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

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#
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#                                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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 Co N4 O6'
_chemical_formula_sum            'C42 H38 Co N4 O6'
_chemical_formula_weight         753.69

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  ' -P1'

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

_cell_length_a                   10.1215(13)
_cell_length_b                   13.6526(17)
_cell_length_c                   14.0503(18)
_cell_angle_alpha                88.059(2)
_cell_angle_beta                 86.639(2)
_cell_angle_gamma                78.294(2)
_cell_volume                     1897.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2996
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      23.542

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_T_max  0.8884
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10398
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6552
_reflns_number_gt                4350
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)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    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6552
_refine_ls_number_parameters     527
_refine_ls_number_restraints     1861
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9689(5) 0.8635(4) 0.5976(4) 0.0579(11) Uani 1 1 d U . .
H1 H 1.0220 0.9116 0.5899 0.069 Uiso 1 1 calc RU . .
C2 C 0.9820(5) 0.7912(4) 0.5285(4) 0.0593(11) Uani 1 1 d U . .
H2 H 1.0430 0.7916 0.4764 0.071 Uiso 1 1 calc RU . .
C3 C 0.9043(4) 0.7183(3) 0.5371(3) 0.0455(9) Uani 1 1 d U . .
C4 C 0.8158(4) 0.7227(3) 0.6175(3) 0.0490(10) Uani 1 1 d U . .
H4 H 0.7610 0.6759 0.6269 0.059 Uiso 1 1 calc RU . .
C5 C 0.8099(5) 0.7964(3) 0.6826(3) 0.0503(10) Uani 1 1 d U . .
H5 H 0.7506 0.7970 0.7358 0.060 Uiso 1 1 calc RU . .
C6 C 0.9121(4) 0.6410(3) 0.4646(3) 0.0433(9) Uani 1 1 d U . .
C7 C 1.0282(4) 0.6121(3) 0.4074(3) 0.0428(9) Uani 1 1 d U . .
H7 H 1.1037 0.6394 0.4157 0.051 Uiso 1 1 calc RU . .
C8 C 1.0317(4) 0.5426(3) 0.3381(3) 0.0423(9) Uani 1 1 d U . .
C9 C 0.9243(4) 0.5010(3) 0.3236(3) 0.0442(9) Uani 1 1 d U . .
H9 H 0.9302 0.4535 0.2768 0.053 Uiso 1 1 calc RU . .
C10 C 0.8055(4) 0.5296(3) 0.3788(3) 0.0470(9) Uani 1 1 d U . .
C11 C 0.8008(4) 0.5999(3) 0.4496(3) 0.0459(9) Uani 1 1 d U . .
H11 H 0.7217 0.6194 0.4873 0.055 Uiso 1 1 calc RU . .
C12 C 0.6870(5) 0.4838(3) 0.3673(3) 0.0506(10) Uani 1 1 d U . .
C13 C 0.7004(6) 0.3838(4) 0.3516(4) 0.0721(13) Uani 1 1 d U . .
H13 H 0.7859 0.3429 0.3464 0.087 Uiso 1 1 calc RU . .
C14 C 0.5883(6) 0.3439(5) 0.3435(5) 0.0852(15) Uani 1 1 d U . .
H14 H 0.6008 0.2754 0.3345 0.102 Uiso 1 1 calc RU . .
C15 C 0.4502(6) 0.4934(5) 0.3595(4) 0.0721(13) Uani 1 1 d U . .
H15 H 0.3638 0.5331 0.3607 0.087 Uiso 1 1 calc RU . .
C16 C 0.5574(5) 0.5396(4) 0.3701(4) 0.0612(11) Uani 1 1 d U . .
H16 H 0.5422 0.6082 0.3792 0.073 Uiso 1 1 calc RU . .
C17 C 1.1659(4) 0.5149(3) 0.1907(3) 0.0413(9) Uani 1 1 d U . .
C18 C 1.0936(4) 0.5927(3) 0.1389(3) 0.0446(9) Uani 1 1 d U . .
H18 H 1.0279 0.6410 0.1690 0.054 Uiso 1 1 calc RU . .
C19 C 1.1202(4) 0.5981(3) 0.0397(3) 0.0438(9) Uani 1 1 d U . .
C20 C 1.2164(4) 0.5218(3) -0.0035(3) 0.0457(9) Uani 1 1 d U . .
H20 H 1.2314 0.5229 -0.0695 0.055 Uiso 1 1 calc RU . .
C21 C 1.2900(4) 0.4441(3) 0.0504(3) 0.0447(9) Uani 1 1 d U . .
C22 C 1.2623(4) 0.4413(3) 0.1476(3) 0.0430(9) Uani 1 1 d U . .
H22 H 1.3092 0.3893 0.1845 0.052 Uiso 1 1 calc RU . .
C23 C 1.4002(4) 0.3682(3) 0.0049(3) 0.0462(10) Uani 1 1 d U . .
C24 C 1.4345(5) 0.2725(4) 0.0422(4) 0.0590(11) Uani 1 1 d U . .
H24 H 1.3865 0.2528 0.0954 0.071 Uiso 1 1 calc RU . .
C25 C 1.5418(6) 0.2055(4) -0.0006(4) 0.0677(13) Uani 1 1 d U . .
H25 H 1.5634 0.1409 0.0252 0.081 Uiso 1 1 calc RU . .
C26 C 1.5787(5) 0.3206(4) -0.1134(4) 0.0587(11) Uani 1 1 d U . .
H26 H 1.6265 0.3377 -0.1679 0.070 Uiso 1 1 calc RU . .
C27 C 1.4755(5) 0.3904(4) -0.0757(4) 0.0546(11) Uani 1 1 d U . .
H27 H 1.4551 0.4537 -0.1042 0.066 Uiso 1 1 calc RU . .
C28 C 1.0579(4) 0.6866(3) -0.0177(3) 0.0446(9) Uani 1 1 d U . .
C29 C 0.9284(5) 0.7400(3) 0.0018(3) 0.0540(11) Uani 1 1 d U . .
H29 H 0.8751 0.7192 0.0515 0.065 Uiso 1 1 calc RU . .
C30 C 0.8783(5) 0.8234(3) -0.0517(4) 0.0542(11) Uani 1 1 d U . .
H30 H 0.7913 0.8582 -0.0359 0.065 Uiso 1 1 calc RU . .
C31 C 1.0719(5) 0.8060(4) -0.1433(4) 0.0643(13) Uani 1 1 d U . .
H31 H 1.1229 0.8284 -0.1935 0.077 Uiso 1 1 calc RU . .
C32 C 1.1297(5) 0.7217(4) -0.0925(4) 0.0607(12) Uani 1 1 d U . .
H32 H 1.2174 0.6886 -0.1089 0.073 Uiso 1 1 calc RU . .
C33 C 0.6208(5) 1.0292(4) 0.7434(4) 0.0519(10) Uani 1 1 d U . .
C34 C 0.4836(5) 1.0509(4) 0.6964(4) 0.0616(9) Uani 0.533(4) 1 d PU A 1
H34 H 0.4923 1.0233 0.6324 0.074 Uiso 0.533(4) 1 calc PRU A 1
C35 C 0.3628(9) 1.0193(8) 0.7570(7) 0.0572(13) Uani 0.533(4) 1 d PU A 1
C36 C 0.2435(5) 1.0749(4) 0.6966(4) 0.0616(9) Uani 0.533(4) 1 d PU A 1
C37 C 0.2781(9) 1.1844(8) 0.6886(8) 0.0668(14) Uani 0.533(4) 1 d PU A 1
H37A H 0.2486 1.2172 0.6290 0.080 Uiso 0.533(4) 1 calc PRU A 1
H37B H 0.2327 1.2251 0.7408 0.080 Uiso 0.533(4) 1 calc PRU A 1
C38 C 0.4268(9) 1.1719(7) 0.6929(8) 0.0644(14) Uani 0.533(4) 1 d PU A 1
H38A H 0.4497 1.2025 0.7493 0.077 Uiso 0.533(4) 1 calc PRU A 1
