 C14A C15A 36.3(7) 12_565 . . . ?
C14B C13 C14A C15A -82.2(13) 11_655 . . . ?
C14A C13 C14A C15A 0.000(2) 2_655 . . . ?
C12 C13 C14A C15A 180.0 . . . . ?
C14B C13 C14A C15B 112.5(17) . . . 11_655 ?
C14B C13 C14A C15B -5.9(9) 2_655 . . 11_655 ?
C14B C13 C14A C15B 66.6(8) 12_565 . . 11_655 ?
C14B C13 C14A C15B -51.8(11) 11_655 . . 11_655 ?
C14A C13 C14A C15B 30.4(5) 2_655 . . 11_655 ?
C12 C13 C14A C15B -149.6(5) . . . 11_655 ?
C14B C13 C14A C15B 51.8(11) . . . . ?
C14B C13 C14A C15B -66.6(8) 2_655 . . . ?
C14B C13 C14A C15B 5.9(9) 12_565 . . . ?
C14B C13 C14A C15B -112.5(17) 11_655 . . . ?
C14A C13 C14A C15B -30.4(5) 2_655 . . . ?
C12 C13 C14A C15B 149.6(5) . . . . ?
C15A N2 C15A C15B 77.7(14) 2_655 . . . ?
C15B N2 C15A C15B 116.1(14) 2_655 . . . ?
C15B N2 C15A C15B 39.4(15) 12_565 . . . ?
C15B N2 C15A C15B 155(3) 11_655 . . . ?
Zn1 N2 C15A C15B -102.3(14) 1_554 . . . ?
C15A N2 C15A C15B -77.7(14) 2_655 . . 11_655 ?
C15B N2 C15A C15B -155(3) . . . 11_655 ?
C15B N2 C15A C15B -39.4(15) 2_655 . . 11_655 ?
C15B N2 C15A C15B -116.1(14) 12_565 . . 11_655 ?
Zn1 N2 C15A C15B 102.3(14) 1_554 . . 11_655 ?
C15A N2 C15A C14A 0.000(1) 2_655 . . . ?
C15B N2 C15A C14A -77.7(14) . . . . ?
C15B N2 C15A C14A 38.3(6) 2_655 . . . ?
C15B N2 C15A C14A -38.3(6) 12_565 . . . ?
C15B N2 C15A C14A 77.7(14) 11_655 . . . ?
Zn1 N2 C15A C14A 180.0 1_554 . . . ?
C15A N2 C15A C14B 29.9(6) 2_655 . . . ?
C15B N2 C15A C14B -47.9(11) . . . . ?
C15B N2 C15A C14B 68.2(8) 2_655 . . . ?
C15B N2 C15A C14B -8.4(9) 12_565 . . . ?
C15B N2 C15A C14B 107.6(18) 11_655 . . . ?
Zn1 N2 C15A C14B -150.1(6) 1_554 . . . ?
C15A N2 C15A C14B -29.9(6) 2_655 . . 11_655 ?
C15B N2 C15A C14B -107.6(18) . . . 11_655 ?
C15B N2 C15A C14B 8.4(9) 2_655 . . 11_655 ?
C15B N2 C15A C14B -68.2(8) 12_565 . . 11_655 ?
C15B N2 C15A C14B 47.9(11) 11_655 . . 11_655 ?
Zn1 N2 C15A C14B 150.1(6) 1_554 . . 11_655 ?
C14B C14A C15A C15B 0(2) . . . . ?
C14B C14A C15A C15B -140(2) 11_655 . . . ?
C13 C14A C15A C15B -69.9(15) . . . . ?
C15B C14A C15A C15B -140(3) 11_655 . . . ?
C14B C14A C15A C15B 140(2) . . . 11_655 ?
C14B C14A C15A C15B 0(2) 11_655 . . 11_655 ?
C13 C14A C15A C15B 69.9(15) . . . 11_655 ?
C15B C14A C15A C15B 140(3) . . . 11_655 ?
C14B C14A C15A N2 70.2(15) . . . . ?
C14B C14A C15A N2 -70.2(15) 11_655 . . . ?
C13 C14A C15A N2 0.0 . . . . ?
C15B C14A C15A N2 -69.9(15) 11_655 . . . ?
C15B C14A C15A N2 69.9(15) . . . . ?
C14B C14A C15A C14B -140(3) 11_655 . . . ?
C13 C14A C15A C14B -70.2(15) . . . . ?
C15B C14A C15A C14B -140(2) 11_655 . . . ?
C15B C14A C15A C14B 0(2) . . . . ?
C14B C14A C15A C14B 140(3) . . . 11_655 ?
C13 C14A C15A C14B 70.2(15) . . . 11_655 ?
C15B C14A C15A C14B 0(2) 11_655 . . 11_655 ?
C15B C14A C15A C14B 140(2) . . . 11_655 ?
O2 C9 O1 Zn1 -8.9(8) . . . . ?
C1 C9 O1 Zn1 170.7(4) . . . . ?
O1 Zn1 O1 C9 -75.0(6) 12_565 . . . ?
O1 Zn1 O1 C9 84.3(6) 11_655 . . . ?
O1 Zn1 O1 C9 4.6(5) 2_655 . . . ?
N2 Zn1 O1 C9 -175.4(5) 1_556 . . . ?
Zn2 Zn1 O1 C9 4.6(5) . . . . ?
C3A C2A C2B C3B -3.8(6) . . . . ?
C1 C2A C2B C3B 121.3(6) . . . . ?
C3A C2A C2B C1 -125.1(6) . . . . ?
C3B C2A C2B C1 -121.3(6) . . . . ?
C1 C2A C2B C3A 125.1(6) . . . . ?
C3B C2A C2B C3A 3.8(6) . . . . ?
C6B C1 C2B C2A 122.6(6) . . . . ?
C6A C1 C2B C2A 86.2(7) . . . . ?
C9 C1 C2B C2A -100.0(5) . . . . ?
C6B C1 C2B C3B 43.8(8) . . . . ?
C6A C1 C2B C3B 7.5(10) . . . . ?
C2A C1 C2B C3B -78.8(8) . . . . ?
C9 C1 C2B C3B -178.8(6) . . . . ?
C6B C1 C2B C3A 82.8(5) . . . . ?
C6A C1 C2B C3A 46.5(7) . . . . ?
C2A C1 C2B C3A -39.8(5) . . . . ?
C9 C1 C2B C3A -139.7(4) . . . . ?
C3B C3A C2B C2A -174.3(10) . . . . ?
C4 C3A C2B C2A -130.2(8) . . . . ?
C2A C3A C2B C3B 174.3(10) . . . . ?
C4 C3A C2B C3B 44.1(6) . . . . ?
C3B C3A C2B C1 -125.5(8) . . . . ?
C2A C3A C2B C1 48.8(6) . . . . ?
C4 C3A C2B C1 -81.4(5) . . . . ?
C2A C3A C3B C4 121.6(6) . . . . ?
C2B C3A C3B C4 125.4(6) . . . . ?
C2A C3A C3B C2B -3.8(6) . . . . ?
C4 C3A C3B C2B -125.4(6) . . . . ?
C4 C3A C3B C2A -121.6(6) . . . . ?
C2B C3A C3B C2A 3.8(6) . . . . ?
C2A C3A C3B C5B 87.7(6) . . . . ?
C4 C3A C3B C5B -33.9(3) . . . . ?
C2B C3A C3B C5B 91.5(5) . . . . ?
C5B C4 C3B C3A -122.2(5) . . . . ?
C5A C4 C3B C3A -83.8(6) . . . . ?
C7 C4 C3B C3A 100.9(5) . . . . ?
C5B C4 C3B C2B -48.5(9) . . . . ?
C5A C4 C3B C2B -10.1(10) . . . . ?
C3A C4 C3B C2B 73.7(8) . . . . ?
C7 C4 C3B C2B 174.7(6) . . . . ?
C5B C4 C3B C2A -82.6(5) . . . . ?
C5A C4 C3B C2A -44.3(7) . . . . ?
C3A C4 C3B C2A 39.6(5) . . . . ?
C7 C4 C3B C2A 140.5(4) . . . . ?
C5A C4 C3B C5B 38.4(5) . . . . ?
C3A C4 C3B C5B 122.2(5) . . . . ?
C7 C4 C3B C5B -136.9(6) . . . . ?
C2A C2B C3B C3A 4.4(7) . . . . ?
C1 C2B C3B C3A 67.8(8) . . . . ?
C2A C2B C3B C4 -60.6(9) . . . . ?
C1 C2B C3B C4 2.8(11) . . . . ?
C3A C2B C3B C4 -65.0(7) . . . . ?
C1 C2B C3B C2A 63.4(6) . . . . ?
C3A C2B C3B C2A -4.4(7) . . . . ?
C2A C2B C3B C5B -90.1(6) . . . . ?
C1 C2B C3B C5B -26.6(7) . . . . ?
C3A C2B C3B C5B -94.4(6) . . . . ?
C2B C2A C3B C3A -174.1(10) . . . . ?
C1 C2A C3B C3A 135.6(8) . . . . ?
C2B C2A C3B C4 131.7(8) . . . . ?
C3A C2A C3B C4 -54.2(7) . . . . ?
C1 C2A C3B C4 81.4(5) . . . . ?
C3A C2A C3B C2B 174.1(10) . . . . ?
C1 C2A C3B C2B -50.4(6) . . . . ?
C2B C2A C3B C5B 91.1(7) . . . . ?
C3A C2A C3B C5B -94.9(7) . . . . ?
C1 C2A C3B C5B 40.7(5) . . . . ?
C5A C6A C6B C1 123.7(5) . . . . ?
C5B C6A C6B C1 120.4(6) . . . . ?
C1 C6A C6B C5B -120.4(6) . . . . ?
C5A C6A C6B C5B 3.3(6) . . . . ?
C1 C6A C6B C5A -123.7(5) . . . . ?
C5B C6A C6B C5A -3.3(6) . . . . ?
C2B C1 C6B C6A -126.9(6) . . . . ?
C2A C1 C6B C6A -78.4(8) . . . . ?
C9 C1 C6B C6A 97.1(6) . . . . ?
C6A C1 C6B C5B 83.6(8) . . . . ?
C2B C1 C6B C5B -43.3(8) . . . . ?
C2A C1 C6B C5B 5.1(10) . . . . ?
C9 C1 C6B C5B -179.3(5) . . . . ?
C6A C1 C6B C5A 46.2(6) . . . . ?
C2B C1 C6B C5A -80.7(6) . . . . ?
C2A C1 C6B C5A -32.2(8) . . . . ?
C9 C1 C6B C5A 143.3(4) . . . . ?
C5B C5A C6B C6A 174.5(11) . . . . ?
C4 C5A C6B C6A 128.4(8) . . . . ?
C5B C5A C6B C1 119.6(8) . . . . ?
C6A C5A C6B C1 -54.9(7) . . . . ?
C4 C5A C6B C1 73.5(6) . . . . ?
C6A C5A C6B C5B -174.5(11) . . . . ?
C4 C5A C6B C5B -46.1(6) . . . . ?
C6A C5A C5B C4 -122.1(6) . . . . ?
C6B C5A C5B C4 -125.2(6) . . . . ?
C6A C5A C5B C6B 3.1(6) . . . . ?
C4 C5A C5B C6B 125.2(6) . . . . ?
C4 C5A C5B C6A 122.1(6) . . . . ?
C6B C5A C5B C6A -3.1(6) . . . . ?
C6A C5A C5B C3B -88.6(6) . . . . ?
C4 C5A C5B C3B 33.5(3) . . . . ?
C6B C5A C5B C3B -91.7(5) . . . . ?
C3B C4 C5B C5A 126.3(6) . . . . ?
C3A C4 C5B C5A 77.5(7) . . . . ?
C7 C4 C5B C5A -98.5(6) . . . . ?
C3B C4 C5B C6B 49.9(8) . . . . ?
C5A C4 C5B C6B -76.4(8) . . . . ?
C3A C4 C5B C6B 1.1(10) . . . . ?
C7 C4 C5B C6B -174.9(6) . . . . ?
C3B C4 C5B C6A 81.0(6) . . . . ?
C5A C4 C5B C6A -45.3(5) . . . . ?
C3A C4 C5B C6A 32.2(7) . . . . ?
C7 C4 C5B C6A -143.8(4) . . . . ?
C5A C4 C5B C3B -126.3(6) . . . . ?
C3A C4 C5B C3B -48.8(6) . . . . ?
C7 C4 C5B C3B 135.3(6) . . . . ?
C6A C6B C5B C5A -4.6(9) . . . . ?
C1 C6B C5B C5A -75.4(9) . . . . ?
C6A C6B C5B C4 67.1(10) . . . . ?
C1 C6B C5B C4 -3.7(11) . . . . ?
C5A C6B C5B C4 71.7(8) . . . . ?
C1 C6B C5B C6A -70.8(8) . . . . ?
C5A C6B C5B C6A 4.6(9) . . . . ?
C6A C6B C5B C3B 97.8(7) . . . . ?
C1 C6B C5B C3B 27.0(7) . . . . ?
C5A C6B C5B C3B 102.5(7) . . . . ?
C6B C6A C5B C5A 174.3(11) . . . . ?
C1 C6A C5B C5A -131.4(8) . . . . ?
C6B C6A C5B C4 -126.3(9) . . . . ?
C1 C6A C5B C4 -72.0(6) . . . . ?
C5A C6A C5B C4 59.4(7) . . . . ?
C1 C6A C5B C6B 54.3(7) . . . . ?
C5A C6A C5B C6B -174.3(11) . . . . ?
C6B C6A C5B C3B -84.7(7) . . . . ?
C1 C6A C5B C3B -30.4(5) . . . . ?
C5A C6A C5B C3B 101.0(8) . . . . ?
C3A C3B C5B C5A -0.5(7) . . . . ?
C4 C3B C5B C5A -53.6(6) . . . . ?
C2B C3B C5B C5A 87.0(7) . . . . ?
C2A C3B C5B C5A 47.2(6) . . . . ?
C3A C3B C5B C4 53.2(5) . . . . ?
C2B C3B C5B C4 140.6(7) . . . . ?
C2A C3B C5B C4 100.9(5) . . . . ?
C3A C3B C5B C6B -86.9(6) . . . . ?
C4 C3B C5B C6B -140.1(7) . . . . ?
C2B C3B C5B C6B 0.5(6) . . . . ?
C2A C3B C5B C6B -39.2(5) . . . . ?
C3A C3B C5B C6A -54.5(6) . . . . ?
C4 C3B C5B C6A -107.7(6) . . . . ?
C2B C3B C5B C6A 32.9(6) . . . . ?
C2A C3B C5B C6A -6.8(5) . . . . ?
C15B C15A C15B N2 38(4) 11_655 . . . ?
C14A C15A C15B N2 125.2(11) . . . . ?
C14B C15A C15B N2 125.4(9) . . . . ?
C14B C15A C15B N2 105.1(14) 11_655 . . . ?
C15B C15A C15B C14B -87(4) 11_655 . . . ?
N2 C15A C15B C14B -125.4(9) . . . . ?
C14A C15A C15B C14B -0.1(13) . . . . ?
C14B C15A C15B C14B -20.2(15) 11_655 . . . ?
N2 C15A C15B C15B -38(4) . . . 11_655 ?
C14A C15A C15B C15B 87(4) . . . 11_655 ?
C14B C15A C15B C15B 87(4) . . . 11_655 ?
C14B C15A C15B C15B 67(4) 11_655 . . 11_655 ?
C15B C15A C15B C15B 6(5) 11_655 . . 12_565 ?
N2 C15A C15B C15B -32.0(9) . . . 12_565 ?
C14A C15A C15B C15B 93.3(11) . . . 12_565 ?
C14B C15A C15B C15B 93.4(9) . . . 12_565 ?
C14B C15A C15B C15B 73.2(16) 11_655 . . 12_565 ?
C15B C15A C15B C14A -87(4) 11_655 . . . ?
N2 C15A C15B C14A -125.2(11) . . . . ?
C14B C15A C15B C14A 0.1(13) . . . . ?
C14B C15A C15B C14A -20.1(11) 11_655 . . . ?
C15A N2 C15B C15A -117.3(19) 2_655 . . . ?
C15B N2 C15B C15A -78.8(14) 2_655 . . . ?
C15B N2 C15B C15A -140.9(14) 12_565 . . . ?
C15B N2 C15B C15A -15.4(17) 11_655 . . . ?
Zn1 N2 C15B C15A 101.2(14) 1_554 . . . ?
C15A N2 C15B C14B 76.1(19) . . . . ?
C15A N2 C15B C14B -41.2(16) 2_655 . . . ?
C15B N2 C15B C14B -2.7(11) 2_655 . . . ?
C15B N2 C15B C14B -64.8(16) 12_565 . . . ?
C15B N2 C15B C14B 60.7(17) 11_655 . . . ?
Zn1 N2 C15B C14B 177.3(11) 1_554 . . . ?
C15A N2 C15B C15B 15.4(17) . . . 11_655 ?
C15A N2 C15B C15B -101.9(6) 2_655 . . 11_655 ?
C15B N2 C15B C15B -63.4(7) 2_655 . . 11_655 ?
C15B N2 C15B C15B -125.5(6) 12_565 . . 11_655 ?
Zn1 N2 C15B C15B 116.6(7) 1_554 . . 11_655 ?
C15A N2 C15B C15B 140.9(14) . . . 12_565 ?
C15A N2 C15B C15B 23.6(6) 2_655 . . 12_565 ?
C15B N2 C15B C15B 62.1(6) 2_655 . . 12_565 ?
C15B N2 C15B C15B 125.5(6) 11_655 . . 12_565 ?
Zn1 N2 C15B C15B -117.9(6) 1_554 . . 12_565 ?
C15A N2 C15B C14A 47.4(14) . . . . ?
C15A N2 C15B C14A -69.9(11) 2_655 . . . ?
C15B N2 C15B C14A -31.4(6) 2_655 . . . ?
C15B N2 C15B C14A -93.5(10) 12_565 . . . ?
C15B N2 C15B C14A 32.0(12) 11_655 . . . ?
Zn1 N2 C15B C14A 148.6(6) 1_554 . . . ?
C14B C14A C15B C15A -180(2) . . . . ?
C14B C14A C15B C15A 45(2) 11_655 . . . ?
C13 C14A C15B C15A 122.2(17) . . . . ?
C15B C14A C15B C15A 23.1(17) 11_655 . . . ?
C14B C14A C15B N2 128.0(17) . . . . ?
C14B C14A C15B N2 -7(2) 11_655 . . . ?
C13 C14A C15B N2 70.0(10) . . . . ?
C15A C14A C15B N2 -52.2(15) . . . . ?
C15B C14A C15B N2 -29.1(11) 11_655 . . . ?
C14B C14A C15B C14B -135(3) 11_655 . . . ?
C13 C14A C15B C14B -58.0(14) . . . . ?
C15A C14A C15B C14B 180(2) . . . . ?
C15B C14A C15B C14B -157.1(17) 11_655 . . . ?
C14B C14A C15B C15B 157.1(17) . . . 11_655 ?
C14B C14A C15B C15B 22.3(16) 11_655 . . 11_655 ?
C13 C14A C15B C15B 99.1(7) . . . 11_655 ?
C15A C14A C15B C15B -23.1(17) . . . 11_655 ?
C14B C14A C15B C15B 74.3(15) . . . 12_565 ?
C14B C14A C15B C15B -60.6(18) 11_655 . . 12_565 ?
C13 C14A C15B C15B 16.3(5) . . . 12_565 ?
C15A C14A C15B C15B -106.0(16) . . . 12_565 ?
C15B C14A C15B C15B -82.9(4) 11_655 . . 12_565 ?
C14B C14A C14B C13 -23(4) 11_655 . . . ?
C15A C14A C14B C13 -120.8(11) . . . . ?
C15B C14A C14B C13 -99.2(14) 11_655 . . . ?
C15B C14A C14B C13 -120.7(9) . . . . ?
C14B C14A C14B C15B 97(4) 11_655 . . . ?
C13 C14A C14B C15B 120.7(9) . . . . ?
C15A C14A C14B C15B -0.1(13) . . . . ?
C15B C14A C14B C15B 21.5(15) 11_655 . . . ?
C13 C14A C14B C14B 23(4) . . . 11_655 ?
C15A C14A C14B C14B -97(4) . . . 11_655 ?
C15B C14A C14B C14B -76(4) 11_655 . . 11_655 ?
C15B C14A C14B C14B -97(4) . . . 11_655 ?
C14B C14A C14B C15A 97(4) 11_655 . . . ?
C13 C14A C14B C15A 120.8(11) . . . . ?
C15B C14A C14B C15A 21.7(11) 11_655 . . . ?
C15B C14A C14B C15A 0.1(13) . . . . ?
C14B C14A C14B C14B 11(4) 11_655 . . 12_565 ?
C13 C14A C14B C14B 34.7(7) . . . 12_565 ?
C15A C14A C14B C14B -86.2(11) . . . 12_565 ?
C15B C14A C14B C14B -64.5(16) 11_655 . . 12_565 ?
C15B C14A C14B C14B -86.0(8) . . . 12_565 ?
C14B C13 C14B C14A 75.4(13) 2_655 . . . ?
C14B C13 C14B C14A 135.4(14) 12_565 . . . ?
C14B C13 C14B C14A 9.6(17) 11_655 . . . ?
C14A C13 C14B C14A 110.7(18) 2_655 . . . ?
C12 C13 C14B C14A -104.6(13) . . . . ?
C14B C13 C14B C15B -2.5(10) 2_655 . . . ?
C14B C13 C14B C15B 57.6(17) 12_565 . . . ?
C14B C13 C14B C15B -68.3(16) 11_655 . . . ?
C14A C13 C14B C15B -77.9(17) . . . . ?
C14A C13 C14B C15B 32.8(17) 2_655 . . . ?
C12 C13 C14B C15B 177.5(10) . . . . ?
C14B C13 C14B C14B 65.8(7) 2_655 . . 11_655 ?
C14B C13 C14B C14B 125.9(6) 12_565 . . 11_655 ?
C14A C13 C14B C14B -9.6(17) . . . 11_655 ?
C14A C13 C14B C14B 101.1(5) 2_655 . . 11_655 ?
C12 C13 C14B C14B -114.2(7) . . . 11_655 ?
C14B C13 C14B C15A 26.9(7) 2_655 . . . ?
C14B C13 C14B C15A 86.9(12) 12_565 . . . ?
C14B C13 C14B C15A -38.9(12) 11_655 . . . ?
C14A C13 C14B C15A -48.5(14) . . . . ?
C14A C13 C14B C15A 62.2(12) 2_655 . . . ?
C12 C13 C14B C15A -153.1(7) . . . . ?
C14B C13 C14B C14B -60.0(8) 2_655 . . 12_565 ?
C14B C13 C14B C14B -125.9(6) 11_655 . . 12_565 ?
C14A C13 C14B C14B -135.4(14) . . . 12_565 ?
C14A C13 C14B C14B -24.8(5) 2_655 . . 12_565 ?
C12 C13 C14B C14B 120.0(8) . . . 12_565 ?
C15A C15B C14B C14A 0(2) . . . . ?
N2 C15B C14B C14A -64(2) . . . . ?
C15B C15B C14B C14A -19.9(15) 11_655 . . . ?
C15B C15B C14B C14A -109.8(15) 12_565 . . . ?
C15A C15B C14B C13 70(2) . . . . ?
N2 C15B C14B C13 5(2) . . . . ?
C15B C15B C14B C13 49.8(13) 11_655 . . . ?
C15B C15B C14B C13 -40.2(13) 12_565 . . . ?
C14A C15B C14B C13 69.7(15) . . . . ?
C15A C15B C14B C14B 20.1(15) . . . 11_655 ?
N2 C15B C14B C14B -44.4(13) . . . 11_655 ?
C15B C15B C14B C14B 0.001(2) 11_655 . . 11_655 ?
C15B C15B C14B C14B -89.98(4) 12_565 . . 11_655 ?
C14A C15B C14B C14B 19.9(15) . . . 11_655 ?
N2 C15B C14B C15A -64.4(15) . . . . ?
C15B C15B C14B C15A -20.1(15) 11_655 . . . ?
C15B C15B C14B C15A -110.0(15) 12_565 . . . ?
C14A C15B C14B C15A 0(2) . . . . ?
C15A C15B C14B C14B 110.0(15) . . . 12_565 ?
N2 C15B C14B C14B 45.6(12) . . . 12_565 ?
C15B C15B C14B C14B 89.99(4) 11_655 . . 12_565 ?
C15B C15B C14B C14B 0.002(3) 12_565 . . 12_565 ?
C14A C15B C14B C14B 109.8(15) . . . 12_565 ?
C15B C15A C14B C14A -180(3) . . . . ?
C15B C15A C14B C14A -44(2) 11_655 . . . ?
N2 C15A C14B C14A -123.5(17) . . . . ?
C14B C15A C14B C14A -22.6(17) 11_655 . . . ?
C15B C15A C14B C13 -121.3(18) . . . . ?
C15B C15A C14B C13 15(2) 11_655 . . . ?
N2 C15A C14B C13 -65.1(11) . . . . ?
C14A C15A C14B C13 58.4(15) . . . . ?
C14B C15A C14B C13 35.8(12) 11_655 . . . ?
C15B C15A C14B C15B 136(3) 11_655 . . . ?
N2 C15A C14B C15B 56.3(14) . . . . ?
C14A C15A C14B C15B 180(3) . . . . ?
C14B C15A C14B C15B 157.1(17) 11_655 . . . ?
C15B C15A C14B C14B -157.1(17) . . . 11_655 ?
C15B C15A C14B C14B -21.0(16) 11_655 . . 11_655 ?
N2 C15A C14B C14B -100.9(7) . . . 11_655 ?
C14A C15A C14B C14B 22.6(17) . . . 11_655 ?
C15B C15A C14B C14B -71.1(15) . . . 12_565 ?
C15B C15A C14B C14B 65.1(19) 11_655 . . 12_565 ?
N2 C15A C14B C14B -14.8(6) . . . 12_565 ?
C14A C15A C14B C14B 108.7(16) . . . 12_565 ?
C14B C15A C14B C14B 86.1(4) 11_655 . . 12_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.38
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.830
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.158
_database_code_depnum_ccdc_archive 'CCDC 986374'
#######################################################################
#
#                 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_e:\reddy\red-15\h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H13 Co N O4'
_chemical_formula_sum            'C22 H13 Co N O4'
_chemical_formula_weight         417.18

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           Orthorhombic
_symmetry_space_group_name_H-M   Imma

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

_cell_length_a                   31.02(5)
_cell_length_b                   11.74(2)
_cell_length_c                   13.91(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5066(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    33881
_cell_measurement_theta_min      2.4118
_cell_measurement_theta_max      27.4719

_exptl_crystal_description       Prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8823
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33881
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.34
_reflns_number_total             2494
_reflns_number_gt                2210
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1588P)²+40.8245P] 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         2494
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Co1 Co 0.5000 0.2500 0.30927(8) 0.0158(4) Uani 1 4 d S . .
Co2 Co 0.5000 0.2500 0.11337(8) 0.0153(4) Uani 1 4 d S . .
O1 O 0.45491(16) 0.1286(5) 0.2916(3) 0.0589(15) Uani 1 1 d . . .
O2 O 0.45330(12) 0.1289(4) 0.1326(3) 0.0390(10) Uani 1 1 d . . .
N1 N 0.5000 0.2500 -0.0348(5) 0.0205(16) Uani 1 4 d S . .
N2 N 0.5000 0.2500 -0.5416(6) 0.0279(18) Uani 1 4 d S . .
C1 C 0.32906(15) -0.1221(4) 0.2289(5) 0.0365(13) Uani 1 1 d . . .
C4 C 0.40172(16) 0.0191(5) 0.2166(4) 0.0306(12) Uani 1 1 d . . .
C7 C 0.28894(15) -0.1899(4) 0.2378(5) 0.0378(14) Uani 1 1 d . . .
C8 C 0.2500 -0.1338(6) 0.2500 0.050(3) Uani 1 2 d S . .
H8 H 0.2500 -0.0546 0.2500 0.060 Uiso 1 2 calc SR . .
C9 C 0.43932(15) 0.0980(4) 0.2122(3) 0.0266(11) Uani 1 1 d . . .
C10 C 0.5000 0.3460(7) -0.0840(6) 0.046(2) Uani 1 2 d S . .
H10 H 0.5000 0.4140 -0.0497 0.055 Uiso 1 2 calc SR . .
C11 C 0.5000 0.3522(7) -0.1827(6) 0.043(2) Uani 1 2 d S . .
H11 H 0.5000 0.4220 -0.2144 0.051 Uiso 1 2 calc SR . .
C12 C 0.5000 0.2500 -0.2337(8) 0.029(2) Uani 1 4 d S . .