H38B H 0.4647 1.2021 0.6370 0.077 Uiso 0.533(4) 1 calc PRU A 1
C39 C 0.3777(9) 0.9097(7) 0.7486(8) 0.0645(14) Uani 0.533(4) 1 d PU A 1
H39A H 0.4519 0.8760 0.7847 0.097 Uiso 0.533(4) 1 calc PRU A 1
H39B H 0.3948 0.8920 0.6828 0.097 Uiso 0.533(4) 1 calc PRU A 1
H39C H 0.2961 0.8899 0.7727 0.097 Uiso 0.533(4) 1 calc PRU A 1
C40 C 0.3543(17) 1.0513(12) 0.8554(13) 0.0599(16) Uani 0.533(4) 1 d PU A 1
H40A H 0.3458 1.1226 0.8564 0.090 Uiso 0.533(4) 1 calc PRU A 1
H40B H 0.4345 1.0193 0.8862 0.090 Uiso 0.533(4) 1 calc PRU A 1
H40C H 0.2768 1.0331 0.8885 0.090 Uiso 0.533(4) 1 calc PRU A 1
C41 C 0.2424(11) 1.0516(9) 0.6061(8) 0.0768(15) Uani 0.533(4) 1 d PU A 1
H41A H 0.2218 0.9862 0.6024 0.115 Uiso 0.533(4) 1 calc PRU A 1
H41B H 0.3295 1.0517 0.5752 0.115 Uiso 0.533(4) 1 calc PRU A 1
H41C H 0.1751 1.0998 0.5751 0.115 Uiso 0.533(4) 1 calc PRU A 1
C34A C 0.4836(5) 1.0509(4) 0.6964(4) 0.0616(9) Uani 0.467(4) 1 d PU A 2
C35A C 0.3570(10) 1.0901(9) 0.7506(8) 0.055 Uani 0.47 1 d PU A 2
C36A C 0.2435(5) 1.0749(4) 0.6966(4) 0.0616(9) Uani 0.467(4) 1 d PU A 2
H36A H 0.2350 1.1240 0.6455 0.074 Uiso 0.467(4) 1 d PRU A 2
C37A C 0.3039(11) 0.9649(9) 0.6476(9) 0.0672(15) Uani 0.467(4) 1 d PU A 2
H37C H 0.2644 0.9130 0.6799 0.081 Uiso 0.467(4) 1 calc PRU A 2
H37D H 0.2845 0.9671 0.5806 0.081 Uiso 0.467(4) 1 calc PRU A 2
C38A C 0.4560(11) 0.9455(9) 0.6592(9) 0.0655(14) Uani 0.467(4) 1 d PU A 2
H38C H 0.5054 0.9278 0.5990 0.079 Uiso 0.467(4) 1 calc PRU A 2
H38D H 0.4828 0.8919 0.7056 0.079 Uiso 0.467(4) 1 calc PRU A 2
C39A C 0.3437(11) 1.2032(8) 0.7664(9) 0.0646(15) Uani 0.467(4) 1 d PU A 2
H39D H 0.3489 1.2373 0.7058 0.097 Uiso 0.467(4) 1 calc PRU A 2
H39E H 0.4155 1.2134 0.8041 0.097 Uiso 0.467(4) 1 calc PRU A 2
H39F H 0.2583 1.2290 0.7990 0.097 Uiso 0.467(4) 1 calc PRU A 2
C40A C 0.340(2) 1.0332(15) 0.8529(16) 0.0615(16) Uani 0.467(4) 1 d PU A 2
H40D H 0.3505 0.9628 0.8433 0.092 Uiso 0.467(4) 1 calc PRU A 2
H40E H 0.2526 1.0589 0.8820 0.092 Uiso 0.467(4) 1 calc PRU A 2
H40F H 0.4085 1.0445 0.8936 0.092 Uiso 0.467(4) 1 calc PRU A 2
C41A C 0.4941(12) 1.1237(9) 0.6043(9) 0.0736(16) Uani 0.467(4) 1 d PU A 2
H41D H 0.5142 1.1854 0.6240 0.110 Uiso 0.467(4) 1 calc PRU A 2
H41E H 0.4096 1.1371 0.5738 0.110 Uiso 0.467(4) 1 calc PRU A 2
H41F H 0.5646 1.0917 0.5603 0.110 Uiso 0.467(4) 1 calc PRU A 2
C42 C 0.1031(5) 1.0814(4) 0.7459(4) 0.0559(10) Uani 1 1 d U . .
Co1 Co 0.86443(5) 0.97860(4) 0.78472(4) 0.0409(2) Uani 1 1 d U . .
N1 N 0.8840(4) 0.8674(3) 0.6745(3) 0.0455(9) Uani 1 1 d U A .
N2 N 0.9460(3) 0.8574(3) -0.1243(3) 0.0451(9) Uani 1 1 d . . .
N3 N 0.4625(5) 0.3970(4) 0.3477(4) 0.0907(16) Uani 1 1 d . . .
N4 N 1.6144(4) 0.2287(3) -0.0756(3) 0.0671(12) Uani 1 1 d U . .
O1 O 1.1559(3) 0.5092(2) 0.2889(2) 0.0497(8) Uani 1 1 d . . .
O2 O 0.6491(3) 0.9643(2) 0.8071(2) 0.0545(8) Uani 1 1 d U A .
O3 O 0.7113(3) 1.0722(2) 0.7070(2) 0.0581(9) Uani 1 1 d U A .
O4 O 0.0483(3) 1.0066(2) 0.7356(2) 0.0543(8) Uani 1 1 d . . .
O5 O 0.0493(4) 1.1568(3) 0.7889(3) 0.0879(14) Uani 1 1 d . A .
O1W O 0.8498(3) 1.0835(2) 0.8911(2) 0.0622(9) Uani 1 1 d . A .
H1WA H 0.9261 1.0783 0.9151 0.093 Uiso 1 1 d RU . .
H1WB H 0.8257 1.1419 0.8670 0.093 Uiso 1 1 d RU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.336(6) . ?
C1 C2 1.390(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 C6 1.479(6) . ?
C4 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.339(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 C11 1.386(6) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(6) . ?
C8 O1 1.398(5) . ?
C9 C10 1.386(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(6) . ?
C10 C12 1.479(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(7) . ?
C12 C16 1.376(7) . ?
C13 C14 1.366(8) . ?
C13 H13 0.9300 . ?
C14 N3 1.331(8) . ?
C14 H14 0.9300 . ?
C15 N3 1.312(7) . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 O1 1.378(5) . ?
C17 C22 1.379(6) . ?
C18 C19 1.407(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(6) . ?
C19 C28 1.479(6) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(6) . ?
C21 C23 1.489(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(6) . ?
C23 C27 1.387(6) . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.317(7) . ?
C25 H25 0.9300 . ?
C26 N4 1.335(7) . ?
C26 C27 1.358(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C32 1.372(6) . ?
C28 C29 1.382(6) . ?
C29 C30 1.367(6) . ?
C29 H29 0.9300 . ?
C30 N2 1.319(6) . ?
C30 H30 0.9300 . ?
C31 N2 1.340(6) . ?
C31 C32 1.378(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O2 1.242(5) . ?
C33 O3 1.261(5) . ?
C33 C34 1.542(6) . ?
C34 C35 1.572(11) . ?
C34 C38 1.635(11) . ?
C34 H34 0.9800 . ?
C35 C40 1.46(2) . ?
C35 C39 1.481(14) . ?
C35 C36 1.568(11) . ?
C36 C41 1.322(12) . ?
C36 C42 1.532(7) . ?
C36 C37 1.602(11) . ?
C36 H36A 0.9610 . ?
C37 C38 1.484(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H36A 1.2045 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H36A 1.1363 . ?
C35A C39A 1.545(16) . ?
C35A C40A 1.63(2) . ?
C37A C38A 1.526(15) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42 O5 1.223(6) . ?
C42 O4 1.272(5) . ?
Co1 O4 2.051(3) 1_655 ?
Co1 O1W 2.083(3) . ?
Co1 N2 2.117(4) 1_556 ?
Co1 O3 2.128(3) . ?
Co1 N1 2.179(3) . ?
Co1 O2 2.230(3) . ?
N2 Co1 2.117(4) 1_554 ?
O4 Co1 2.051(3) 1_455 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?

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
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 C6 122.2(4) . . ?
C4 C3 C6 121.4(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 C11 118.7(4) . . ?
C7 C6 C3 120.6(4) . . ?
C11 C6 C3 120.6(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 122.2(4) . . ?
C9 C8 O1 120.7(4) . . ?
C7 C8 O1 116.9(4) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 C12 121.4(4) . . ?
C11 C10 C12 119.8(4) . . ?
C6 C11 C10 121.0(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C16 116.2(4) . . ?
C13 C12 C10 121.8(4) . . ?
C16 C12 C10 122.0(4) . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N3 C14 C13 124.0(6) . . ?
N3 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N3 C15 C16 124.1(5) . . ?
N3 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C12 C16 C15 119.8(5) . . ?
C12 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 O1 122.8(4) . . ?
C18 C17 C22 121.6(4) . . ?
O1 C17 C22 115.3(4) . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 C28 119.8(4) . . ?
C18 C19 C28 121.2(4) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C23 120.5(4) . . ?
C20 C21 C23 120.9(4) . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C27 116.4(4) . . ?
C24 C23 C21 121.5(4) . . ?
C27 C23 C21 122.1(4) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N4 C25 C24 123.4(5) . . ?
N4 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N4 C26 C27 122.8(5) . . ?
N4 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C23 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C23 C27 H27 119.6 . . ?
C32 C28 C29 116.3(4) . . ?
C32 C28 C19 120.6(4) . . ?
C29 C28 C19 123.1(4) . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N2 C30 C29 123.9(4) . . ?
N2 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N2 C31 C32 123.5(5) . . ?
N2 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C28 C32 C31 119.9(4) . . ?
C28 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
O2 C33 O3 119.6(4) . . ?
O2 C33 C34 122.9(4) . . ?
O3 C33 C34 117.0(4) . . ?
C33 C34 C35 115.7(5) . . ?
C33 C34 C38 108.7(5) . . ?
C35 C34 C38 98.7(6) . . ?
C33 C34 H34 111.0 . . ?
C35 C34 H34 111.0 . . ?
C38 C34 H34 111.0 . . ?
C40 C35 C39 113.2(11) . . ?
C40 C35 C36 113.9(10) . . ?
C39 C35 C36 109.9(7) . . ?
C40 C35 C34 112.6(8) . . ?
C39 C35 C34 107.4(8) . . ?
C36 C35 C34 98.8(6) . . ?
C41 C36 C42 110.4(6) . . ?
C41 C36 C35 118.6(7) . . ?
C42 C36 C35 114.4(5) . . ?
C41 C36 C37 102.4(7) . . ?
C42 C36 C37 109.3(5) . . ?
C35 C36 C37 100.1(6) . . ?
C41 C36 H36A 57.1 . . ?
C42 C36 H36A 107.4 . . ?
C35 C36 H36A 134.9 . . ?
C37 C36 H36A 48.5 . . ?
C38 C37 C36 107.2(7) . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H36A 118.1 . . ?
C36 C37 H36A 36.7 . . ?
H37A C37 H36A 73.7 . . ?
H37B C37 H36A 127.3 . . ?
C37 C38 C34 105.0(7) . . ?
C37 C38 H38A 110.7 . . ?
C34 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
C34 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C41 H36A 45.2 . . ?
H41A C41 H36A 150.4 . . ?
H41B C41 H36A 95.9 . . ?
H41C C41 H36A 74.5 . . ?
C39A C35A C40A 109.3(11) . . ?
C38A C37A H37C 110.7 . . ?
C38A C37A H37D 110.7 . . ?
H37C C37A H37D 108.8 . . ?
C37A C38A H38C 110.9 . . ?
C37A C38A H38D 110.9 . . ?
H38C C38A H38D 108.9 . . ?
C35A C39A H39D 109.5 . . ?
C35A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C35A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C35A C40A H40D 109.5 . . ?
C35A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C35A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O5 C42 O4 124.4(5) . . ?
O5 C42 C36 119.7(4) . . ?
O4 C42 C36 115.8(4) . . ?
O4 Co1 O1W 91.01(13) 1_655 . ?
O4 Co1 N2 95.00(14) 1_655 1_556 ?
O1W Co1 N2 93.27(14) . 1_556 ?
O4 Co1 O3 108.43(13) 1_655 . ?
O1W Co1 O3 92.26(13) . . ?
N2 Co1 O3 155.82(13) 1_556 . ?
O4 Co1 N1 88.25(13) 1_655 . ?
O1W Co1 N1 178.77(13) . . ?
N2 Co1 N1 85.82(14) 1_556 . ?
O3 Co1 N1 88.90(13) . . ?
O4 Co1 O2 167.11(13) 1_655 . ?
O1W Co1 O2 93.75(13) . . ?
N2 Co1 O2 96.69(13) 1_556 . ?
O3 Co1 O2 59.45(12) . . ?
N1 Co1 O2 87.19(13) . . ?
C1 N1 C5 116.2(4) . . ?
C1 N1 Co1 124.0(3) . . ?
C5 N1 Co1 119.8(3) . . ?
C30 N2 C31 116.1(4) . . ?
C30 N2 Co1 124.4(3) . 1_554 ?
C31 N2 Co1 119.4(3) . 1_554 ?
C15 N3 C14 115.7(5) . . ?
C25 N4 C26 117.3(4) . . ?
C17 O1 C8 120.2(3) . . ?
C33 O2 Co1 88.2(3) . . ?
C33 O3 Co1 92.5(3) . . ?
C42 O4 Co1 131.3(3) . 1_455 ?
Co1 O1W H1WA 109.6 . . ?
Co1 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.3(8) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C6 178.7(5) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C6 C3 C4 C5 -179.1(4) . . . . ?
C3 C4 C5 N1 0.6(7) . . . . ?
C2 C3 C6 C7 26.0(7) . . . . ?
C4 C3 C6 C7 -155.2(5) . . . . ?
C2 C3 C6 C11 -150.8(5) . . . . ?
C4 C3 C6 C11 28.1(7) . . . . ?
C11 C6 C7 C8 -0.9(7) . . . . ?
C3 C6 C7 C8 -177.7(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C7 C8 O1 -173.9(4) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
O1 C8 C9 C10 174.7(4) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C8 C9 C10 C12 -178.2(4) . . . . ?
C7 C6 C11 C10 0.7(7) . . . . ?
C3 C6 C11 C10 177.5(4) . . . . ?
C9 C10 C11 C6 0.3(7) . . . . ?
C12 C10 C11 C6 177.4(4) . . . . ?
C9 C10 C12 C13 39.5(7) . . . . ?
C11 C10 C12 C13 -137.5(5) . . . . ?
C9 C10 C12 C16 -139.4(5) . . . . ?
C11 C10 C12 C16 43.6(7) . . . . ?
C16 C12 C13 C14 -2.6(9) . . . . ?
C10 C12 C13 C14 178.5(5) . . . . ?
C12 C13 C14 N3 1.6(11) . . . . ?
C13 C12 C16 C15 1.4(8) . . . . ?
C10 C12 C16 C15 -179.7(5) . . . . ?
N3 C15 C16 C12 1.0(9) . . . . ?
O1 C17 C18 C19 173.3(4) . . . . ?
C22 C17 C18 C19 -1.1(6) . . . . ?
C17 C18 C19 C20 2.4(6) . . . . ?
C17 C18 C19 C28 -172.2(4) . . . . ?
C18 C19 C20 C21 -3.3(7) . . . . ?
C28 C19 C20 C21 171.4(4) . . . . ?
C19 C20 C21 C22 2.7(7) . . . . ?
C19 C20 C21 C23 -174.7(4) . . . . ?
C20 C21 C22 C17 -1.3(6) . . . . ?
C23 C21 C22 C17 176.1(4) . . . . ?
C18 C17 C22 C21 0.5(6) . . . . ?
O1 C17 C22 C21 -174.3(4) . . . . ?
C22 C21 C23 C24 30.6(6) . . . . ?
C20 C21 C23 C24 -152.0(4) . . . . ?
C22 C21 C23 C27 -148.0(4) . . . . ?
C20 C21 C23 C27 29.3(7) . . . . ?
C27 C23 C24 C25 1.3(7) . . . . ?
C21 C23 C24 C25 -177.4(5) . . . . ?
C23 C24 C25 N4 0.5(8) . . . . ?
N4 C26 C27 C23 -0.7(8) . . . . ?
C24 C23 C27 C26 -1.2(7) . . . . ?
C21 C23 C27 C26 177.5(4) . . . . ?
C20 C19 C28 C32 -32.2(7) . . . . ?
C18 C19 C28 C32 142.4(5) . . . . ?
C20 C19 C28 C29 149.9(4) . . . . ?
C18 C19 C28 C29 -35.5(6) . . . . ?
C32 C28 C29 C30 -0.5(7) . . . . ?
C19 C28 C29 C30 177.5(4) . . . . ?
C28 C29 C30 N2 1.1(8) . . . . ?
C29 C28 C32 C31 0.1(7) . . . . ?
C19 C28 C32 C31 -177.9(5) . . . . ?
N2 C31 C32 C28 -0.3(9) . . . . ?
O2 C33 C34 C35 23.0(8) . . . . ?
O3 C33 C34 C35 -165.1(6) . . . . ?
O2 C33 C34 C38 133.0(6) . . . . ?
O3 C33 C34 C38 -55.2(7) . . . . ?
C33 C34 C35 C40 47.1(12) . . . . ?
C38 C34 C35 C40 -68.6(11) . . . . ?
C33 C34 C35 C39 -78.1(8) . . . . ?
C38 C34 C35 C39 166.1(7) . . . . ?
C33 C34 C35 C36 167.7(5) . . . . ?
C38 C34 C35 C36 52.0(7) . . . . ?
C40 C35 C36 C41 179.7(10) . . . . ?
C39 C35 C36 C41 -52.1(11) . . . . ?
C34 C35 C36 C41 60.0(9) . . . . ?
C40 C35 C36 C42 -47.2(11) . . . . ?
C39 C35 C36 C42 81.0(8) . . . . ?
C34 C35 C36 C42 -166.9(5) . . . . ?
C40 C35 C36 C37 69.5(10) . . . . ?
C39 C35 C36 C37 -162.3(8) . . . . ?
C34 C35 C36 C37 -50.2(7) . . . . ?
C41 C36 C37 C38 -93.6(9) . . . . ?
C42 C36 C37 C38 149.3(7) . . . . ?
C35 C36 C37 C38 28.9(9) . . . . ?
C36 C37 C38 C34 3.7(10) . . . . ?
C33 C34 C38 C37 -155.7(7) . . . . ?
C35 C34 C38 C37 -34.7(9) . . . . ?
C41 C36 C42 O5 -126.8(8) . . . . ?
C35 C36 C42 O5 96.4(7) . . . . ?
C37 C36 C42 O5 -14.9(8) . . . . ?
C41 C36 C42 O4 50.9(8) . . . . ?
C35 C36 C42 O4 -86.0(7) . . . . ?
C37 C36 C42 O4 162.7(6) . . . . ?
C2 C1 N1 C5 0.2(7) . . . . ?
C2 C1 N1 Co1 178.9(4) . . . . ?
C4 C5 N1 C1 -0.6(7) . . . . ?
C4 C5 N1 Co1 -179.5(4) . . . . ?
O4 Co1 N1 C1 -18.2(4) 1_655 . . . ?
O1W Co1 N1 C1 -71(7) . . . . ?
N2 Co1 N1 C1 -113.3(4) 1_556 . . . ?
O3 Co1 N1 C1 90.3(4) . . . . ?
O2 Co1 N1 C1 149.8(4) . . . . ?
O4 Co1 N1 C5 160.6(4) 1_655 . . . ?
O1W Co1 N1 C5 108(7) . . . . ?
N2 Co1 N1 C5 65.4(3) 1_556 . . . ?
O3 Co1 N1 C5 -90.9(3) . . . . ?
O2 Co1 N1 C5 -31.5(3) . . . . ?
C29 C30 N2 C31 -1.2(7) . . . . ?
C29 C30 N2 Co1 174.4(4) . . . 1_554 ?
C32 C31 N2 C30 0.8(8) . . . . ?
C32 C31 N2 Co1 -175.0(4) . . . 1_554 ?
C16 C15 N3 C14 -2.0(10) . . . . ?
C13 C14 N3 C15 0.7(11) . . . . ?
C24 C25 N4 C26 -2.3(8) . . . . ?
C27 C26 N4 C25 2.5(8) . . . . ?
C18 C17 O1 C8 36.2(6) . . . . ?
C22 C17 O1 C8 -149.1(4) . . . . ?
C9 C8 O1 C17 60.2(6) . . . . ?
C7 C8 O1 C17 -125.8(4) . . . . ?
O3 C33 O2 Co1 -5.1(5) . . . . ?
C34 C33 O2 Co1 166.6(5) . . . . ?
O4 Co1 O2 C33 -18.0(7) 1_655 . . . ?
O1W Co1 O2 C33 93.5(3) . . . . ?
N2 Co1 O2 C33 -172.8(3) 1_556 . . . ?
O3 Co1 O2 C33 3.0(3) . . . . ?
N1 Co1 O2 C33 -87.4(3) . . . . ?
O2 C33 O3 Co1 5.3(5) . . . . ?
C34 C33 O3 Co1 -166.8(4) . . . . ?
O4 Co1 O3 C33 172.2(3) 1_655 . . . ?
O1W Co1 O3 C33 -96.0(3) . . . . ?
N2 Co1 O3 C33 7.1(5) 1_556 . . . ?
N1 Co1 O3 C33 84.4(3) . . . . ?
O2 Co1 O3 C33 -3.0(3) . . . . ?
O5 C42 O4 Co1 -1.8(8) . . . 1_455 ?
C36 C42 O4 Co1 -179.4(3) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 1002453'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H55 Co2 N9 O8'
_chemical_formula_sum            'C78 H55 Co2 N9 O8'
_chemical_formula_weight         1364.17