C13 C 0.5000 0.2500 -0.3417(6) 0.0223(19) Uani 1 4 d S . .
C14 C 0.4828(6) 0.1638(12) -0.3932(8) 0.082(8) Uani 0.50 1 d P . .
C15 C 0.4830(5) 0.1677(12) -0.4946(8) 0.074(5) Uani 0.50 1 d P . .
C2A C 0.3543(4) -0.1201(12) 0.1498(9) 0.040(3) Uani 0.50 1 d P . .
C3A C 0.3902(4) -0.0497(13) 0.1422(9) 0.041(3) Uani 0.50 1 d P . .
C5A C 0.3599(4) -0.1249(12) 0.2965(9) 0.046(3) Uani 0.50 1 d P . .
C6A C 0.3955(4) -0.0544(13) 0.2929(9) 0.044(3) Uani 0.50 1 d P . .
C2B C 0.3357(4) -0.0500(12) 0.1473(10) 0.047(3) Uani 0.50 1 d P . .
C3B C 0.3730(4) 0.0161(13) 0.1393(10) 0.045(3) Uani 0.50 1 d P . .
C5B C 0.3412(4) -0.0513(13) 0.3112(10) 0.050(3) Uani 0.50 1 d P . .
C6B C 0.3767(5) 0.0193(14) 0.3042(10) 0.050(3) Uani 0.50 1 d P . .


_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
Co1 O1 2.012(5) . ?
Co1 O1 2.012(5) 2_655 ?
Co1 O1 2.012(5) 12_565 ?
Co1 O1 2.012(5) 11_655 ?
Co1 N2 2.073(9) 1_556 ?
Co1 Co2 2.724(5) . ?
Co2 O2 2.047(4) 2_655 ?
Co2 O2 2.047(4) 12_565 ?
Co2 O2 2.047(4) 11_655 ?
Co2 O2 2.047(4) . ?
Co2 N1 2.060(8) . ?
O1 C9 1.258(6) . ?
O2 C9 1.243(6) . ?
N1 C10 1.319(9) . ?
N1 C10 1.319(9) 2_655 ?
N2 C15 1.281(13) . ?
N2 C15 1.281(13) 11_655 ?
N2 C15 1.281(13) 2_655 ?
N2 C15 1.281(13) 12_565 ?
N2 Co1 2.073(9) 1_554 ?
C1 C5A 1.341(14) . ?
C1 C2A 1.350(13) . ?
C1 C2B 1.431(14) . ?
C1 C5B 1.463(14) . ?
C1 C7 1.483(7) . ?
C4 C3A 1.360(13) . ?
C4 C6A 1.381(13) . ?
C4 C3B 1.397(13) . ?
C4 C6B 1.444(14) . ?
C4 C9 1.491(7) . ?
C7 C8 1.387(6) . ?
C7 C7 1.410(10) 12 ?
C8 C7 1.387(6) 8_545 ?
C8 H8 0.9300 . ?
C10 C11 1.375(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(11) . ?
C11 H11 0.9300 . ?
C12 C11 1.394(11) 2_655 ?
C12 C13 1.503(15) . ?
C13 C14 1.350(14) . ?
C13 C14 1.350(14) 2_655 ?
C13 C14 1.350(14) 12_565 ?
C13 C14 1.350(14) 11_655 ?
C14 C14 1.07(4) 11_655 ?
C14 C15 1.411(16) . ?
C14 C15 1.767(19) 11_655 ?
C14 C14 2.02(3) 12_565 ?
C15 C15 1.06(3) 11_655 ?
C15 C14 1.767(19) 11_655 ?
C15 C15 1.93(3) 12_565 ?
C2A C2B 1.005(17) . ?
C2A C3A 1.392(16) . ?
C2A C3B 1.708(18) . ?
C3A C3B 0.940(17) . ?
C3A C2B 1.692(18) . ?
C5A C5B 1.061(19) . ?
C5A C6A 1.383(17) . ?
C5A C6B 1.78(2) . ?
C6A C6B 1.06(2) . ?
C6A C5B 1.706(18) . ?
C2B C3B 1.397(15) . ?
C5B C6B 1.382(17) . ?

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 Co1 O1 166.0(2) . 2_655 ?
O1 Co1 O1 90.2(4) . 12_565 ?
O1 Co1 O1 88.1(4) 2_655 12_565 ?
O1 Co1 O1 88.1(4) . 11_655 ?
O1 Co1 O1 90.2(4) 2_655 11_655 ?
O1 Co1 O1 166.0(2) 12_565 11_655 ?
O1 Co1 N2 97.00(12) . 1_556 ?
O1 Co1 N2 97.00(12) 2_655 1_556 ?
O1 Co1 N2 97.00(12) 12_565 1_556 ?
O1 Co1 N2 97.00(12) 11_655 1_556 ?
O1 Co1 Co2 83.00(12) . . ?
O1 Co1 Co2 83.00(12) 2_655 . ?
O1 Co1 Co2 83.00(12) 12_565 . ?
O1 Co1 Co2 83.00(12) 11_655 . ?
N2 Co1 Co2 180.0 1_556 . ?
O2 Co2 O2 90.1(3) 2_655 12_565 ?
O2 Co2 O2 88.0(3) 2_655 11_655 ?
O2 Co2 O2 165.0(2) 12_565 11_655 ?
O2 Co2 O2 165.0(2) 2_655 . ?
O2 Co2 O2 88.0(3) 12_565 . ?
O2 Co2 O2 90.1(3) 11_655 . ?
O2 Co2 N1 97.50(11) 2_655 . ?
O2 Co2 N1 97.50(11) 12_565 . ?
O2 Co2 N1 97.50(11) 11_655 . ?
O2 Co2 N1 97.50(11) . . ?
O2 Co2 Co1 82.50(11) 2_655 . ?
O2 Co2 Co1 82.50(11) 12_565 . ?
O2 Co2 Co1 82.50(11) 11_655 . ?
O2 Co2 Co1 82.50(11) . . ?
N1 Co2 Co1 180.0 . . ?
C9 O1 Co1 125.2(4) . . ?
C9 O2 Co2 124.5(3) . . ?
C10 N1 C10 117.4(9) . 2_655 ?
C10 N1 Co2 121.3(4) . . ?
C10 N1 Co2 121.3(4) 2_655 . ?
C15 N2 C15 48.7(15) . 11_655 ?
C15 N2 C15 118.6(12) . 2_655 ?
C15 N2 C15 98.0(14) 11_655 2_655 ?
C15 N2 C15 98.0(14) . 12_565 ?
C15 N2 C15 118.6(12) 11_655 12_565 ?
C15 N2 C15 48.7(15) 2_655 12_565 ?
C15 N2 Co1 120.7(6) . 1_554 ?
C15 N2 Co1 120.7(6) 11_655 1_554 ?
C15 N2 Co1 120.7(6) 2_655 1_554 ?
C15 N2 Co1 120.7(6) 12_565 1_554 ?
C5A C1 C2A 99.1(9) . . ?
C5A C1 C2B 117.9(8) . . ?
C2A C1 C2B 42.2(8) . . ?
C5A C1 C5B 44.2(8) . . ?
C2A C1 C5B 118.6(7) . . ?
C2B C1 C5B 104.3(9) . . ?
C5A C1 C7 121.8(7) . . ?
C2A C1 C7 124.4(7) . . ?
C2B C1 C7 120.4(7) . . ?
C5B C1 C7 117.1(7) . . ?
C3A C4 C6A 100.2(9) . . ?
C3A C4 C3B 39.9(8) . . ?
C6A C4 C3B 119.2(8) . . ?
C3A C4 C6B 120.1(8) . . ?
C6A C4 C6B 43.8(8) . . ?
C3B C4 C6B 107.8(10) . . ?
C3A C4 C9 122.9(6) . . ?
C6A C4 C9 121.9(6) . . ?
C3B C4 C9 118.8(6) . . ?
C6B C4 C9 117.0(6) . . ?
C8 C7 C7 118.4(3) . 12 ?
C8 C7 C1 119.1(5) . . ?
C7 C7 C1 122.5(3) 12 . ?
C7 C8 C7 123.2(7) . 8_545 ?
C7 C8 H8 118.4 . . ?
C7 C8 H8 118.4 8_545 . ?
O2 C9 O1 124.4(5) . . ?
O2 C9 C4 119.4(4) . . ?
O1 C9 C4 116.2(4) . . ?
N1 C10 C11 124.3(8) . . ?
N1 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C12 117.5(8) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C12 C11 118.9(10) . 2_655 ?
C11 C12 C13 120.5(5) . . ?
C11 C12 C13 120.5(5) 2_655 . ?
C14 C13 C14 116.0(12) . 2_655 ?
C14 C13 C14 97.1(14) . 12_565 ?
C14 C13 C14 46.6(17) 2_655 12_565 ?
C14 C13 C14 46.6(17) . 11_655 ?
C14 C13 C14 97.1(14) 2_655 11_655 ?
C14 C13 C14 116.0(12) 12_565 11_655 ?
C14 C13 C12 122.0(6) . . ?
C14 C13 C12 122.0(6) 2_655 . ?
C14 C13 C12 122.0(6) 12_565 . ?
C14 C13 C12 122.0(6) 11_655 . ?
C14 C14 C13 66.7(8) 11_655 . ?
C14 C14 C15 89.7(10) 11_655 . ?
C13 C14 C15 120.3(11) . . ?
C14 C14 C15 53.0(7) 11_655 11_655 ?
C13 C14 C15 99.5(10) . 11_655 ?
C15 C14 C15 36.7(10) . 11_655 ?
C14 C14 C14 90.002(4) 11_655 12_565 ?
C13 C14 C14 41.4(7) . 12_565 ?
C15 C14 C14 88.1(9) . 12_565 ?
C15 C14 C14 88.5(7) 11_655 12_565 ?
C15 C15 N2 65.6(7) 11_655 . ?
C15 C15 C14 90.3(10) 11_655 . ?
N2 C15 C14 122.4(11) . . ?
C15 C15 C14 53.0(7) 11_655 11_655 ?
N2 C15 C14 100.3(10) . 11_655 ?
C14 C15 C14 37.2(13) . 11_655 ?
C15 C15 C15 90.000(4) 11_655 12_565 ?
N2 C15 C15 41.0(7) . 12_565 ?
C14 C15 C15 91.9(9) . 12_565 ?
C14 C15 C15 91.5(7) 11_655 12_565 ?
C2B C2A C1 73.2(11) . . ?
C2B C2A C3A 88.3(13) . . ?
C1 C2A C3A 122.5(10) . . ?
C2B C2A C3B 54.9(10) . . ?
C1 C2A C3B 106.5(10) . . ?
C3A C2A C3B 33.4(7) . . ?
C3B C3A C4 72.2(12) . . ?
C3B C3A C2A 92.1(13) . . ?
C4 C3A C2A 120.3(10) . . ?
C3B C3A C2B 55.7(11) . . ?
C4 C3A C2B 103.4(10) . . ?
C2A C3A C2B 36.4(7) . . ?
C5B C5A C1 74.0(11) . . ?
C5B C5A C6A 87.5(13) . . ?
C1 C5A C6A 122.0(10) . . ?
C5B C5A C6B 51.1(10) . . ?
C1 C5A C6B 103.2(10) . . ?
C6A C5A C6B 36.5(8) . . ?
C6B C6A C4 71.3(11) . . ?
C6B C6A C5A 92.4(13) . . ?
C4 C6A C5A 120.9(10) . . ?
C6B C6A C5B 54.1(10) . . ?
C4 C6A C5B 103.8(10) . . ?
C5A C6A C5B 38.4(8) . . ?
C2A C2B C3B 89.1(13) . . ?
C2A C2B C1 64.5(10) . . ?
C3B C2B C1 120.8(11) . . ?
C2A C2B C3A 55.3(10) . . ?
C3B C2B C3A 33.8(7) . . ?
C1 C2B C3A 100.3(10) . . ?
C3A C3B C2B 90.6(14) . . ?
C3A C3B C4 68.0(12) . . ?
C2B C3B C4 118.7(11) . . ?
C3A C3B C2A 54.5(11) . . ?
C2B C3B C2A 36.0(7) . . ?
C4 C3B C2A 100.0(10) . . ?
C5A C5B C6B 92.2(13) . . ?
C5A C5B C1 61.8(10) . . ?
C6B C5B C1 119.3(11) . . ?
C5A C5B C6A 54.1(10) . . ?
C6B C5B C6A 38.2(8) . . ?
C1 C5B C6A 97.2(9) . . ?
C6A C6B C5B 87.7(13) . . ?
C6A C6B C4 64.9(10) . . ?
C5B C6B C4 119.1(11) . . ?
C6A C6B C5A 51.1(10) . . ?
C5B C6B C5A 36.7(8) . . ?
C4 C6B C5A 96.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 Co2 O2 -178.9(2) . . . 2_655 ?
O1 Co1 Co2 O2 1.1(2) 2_655 . . 2_655 ?
O1 Co1 Co2 O2 90.0(3) 12_565 . . 2_655 ?
O1 Co1 Co2 O2 -90.0(3) 11_655 . . 2_655 ?
N2 Co1 Co2 O2 -130(11) 1_556 . . 2_655 ?
O1 Co1 Co2 O2 90.0(3) . . . 12_565 ?
O1 Co1 Co2 O2 -90.0(3) 2_655 . . 12_565 ?
O1 Co1 Co2 O2 -1.1(2) 12_565 . . 12_565 ?
O1 Co1 Co2 O2 178.9(2) 11_655 . . 12_565 ?
N2 Co1 Co2 O2 139(12) 1_556 . . 12_565 ?
O1 Co1 Co2 O2 -90.0(3) . . . 11_655 ?
O1 Co1 Co2 O2 90.0(3) 2_655 . . 11_655 ?
O1 Co1 Co2 O2 178.9(2) 12_565 . . 11_655 ?
O1 Co1 Co2 O2 -1.1(2) 11_655 . . 11_655 ?
N2 Co1 Co2 O2 -41(12) 1_556 . . 11_655 ?
O1 Co1 Co2 O2 1.1(2) . . . . ?
O1 Co1 Co2 O2 -178.9(2) 2_655 . . . ?
O1 Co1 Co2 O2 -90.0(3) 12_565 . . . ?
O1 Co1 Co2 O2 90.0(3) 11_655 . . . ?
N2 Co1 Co2 O2 50(11) 1_556 . . . ?
O1 Co1 Co2 N1 53(100) . . . . ?