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'
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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd
_symmetry_space_group_name_hall  ' -I 4bd 2c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x, y+1/2, -z'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   24.8128(14)
_cell_length_b                   24.8128(14)
_cell_length_c                   44.811(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27589(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7268
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      20.896

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11264
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73876
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6084
_reflns_number_gt                4730
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1008P)²+8.3583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6084
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.04938(13) 0.36127(12) 0.02834(7) 0.0393(7) Uani 1 1 d . . .
H1 H -0.0665 0.3569 0.0466 0.050(10) Uiso 1 1 calc R . .
C2 C -0.00938(12) 0.32515(12) 0.02069(7) 0.0386(7) Uani 1 1 d . . .
H2 H 0.0002 0.2977 0.0338 0.039(8) Uiso 1 1 calc R . .
C3 C 0.01659(11) 0.32992(12) -0.00678(6) 0.0354(7) Uani 1 1 d . . .
C4 C -0.00025(13) 0.37172(13) -0.02514(7) 0.0446(8) Uani 1 1 d . . .
H4 H 0.0154 0.3764 -0.0438 0.057(11) Uiso 1 1 calc R . .
C5 C -0.04008(14) 0.40611(14) -0.01572(7) 0.0491(8) Uani 1 1 d . . .
H5 H -0.0506 0.4337 -0.0285 0.110(17) Uiso 1 1 calc R . .
C6 C 0.06169(11) 0.29363(11) -0.01526(7) 0.0343(7) Uani 1 1 d . . .
C7 C 0.09684(12) 0.27400(12) 0.00680(7) 0.0364(7) Uani 1 1 d . . .
H7 H 0.0927 0.2847 0.0266 0.046(9) Uiso 1 1 calc R . .
C8 C 0.13734(12) 0.23894(11) -0.00100(7) 0.0346(7) Uani 1 1 d . . .
C9 C 0.14499(12) 0.22273(12) -0.03016(7) 0.0370(7) Uani 1 1 d . . .
H9 H 0.1727 0.1990 -0.0349 0.046(9) Uiso 1 1 calc R . .
C10 C 0.11101(12) 0.24210(12) -0.05240(6) 0.0345(7) Uani 1 1 d . . .
C11 C 0.06978(12) 0.27754(12) -0.04463(7) 0.0365(7) Uani 1 1 d . . .
H11 H 0.0471 0.2908 -0.0595 0.037(8) Uiso 1 1 calc R . .
C12 C 0.11980(12) 0.22571(13) -0.08406(7) 0.0395(7) Uani 1 1 d . . .
C13 C 0.14223(14) 0.17655(14) -0.09170(8) 0.0495(8) Uani 1 1 d . . .
H13 H 0.1513 0.1518 -0.0769 0.055(10) Uiso 1 1 calc R . .
C14 C 0.15109(14) 0.16437(16) -0.12150(8) 0.0558(9) Uani 1 1 d . . .
H14 H 0.1662 0.1310 -0.1260 0.057(10) Uiso 1 1 calc R . .
C15 C 0.11861(16) 0.24435(16) -0.13640(8) 0.0570(10) Uani 1 1 d . . .
H15 H 0.1106 0.2686 -0.1516 0.070(12) Uiso 1 1 calc R . .
C16 C 0.10803(14) 0.25974(14) -0.10749(7) 0.0466(8) Uani 1 1 d . . .
H16 H 0.0928 0.2933 -0.1037 0.065(11) Uiso 1 1 calc R . .
C17 C 0.19189(12) 0.24532(12) 0.04330(6) 0.0348(7) Uani 1 1 d . . .
C18 C 0.19330(12) 0.22191(12) 0.07099(7) 0.0382(7) Uani 1 1 d . . .
H18 H 0.1762 0.1890 0.0740 0.037(8) Uiso 1 1 calc R . .
C19 C 0.21960(12) 0.24628(12) 0.09451(6) 0.0361(7) Uani 1 1 d . . .
C20 C 0.24572(12) 0.29584(12) 0.08936(6) 0.0365(7) Uani 1 1 d . . .
H20 H 0.2645 0.3125 0.1048 0.049(9) Uiso 1 1 calc R . .
C21 C 0.24371(12) 0.32021(11) 0.06128(6) 0.0346(7) Uani 1 1 d . . .
C22 C 0.21554(11) 0.29520(12) 0.03821(7) 0.0357(7) Uani 1 1 d . . .
H22 H 0.2126 0.3117 0.0196 0.040(8) Uiso 1 1 calc R . .
C23 C 0.27208(12) 0.37168(12) 0.05542(6) 0.0343(7) Uani 1 1 d . . .
C24 C 0.32567(13) 0.37946(13) 0.06378(8) 0.0454(8) Uani 1 1 d . . .
H24 H 0.3442 0.3523 0.0738 0.056(10) Uiso 1 1 calc R . .
C25 C 0.35118(13) 0.42720(13) 0.05729(8) 0.0450(8) Uani 1 1 d . . .
H25 H 0.3871 0.4309 0.0629 0.045(9) Uiso 1 1 calc R . .
C26 C 0.27617(13) 0.46150(13) 0.03576(7) 0.0413(8) Uani 1 1 d . . .
H26 H 0.2581 0.4899 0.0266 0.034(8) Uiso 1 1 calc R . .
C27 C 0.24833(13) 0.41428(13) 0.04068(8) 0.0429(8) Uani 1 1 d . . .
H27 H 0.2130 0.4111 0.0340 0.074(13) Uiso 1 1 calc R . .
C28 C 0.21956(11) 0.22035(12) 0.12446(7) 0.0356(7) Uani 1 1 d . . .
C29 C 0.21054(15) 0.16482(13) 0.12747(7) 0.0512(9) Uani 1 1 d . . .
H29 H 0.2055 0.1436 0.1106 0.069(12) Uiso 1 1 calc R . .
C30 C 0.20912(15) 0.14166(14) 0.15527(8) 0.0513(9) Uani 1 1 d . . .
H30 H 0.2032 0.1047 0.1565 0.055(10) Uiso 1 1 calc R . .
C31 C 0.22542(14) 0.22158(13) 0.17798(7) 0.0445(8) Uani 1 1 d . . .
H31 H 0.2307 0.2416 0.1953 0.044(9) Uiso 1 1 calc R . .
C32 C 0.22808(14) 0.24813(13) 0.15101(7) 0.0447(8) Uani 1 1 d . . .
H32 H 0.2356 0.2848 0.1506 0.054(10) Uiso 1 1 calc R . .
C33 C -0.11718(12) 0.51143(13) -0.02005(7) 0.0372(7) Uani 1 1 d . . .
C34 C -0.11496(12) 0.54234(12) -0.04808(7) 0.0380(7) Uani 1 1 d . . .
C35 C -0.09044(14) 0.59280(14) -0.04865(7) 0.0495(9) Uani 1 1 d . . .
H35 H -0.0736 0.6057 -0.0315 0.062(11) Uiso 1 1 calc R . .
C36 C -0.09061(16) 0.62362(15) -0.07376(8) 0.0574(10) Uani 1 1 d . . .
H36 H -0.0744 0.6574 -0.0735 0.051(10) Uiso 1 1 calc R . .
C37 C -0.11478(15) 0.60510(15) -0.09987(7) 0.0532(9) Uani 1 1 d . . .
C38 C -0.13732(14) 0.55395(14) -0.09991(7) 0.0467(8) Uani 1 1 d . . .
H38 H -0.1520 0.5401 -0.1174 0.063(11) Uiso 1 1 calc R . .
C39 C -0.13818(13) 0.52357(13) -0.07436(7) 0.0415(7) Uani 1 1 d . . .
H39 H -0.1546 0.4899 -0.0746 0.039(8) Uiso 1 1 calc R . .
Co1 Co -0.121828(16) 0.462992(16) 0.028057(9) 0.03469(16) Uani 1 1 d . . .
N1 N -0.06490(10) 0.40225(10) 0.01095(6) 0.0406(6) Uani 1 1 d . . .
N2 N 0.13944(13) 0.19726(14) -0.14402(7) 0.0585(8) Uani 1 1 d . . .
N3 N 0.32769(10) 0.46859(10) 0.04339(5) 0.0358(6) Uani 1 1 d . . .
N4 N 0.21577(10) 0.16920(10) 0.18075(5) 0.0363(6) Uani 1 1 d . . .
N5 N -0.11248(13) 0.63752(13) -0.1250 0.0716(15) Uani 1 2 d SD . .
O1 O 0.16964(9) 0.21475(8) 0.02048(5) 0.0439(5) Uani 1 1 d . . .
O2 O -0.08499(9) 0.52193(8) 0.00091(5) 0.0432(5) Uani 1 1 d . . .
O3 O -0.15194(9) 0.47440(9) -0.01678(5) 0.0439(5) Uani 1 1 d . . .
O4 O -0.17669(10) 0.40465(10) 0.03884(6) 0.0615(7) Uani 1 1 d . . .
H4A H -0.1735 0.3785 0.0267 0.092 Uiso 1 1 d R . .
H5A H -0.0865(6) 0.6635(6) -0.1250 0.11(2) Uiso 1 2 d SD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(4) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(4) . ?
C3 C6 1.486(4) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(4) . ?
C5 H5 0.9300 . ?
C6 C11 1.390(4) . ?
C6 C7 1.405(4) . ?
C7 C8 1.374(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(4) . ?
C8 O1 1.389(3) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(4) . ?
C10 C12 1.492(4) . ?
C11 H11 0.9300 . ?
C12 C16 1.379(5) . ?
C12 C13 1.384(4) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 N2 1.330(5) . ?
C14 H14 0.9300 . ?
C15 N2 1.323(5) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.371(4) . ?
C17 O1 1.388(3) . ?
C17 C22 1.389(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(4) . ?
C19 C28 1.488(4) . ?
C20 C21 1.397(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 C23 1.482(4) . ?
C22 H22 0.9300 . ?
C23 C27 1.379(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 N3 1.335(4) . ?
C25 H25 0.9300 . ?
C26 N3 1.335(4) . ?
C26 C27 1.378(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C32 1.391(4) . ?
C28 C29 1.403(4) . ?
C29 C30 1.372(5) . ?
C29 H29 0.9300 . ?
C30 N4 1.341(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.327(4) . ?
C31 C32 1.378(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O2 1.260(4) . ?
C33 O3 1.269(4) . ?
C33 C34 1.472(4) . ?
C34 C39 1.392(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.360(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9300 . ?
C37 N5 1.385(4) . ?
C37 C38 1.387(5) . ?
C38 C39 1.371(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
Co1 O4 2.045(2) . ?
Co1 N4 2.109(2) 14_444 ?
Co1 O2 2.110(2) . ?
Co1 O3 2.162(2) . ?
Co1 N1 2.203(3) . ?
Co1 N3 2.219(2) 23_565 ?
N3 Co1 2.219(2) 23_665 ?
N4 Co1 2.109(2) 14_444 ?
N5 C37 1.385(4) 6_454 ?
N5 H5A 0.91(2) . ?
O4 H4A 0.8498 . ?

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
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 C6 121.9(3) . . ?
C2 C3 C6 121.5(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C11 C6 C7 118.5(3) . . ?
C11 C6 C3 121.7(3) . . ?
C7 C6 C3 119.9(3) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 O1 121.3(3) . . ?
C9 C8 O1 116.8(3) . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 C12 119.9(3) . . ?
C11 C10 C12 121.1(3) . . ?
C6 C11 C10 121.6(3) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C16 C12 C13 115.9(3) . . ?
C16 C12 C10 121.8(3) . . ?
C13 C12 C10 122.3(3) . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C13 124.2(3) . . ?
N2 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N2 C15 C16 124.3(4) . . ?
N2 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C12 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C12 C16 H16 119.8 . . ?
C18 C17 O1 116.5(3) . . ?
C18 C17 C22 121.0(3) . . ?
O1 C17 C22 122.3(3) . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 C28 120.0(3) . . ?
C20 C19 C28 121.7(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C23 119.4(3) . . ?
C20 C21 C23 121.0(3) . . ?
C17 C22 C21 119.2(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C27 C23 C24 115.5(3) . . ?
C27 C23 C21 122.8(3) . . ?
C24 C23 C21 121.6(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N3 C25 C24 124.1(3) . . ?
N3 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
N3 C26 C27 123.4(3) . . ?
N3 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C23 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C23 C27 H27 119.5 . . ?
C32 C28 C29 115.4(3) . . ?
C32 C28 C19 123.8(3) . . ?
C29 C28 C19 120.8(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N4 C30 C29 123.8(3) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N4 C31 C32 124.0(3) . . ?
N4 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C31 C32 C28 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C28 C32 H32 119.8 . . ?
O2 C33 O3 119.6(3) . . ?
O2 C33 C34 120.3(3) . . ?
O3 C33 C34 120.1(3) . . ?
C39 C34 C35 117.8(3) . . ?
C39 C34 C33 122.1(3) . . ?
C35 C34 C33 120.0(3) . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
N5 C37 C38 123.2(3) . . ?
N5 C37 C36 118.3(3) . . ?
C38 C37 C36 118.5(3) . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
O4 Co1 N4 97.91(10) . 14_444 ?
O4 Co1 O2 156.21(10) . . ?
N4 Co1 O2 105.83(9) 14_444 . ?
O4 Co1 O3 94.72(10) . . ?
N4 Co1 O3 167.36(9) 14_444 . ?
O2 Co1 O3 61.53(8) . . ?
O4 Co1 N1 91.41(10) . . ?
N4 Co1 N1 91.00(9) 14_444 . ?
O2 Co1 N1 89.76(9) . . ?
O3 Co1 N1 89.30(9) . . ?
O4 Co1 N3 95.31(10) . 23_565 ?
N4 Co1 N3 88.65(9) 14_444 23_565 ?
O2 Co1 N3 83.85(9) . 23_565 ?
O3 Co1 N3 89.57(9) . 23_565 ?
N1 Co1 N3 173.25(10) . 23_565 ?
C1 N1 C5 116.0(3) . . ?
C1 N1 Co1 120.1(2) . . ?
C5 N1 Co1 123.6(2) . . ?
C15 N2 C14 115.5(3) . . ?
C25 N3 C26 115.9(3) . . ?
C25 N3 Co1 119.1(2) . 23_665 ?
C26 N3 Co1 124.2(2) . 23_665 ?
C31 N4 C30 116.2(3) . . ?
C31 N4 Co1 124.1(2) . 14_444 ?
C30 N4 Co1 119.7(2) . 14_444 ?
C37 N5 C37 127.8(4) 6_454 . ?
C37 N5 H5A 116.1(2) 6_454 . ?
C37 N5 H5A 116.1(2) . . ?
C17 O1 C8 120.3(2) . . ?
C33 O2 Co1 90.68(18) . . ?
C33 O3 Co1 88.13(18) . . ?
Co1 O4 H4A 109.0 . . ?

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
N1 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C6 176.9(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C6 C3 C4 C5 -176.4(3) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C4 C3 C6 C11 -36.6(4) . . . . ?
C2 C3 C6 C11 146.4(3) . . . . ?
C4 C3 C6 C7 144.5(3) . . . . ?
C2 C3 C6 C7 -32.5(4) . . . . ?
C11 C6 C7 C8 -1.2(4) . . . . ?
C3 C6 C7 C8 177.7(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C6 C7 C8 O1 -173.9(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
O1 C8 C9 C10 174.8(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C12 178.6(3) . . . . ?
C7 C6 C11 C10 1.1(4) . . . . ?
C3 C6 C11 C10 -177.8(3) . . . . ?
C9 C10 C11 C6 -0.4(5) . . . . ?
C12 C10 C11 C6 -179.1(3) . . . . ?
C9 C10 C12 C16 -147.7(3) . . . . ?
C11 C10 C12 C16 31.0(5) . . . . ?
C9 C10 C12 C13 29.5(5) . . . . ?
C11 C10 C12 C13 -151.7(3) . . . . ?
C16 C12 C13 C14 -0.4(5) . . . . ?
C10 C12 C13 C14 -177.8(3) . . . . ?
C12 C13 C14 N2 0.1(6) . . . . ?
N2 C15 C16 C12 0.9(6) . . . . ?
C13 C12 C16 C15 -0.1(5) . . . . ?
C10 C12 C16 C15 177.3(3) . . . . ?
O1 C17 C18 C19 173.0(3) . . . . ?
C22 C17 C18 C19 -2.0(5) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C17 C18 C19 C28 178.9(3) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C28 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C19 C20 C21 C23 -178.6(3) . . . . ?
C18 C17 C22 C21 3.7(4) . . . . ?
O1 C17 C22 C21 -171.0(3) . . . . ?
C20 C21 C22 C17 -2.7(4) . . . . ?
C23 C21 C22 C17 176.0(3) . . . . ?
C22 C21 C23 C27 47.5(4) . . . . ?
C20 C21 C23 C27 -133.9(3) . . . . ?
C22 C21 C23 C24 -130.5(3) . . . . ?
C20 C21 C23 C24 48.2(4) . . . . ?
C27 C23 C24 C25 0.2(5) . . . . ?
C21 C23 C24 C25 178.3(3) . . . . ?
C23 C24 C25 N3 0.8(6) . . . . ?
N3 C26 C27 C23 3.2(5) . . . . ?
C24 C23 C27 C26 -2.1(5) . . . . ?
C21 C23 C27 C26 179.9(3) . . . . ?
C18 C19 C28 C32 -157.4(3) . . . . ?
C20 C19 C28 C32 22.1(5) . . . . ?
C18 C19 C28 C29 22.4(4) . . . . ?
C20 C19 C28 C29 -158.0(3) . . . . ?
C32 C28 C29 C30 1.7(5) . . . . ?
C19 C28 C29 C30 -178.2(3) . . . . ?
C28 C29 C30 N4 0.2(6) . . . . ?
N4 C31 C32 C28 1.1(5) . . . . ?
C29 C28 C32 C31 -2.3(5) . . . . ?
C19 C28 C32 C31 177.5(3) . . . . ?
O2 C33 C34 C39 161.7(3) . . . . ?
O3 C33 C34 C39 -19.0(5) . . . . ?
O2 C33 C34 C35 -20.2(4) . . . . ?
O3 C33 C34 C35 159.0(3) . . . . ?
C39 C34 C35 C36 2.1(5) . . . . ?
C33 C34 C35 C36 -176.1(3) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C35 C36 C37 N5 -178.3(3) . . . . ?
C35 C36 C37 C38 -1.8(6) . . . . ?
N5 C37 C38 C39 179.6(3) . . . . ?
C36 C37 C38 C39 3.3(6) . . . . ?
C37 C38 C39 C34 -2.2(5) . . . . ?
C35 C34 C39 C38 -0.5(5) . . . . ?
C33 C34 C39 C38 177.6(3) . . . . ?
C2 C1 N1 C5 1.9(5) . . . . ?
C2 C1 N1 Co1 -172.2(2) . . . . ?
C4 C5 N1 C1 -1.4(5) . . . . ?
C4 C5 N1 Co1 172.5(3) . . . . ?
O4 Co1 N1 C1 -54.9(2) . . . . ?
N4 Co1 N1 C1 43.0(2) 14_444 . . . ?
O2 Co1 N1 C1 148.8(2) . . . . ?
O3 Co1 N1 C1 -149.7(2) . . . . ?
N3 Co1 N1 C1 129.9(7) 23_565 . . . ?
O4 Co1 N1 C5 131.4(3) . . . . ?
N4 Co1 N1 C5 -130.7(3) 14_444 . . . ?
O2 Co1 N1 C5 -24.9(3) . . . . ?
O3 Co1 N1 C5 36.7(3) . . . . ?
N3 Co1 N1 C5 -43.8(9) 23_565 . . . ?
C16 C15 N2 C14 -1.2(6) . . . . ?
C13 C14 N2 C15 0.7(6) . . . . ?
C24 C25 N3 C26 0.1(5) . . . . ?
C24 C25 N3 Co1 -169.9(3) . . . 23_665 ?
C27 C26 N3 C25 -2.1(5) . . . . ?
C27 C26 N3 Co1 167.4(3) . . . 23_665 ?
C32 C31 N4 C30 0.9(5) . . . . ?
C32 C31 N4 Co1 178.9(3) . . . 14_444 ?
C29 C30 N4 C31 -1.6(5) . . . . ?
C29 C30 N4 Co1 -179.7(3) . . . 14_444 ?
C38 C37 N5 C37 23.1(3) . . . 6_454 ?
C36 C37 N5 C37 -160.6(4) . . . 6_454 ?
C18 C17 O1 C8 141.0(3) . . . . ?
C22 C17 O1 C8 -44.1(4) . . . . ?
C7 C8 O1 C17 -46.9(4) . . . . ?
C9 C8 O1 C17 138.2(3) . . . . ?
O3 C33 O2 Co1 -1.7(3) . . . . ?
C34 C33 O2 Co1 177.6(3) . . . . ?
O4 Co1 O2 C33 -2.7(3) . . . . ?
N4 Co1 O2 C33 -178.71(17) 14_444 . . . ?
O3 Co1 O2 C33 0.98(16) . . . . ?
N1 Co1 O2 C33 90.31(18) . . . . ?
N3 Co1 O2 C33 -91.88(18) 23_565 . . . ?
O2 C33 O3 Co1 1.7(3) . . . . ?
C34 C33 O3 Co1 -177.6(3) . . . . ?
O4 Co1 O3 C33 177.55(18) . . . . ?
N4 Co1 O3 C33 0.4(5) 14_444 . . . ?
O2 Co1 O3 C33 -0.98(16) . . . . ?
N1 Co1 O3 C33 -91.08(18) . . . . ?
N3 Co1 O3 C33 82.26(18) 23_565 . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.125 198 80 ' '
2 0.000 0.750 0.375 198 80 ' '
3 0.000 0.250 0.625 198 80 ' '
4 0.000 0.750 0.875 198 80 ' '
5 0.119 1.000 0.250 21 3 ' '
6 0.119 0.500 0.750 21 3 ' '
7 0.235 1.016 0.124 89 47 ' '
8 0.235 -0.016 0.376 89 47 ' '
9 0.235 0.484 0.624 89 47 ' '
10 0.235 0.516 0.876 89 47 ' '
11 0.266 0.516 0.125 90 48 ' '
12 0.266 0.484 0.375 90 48 ' '
13 0.266 0.984 0.625 90 48 ' '
14 0.266 0.016 0.875 89 48 ' '
15 0.250 0.633 0.000 19 2 ' '
16 0.250 0.367 0.500 18 2 ' '
17 0.250 0.867 0.500 18 2 ' '
18 0.250 0.133 1.000 19 2 ' '
19 0.383 0.500 0.250 19 2 ' '
20 0.383 0.000 0.750 19 2 ' '
21 0.500 0.750 0.125 198 80 ' '
22 0.500 0.250 0.375 198 80 ' '
23 0.500 0.750 0.625 198 80 ' '
24 0.500 0.250 0.875 198 80 ' '
25 0.619 0.000 0.250 21 3 ' '
26 0.619 0.500 0.750 21 3 ' '
27 0.735 -0.016 0.124 89 47 ' '
28 0.735 1.016 0.376 89 47 ' '
29 0.735 0.516 0.624 89 47 ' '
30 0.735 0.484 0.876 89 47 ' '
31 0.766 0.484 0.125 90 48 ' '
32 0.766 0.516 0.375 89 48 ' '
33 0.766 0.016 0.625 90 48 ' '
34 0.766 0.984 0.875 90 48 ' '
35 0.750 0.367 0.000 18 2 ' '
36 0.750 0.633 0.500 19 2 ' '
37 0.750 0.133 0.500 19 2 ' '
38 0.750 0.867 1.000 18 2 ' '
39 0.883 0.500 0.250 19 2 ' '
40 0.883 1.000 0.750 19 2 ' '
_platon_squeeze_details          
;
;