O1 Co1 Co2 N1 -127(100) 2_655 . . . ?
O1 Co1 Co2 N1 -38(100) 12_565 . . . ?
O1 Co1 Co2 N1 142(100) 11_655 . . . ?
N2 Co1 Co2 N1 0(100) 1_556 . . . ?
O1 Co1 O1 C9 -5.3(5) 2_655 . . . ?
O1 Co1 O1 C9 77.7(6) 12_565 . . . ?
O1 Co1 O1 C9 -88.5(6) 11_655 . . . ?
N2 Co1 O1 C9 174.7(5) 1_556 . . . ?
Co2 Co1 O1 C9 -5.3(5) . . . . ?
O2 Co2 O2 C9 2.5(4) 2_655 . . . ?
O2 Co2 O2 C9 -80.2(5) 12_565 . . . ?
O2 Co2 O2 C9 84.9(5) 11_655 . . . ?
N1 Co2 O2 C9 -177.5(4) . . . . ?
Co1 Co2 O2 C9 2.5(4) . . . . ?
O2 Co2 N1 C10 -45.54(15) 2_655 . . . ?
O2 Co2 N1 C10 45.54(15) 12_565 . . . ?
O2 Co2 N1 C10 -134.46(15) 11_655 . . . ?
O2 Co2 N1 C10 134.46(15) . . . . ?
Co1 Co2 N1 C10 83(100) . . . . ?
O2 Co2 N1 C10 134.46(15) 2_655 . . 2_655 ?
O2 Co2 N1 C10 -134.46(15) 12_565 . . 2_655 ?
O2 Co2 N1 C10 45.54(15) 11_655 . . 2_655 ?
O2 Co2 N1 C10 -45.54(15) . . . 2_655 ?
Co1 Co2 N1 C10 -97(100) . . . 2_655 ?
C5A C1 C7 C8 113.0(10) . . . . ?
C2A C1 C7 C8 -116.5(9) . . . . ?
C2B C1 C7 C8 -66.2(10) . . . . ?
C5B C1 C7 C8 62.1(10) . . . . ?
C5A C1 C7 C7 -64.6(10) . . . 12 ?
C2A C1 C7 C7 65.8(10) . . . 12 ?
C2B C1 C7 C7 116.1(8) . . . 12 ?
C5B C1 C7 C7 -115.5(8) . . . 12 ?
C7 C7 C8 C7 0.0 12 . . 8_545 ?
C1 C7 C8 C7 -177.7(7) . . . 8_545 ?
Co2 O2 C9 O1 -7.4(9) . . . . ?
Co2 O2 C9 C4 172.9(4) . . . . ?
Co1 O1 C9 O2 9.1(10) . . . . ?
Co1 O1 C9 C4 -171.2(4) . . . . ?
C3A C4 C9 O2 21.8(11) . . . . ?
C6A C4 C9 O2 152.4(9) . . . . ?
C3B C4 C9 O2 -24.8(11) . . . . ?
C6B C4 C9 O2 -157.1(9) . . . . ?
C3A C4 C9 O1 -157.9(10) . . . . ?
C6A C4 C9 O1 -27.3(11) . . . . ?
C3B C4 C9 O1 155.5(10) . . . . ?
C6B C4 C9 O1 23.2(11) . . . . ?
C10 N1 C10 C11 0.0 2_655 . . . ?
Co2 N1 C10 C11 180.0 . . . . ?
N1 C10 C11 C12 0.000(1) . . . . ?
C10 C11 C12 C11 0.0 . . . 2_655 ?
C10 C11 C12 C13 180.0 . . . . ?
C11 C12 C13 C14 -152.2(10) . . . . ?
C11 C12 C13 C14 27.8(10) 2_655 . . . ?
C11 C12 C13 C14 27.8(10) . . . 2_655 ?
C11 C12 C13 C14 -152.2(10) 2_655 . . 2_655 ?
C11 C12 C13 C14 -27.8(10) . . . 12_565 ?
C11 C12 C13 C14 152.2(10) 2_655 . . 12_565 ?
C11 C12 C13 C14 152.2(10) . . . 11_655 ?
C11 C12 C13 C14 -27.8(10) 2_655 . . 11_655 ?
C14 C13 C14 C14 74.4(6) 2_655 . . 11_655 ?
C14 C13 C14 C14 119.2(10) 12_565 . . 11_655 ?
C12 C13 C14 C14 -105.6(6) . . . 11_655 ?
C14 C13 C14 C15 -0.7(12) 2_655 . . . ?
C14 C13 C14 C15 44(2) 12_565 . . . ?
C14 C13 C14 C15 -75.1(17) 11_655 . . . ?
C12 C13 C14 C15 179.3(12) . . . . ?
C14 C13 C14 C15 31.8(5) 2_655 . . 11_655 ?
C14 C13 C14 C15 76.7(14) 12_565 . . 11_655 ?
C14 C13 C14 C15 -42.6(10) 11_655 . . 11_655 ?
C12 C13 C14 C15 -148.2(5) . . . 11_655 ?
C14 C13 C14 C14 -44.9(13) 2_655 . . 12_565 ?
C14 C13 C14 C14 -119.2(10) 11_655 . . 12_565 ?
C12 C13 C14 C14 135.1(13) . . . 12_565 ?
C15 N2 C15 C15 -74.4(6) 2_655 . . 11_655 ?
C15 N2 C15 C15 -121.4(9) 12_565 . . 11_655 ?
Co1 N2 C15 C15 105.6(6) 1_554 . . 11_655 ?
C15 N2 C15 C14 73.6(17) 11_655 . . . ?
C15 N2 C15 C14 -0.8(13) 2_655 . . . ?
C15 N2 C15 C14 -48(2) 12_565 . . . ?
Co1 N2 C15 C14 179.2(13) 1_554 . . . ?
C15 N2 C15 C14 41.1(10) 11_655 . . 11_655 ?
C15 N2 C15 C14 -33.3(5) 2_655 . . 11_655 ?
C15 N2 C15 C14 -80.3(13) 12_565 . . 11_655 ?
Co1 N2 C15 C14 146.7(5) 1_554 . . 11_655 ?
C15 N2 C15 C15 121.4(9) 11_655 . . 12_565 ?
C15 N2 C15 C15 47.0(11) 2_655 . . 12_565 ?
Co1 N2 C15 C15 -133.0(11) 1_554 . . 12_565 ?
C14 C14 C15 C15 -0.005(2) 11_655 . . 11_655 ?
C13 C14 C15 C15 62.5(15) . . . 11_655 ?
C14 C14 C15 C15 90.01(3) 12_565 . . 11_655 ?
C14 C14 C15 N2 -60.9(14) 11_655 . . . ?
C13 C14 C15 N2 2(3) . . . . ?
C15 C14 C15 N2 -60.9(14) 11_655 . . . ?
C14 C14 C15 N2 29.1(14) 12_565 . . . ?
C13 C14 C15 C14 62.6(15) . . . 11_655 ?
C15 C14 C15 C14 0.005(4) 11_655 . . 11_655 ?
C14 C14 C15 C14 90.01(3) 12_565 . . 11_655 ?
C14 C14 C15 C15 -90.01(3) 11_655 . . 12_565 ?
C13 C14 C15 C15 -27.5(15) . . . 12_565 ?
C15 C14 C15 C15 -90.01(3) 11_655 . . 12_565 ?
C14 C14 C15 C15 0.0 12_565 . . 12_565 ?
C5A C1 C2A C2B -121.8(11) . . . . ?
C5B C1 C2A C2B -79.5(13) . . . . ?
C7 C1 C2A C2B 99.1(11) . . . . ?
C5A C1 C2A C3A -45.1(17) . . . . ?
C2B C1 C2A C3A 76.7(16) . . . . ?
C5B C1 C2A C3A -3(2) . . . . ?
C7 C1 C2A C3A 175.8(11) . . . . ?
C5A C1 C2A C3B -77.6(11) . . . . ?
C2B C1 C2A C3B 44.3(10) . . . . ?
C5B C1 C2A C3B -35.2(14) . . . . ?
C7 C1 C2A C3B 143.4(7) . . . . ?
C6A C4 C3A C3B 123.9(12) . . . . ?
C6B C4 C3A C3B 81.8(15) . . . . ?
C9 C4 C3A C3B -97.0(12) . . . . ?
C6A C4 C3A C2A 42.1(17) . . . . ?
C3B C4 C3A C2A -81.8(16) . . . . ?
C6B C4 C3A C2A 0(2) . . . . ?
C9 C4 C3A C2A -178.7(11) . . . . ?
C6A C4 C3A C2B 77.1(11) . . . . ?
C3B C4 C3A C2B -46.7(11) . . . . ?
C6B C4 C3A C2B 35.1(15) . . . . ?
C9 C4 C3A C2B -143.7(7) . . . . ?
C2B C2A C3A C3B -0.4(17) . . . . ?
C1 C2A C3A C3B -69.2(19) . . . . ?
C2B C2A C3A C4 70.1(17) . . . . ?
C1 C2A C3A C4 1(2) . . . . ?
C3B C2A C3A C4 70.5(15) . . . . ?
C1 C2A C3A C2B -68.8(14) . . . . ?
C3B C2A C3A C2B 0.4(17) . . . . ?
C2A C1 C5A C5B 122.0(11) . . . . ?
C2B C1 C5A C5B 81.7(13) . . . . ?
C7 C1 C5A C5B -97.5(10) . . . . ?
C2A C1 C5A C6A 45.4(18) . . . . ?
C2B C1 C5A C6A 5(2) . . . . ?
C5B C1 C5A C6A -76.6(16) . . . . ?
C7 C1 C5A C6A -174.1(12) . . . . ?
C2A C1 C5A C6B 79.5(11) . . . . ?
C2B C1 C5A C6B 39.3(14) . . . . ?
C5B C1 C5A C6B -42.4(10) . . . . ?
C7 C1 C5A C6B -140.0(7) . . . . ?
C3A C4 C6A C6B -123.2(11) . . . . ?
C3B C4 C6A C6B -85.7(14) . . . . ?
C9 C4 C6A C6B 97.1(10) . . . . ?
C3A C4 C6A C5A -41.9(17) . . . . ?
C3B C4 C6A C5A -4(2) . . . . ?
C6B C4 C6A C5A 81.3(16) . . . . ?
C9 C4 C6A C5A 178.4(12) . . . . ?
C3A C4 C6A C5B -79.4(11) . . . . ?
C3B C4 C6A C5B -41.9(15) . . . . ?
C6B C4 C6A C5B 43.8(10) . . . . ?
C9 C4 C6A C5B 140.9(7) . . . . ?
C5B C5A C6A C6B -2.6(15) . . . . ?
C1 C5A C6A C6B 66.8(18) . . . . ?
C5B C5A C6A C4 -72.1(18) . . . . ?
C1 C5A C6A C4 -3(2) . . . . ?
C6B C5A C6A C4 -69.5(14) . . . . ?
C1 C5A C6A C5B 69.4(15) . . . . ?
C6B C5A C6A C5B 2.6(15) . . . . ?
C1 C2A C2B C3B 125.1(10) . . . . ?
C3A C2A C2B C3B 0.3(11) . . . . ?
C3A C2A C2B C1 -124.8(9) . . . . ?
C3B C2A C2B C1 -125.1(10) . . . . ?
C1 C2A C2B C3A 124.8(9) . . . . ?
C3B C2A C2B C3A -0.3(11) . . . . ?
C5A C1 C2B C2A 71.6(14) . . . . ?
C5B C1 C2B C2A 117.0(11) . . . . ?
C7 C1 C2B C2A -109.1(10) . . . . ?
C5A C1 C2B C3B -1(2) . . . . ?
C2A C1 C2B C3B -72.3(15) . . . . ?
C5B C1 C2B C3B 44.7(17) . . . . ?
C7 C1 C2B C3B 178.6(12) . . . . ?
C5A C1 C2B C3A 28.2(14) . . . . ?
C2A C1 C2B C3A -43.4(9) . . . . ?
C5B C1 C2B C3A 73.6(11) . . . . ?
C7 C1 C2B C3A -152.5(7) . . . . ?
C3B C3A C2B C2A 179(2) . . . . ?
C4 C3A C2B C2A -123.4(15) . . . . ?
C4 C3A C2B C3B 57.1(13) . . . . ?
C2A C3A C2B C3B -179(2) . . . . ?
C3B C3A C2B C1 -131.6(16) . . . . ?
C4 C3A C2B C1 -74.5(12) . . . . ?
C2A C3A C2B C1 48.9(11) . . . . ?
C4 C3A C3B C2B -120.9(10) . . . . ?
C2A C3A C3B C2B 0.3(12) . . . . ?
C2A C3A C3B C4 121.2(10) . . . . ?
C2B C3A C3B C4 120.9(10) . . . . ?
C4 C3A C3B C2A -121.2(10) . . . . ?
C2B C3A C3B C2A -0.3(12) . . . . ?
C2A C2B C3B C3A -0.4(17) . . . . ?
C1 C2B C3B C3A 58.9(19) . . . . ?
C2A C2B C3B C4 -65.4(18) . . . . ?
C1 C2B C3B C4 -6(2) . . . . ?
C3A C2B C3B C4 -65.0(14) . . . . ?
C1 C2B C3B C2A 59.3(13) . . . . ?
C3A C2B C3B C2A 0.4(17) . . . . ?
C6A C4 C3B C3A -69.4(15) . . . . ?
C6B C4 C3B C3A -115.9(13) . . . . ?
C9 C4 C3B C3A 107.9(11) . . . . ?
C3A C4 C3B C2B 77.9(16) . . . . ?
C6A C4 C3B C2B 9(2) . . . . ?
C6B C4 C3B C2B -38.0(19) . . . . ?
C9 C4 C3B C2B -174.2(12) . . . . ?
C3A C4 C3B C2A 45.0(10) . . . . ?
C6A C4 C3B C2A -24.4(14) . . . . ?
C6B C4 C3B C2A -70.9(12) . . . . ?
C9 C4 C3B C2A 152.9(6) . . . . ?
C2B C2A C3B C3A 179(2) . . . . ?
C1 C2A C3B C3A 124.7(16) . . . . ?
C1 C2A C3B C2B -54.8(13) . . . . ?
C3A C2A C3B C2B -179(2) . . . . ?
C2B C2A C3B C4 125.9(16) . . . . ?
C1 C2A C3B C4 71.1(11) . . . . ?
C3A C2A C3B C4 -53.6(12) . . . . ?
C1 C5A C5B C6B -122.4(11) . . . . ?
C6A C5A C5B C6B 2.0(12) . . . . ?