_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 1002454'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H74 N8 Ni2 O15'
_chemical_formula_sum            'C80 H74 N8 Ni2 O15'
_chemical_formula_weight         1504.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_hall  -P1

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

_cell_length_a                   10.7106(19)
_cell_length_b                   12.991(2)
_cell_length_c                   13.191(2)
_cell_angle_alpha                86.517(2)
_cell_angle_beta                 87.155(2)
_cell_angle_gamma                78.985(2)
_cell_volume                     1796.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6245
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.491

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8504
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16304
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.56
_reflns_number_total             8124
_reflns_number_gt                6878
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.6358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8124
_refine_ls_number_parameters     486
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
O1W O 0.7886(12) 0.9046(10) 0.5016(6) 0.200(6) Uani 0.50 1 d P . .
H1WD H 0.7961 0.9060 0.4371 0.240 Uiso 0.50 1 d PR . .
H1WA H 0.7393 0.8629 0.5222 0.300 Uiso 0.50 1 d PR . .
O2W O 0.7310(2) 0.71784(18) 0.3172(2) 0.0602(6) Uani 1 1 d . . .
H2WA H 0.7400 0.7307 0.3786 0.090 Uiso 1 1 d R . .
H2WC H 0.6995 0.7744 0.2844 0.090 Uiso 1 1 d R . .
C1 C 0.7186(2) 0.1755(2) 0.3382(2) 0.0337(5) Uani 1 1 d . . .
H1 H 0.7839 0.1666 0.2886 0.040 Uiso 1 1 calc R . .
C2 C 0.7143(2) 0.25324(19) 0.40481(19) 0.0309(5) Uani 1 1 d . . .
H2 H 0.7770 0.2941 0.4005 0.037 Uiso 1 1 calc R . .
C3 C 0.6163(2) 0.27108(17) 0.47887(17) 0.0244(4) Uani 1 1 d . . .
C4 C 0.5292(2) 0.2038(2) 0.48297(18) 0.0311(5) Uani 1 1 d . . .
H4 H 0.4630 0.2112 0.5319 0.037 Uiso 1 1 calc R . .
C5 C 0.5410(2) 0.12569(19) 0.41423(19) 0.0312(5) Uani 1 1 d . . .
H5 H 0.4824 0.0811 0.4191 0.037 Uiso 1 1 calc R . .
C6 C 0.6067(2) 0.35819(18) 0.54783(17) 0.0253(4) Uani 1 1 d . . .
C7 C 0.7128(2) 0.40191(19) 0.56405(18) 0.0291(5) Uani 1 1 d . . .
H7 H 0.7907 0.3747 0.5325 0.035 Uiso 1 1 calc R . .
C8 C 0.7040(2) 0.4857(2) 0.62676(19) 0.0310(5) Uani 1 1 d . . .
C9 C 0.5871(2) 0.5257(2) 0.67495(18) 0.0322(5) Uani 1 1 d . . .
H9 H 0.5795 0.5816 0.7171 0.039 Uiso 1 1 calc R . .
C10 C 0.4832(2) 0.48114(18) 0.65921(17) 0.0270(5) Uani 1 1 d . . .
C11 C 0.4904(2) 0.39918(18) 0.59670(17) 0.0266(5) Uani 1 1 d . . .
H11 H 0.4185 0.3712 0.5870 0.032 Uiso 1 1 calc R . .
C12 C 0.8169(3) 0.5345(2) 0.6377(2) 0.0369(6) Uani 1 1 d . . .
C13 C 0.9390(3) 0.4740(2) 0.6459(2) 0.0443(7) Uani 1 1 d . . .
H13 H 0.9511 0.4011 0.6469 0.053 Uiso 1 1 calc R . .
C14 C 1.0420(3) 0.5231(3) 0.6526(3) 0.0531(8) Uani 1 1 d . . .
H14 H 1.1225 0.4813 0.6577 0.064 Uiso 1 1 calc R . .
C15 C 0.9151(4) 0.6844(3) 0.6444(4) 0.0722(12) Uani 1 1 d . . .
H15 H 0.9058 0.7571 0.6436 0.087 Uiso 1 1 calc R . .
C16 C 0.8059(3) 0.6422(3) 0.6374(3) 0.0559(9) Uani 1 1 d . . .
H16 H 0.7266 0.6860 0.6326 0.067 Uiso 1 1 calc R . .
C17 C 0.3419(2) 0.51135(18) 0.80357(17) 0.0260(4) Uani 1 1 d . . .
C18 C 0.2423(2) 0.58333(18) 0.84529(18) 0.0278(5) Uani 1 1 d . . .
H18 H 0.1994 0.6387 0.8047 0.033 Uiso 1 1 calc R . .
C19 C 0.2069(2) 0.57243(18) 0.94735(18) 0.0283(5) Uani 1 1 d . . .
C20 C 0.2729(2) 0.48904(18) 1.00733(18) 0.0298(5) Uani 1 1 d . . .
H20 H 0.2513 0.4823 1.0763 0.036 Uiso 1 1 calc R . .
C21 C 0.3711(2) 0.41572(18) 0.96441(18) 0.0273(5) Uani 1 1 d . . .
C22 C 0.4054(2) 0.42756(18) 0.86200(18) 0.0274(5) Uani 1 1 d . . .
H22 H 0.4708 0.3793 0.8329 0.033 Uiso 1 1 calc R . .
C23 C 0.0966(2) 0.64659(19) 0.98929(19) 0.0305(5) Uani 1 1 d . . .
C24 C 0.0673(3) 0.7508(2) 0.9527(2) 0.0371(6) Uani 1 1 d . . .
H24 H 0.1202 0.7773 0.9040 0.045 Uiso 1 1 calc R . .
C25 C -0.0420(3) 0.8144(2) 0.9900(2) 0.0420(6) Uani 1 1 d . . .
H25 H -0.0604 0.8838 0.9647 0.050 Uiso 1 1 calc R . .
C26 C -0.0925(3) 0.6829(2) 1.0974(2) 0.0406(6) Uani 1 1 d . . .
H26 H -0.1461 0.6595 1.1475 0.049 Uiso 1 1 calc R . .
C27 C 0.0147(3) 0.6134(2) 1.0651(2) 0.0360(6) Uani 1 1 d . . .
H27 H 0.0321 0.5452 1.0935 0.043 Uiso 1 1 calc R . .
C28 C 0.4326(2) 0.32148(18) 1.02520(17) 0.0273(5) Uani 1 1 d . . .
C29 C 0.3694(2) 0.2785(2) 1.1069(2) 0.0360(6) Uani 1 1 d . . .
H29 H 0.2872 0.3105 1.1265 0.043 Uiso 1 1 calc R . .
C30 C 0.5549(2) 0.2686(2) 1.0004(2) 0.0350(5) Uani 1 1 d . . .
H30 H 0.6019 0.2944 0.9468 0.042 Uiso 1 1 calc R . .
C31 C 0.6063(2) 0.1781(2) 1.05492(19) 0.0355(6) Uani 1 1 d . . .
H31 H 0.6875 0.1434 1.0359 0.043 Uiso 1 1 calc R . .
C32 C 0.4285(2) 0.1882(2) 1.1590(2) 0.0357(6) Uani 1 1 d . . .
H32 H 0.3847 0.1616 1.2141 0.043 Uiso 1 1 calc R . .
C33 C -0.1237(2) -0.04085(19) 0.22548(19) 0.0287(5) Uani 1 1 d . . .
C34 C 0.0205(2) -0.06209(19) 0.2192(2) 0.0296(5) Uani 1 1 d . . .
H34 H 0.0466 -0.0555 0.1472 0.036 Uiso 1 1 calc R . .
C35 C 0.0853(2) -0.1698(2) 0.2596(2) 0.0367(6) Uani 1 1 d . . .
H35A H 0.0531 -0.2236 0.2266 0.044 Uiso 1 1 calc R . .
H35B H 0.0668 -0.1776 0.3321 0.044 Uiso 1 1 calc R . .
C36 C 0.0693(2) 0.0228(2) 0.2731(2) 0.0394(6) Uani 1 1 d . . .
H36A H 0.0281 0.0916 0.2469 0.047 Uiso 1 1 calc R . .
H36B H 0.0480 0.0170 0.3453 0.047 Uiso 1 1 calc R . .
C37 C 0.2135(2) 0.0114(2) 0.2568(2) 0.0381(6) Uani 1 1 d . . .
H37A H 0.2429 0.0620 0.2963 0.046 Uiso 1 1 calc R . .
H37B H 0.2333 0.0271 0.1856 0.046 Uiso 1 1 calc R . .
C38 C 0.2296(2) -0.18310(19) 0.2392(2) 0.0353(6) Uani 1 1 d . . .
H38A H 0.2705 -0.2518 0.2660 0.042 Uiso 1 1 calc R . .
H38B H 0.2477 -0.1796 0.1664 0.042 Uiso 1 1 calc R . .
C39 C 0.2845(2) -0.09903(19) 0.28755(19) 0.0288(5) Uani 1 1 d . . .
H39 H 0.2728 -0.1091 0.3614 0.035 Uiso 1 1 calc R . .
C40 C 0.4277(2) -0.10832(19) 0.26333(18) 0.0282(5) Uani 1 1 d . . .
N1 N 0.63363(19) 0.11135(16) 0.34056(15) 0.0270(4) Uani 1 1 d . . .
N2 N 0.54508(18) 0.13758(15) 1.13410(15) 0.0275(4) Uani 1 1 d . . .
N3 N 1.0319(3) 0.6274(3) 0.6520(3) 0.0656(9) Uani 1 1 d . . .
N4 N -0.1227(2) 0.78258(19) 1.05990(19) 0.0421(5) Uani 1 1 d . . .
Ni1 Ni 0.63918(2) 0.01149(2) 0.22168(2) 0.02349(12) Uani 1 1 d . . .
O1 O 0.36425(16) 0.52562(14) 0.70036(12) 0.0313(4) Uani 1 1 d . . .
O2 O -0.18089(15) 0.03288(13) 0.16828(14) 0.0310(4) Uani 1 1 d . . .
O3 O -0.18628(16) -0.09099(14) 0.28697(14) 0.0343(4) Uani 1 1 d . . .
O4 O 0.47591(16) -0.03031(13) 0.28048(13) 0.0300(4) Uani 1 1 d . . .
O5 O 0.48829(17) -0.19172(15) 0.22778(18) 0.0439(5) Uani 1 1 d . . .
O6 O 0.64519(18) -0.09000(15) 0.10682(15) 0.0352(4) Uani 1 1 d D . .
H1W H 0.596(4) -0.130(3) 0.133(4) 0.12(2) Uiso 1 1 d D . .
H2W H 0.7121(18) -0.1363(19) 0.099(3) 0.050(10) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W H1WD 0.8501 . ?
O1W H1WA 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WC 0.8501 . ?
C1 N1 1.344(3) . ?
C1 C2 1.371(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(3) . ?
C3 C6 1.480(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.393(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(3) . ?
C8 C12 1.485(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(3) . ?
C10 O1 1.393(3) . ?
C11 H11 0.9300 . ?
C12 C16 1.381(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 N3 1.339(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.331(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.378(3) . ?
C17 C22 1.381(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(3) . ?
C19 C23 1.482(3) . ?
C20 C21 1.399(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 C28 1.484(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(3) . ?
C23 C27 1.400(4) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 N4 1.333(4) . ?
C25 H25 0.9300 . ?
C26 N4 1.343(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.389(4) . ?
C28 C30 1.391(3) . ?
C29 C32 1.382(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(4) . ?
C30 H30 0.9300 . ?
C31 N2 1.340(3) . ?
C31 H31 0.9300 . ?
C32 N2 1.331(3) . ?
C32 H32 0.9300 . ?
C33 O3 1.257(3) . ?
C33 O2 1.263(3) . ?
C33 C34 1.515(3) . ?
C33 Ni1 2.503(2) 1_455 ?
C34 C35 1.516(3) . ?
C34 C36 1.532(3) . ?
C34 H34 0.9800 . ?
C35 C38 1.534(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.528(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C39 1.531(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.521(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.535(3) . ?
C39 H39 0.9800 . ?
C40 O5 1.256(3) . ?
C40 O4 1.258(3) . ?
N1 Ni1 2.087(2) . ?
N2 Ni1 2.0709(19) 1_556 ?
Ni1 O4 2.0327(17) . ?
Ni1 O6 2.0586(18) . ?
Ni1 N2 2.0709(19) 1_554 ?
Ni1 O2 2.0816(17) 1_655 ?
Ni1 O3 2.2535(18) 1_655 ?
Ni1 C33 2.503(2) 1_655 ?
O2 Ni1 2.0816(17) 1_455 ?
O3 Ni1 2.2535(18) 1_455 ?
O6 H1W 0.8500(10) . ?
O6 H2W 0.8500(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