C6A C5A C5B C1 124.3(9) . . . . ?
C6B C5A C5B C1 122.4(11) . . . . ?
C1 C5A C5B C6A -124.3(9) . . . . ?
C6B C5A C5B C6A -2.0(12) . . . . ?
C2A C1 C5B C5A -72.5(13) . . . . ?
C2B C1 C5B C5A -115.5(11) . . . . ?
C7 C1 C5B C5A 108.8(10) . . . . ?
C5A C1 C5B C6B 75.5(15) . . . . ?
C2A C1 C5B C6B 3(2) . . . . ?
C2B C1 C5B C6B -40.0(18) . . . . ?
C7 C1 C5B C6B -175.7(13) . . . . ?
C5A C1 C5B C6A 42.4(9) . . . . ?
C2A C1 C5B C6A -30.1(14) . . . . ?
C2B C1 C5B C6A -73.1(11) . . . . ?
C7 C1 C5B C6A 151.2(7) . . . . ?
C6B C6A C5B C5A 176.8(19) . . . . ?
C4 C6A C5B C5A 122.8(15) . . . . ?
C4 C6A C5B C6B -54.1(12) . . . . ?
C5A C6A C5B C6B -176.8(19) . . . . ?
C6B C6A C5B C1 129.7(16) . . . . ?
C4 C6A C5B C1 75.6(12) . . . . ?
C5A C6A C5B C1 -47.2(10) . . . . ?
C4 C6A C6B C5B 123.8(10) . . . . ?
C5A C6A C6B C5B 2.0(12) . . . . ?
C5A C6A C6B C4 -121.9(9) . . . . ?
C5B C6A C6B C4 -123.8(10) . . . . ?
C4 C6A C6B C5A 121.9(9) . . . . ?
C5B C6A C6B C5A -2.0(12) . . . . ?
C5A C5B C6B C6A -2.6(15) . . . . ?
C1 C5B C6B C6A -61.2(18) . . . . ?
C5A C5B C6B C4 56.9(19) . . . . ?
C1 C5B C6B C4 -2(2) . . . . ?
C6A C5B C6B C4 59.5(12) . . . . ?
C1 C5B C6B C5A -58.6(12) . . . . ?
C6A C5B C6B C5A 2.6(15) . . . . ?
C3A C4 C6B C6A 72.1(14) . . . . ?
C3B C4 C6B C6A 113.9(12) . . . . ?
C9 C4 C6B C6A -109.0(10) . . . . ?
C3A C4 C6B C5B 0(2) . . . . ?
C6A C4 C6B C5B -71.9(16) . . . . ?
C3B C4 C6B C5B 42(2) . . . . ?
C9 C4 C6B C5B 179.1(13) . . . . ?
C3A C4 C6B C5A 30.4(15) . . . . ?
C6A C4 C6B C5A -41.7(9) . . . . ?
C3B C4 C6B C5A 72.2(12) . . . . ?
C9 C4 C6B C5A -150.7(6) . . . . ?
C5B C5A C6B C6A 177(2) . . . . ?
C1 C5A C6B C6A -126.8(15) . . . . ?
C1 C5A C6B C5B 56.5(13) . . . . ?
C6A C5A C6B C5B -177(2) . . . . ?
C5B C5A C6B C4 -132.6(16) . . . . ?
C1 C5A C6B C4 -76.1(11) . . . . ?
C6A C5A C6B C4 50.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         6.754
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.218
_database_code_depnum_ccdc_archive 'CCDC 986375'
#######################################################################
#
#                 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_e:\reddy\red-20\r

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H26 Co2 N4 O8'
_chemical_formula_weight         856.52

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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                   11.761(5)
_cell_length_b                   15.417(6)
_cell_length_c                   15.705(6)
_cell_angle_alpha                98.664(6)
_cell_angle_beta                 103.082(6)
_cell_angle_gamma                90.032(6)
_cell_volume                     2740.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36659
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.23
_reflns_number_total             9699
_reflns_number_gt                6312
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1601P)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         9699
_refine_ls_number_parameters     533
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.381
_refine_ls_shift/su_mean         0.004

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
Co1 Co -0.24104(4) 0.50945(3) 0.38390(3) 0.02072(11) Uani 1 1 d . . .
Co2 Co -0.28646(4) 0.48008(3) 0.20290(3) 0.02206(12) Uani 1 1 d . . .
O1 O -0.1222(2) 0.41702(17) 0.37085(17) 0.0376(7) Uani 1 1 d . . .
O4 O 0.6025(2) -0.42107(16) 0.21549(17) 0.0382(7) Uani 1 1 d . . .
O7 O -0.1287(2) -0.39207(17) 0.38794(18) 0.0431(7) Uani 1 1 d . . .
O6 O 0.5919(2) 0.38598(17) 0.19737(18) 0.0411(7) Uani 1 1 d . . .
O2 O -0.1629(2) 0.39014(16) 0.22334(17) 0.0397(7) Uani 1 1 d . . .
O5 O 0.6325(2) 0.41057(17) 0.34459(18) 0.0432(8) Uani 1 1 d . . .
O8 O -0.1535(2) -0.42605(16) 0.24313(18) 0.0411(7) Uani 1 1 d . . .
O3 O 0.6248(2) -0.40830(18) 0.36144(18) 0.0435(7) Uani 1 1 d . . .
N3 N -0.2307(4) 0.4792(4) 0.7857(4) 0.119(2) Uani 1 1 d D . .
N4 N -0.3098(5) 0.5102(4) 0.7999(4) 0.114(2) Uani 1 1 d D . .
N1 N -0.2374(3) 0.50492(19) 0.51470(17) 0.0326(8) Uani 1 1 d D . .
N2 N -0.2909(3) 0.4827(2) 1.07262(18) 0.0474(10) Uani 1 1 d DU . .
C33 C 0.5816(3) -0.3878(2) 0.2866(3) 0.0329(9) Uani 1 1 d . . .
C6 C 0.1276(3) -0.0019(2) 0.3093(3) 0.0350(10) Uani 1 1 d . . .
H6 H 0.0521 0.0009 0.3216 0.042 Uiso 1 1 calc R . .
C25 C 0.1104(3) -0.1617(2) 0.3070(3) 0.0384(10) Uani 1 1 d . . .
C5 C 0.1777(3) -0.0834(2) 0.3016(3) 0.0316(9) Uani 1 1 d . . .
C7 C 0.1144(3) 0.1559(2) 0.3024(3) 0.0347(10) Uani 1 1 d . . .
C31 C -0.1106(3) 0.3751(2) 0.2983(2) 0.0307(9) Uani 1 1 d . . .
C34 C -0.1097(3) -0.3807(2) 0.3161(3) 0.0353(10) Uani 1 1 d . . .
C20 C 0.4026(4) -0.1978(3) 0.2101(3) 0.0541(12) Uani 1 1 d . . .
H20 H 0.3888 -0.1672 0.1607 0.065 Uiso 1 1 calc R . .
C1 C 0.1805(3) 0.0761(2) 0.3001(3) 0.0335(9) Uani 1 1 d . . .
C16 C 0.4991(3) 0.2936(2) 0.2710(3) 0.0347(10) Uani 1 1 d . . .
C2 C 0.2915(3) 0.0716(2) 0.2828(3) 0.0378(10) Uani 1 1 d . . .
C10 C -0.0274(3) 0.3009(2) 0.3019(2) 0.0324(9) Uani 1 1 d . . .
C22 C 0.4995(3) -0.3117(2) 0.2840(3) 0.0346(10) Uani 1 1 d . . .
C8 C 0.0783(4) 0.1949(3) 0.2283(3) 0.0726(15) Uani 1 1 d . . .
H8 H 0.1043 0.1731 0.1764 0.087 Uiso 1 1 calc R . .
C28 C -0.0303(3) -0.3057(2) 0.3135(3) 0.0366(10) Uani 1 1 d . . .
C4 C 0.2910(3) -0.0859(2) 0.2844(3) 0.0349(10) Uani 1 1 d . . .
C9 C 0.0041(5) 0.2658(3) 0.2273(3) 0.0847(17) Uani 1 1 d . . .
H9 H -0.0239 0.2892 0.1741 0.102 Uiso 1 1 calc R . .
C32 C 0.5815(3) 0.3690(2) 0.2717(3) 0.0320(9) Uani 1 1 d . . .
C11 C 0.0148(5) 0.2689(3) 0.3780(3) 0.0720(15) Uani 1 1 d . . .
H11 H -0.0004 0.2970 0.4322 0.086 Uiso 1 1 calc R . .
C13 C 0.3581(3) 0.1510(2) 0.2779(3) 0.0379(10) Uani 1 1 d . . .
C15 C 0.4560(4) 0.2374(3) 0.2005(3) 0.0636(14) Uani 1 1 d . . .
H15 H 0.4722 0.2477 0.1463 0.076 Uiso 1 1 calc R . .
C14 C 0.3890(5) 0.1646(3) 0.1992(3) 0.0709(16) Uani 1 1 d . . .
H14 H 0.3638 0.1240 0.1462 0.085 Uiso 1 1 calc R . .
C3 C 0.3423(3) -0.0082(2) 0.2750(3) 0.0420(11) Uani 1 1 d . . .
H3 H 0.4176 -0.0104 0.2624 0.050 Uiso 1 1 calc R . .
C19 C 0.3577(3) -0.1688(2) 0.2835(3) 0.0393(10) Uani 1 1 d . . .
C36A C -0.1465(3) 0.50086(18) 0.6710(4) 0.0543(17) Uani 0.70 1 d PD . .
C40 C -0.2908(7) 0.4916(4) 0.8974(3) 0.105(3) Uani 1 1 d DU . .
C39A C -0.3441(6) 0.5056(5) 0.5376(4) 0.0601(18) Uani 0.70 1 d PD . .
C17 C 0.4731(4) 0.2800(3) 0.3483(3) 0.0662(14) Uani 1 1 d . . .
H17 H 0.5054 0.3189 0.4013 0.079 Uiso 1 1 calc R . .
C21 C 0.4687(4) -0.2732(3) 0.2106(3) 0.0509(12) Uani 1 1 d . . .
H21 H 0.4924 -0.2978 0.1584 0.061 Uiso 1 1 calc R . .
C23 C 0.4552(4) -0.2812(3) 0.3565(3) 0.0482(11) Uani 1 1 d . . .
H23 H 0.4736 -0.3093 0.4074 0.058 Uiso 1 1 calc R . .
C18 C 0.4006(5) 0.2106(3) 0.3506(4) 0.0774(17) Uani 1 1 d . . .
H18 H 0.3801 0.2046 0.4046 0.093 Uiso 1 1 calc R . .
C35A C -0.1515(3) 0.49920(17) 0.5726(4) 0.0571(17) Uani 0.70 1 d PD . .
C26 C 0.0929(4) -0.2344(3) 0.2424(3) 0.0517(12) Uani 1 1 d . . .
H26 H 0.1323 -0.2362 0.1957 0.062 Uiso 1 1 calc R . .
C29 C -0.0104(4) -0.2361(3) 0.3812(3) 0.0515(12) Uani 1 1 d . . .
H29 H -0.0438 -0.2373 0.4307 0.062 Uiso 1 1 calc R . .
C24 C 0.3846(4) -0.2102(3) 0.3554(3) 0.0513(12) Uani 1 1 d . . .
H24 H 0.3542 -0.1900 0.4057 0.062 Uiso 1 1 calc R . .
C12 C 0.0813(5) 0.1936(3) 0.3755(3) 0.0825(17) Uani 1 1 d . . .
H12 H 0.1041 0.1680 0.4279 0.099 Uiso 1 1 calc R . .
C44 C -0.3575(7) 0.5343(6) 0.9333(4) 0.150(3) Uani 1 1 d DU . .
H44 H -0.4128 0.5702 0.9024 0.180 Uiso 1 1 calc R . .
C37 C -0.2529(4) 0.4965(3) 0.6869(3) 0.0587(14) Uani 1 1 d D . .
C30 C 0.0578(4) -0.1640(3) 0.3782(3) 0.0540(13) Uani 1 1 d . . .
H30 H 0.0690 -0.1156 0.4248 0.065 Uiso 1 1 calc R . .
C27 C 0.0218(4) -0.3035(3) 0.2424(3) 0.0534(13) Uani 1 1 d . . .
H27 H 0.0075 -0.3504 0.1942 0.064 Uiso 1 1 calc R . .
C41 C -0.2271(7) 0.4329(5) 0.9416(4) 0.155(3) Uani 1 1 d DU . .
H41 H -0.1764 0.3961 0.9143 0.186 Uiso 1 1 calc R . .
C43 C -0.3495(5) 0.5285(4) 1.0267(3) 0.076(2) Uani 1.000(12) 1 d DU . .
H43 H -0.3980 0.5668 1.0547 0.092 Uiso 1 1 calc R . .
C38A C -0.3468(3) 0.5103(2) 0.6278(4) 0.073(2) Uani 0.70 1 d PD . .
C42 C -0.2358(3) 0.4263(2) 1.0272(3) 0.113(2) Uani 1 1 d DU . .
H42 H -0.2002 0.3787 1.0539 0.135 Uiso 1 1 calc R . .
C38B C -0.2827(3) 0.5658(2) 0.6514(3) 0.073(2) Uani 0.30 1 d PRDU . .
C39B C -0.2697(12) 0.5778(8) 0.5666(6) 0.0601(18) Uani 0.30 1 d PDU . .
C36B C -0.1991(5) 0.4395(3) 0.6446(5) 0.0543(17) Uani 0.30 1 d PDU . .
C35B C -0.1998(5) 0.4356(2) 0.5561(6) 0.0571(17) Uani 0.30 1 d PDU . .


_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
Co1 O7 1.997(3) 1_565 ?
Co1 O1 2.018(3) . ?
Co1 O3 2.027(3) 1_465 ?
Co1 O5 2.053(3) 1_455 ?
Co1 N1 2.057(3) . ?
Co1 Co2 2.7378(12) . ?
Co2 O6 2.016(3) 1_455 ?
Co2 O2 2.016(3) . ?
Co2 O4 2.024(3) 1_465 ?
Co2 N2 2.041(3) 1_554 ?
Co2 O8 2.053(2) 1_565 ?
O1 C31 1.258(4) . ?
O4 C33 1.234(5) . ?
O4 Co2 2.024(3) 1_645 ?
O7 C34 1.236(5) . ?
O7 Co1 1.997(3) 1_545 ?
O6 C32 1.265(5) . ?
O6 Co2 2.016(3) 1_655 ?
O2 C31 1.254(4) . ?
O5 C32 1.245(4) . ?
O5 Co1 2.053(3) 1_655 ?
O8 C34 1.249(4) . ?
O8 Co2 2.053(2) 1_545 ?
O3 C33 1.258(5) . ?
O3 Co1 2.027(3) 1_645 ?
N3 N4 1.098(6) . ?
N3 C37 1.577(7) . ?
N4 C40 1.566(8) . ?
N1 C35A 1.210(5) . ?
N1 C35B 1.357(7) . ?
N1 C39A 1.382(7) . ?
N1 C39B 1.391(11) . ?
N2 C43 1.194(6) . ?
N2 C42 1.306(5) . ?
N2 Co2 2.041(3) 1_556 ?
C33 C22 1.519(5) . ?
C6 C5 1.388(5) . ?
C6 C1 1.396(5) . ?
C6 H6 0.9500 . ?
C25 C26 1.374(6) . ?
C25 C30 1.400(6) . ?
C25 C5 1.468(5) . ?
C5 C4 1.417(5) . ?
C7 C12 1.344(6) . ?
C7 C8 1.372(6) . ?
C7 C1 1.455(5) . ?
C31 C10 1.505(5) . ?
C34 C28 1.497(5) . ?
C20 C19 1.389(6) . ?
C20 C21 1.399(6) . ?
C20 H20 0.9500 . ?
C1 C2 1.393(5) . ?
C16 C15 1.299(6) . ?
C16 C17 1.362(6) . ?
C16 C32 1.511(5) . ?
C2 C3 1.369(5) . ?
C2 C13 1.473(5) . ?
C10 C9 1.345(6) . ?
C10 C11 1.351(6) . ?
C22 C21 1.353(6) . ?
C22 C23 1.377(6) . ?
C8 C9 1.400(6) . ?
C8 H8 0.9500 . ?
C28 C29 1.371(6) . ?
C28 C27 1.394(6) . ?
C4 C3 1.382(5) . ?
C4 C19 1.500(5) . ?
C9 H9 0.9500 . ?
C11 C12 1.401(7) . ?
C11 H11 0.9500 . ?
C13 C18 1.351(6) . ?
C13 C14 1.410(6) . ?
C15 C14 1.365(6) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C19 C24 1.357(6) . ?
C36A C36B 1.102(2) . ?
C36A C37 1.334(6) . ?
C36A C35A 1.529(8) . ?
C36A C38B 1.880(6) . ?
C36A C35B 1.898(9) . ?
C40 C44 1.207(10) . ?
C40 C41 1.349(9) . ?
C39A C39B 1.370(14) . ?
C39A C38A 1.415(8) . ?
C39A C38B 1.868(7) . ?
C39A C35B 2.001(9) . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C35A C35B 1.099(2) . ?
C35A C36B 1.742(9) . ?
C35A C39B 1.840(13) . ?
C26 C27 1.354(6) . ?
C26 H26 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C12 H12 0.9500 . ?
C44 C43 1.463(8) . ?
C44 H44 0.9500 . ?
C37 C36B 1.278(8) . ?
C37 C38B 1.291(6) . ?
C37 C38A 1.312(6) . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C41 C42 1.391(7) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C38A C38B 1.103(2) . ?
C38A C39B 1.878(13) . ?
C42 H42 0.9500 . ?
C38B C39B 1.413(10) . ?
C36B C35B 1.380(10) . ?

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
O7 Co1 O1 93.24(11) 1_565 . ?
O7 Co1 O3 89.79(12) 1_565 1_465 ?
O1 Co1 O3 164.53(11) . 1_465 ?
O7 Co1 O5 164.76(11) 1_565 1_455 ?
O1 Co1 O5 87.69(11) . 1_455 ?
O3 Co1 O5 85.47(11) 1_465 1_455 ?
O7 Co1 N1 104.14(11) 1_565 . ?
O1 Co1 N1 96.51(12) . . ?
O3 Co1 N1 97.44(12) 1_465 . ?
O5 Co1 N1 90.85(11) 1_455 . ?
O7 Co1 Co2 90.64(8) 1_565 . ?
O1 Co1 Co2 82.39(7) . . ?
O3 Co1 Co2 82.41(8) 1_465 . ?
O5 Co1 Co2 74.40(8) 1_455 . ?
N1 Co1 Co2 165.23(8) . . ?
O6 Co2 O2 88.74(11) 1_455 . ?
O6 Co2 O4 93.62(11) 1_455 1_465 ?
O2 Co2 O4 165.68(11) . 1_465 ?
O6 Co2 N2 102.85(12) 1_455 1_554 ?
O2 Co2 N2 97.56(13) . 1_554 ?
O4 Co2 N2 95.68(13) 1_465 1_554 ?
O6 Co2 O8 165.02(11) 1_455 1_565 ?
O2 Co2 O8 87.11(11) . 1_565 ?
O4 Co2 O8 87.01(11) 1_465 1_565 ?
N2 Co2 O8 91.96(12) 1_554 1_565 ?
O6 Co2 Co1 91.13(8) 1_455 . ?
O2 Co2 Co1 83.14(8) . . ?
O4 Co2 Co1 82.70(8) 1_465 . ?
N2 Co2 Co1 166.01(10) 1_554 . ?
O8 Co2 Co1 74.09(8) 1_565 . ?
C31 O1 Co1 124.8(2) . . ?
C33 O4 Co2 124.0(2) . 1_645 ?
C34 O7 Co1 116.0(2) . 1_545 ?
C32 O6 Co2 115.0(2) . 1_655 ?
C31 O2 Co2 124.2(2) . . ?
C32 O5 Co1 134.2(3) . 1_655 ?
C34 O8 Co2 132.9(3) . 1_545 ?
C33 O3 Co1 123.3(2) . 1_645 ?
N4 N3 C37 96.2(6) . . ?
N3 N4 C40 97.0(6) . . ?
C35A N1 C35B 50.3(2) . . ?
C35A N1 C39A 117.1(4) . . ?
C35B N1 C39A 93.9(5) . . ?
C35A N1 C39B 89.8(6) . . ?
C35B N1 C39B 116.6(6) . . ?
C39A N1 C39B 59.2(6) . . ?
C35A N1 Co1 126.4(3) . . ?
C35B N1 Co1 123.8(4) . . ?
C39A N1 Co1 116.5(3) . . ?
C39B N1 Co1 119.5(5) . . ?
C43 N2 C42 111.5(4) . . ?
C43 N2 Co2 126.1(4) . 1_556 ?
C42 N2 Co2 122.1(3) . 1_556 ?
O4 C33 O3 126.5(3) . . ?
O4 C33 C22 116.7(3) . . ?
O3 C33 C22 116.7(3) . . ?
C5 C6 C1 124.4(3) . . ?
C5 C6 H6 117.8 . . ?
C1 C6 H6 117.8 . . ?
C26 C25 C30 117.0(4) . . ?
C26 C25 C5 122.4(4) . . ?
C30 C25 C5 120.5(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C25 119.4(3) . . ?
C4 C5 C25 123.7(3) . . ?
C12 C7 C8 116.2(4) . . ?
C12 C7 C1 122.4(4) . . ?
C8 C7 C1 121.3(4) . . ?
O2 C31 O1 125.2(3) . . ?
O2 C31 C10 117.5(3) . . ?
O1 C31 C10 117.3(3) . . ?
O7 C34 O8 125.4(4) . . ?
O7 C34 C28 118.9(3) . . ?
O8 C34 C28 115.7(4) . . ?
C19 C20 C21 118.3(4) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 C7 123.5(3) . . ?
C6 C1 C7 118.9(3) . . ?
C15 C16 C17 117.7(4) . . ?
C15 C16 C32 123.1(4) . . ?
C17 C16 C32 119.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C13 119.4(3) . . ?
C1 C2 C13 121.7(3) . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 C31 118.7(4) . . ?
C11 C10 C31 121.3(4) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 C33 120.6(4) . . ?
C23 C22 C33 120.3(4) . . ?
C7 C8 C9 121.7(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 C34 119.6(4) . . ?
C27 C28 C34 121.6(4) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C19 120.5(3) . . ?
C5 C4 C19 121.1(3) . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O5 C32 O6 124.9(3) . . ?
O5 C32 C16 118.0(3) . . ?
O6 C32 C16 117.0(3) . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C18 C13 C14 116.7(4) . . ?
C18 C13 C2 121.4(4) . . ?
C14 C13 C2 121.7(4) . . ?
C16 C15 C14 124.5(5) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C2 C3 C4 124.2(3) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C24 C19 C20 119.8(4) . . ?
C24 C19 C4 121.6(4) . . ?
C20 C19 C4 118.3(4) . . ?
C36B C36A C37 62.4(4) . . ?
C36B C36A C35A 81.2(6) . . ?
C37 C36A C35A 111.9(4) . . ?
C36B C36A C38B 90.1(4) . . ?
C37 C36A C38B 43.4(2) . . ?
C35A C36A C38B 85.7(3) . . ?
C36B C36A C35B 45.9(5) . . ?
C37 C36A C35B 91.3(3) . . ?
C35A C36A C35B 35.4(2) . . ?
C38B C36A C35B 88.7(3) . . ?
C44 C40 C41 117.7(6) . . ?
C44 C40 N4 109.0(6) . . ?
C41 C40 N4 132.7(6) . . ?
C39B C39A N1 60.7(6) . . ?
C39B C39A C38A 84.8(5) . . ?
N1 C39A C38A 119.1(5) . . ?
C39B C39A C38B 48.8(4) . . ?
N1 C39A C38B 93.2(4) . . ?
C38A C39A C38B 36.02(19) . . ?
C39B C39A C35B 85.6(6) . . ?
N1 C39A C35B 42.6(3) . . ?
C38A C39A C35B 90.8(5) . . ?
C38B C39A C35B 86.1(4) . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C13 C18 C17 121.5(5) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C35B C35A N1 71.8(4) . . ?
C35B C35A C36A 91.0(6) . . ?
N1 C35A C36A 127.1(4) . . ?
C35B C35A C36B 52.4(5) . . ?
N1 C35A C36B 104.9(3) . . ?
C36A C35A C36B 38.7(2) . . ?
C35B C35A C39B 102.5(6) . . ?
N1 C35A C39B 49.1(4) . . ?
C36A C35A C39B 89.9(4) . . ?
C36B C35A C39B 95.8(5) . . ?
C27 C26 C25 122.8(4) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C19 C24 C23 120.8(4) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C7 C12 C11 123.0(4) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C40 C44 C43 117.1(7) . . ?
C40 C44 H44 121.4 . . ?
C43 C44 H44 121.4 . . ?
C36B C37 C38B 116.2(5) . . ?
C36B C37 C38A 103.9(5) . . ?
C38B C37 C38A 50.1(2) . . ?
C36B C37 C36A 49.8(2) . . ?
C38B C37 C36A 91.4(4) . . ?
C38A C37 C36A 121.6(4) . . ?
C36B C37 N3 108.4(5) . . ?
C38B C37 N3 131.9(4) . . ?
C38A C37 N3 133.7(5) . . ?
C36A C37 N3 104.6(4) . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C40 C41 C42 119.7(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N2 C43 C44 129.4(6) . . ?
N2 C43 H43 115.3 . . ?
C44 C43 H43 115.3 . . ?
C38B C38A C37 64.0(3) . . ?
C38B C38A C39A 95.0(5) . . ?
C37 C38A C39A 120.8(4) . . ?
C38B C38A C39B 48.5(4) . . ?
C37 C38A C39B 95.6(5) . . ?
C39A C38A C39B 46.6(4) . . ?
N2 C42 C41 122.9(5) . . ?
N2 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C38A C38B C37 65.9(4) . . ?
C38A C38B C39B 95.7(6) . . ?
C37 C38B C39B 124.4(6) . . ?
C38A C38B C39A 49.0(4) . . ?
C37 C38B C39A 95.6(3) . . ?
C39B C38B C39A 46.9(6) . . ?
C38A C38B C36A 98.1(3) . . ?
C37 C38B C36A 45.2(3) . . ?
C39B C38B C36A 91.9(6) . . ?
C39A C38B C36A 95.0(3) . . ?
C39A C39B N1 60.1(6) . . ?
C39A C39B C38B 84.3(7) . . ?
N1 C39B C38B 116.5(9) . . ?
C39A C39B C35A 85.8(7) . . ?
N1 C39B C35A 41.1(4) . . ?
C38B C39B C35A 90.7(7) . . ?
C39A C39B C38A 48.6(5) . . ?
N1 C39B C38A 93.9(7) . . ?
C38B C39B C38A 35.8(3) . . ?
C35A C39B C38A 90.0(6) . . ?
C36A C36B C37 67.8(4) . . ?
C36A C36B C35B 99.2(6) . . ?
C37 C36B C35B 123.8(6) . . ?
C36A C36B C35A 60.1(5) . . ?
C37 C36B C35A 102.6(4) . . ?
C35B C36B C35A 39.1(2) . . ?
C35A C35B N1 57.9(4) . . ?
C35A C35B C36B 88.5(6) . . ?
N1 C35B C36B 119.4(5) . . ?
C35A C35B C36A 53.6(5) . . ?
N1 C35B C36A 96.5(3) . . ?
C36B C35B C36A 35.0(2) . . ?
C35A C35B C39A 85.9(4) . . ?
N1 C35B C39A 43.5(3) . . ?
C36B C35B C39A 90.8(5) . . ?
C36A C35B C39A 90.2(3) . . ?

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
O7 Co1 Co2 O6 -176.42(11) 1_565 . . 1_455 ?
O1 Co1 Co2 O6 90.40(11) . . . 1_455 ?
O3 Co1 Co2 O6 -86.72(12) 1_465 . . 1_455 ?
O5 Co1 Co2 O6 0.67(11) 1_455 . . 1_455 ?
N1 Co1 Co2 O6 3.7(4) . . . 1_455 ?
O7 Co1 Co2 O2 94.99(12) 1_565 . . . ?
O1 Co1 Co2 O2 1.80(11) . . . . ?
O3 Co1 Co2 O2 -175.31(11) 1_465 . . . ?
O5 Co1 Co2 O2 -87.92(12) 1_455 . . . ?
N1 Co1 Co2 O2 -84.9(4) . . . . ?
O7 Co1 Co2 O4 -82.91(11) 1_565 . . 1_465 ?
O1 Co1 Co2 O4 -176.09(10) . . . 1_465 ?
O3 Co1 Co2 O4 6.79(11) 1_465 . . 1_465 ?