H1WD O1W H1WA 109.5 . . ?
H2WA O2W H2WC 109.5 . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.4(2) . . ?
C4 C3 C6 122.8(2) . . ?
C2 C3 C6 120.8(2) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.0(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C11 118.9(2) . . ?
C7 C6 C3 120.6(2) . . ?
C11 C6 C3 120.5(2) . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 C12 119.7(2) . . ?
C9 C8 C12 120.9(2) . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 O1 118.1(2) . . ?
C9 C10 O1 119.5(2) . . ?
C10 C11 C6 119.5(2) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
C16 C12 C13 117.1(3) . . ?
C16 C12 C8 121.2(3) . . ?
C13 C12 C8 121.7(2) . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N3 C14 C13 123.5(3) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N3 C15 C16 124.3(3) . . ?
N3 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C12 C16 C15 119.1(3) . . ?
C12 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O1 C17 C22 123.5(2) . . ?
O1 C17 C18 115.3(2) . . ?
C22 C17 C18 121.0(2) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 C23 119.2(2) . . ?
C20 C19 C23 121.5(2) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 C28 119.6(2) . . ?
C20 C21 C28 120.7(2) . . ?
C17 C22 C21 119.7(2) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C27 117.2(2) . . ?
C24 C23 C19 121.6(2) . . ?
C27 C23 C19 121.1(2) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N4 C25 C24 124.3(3) . . ?
N4 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N4 C26 C27 123.2(3) . . ?
N4 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C23 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C23 C27 H27 120.2 . . ?
C29 C28 C30 116.4(2) . . ?
C29 C28 C21 121.9(2) . . ?
C30 C28 C21 121.6(2) . . ?
C32 C29 C28 120.1(2) . . ?
C32 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C28 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C28 C30 H30 120.0 . . ?
N2 C31 C30 123.2(2) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N2 C32 C29 123.1(2) . . ?
N2 C32 H32 118.4 . . ?
C29 C32 H32 118.4 . . ?
O3 C33 O2 120.0(2) . . ?
O3 C33 C34 122.6(2) . . ?
O2 C33 C34 117.4(2) . . ?
O3 C33 Ni1 63.91(12) . 1_455 ?
O2 C33 Ni1 56.09(11) . 1_455 ?
C34 C33 Ni1 173.48(18) . 1_455 ?
C35 C34 C33 115.8(2) . . ?
C35 C34 C36 109.6(2) . . ?
C33 C34 C36 109.5(2) . . ?
C35 C34 H34 107.2 . . ?
C33 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C34 C35 C38 109.7(2) . . ?
C34 C35 H35A 109.7 . . ?
C38 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C38 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 C34 110.7(2) . . ?
C37 C36 H36A 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C39 112.5(2) . . ?
C36 C37 H37A 109.1 . . ?
C39 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C39 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C35 111.9(2) . . ?
C39 C38 H38A 109.2 . . ?
C35 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C35 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C37 111.5(2) . . ?
C38 C39 C40 112.3(2) . . ?
C37 C39 C40 110.3(2) . . ?
C38 C39 H39 107.5 . . ?
C37 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
O5 C40 O4 124.7(2) . . ?
O5 C40 C39 118.6(2) . . ?
O4 C40 C39 116.8(2) . . ?
C1 N1 C5 116.5(2) . . ?
C1 N1 Ni1 118.60(16) . . ?
C5 N1 Ni1 124.43(16) . . ?
C32 N2 C31 117.2(2) . . ?
C32 N2 Ni1 122.51(17) . 1_556 ?
C31 N2 Ni1 119.95(16) . 1_556 ?
C15 N3 C14 116.4(3) . . ?
C25 N4 C26 116.8(2) . . ?
O4 Ni1 O6 90.22(7) . . ?
O4 Ni1 N2 93.94(8) . 1_554 ?
O6 Ni1 N2 92.51(8) . 1_554 ?
O4 Ni1 O2 171.84(7) . 1_655 ?
O6 Ni1 O2 86.97(7) . 1_655 ?
N2 Ni1 O2 93.84(7) 1_554 1_655 ?
O4 Ni1 N1 89.19(7) . . ?
O6 Ni1 N1 178.66(8) . . ?
N2 Ni1 N1 88.74(8) 1_554 . ?
O2 Ni1 N1 93.45(7) 1_655 . ?
O4 Ni1 O3 112.07(7) . 1_655 ?
O6 Ni1 O3 90.01(7) . 1_655 ?
N2 Ni1 O3 153.87(7) 1_554 1_655 ?
O2 Ni1 O3 60.31(7) 1_655 1_655 ?
N1 Ni1 O3 89.09(7) . 1_655 ?
O4 Ni1 C33 142.02(8) . 1_655 ?
O6 Ni1 C33 87.74(7) . 1_655 ?
N2 Ni1 C33 124.04(8) 1_554 1_655 ?
O2 Ni1 C33 30.24(7) 1_655 1_655 ?
N1 Ni1 C33 91.98(8) . 1_655 ?
O3 Ni1 C33 30.07(7) 1_655 1_655 ?
C17 O1 C10 118.11(18) . . ?
C33 O2 Ni1 93.67(14) . 1_455 ?
C33 O3 Ni1 86.02(14) . 1_455 ?
C40 O4 Ni1 129.54(16) . . ?
Ni1 O6 H1W 100(4) . . ?
Ni1 O6 H2W 118(2) . . ?
H1W O6 H2W 99(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.6(4) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C1 C2 C3 C6 -176.8(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C6 C3 C4 C5 178.0(2) . . . . ?
C3 C4 C5 N1 -0.9(4) . . . . ?
C4 C3 C6 C7 159.6(2) . . . . ?
C2 C3 C6 C7 -21.1(3) . . . . ?
C4 C3 C6 C11 -21.4(3) . . . . ?
C2 C3 C6 C11 158.0(2) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
C3 C6 C7 C8 178.3(2) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C6 C7 C8 C12 -176.5(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C12 C8 C9 C10 177.1(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C8 C9 C10 O1 -174.9(2) . . . . ?
C9 C10 C11 C6 0.7(4) . . . . ?
O1 C10 C11 C6 175.0(2) . . . . ?
C7 C6 C11 C10 0.0(3) . . . . ?
C3 C6 C11 C10 -179.0(2) . . . . ?
C7 C8 C12 C16 137.4(3) . . . . ?
C9 C8 C12 C16 -39.7(4) . . . . ?
C7 C8 C12 C13 -40.8(4) . . . . ?
C9 C8 C12 C13 142.1(3) . . . . ?
C16 C12 C13 C14 -0.4(5) . . . . ?
C8 C12 C13 C14 177.8(3) . . . . ?
C12 C13 C14 N3 0.3(6) . . . . ?
C13 C12 C16 C15 0.5(5) . . . . ?
C8 C12 C16 C15 -177.8(3) . . . . ?
N3 C15 C16 C12 -0.4(7) . . . . ?
O1 C17 C18 C19 176.2(2) . . . . ?
C22 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C17 C18 C19 C23 -177.0(2) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C23 C19 C20 C21 175.5(2) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C19 C20 C21 C28 -173.9(2) . . . . ?
O1 C17 C22 C21 -175.8(2) . . . . ?
C18 C17 C22 C21 -1.1(4) . . . . ?
C20 C21 C22 C17 -0.3(4) . . . . ?
C28 C21 C22 C17 175.4(2) . . . . ?
C18 C19 C23 C24 -33.0(4) . . . . ?
C20 C19 C23 C24 149.8(3) . . . . ?
C18 C19 C23 C27 144.6(3) . . . . ?
C20 C19 C23 C27 -32.6(4) . . . . ?
C27 C23 C24 C25 -2.1(4) . . . . ?
C19 C23 C24 C25 175.6(3) . . . . ?
C23 C24 C25 N4 0.1(5) . . . . ?
N4 C26 C27 C23 -0.4(4) . . . . ?
C24 C23 C27 C26 2.3(4) . . . . ?
C19 C23 C27 C26 -175.4(2) . . . . ?
C22 C21 C28 C29 -149.3(3) . . . . ?
C20 C21 C28 C29 26.4(4) . . . . ?
C22 C21 C28 C30 27.7(4) . . . . ?
C20 C21 C28 C30 -156.6(3) . . . . ?
C30 C28 C29 C32 0.3(4) . . . . ?
C21 C28 C29 C32 177.4(2) . . . . ?
C29 C28 C30 C31 0.8(4) . . . . ?
C21 C28 C30 C31 -176.3(2) . . . . ?
C28 C30 C31 N2 -1.4(4) . . . . ?
C28 C29 C32 N2 -1.0(4) . . . . ?
O3 C33 C34 C35 22.2(4) . . . . ?
O2 C33 C34 C35 -160.2(2) . . . . ?
Ni1 C33 C34 C35 -163.7(14) 1_455 . . . ?
O3 C33 C34 C36 -102.4(3) . . . . ?
O2 C33 C34 C36 75.2(3) . . . . ?
Ni1 C33 C34 C36 71.7(16) 1_455 . . . ?
C33 C34 C35 C38 174.8(2) . . . . ?
C36 C34 C35 C38 -60.6(3) . . . . ?
C35 C34 C36 C37 58.9(3) . . . . ?
C33 C34 C36 C37 -173.0(2) . . . . ?
C34 C36 C37 C39 -54.0(3) . . . . ?
C34 C35 C38 C39 58.2(3) . . . . ?
C35 C38 C39 C37 -52.8(3) . . . . ?
C35 C38 C39 C40 -177.2(2) . . . . ?
C36 C37 C39 C38 50.8(3) . . . . ?
C36 C37 C39 C40 176.4(2) . . . . ?
C38 C39 C40 O5 -14.8(3) . . . . ?
C37 C39 C40 O5 -139.9(3) . . . . ?
C38 C39 C40 O4 164.9(2) . . . . ?
C37 C39 C40 O4 39.7(3) . . . . ?
C2 C1 N1 C5 -0.7(4) . . . . ?
C2 C1 N1 Ni1 171.6(2) . . . . ?
C4 C5 N1 C1 2.0(4) . . . . ?
C4 C5 N1 Ni1 -169.85(19) . . . . ?
C29 C32 N2 C31 0.5(4) . . . . ?
C29 C32 N2 Ni1 173.6(2) . . . 1_556 ?
C30 C31 N2 C32 0.7(4) . . . . ?
C30 C31 N2 Ni1 -172.6(2) . . . 1_556 ?
C16 C15 N3 C14 0.2(7) . . . . ?
C13 C14 N3 C15 -0.1(6) . . . . ?
C24 C25 N4 C26 1.8(4) . . . . ?
C27 C26 N4 C25 -1.6(4) . . . . ?
C1 N1 Ni1 O4 -172.95(19) . . . . ?
C5 N1 Ni1 O4 -1.3(2) . . . . ?
C1 N1 Ni1 O6 123(3) . . . . ?
C5 N1 Ni1 O6 -65(3) . . . . ?
C1 N1 Ni1 N2 -79.0(2) . . . 1_554 ?
C5 N1 Ni1 N2 92.7(2) . . . 1_554 ?
C1 N1 Ni1 O2 14.78(19) . . . 1_655 ?
C5 N1 Ni1 O2 -173.6(2) . . . 1_655 ?
C1 N1 Ni1 O3 74.96(19) . . . 1_655 ?
C5 N1 Ni1 O3 -113.4(2) . . . 1_655 ?
C1 N1 Ni1 C33 45.0(2) . . . 1_655 ?
C5 N1 Ni1 C33 -143.3(2) . . . 1_655 ?
C22 C17 O1 C10 -25.4(3) . . . . ?
C18 C17 O1 C10 159.6(2) . . . . ?
C11 C10 O1 C17 111.5(2) . . . . ?
C9 C10 O1 C17 -74.0(3) . . . . ?
O3 C33 O2 Ni1 -1.9(2) . . . 1_455 ?
C34 C33 O2 Ni1 -179.52(18) . . . 1_455 ?
O2 C33 O3 Ni1 1.7(2) . . . 1_455 ?
C34 C33 O3 Ni1 179.2(2) . . . 1_455 ?
O5 C40 O4 Ni1 21.2(4) . . . . ?
C39 C40 O4 Ni1 -158.46(16) . . . . ?
O6 Ni1 O4 C40 16.1(2) . . . . ?
N2 Ni1 O4 C40 108.7(2) 1_554 . . . ?
O2 Ni1 O4 C40 -53.7(6) 1_655 . . . ?
N1 Ni1 O4 C40 -162.7(2) . . . . ?
O3 Ni1 O4 C40 -74.0(2) 1_655 . . . ?
C33 Ni1 O4 C40 -70.5(2) 1_655 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WD O3 0.85 1.98 2.829(8) 179.9 1_665
O2W H2WC O3 0.85 2.32 2.792(3) 115.4 1_665
O2W H2WC O5 0.85 2.37 2.916(3) 122.4 1_565
O6 H2W N4 0.8500(10) 1.941(8) 2.776(3) 167(3) 1_644