O5 Co1 Co2 O4 94.18(11) 1_455 . . 1_465 ?
N1 Co1 Co2 O4 97.2(4) . . . 1_465 ?
O7 Co1 Co2 N2 1.3(5) 1_565 . . 1_554 ?
O1 Co1 Co2 N2 -91.9(5) . . . 1_554 ?
O3 Co1 Co2 N2 91.0(5) 1_465 . . 1_554 ?
O5 Co1 Co2 N2 178.3(5) 1_455 . . 1_554 ?
N1 Co1 Co2 N2 -178.6(6) . . . 1_554 ?
O7 Co1 Co2 O8 6.05(11) 1_565 . . 1_565 ?
O1 Co1 Co2 O8 -87.13(11) . . . 1_565 ?
O3 Co1 Co2 O8 95.75(12) 1_465 . . 1_565 ?
O5 Co1 Co2 O8 -176.86(11) 1_455 . . 1_565 ?
N1 Co1 Co2 O8 -173.8(4) . . . 1_565 ?
O7 Co1 O1 C31 -95.2(3) 1_565 . . . ?
O3 Co1 O1 C31 5.8(6) 1_465 . . . ?
O5 Co1 O1 C31 69.6(3) 1_455 . . . ?
N1 Co1 O1 C31 160.1(3) . . . . ?
Co2 Co1 O1 C31 -5.0(3) . . . . ?
O6 Co2 O2 C31 -90.8(3) 1_455 . . . ?
O4 Co2 O2 C31 9.0(6) 1_465 . . . ?
N2 Co2 O2 C31 166.4(3) 1_554 . . . ?
O8 Co2 O2 C31 74.8(3) 1_565 . . . ?
Co1 Co2 O2 C31 0.5(3) . . . . ?
C37 N3 N4 C40 178.8(4) . . . . ?
O7 Co1 N1 C35A -53.8(3) 1_565 . . . ?
O1 Co1 N1 C35A 41.2(3) . . . . ?
O3 Co1 N1 C35A -145.4(3) 1_465 . . . ?
O5 Co1 N1 C35A 129.0(3) 1_455 . . . ?
Co2 Co1 N1 C35A 126.1(3) . . . . ?
O7 Co1 N1 C35B -116.3(3) 1_565 . . . ?
O1 Co1 N1 C35B -21.3(3) . . . . ?
O3 Co1 N1 C35B 152.0(3) 1_465 . . . ?
O5 Co1 N1 C35B 66.5(3) 1_455 . . . ?
Co2 Co1 N1 C35B 63.5(5) . . . . ?
O7 Co1 N1 C39A 128.5(4) 1_565 . . . ?
O1 Co1 N1 C39A -136.5(4) . . . . ?
O3 Co1 N1 C39A 36.8(4) 1_465 . . . ?
O5 Co1 N1 C39A -48.7(4) 1_455 . . . ?
Co2 Co1 N1 C39A -51.6(6) . . . . ?
O7 Co1 N1 C39B 60.5(7) 1_565 . . . ?
O1 Co1 N1 C39B 155.6(6) . . . . ?
O3 Co1 N1 C39B -31.1(7) 1_465 . . . ?
O5 Co1 N1 C39B -116.7(7) 1_455 . . . ?
Co2 Co1 N1 C39B -119.6(7) . . . . ?
Co2 O4 C33 O3 0.5(5) 1_645 . . . ?
Co2 O4 C33 C22 177.6(2) 1_645 . . . ?
Co1 O3 C33 O4 9.4(5) 1_645 . . . ?
Co1 O3 C33 C22 -167.7(2) 1_645 . . . ?
C1 C6 C5 C4 0.9(6) . . . . ?
C1 C6 C5 C25 -176.1(4) . . . . ?
C26 C25 C5 C6 126.0(4) . . . . ?
C30 C25 C5 C6 -52.1(5) . . . . ?
C26 C25 C5 C4 -50.9(6) . . . . ?
C30 C25 C5 C4 131.1(4) . . . . ?
Co2 O2 C31 O1 -4.6(5) . . . . ?
Co2 O2 C31 C10 175.4(2) . . . . ?
Co1 O1 C31 O2 7.3(5) . . . . ?
Co1 O1 C31 C10 -172.7(2) . . . . ?
Co1 O7 C34 O8 -1.0(5) 1_545 . . . ?
Co1 O7 C34 C28 177.5(3) 1_545 . . . ?
Co2 O8 C34 O7 11.1(6) 1_545 . . . ?
Co2 O8 C34 C28 -167.4(2) 1_545 . . . ?
C5 C6 C1 C2 -0.5(6) . . . . ?
C5 C6 C1 C7 174.9(4) . . . . ?
C12 C7 C1 C2 -118.8(5) . . . . ?
C8 C7 C1 C2 63.9(6) . . . . ?
C12 C7 C1 C6 66.1(6) . . . . ?
C8 C7 C1 C6 -111.2(5) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
C7 C1 C2 C3 -174.7(4) . . . . ?
C6 C1 C2 C13 -175.8(4) . . . . ?
C7 C1 C2 C13 9.0(6) . . . . ?
O2 C31 C10 C9 12.6(6) . . . . ?
O1 C31 C10 C9 -167.5(4) . . . . ?
O2 C31 C10 C11 -166.8(4) . . . . ?
O1 C31 C10 C11 13.2(6) . . . . ?
O4 C33 C22 C21 -11.4(5) . . . . ?
O3 C33 C22 C21 165.9(4) . . . . ?
O4 C33 C22 C23 168.4(4) . . . . ?
O3 C33 C22 C23 -14.2(5) . . . . ?
C12 C7 C8 C9 -4.5(7) . . . . ?
C1 C7 C8 C9 172.9(4) . . . . ?
O7 C34 C28 C29 -21.0(6) . . . . ?
O8 C34 C28 C29 157.6(4) . . . . ?
O7 C34 C28 C27 160.9(4) . . . . ?
O8 C34 C28 C27 -20.5(5) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C25 C5 C4 C3 175.7(4) . . . . ?
C6 C5 C4 C19 174.1(4) . . . . ?
C25 C5 C4 C19 -9.0(6) . . . . ?
C11 C10 C9 C8 1.5(8) . . . . ?
C31 C10 C9 C8 -177.8(4) . . . . ?
C7 C8 C9 C10 4.2(8) . . . . ?
Co1 O5 C32 O6 -6.7(6) 1_655 . . . ?
Co1 O5 C32 C16 174.6(2) 1_655 . . . ?
Co2 O6 C32 O5 6.4(5) 1_655 . . . ?
Co2 O6 C32 C16 -174.8(2) 1_655 . . . ?
C15 C16 C32 O5 -168.7(4) . . . . ?
C17 C16 C32 O5 7.5(5) . . . . ?
C15 C16 C32 O6 12.5(6) . . . . ?
C17 C16 C32 O6 -171.4(4) . . . . ?
C9 C10 C11 C12 -6.5(8) . . . . ?
C31 C10 C11 C12 172.9(4) . . . . ?
C3 C2 C13 C18 -107.4(5) . . . . ?
C1 C2 C13 C18 68.8(6) . . . . ?
C3 C2 C13 C14 67.0(6) . . . . ?
C1 C2 C13 C14 -116.7(5) . . . . ?
C17 C16 C15 C14 -1.8(8) . . . . ?
C32 C16 C15 C14 174.5(5) . . . . ?
C16 C15 C14 C13 3.8(8) . . . . ?
C18 C13 C14 C15 -1.9(7) . . . . ?
C2 C13 C14 C15 -176.6(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C13 C2 C3 C4 175.5(4) . . . . ?
C5 C4 C3 C2 1.2(6) . . . . ?
C19 C4 C3 C2 -174.1(4) . . . . ?
C21 C20 C19 C24 4.1(6) . . . . ?
C21 C20 C19 C4 177.5(4) . . . . ?
C3 C4 C19 C24 116.0(5) . . . . ?
C5 C4 C19 C24 -59.1(5) . . . . ?
C3 C4 C19 C20 -57.3(5) . . . . ?
C5 C4 C19 C20 127.6(4) . . . . ?
N3 N4 C40 C44 167.6(7) . . . . ?
N3 N4 C40 C41 -21.0(10) . . . . ?
C35A N1 C39A C39B 72.0(6) . . . . ?
C35B N1 C39A C39B 118.8(6) . . . . ?
Co1 N1 C39A C39B -110.1(6) . . . . ?
C35A N1 C39A C38A 7.5(8) . . . . ?
C35B N1 C39A C38A 54.3(6) . . . . ?
C39B N1 C39A C38A -64.5(7) . . . . ?
Co1 N1 C39A C38A -174.6(4) . . . . ?
C35A N1 C39A C38B 33.9(5) . . . . ?
C35B N1 C39A C38B 80.7(4) . . . . ?
C39B N1 C39A C38B -38.1(6) . . . . ?
Co1 N1 C39A C38B -148.2(2) . . . . ?
C35A N1 C39A C35B -46.8(4) . . . . ?
C39B N1 C39A C35B -118.8(6) . . . . ?
Co1 N1 C39A C35B 131.1(4) . . . . ?
C15 C16 C17 C18 -2.0(7) . . . . ?
C32 C16 C17 C18 -178.4(4) . . . . ?
C23 C22 C21 C20 6.5(6) . . . . ?
C33 C22 C21 C20 -173.7(4) . . . . ?
C19 C20 C21 C22 -7.2(6) . . . . ?
C21 C22 C23 C24 -2.7(6) . . . . ?
C33 C22 C23 C24 177.5(4) . . . . ?
C14 C13 C18 C17 -1.6(8) . . . . ?
C2 C13 C18 C17 173.1(4) . . . . ?
C16 C17 C18 C13 3.7(8) . . . . ?
C39A N1 C35A C35B 71.0(6) . . . . ?
C39B N1 C35A C35B 125.8(7) . . . . ?
Co1 N1 C35A C35B -106.7(5) . . . . ?
C35B N1 C35A C36A -77.0(6) . . . . ?
C39A N1 C35A C36A -5.9(5) . . . . ?
C39B N1 C35A C36A 48.8(6) . . . . ?
Co1 N1 C35A C36A 176.3(2) . . . . ?
C35B N1 C35A C36B -41.2(5) . . . . ?
C39A N1 C35A C36B 29.9(5) . . . . ?
C39B N1 C35A C36B 84.6(6) . . . . ?
Co1 N1 C35A C36B -147.8(3) . . . . ?
C35B N1 C35A C39B -125.8(7) . . . . ?
C39A N1 C35A C39B -54.8(6) . . . . ?
Co1 N1 C35A C39B 127.5(6) . . . . ?
C36B C36A C35A C35B -3.0(5) . . . . ?
C37 C36A C35A C35B -58.4(5) . . . . ?
C38B C36A C35A C35B -93.8(4) . . . . ?
C36B C36A C35A N1 64.7(5) . . . . ?
C37 C36A C35A N1 9.3(5) . . . . ?
C38B C36A C35A N1 -26.1(3) . . . . ?
C35B C36A C35A N1 67.8(4) . . . . ?
C37 C36A C35A C36B -55.4(4) . . . . ?
C38B C36A C35A C36B -90.8(4) . . . . ?
C35B C36A C35A C36B 3.0(5) . . . . ?
C36B C36A C35A C39B 99.4(5) . . . . ?
C37 C36A C35A C39B 44.0(5) . . . . ?
C38B C36A C35A C39B 8.6(4) . . . . ?
C35B C36A C35A C39B 102.5(6) . . . . ?
C30 C25 C26 C27 4.6(6) . . . . ?
C5 C25 C26 C27 -173.5(4) . . . . ?
C27 C28 C29 C30 1.5(7) . . . . ?
C34 C28 C29 C30 -176.7(4) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
C4 C19 C24 C23 -173.6(4) . . . . ?
C22 C23 C24 C19 -0.3(6) . . . . ?
C8 C7 C12 C11 -0.6(8) . . . . ?
C1 C7 C12 C11 -178.1(5) . . . . ?
C10 C11 C12 C7 6.2(8) . . . . ?
C41 C40 C44 C43 9.5(11) . . . . ?
N4 C40 C44 C43 -177.5(6) . . . . ?
C35A C36A C37 C36B 66.6(5) . . . . ?
C38B C36A C37 C36B 123.9(6) . . . . ?
C35B C36A C37 C36B 37.1(5) . . . . ?
C36B C36A C37 C38B -123.9(6) . . . . ?
C35A C36A C37 C38B -57.2(3) . . . . ?
C35B C36A C37 C38B -86.8(3) . . . . ?
C36B C36A C37 C38A -81.4(6) . . . . ?
C35A C36A C37 C38A -14.8(5) . . . . ?
C38B C36A C37 C38A 42.5(3) . . . . ?
C35B C36A C37 C38A -44.3(5) . . . . ?
C36B C36A C37 N3 102.0(6) . . . . ?
C35A C36A C37 N3 168.6(3) . . . . ?
C38B C36A C37 N3 -134.2(5) . . . . ?
C35B C36A C37 N3 139.0(4) . . . . ?
N4 N3 C37 C36B -155.6(6) . . . . ?
N4 N3 C37 C38B 46.8(8) . . . . ?
N4 N3 C37 C38A -23.7(8) . . . . ?
N4 N3 C37 C36A 152.4(5) . . . . ?
C28 C29 C30 C25 -1.7(7) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
C5 C25 C30 C29 176.8(4) . . . . ?
C25 C26 C27 C28 -4.9(7) . . . . ?
C29 C28 C27 C26 1.6(6) . . . . ?
C34 C28 C27 C26 179.8(4) . . . . ?
C44 C40 C41 C42 -3.0(10) . . . . ?
N4 C40 C41 C42 -173.9(6) . . . . ?
C42 N2 C43 C44 -6.2(8) . . . . ?
Co2 N2 C43 C44 179.9(5) 1_556 . . . ?
C40 C44 C43 N2 -5.5(12) . . . . ?
C36B C37 C38A C38B -112.7(5) . . . . ?
C36A C37 C38A C38B -61.6(5) . . . . ?
N3 C37 C38A C38B 113.9(6) . . . . ?
C36B C37 C38A C39A -33.0(6) . . . . ?
C38B C37 C38A C39A 79.7(5) . . . . ?
C36A C37 C38A C39A 18.1(7) . . . . ?
N3 C37 C38A C39A -166.4(6) . . . . ?
C36B C37 C38A C39B -74.8(5) . . . . ?
C38B C37 C38A C39B 37.9(4) . . . . ?
C36A C37 C38A C39B -23.6(6) . . . . ?
N3 C37 C38A C39B 151.8(6) . . . . ?
C39B C39A C38A C38B -3.3(7) . . . . ?
N1 C39A C38A C38B 48.9(6) . . . . ?
C35B C39A C38A C38B 82.2(4) . . . . ?
C39B C39A C38A C37 -65.9(8) . . . . ?
N1 C39A C38A C37 -13.6(8) . . . . ?
C38B C39A C38A C37 -62.5(4) . . . . ?
C35B C39A C38A C37 19.7(5) . . . . ?
N1 C39A C38A C39B 52.2(7) . . . . ?
C38B C39A C38A C39B 3.3(7) . . . . ?
C35B C39A C38A C39B 85.5(6) . . . . ?
C43 N2 C42 C41 13.2(6) . . . . ?
Co2 N2 C42 C41 -172.6(4) 1_556 . . . ?
C40 C41 C42 N2 -9.7(8) . . . . ?
C39A C38A C38B C37 -122.0(4) . . . . ?
C39B C38A C38B C37 -125.2(7) . . . . ?
C37 C38A C38B C39B 125.2(7) . . . . ?
C39A C38A C38B C39B 3.2(7) . . . . ?
C37 C38A C38B C39A 122.0(4) . . . . ?
C39B C38A C38B C39A -3.2(7) . . . . ?
C37 C38A C38B C36A 32.5(3) . . . . ?
C39A C38A C38B C36A -89.5(4) . . . . ?
C39B C38A C38B C36A -92.7(6) . . . . ?
C36B C37 C38B C38A 86.5(5) . . . . ?
C36A C37 C38B C38A 131.5(4) . . . . ?
N3 C37 C38B C38A -117.4(6) . . . . ?
C36B C37 C38B C39B 6.4(9) . . . . ?
C38A C37 C38B C39B -80.0(8) . . . . ?
C36A C37 C38B C39B 51.5(8) . . . . ?
N3 C37 C38B C39B 162.6(8) . . . . ?
C36B C37 C38B C39A 46.5(5) . . . . ?
C38A C37 C38B C39A -40.0(4) . . . . ?
C36A C37 C38B C39A 91.5(4) . . . . ?
N3 C37 C38B C39A -157.4(5) . . . . ?
C36B C37 C38B C36A -45.0(4) . . . . ?
C38A C37 C38B C36A -131.5(4) . . . . ?
N3 C37 C38B C36A 111.1(6) . . . . ?
C39B C39A C38B C38A 175.6(9) . . . . ?
N1 C39A C38B C38A -138.7(6) . . . . ?
C35B C39A C38B C38A -96.7(5) . . . . ?
C39B C39A C38B C37 -133.3(8) . . . . ?
N1 C39A C38B C37 -87.7(5) . . . . ?
C38A C39A C38B C37 51.1(4) . . . . ?
C35B C39A C38B C37 -45.7(4) . . . . ?
N1 C39A C38B C39B 45.7(8) . . . . ?
C38A C39A C38B C39B -175.6(9) . . . . ?
C35B C39A C38B C39B 87.6(8) . . . . ?
C39B C39A C38B C36A -87.9(8) . . . . ?
N1 C39A C38B C36A -42.3(4) . . . . ?
C38A C39A C38B C36A 96.5(4) . . . . ?
C35B C39A C38B C36A -0.3(3) . . . . ?
C36B C36A C38B C38A 3.7(7) . . . . ?
C37 C36A C38B C38A -43.7(5) . . . . ?
C35A C36A C38B C38A 84.8(4) . . . . ?
C35B C36A C38B C38A 49.5(5) . . . . ?
C36B C36A C38B C37 47.4(6) . . . . ?
C35A C36A C38B C37 128.5(4) . . . . ?
C35B C36A C38B C37 93.2(4) . . . . ?
C36B C36A C38B C39B -92.4(8) . . . . ?
C37 C36A C38B C39B -139.8(6) . . . . ?
C35A C36A C38B C39B -11.3(5) . . . . ?
C35B C36A C38B C39B -46.5(6) . . . . ?
C36B C36A C38B C39A -45.5(6) . . . . ?
C37 C36A C38B C39A -92.9(4) . . . . ?
C35A C36A C38B C39A 35.6(3) . . . . ?
C35B C36A C38B C39A 0.3(3) . . . . ?
C38A C39A C39B N1 127.6(5) . . . . ?
C38B C39A C39B N1 125.1(8) . . . . ?
C35B C39A C39B N1 36.5(4) . . . . ?
N1 C39A C39B C38B -125.1(8) . . . . ?
C38A C39A C39B C38B 2.6(5) . . . . ?
C35B C39A C39B C38B -88.6(6) . . . . ?
N1 C39A C39B C35A -33.9(3) . . . . ?
C38A C39A C39B C35A 93.7(4) . . . . ?
C38B C39A C39B C35A 91.1(6) . . . . ?
C35B C39A C39B C35A 2.5(4) . . . . ?
N1 C39A C39B C38A -127.6(5) . . . . ?
C38B C39A C39B C38A -2.6(5) . . . . ?
C35B C39A C39B C38A -91.2(4) . . . . ?
C35A N1 C39B C39A -122.2(5) . . . . ?
C35B N1 C39B C39A -77.9(6) . . . . ?
Co1 N1 C39B C39A 105.0(5) . . . . ?
C35A N1 C39B C38B -56.6(9) . . . . ?
C35B N1 C39B C38B -12.4(12) . . . . ?
C39A N1 C39B C38B 65.5(9) . . . . ?
Co1 N1 C39B C38B 170.5(6) . . . . ?
C35B N1 C39B C35A 44.3(4) . . . . ?
C39A N1 C39B C35A 122.2(5) . . . . ?
Co1 N1 C39B C35A -132.8(5) . . . . ?
C35A N1 C39B C38A -85.6(5) . . . . ?
C35B N1 C39B C38A -41.3(7) . . . . ?
C39A N1 C39B C38A 36.6(4) . . . . ?
Co1 N1 C39B C38A 141.6(3) . . . . ?
C38A C38B C39B C39A -3.3(7) . . . . ?
C37 C38B C39B C39A 61.3(9) . . . . ?
C36A C38B C39B C39A 95.1(6) . . . . ?
C38A C38B C39B N1 -55.7(10) . . . . ?
C37 C38B C39B N1 8.9(13) . . . . ?
C39A C38B C39B N1 -52.4(7) . . . . ?
C36A C38B C39B N1 42.6(9) . . . . ?
C38A C38B C39B C35A -89.1(5) . . . . ?
C37 C38B C39B C35A -24.4(8) . . . . ?
C39A C38B C39B C35A -85.7(7) . . . . ?
C36A C38B C39B C35A 9.3(4) . . . . ?
C37 C38B C39B C38A 64.7(5) . . . . ?
C39A C38B C39B C38A 3.3(7) . . . . ?
C36A C38B C39B C38A 98.4(3) . . . . ?
C35B C35A C39B C39A -4.7(8) . . . . ?
N1 C35A C39B C39A 47.4(5) . . . . ?
C36A C35A C39B C39A -95.7(5) . . . . ?
C36B C35A C39B C39A -57.4(5) . . . . ?
C35B C35A C39B N1 -52.1(7) . . . . ?
C36A C35A C39B N1 -143.1(5) . . . . ?
C36B C35A C39B N1 -104.8(4) . . . . ?
C35B C35A C39B C38B 79.5(8) . . . . ?
N1 C35A C39B C38B 131.6(8) . . . . ?
C36A C35A C39B C38B -11.5(5) . . . . ?
C36B C35A C39B C38B 26.8(6) . . . . ?
C35B C35A C39B C38A 43.8(7) . . . . ?
N1 C35A C39B C38A 95.9(6) . . . . ?
C36A C35A C39B C38A -47.2(4) . . . . ?
C36B C35A C39B C38A -8.9(4) . . . . ?
C38B C38A C39B C39A 175.6(9) . . . . ?
C37 C38A C39B C39A 128.1(6) . . . . ?
C38B C38A C39B N1 132.1(9) . . . . ?
C37 C38A C39B N1 84.6(6) . . . . ?
C39A C38A C39B N1 -43.5(5) . . . . ?
C37 C38A C39B C38B -47.5(5) . . . . ?
C39A C38A C39B C38B -175.6(9) . . . . ?
C38B C38A C39B C35A 91.2(6) . . . . ?
C37 C38A C39B C35A 43.7(5) . . . . ?
C39A C38A C39B C35A -84.4(6) . . . . ?
C35A C36A C36B C37 -120.4(4) . . . . ?
C38B C36A C36B C37 -34.8(3) . . . . ?
C35B C36A C36B C37 -122.9(6) . . . . ?
C37 C36A C36B C35B 122.9(6) . . . . ?
C35A C36A C36B C35B 2.4(4) . . . . ?
C38B C36A C36B C35B 88.1(5) . . . . ?
C37 C36A C36B C35A 120.4(4) . . . . ?
C38B C36A C36B C35A 85.7(3) . . . . ?
C35B C36A C36B C35A -2.4(4) . . . . ?
C38B C37 C36B C36A 67.7(6) . . . . ?
C38A C37 C36B C36A 119.8(5) . . . . ?
N3 C37 C36B C36A -93.8(6) . . . . ?
C38B C37 C36B C35B -18.5(7) . . . . ?
C38A C37 C36B C35B 33.6(6) . . . . ?
C36A C37 C36B C35B -86.2(6) . . . . ?
N3 C37 C36B C35B -180.0(4) . . . . ?
C38B C37 C36B C35A 17.7(5) . . . . ?
C38A C37 C36B C35A 69.8(4) . . . . ?
C36A C37 C36B C35A -50.0(4) . . . . ?
N3 C37 C36B C35A -143.8(4) . . . . ?
C35B C35A C36B C36A 176.2(6) . . . . ?
N1 C35A C36B C36A -131.7(4) . . . . ?
C39B C35A C36B C36A -82.5(5) . . . . ?
C35B C35A C36B C37 -129.0(6) . . . . ?
N1 C35A C36B C37 -76.8(4) . . . . ?
C36A C35A C36B C37 54.9(4) . . . . ?
C39B C35A C36B C37 -27.7(5) . . . . ?
N1 C35A C36B C35B 52.1(5) . . . . ?
C36A C35A C36B C35B -176.2(6) . . . . ?
C39B C35A C36B C35B 101.3(6) . . . . ?
C36A C35A C35B N1 129.0(4) . . . . ?
C36B C35A C35B N1 126.6(5) . . . . ?
C39B C35A C35B N1 38.9(4) . . . . ?
N1 C35A C35B C36B -126.6(5) . . . . ?
C36A C35A C35B C36B 2.4(4) . . . . ?
C39B C35A C35B C36B -87.7(5) . . . . ?
N1 C35A C35B C36A -129.0(4) . . . . ?
C36B C35A C35B C36A -2.4(4) . . . . ?
C39B C35A C35B C36A -90.1(4) . . . . ?
N1 C35A C35B C39A -35.7(3) . . . . ?
C36A C35A C35B C39A 93.3(3) . . . . ?
C36B C35A C35B C39A 90.9(5) . . . . ?
C39B C35A C35B C39A 3.2(5) . . . . ?
C39A N1 C35B C35A -122.4(5) . . . . ?
C39B N1 C35B C35A -65.1(8) . . . . ?
Co1 N1 C35B C35A 111.9(5) . . . . ?
C35A N1 C35B C36B 67.1(5) . . . . ?
C39A N1 C35B C36B -55.3(5) . . . . ?
C39B N1 C35B C36B 2.0(8) . . . . ?
Co1 N1 C35B C36B 179.0(3) . . . . ?
C35A N1 C35B C36A 39.1(4) . . . . ?
C39A N1 C35B C36A -83.4(4) . . . . ?
C39B N1 C35B C36A -26.0(7) . . . . ?
Co1 N1 C35B C36A 150.9(3) . . . . ?
C35A N1 C35B C39A 122.4(5) . . . . ?
C39B N1 C35B C39A 57.3(7) . . . . ?
Co1 N1 C35B C39A -125.7(4) . . . . ?
C36A C36B C35B C35A -3.4(6) . . . . ?
C37 C36B C35B C35A 65.9(6) . . . . ?
C36A C36B C35B N1 -54.7(6) . . . . ?
C37 C36B C35B N1 14.6(7) . . . . ?
C35A C36B C35B N1 -51.3(3) . . . . ?
C37 C36B C35B C36A 69.3(5) . . . . ?
C35A C36B C35B C36A 3.4(6) . . . . ?
C36A C36B C35B C39A -89.2(5) . . . . ?
C37 C36B C35B C39A -19.9(5) . . . . ?
C35A C36B C35B C39A -85.8(4) . . . . ?
C36B C36A C35B C35A 175.8(7) . . . . ?
C37 C36A C35B C35A 127.7(5) . . . . ?
C38B C36A C35B C35A 84.4(4) . . . . ?
C36B C36A C35B N1 134.3(6) . . . . ?
C37 C36A C35B N1 86.2(4) . . . . ?
C35A C36A C35B N1 -41.5(3) . . . . ?
C38B C36A C35B N1 42.9(4) . . . . ?
C37 C36A C35B C36B -48.1(5) . . . . ?
C35A C36A C35B C36B -175.8(7) . . . . ?
C38B C36A C35B C36B -91.4(5) . . . . ?
C36B C36A C35B C39A 91.1(6) . . . . ?
C37 C36A C35B C39A 43.0(4) . . . . ?
C35A C36A C35B C39A -84.7(4) . . . . ?
C38B C36A C35B C39A -0.3(3) . . . . ?
C39B C39A C35B C35A -4.3(7) . . . . ?
N1 C39A C35B C35A 45.8(5) . . . . ?
C38A C39A C35B C35A -89.0(6) . . . . ?
C38B C39A C35B C35A -53.2(6) . . . . ?
C39B C39A C35B N1 -50.1(5) . . . . ?
C38A C39A C35B N1 -134.7(5) . . . . ?
C38B C39A C35B N1 -99.0(4) . . . . ?
C39B C39A C35B C36B 84.2(5) . . . . ?
N1 C39A C35B C36B 134.2(4) . . . . ?
C38A C39A C35B C36B -0.5(4) . . . . ?
C38B C39A C35B C36B 35.2(3) . . . . ?
C39B C39A C35B C36A 49.2(5) . . . . ?
N1 C39A C35B C36A 99.3(3) . . . . ?
C38A C39A C35B C36A -35.5(4) . . . . ?
C38B C39A C35B C36A 0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.23
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 986376'