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 1002455'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C154 H105 N11 Ni6 O40 S6'
_chemical_formula_sum            'C154 H105 N11 Ni6 O40 S6'
_chemical_formula_weight         3294.11

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  ' -P1'

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

_cell_length_a                   14.0905(15)
_cell_length_b                   14.6762(17)
_cell_length_c                   21.5858(14)
_cell_angle_alpha                89.937(2)
_cell_angle_beta                 85.402(3)
_cell_angle_gamma                61.994(2)
_cell_volume                     3925.0(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9477
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      28.104

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1690
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22907
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         26.00
_reflns_number_total             15116
_reflns_number_gt                11497
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15116
_refine_ls_number_parameters     988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2213(3) 0.3240(3) 0.74423(17) 0.0392(8) Uani 1 1 d . . .
C2 C 0.1599(3) 0.4265(3) 0.76459(17) 0.0449(9) Uani 1 1 d . . .
H2 H 0.1173 0.4428 0.8023 0.054 Uiso 1 1 calc R . .
C3 C 0.1614(3) 0.5036(3) 0.72967(16) 0.0364(7) Uani 1 1 d . . .
C4 C 0.2208(3) 0.4845(3) 0.67292(15) 0.0360(7) Uani 1 1 d . . .
H4 H 0.2194 0.5387 0.6500 0.043 Uiso 1 1 calc R . .
C5 C 0.2821(3) 0.3843(3) 0.65076(15) 0.0351(7) Uani 1 1 d . . .
C6 C 0.2815(3) 0.3033(3) 0.68723(15) 0.0372(8) Uani 1 1 d . . .
H6 H 0.3224 0.2352 0.6724 0.045 Uiso 1 1 calc R . .
C7 C 0.1391(3) 0.1739(3) 0.85852(16) 0.0404(8) Uani 1 1 d . . .
H7 H 0.0804 0.1868 0.8867 0.048 Uiso 1 1 calc R . .
C8 C 0.1382(3) 0.2564(3) 0.82499(17) 0.0421(9) Uani 1 1 d . . .
H8 H 0.0810 0.3227 0.8324 0.050 Uiso 1 1 calc R . .
C9 C 0.2223(3) 0.2389(3) 0.78109(15) 0.0351(7) Uani 1 1 d . . .
C10 C 0.3051(3) 0.1402(3) 0.77373(16) 0.0404(8) Uani 1 1 d . . .
H10 H 0.3644 0.1249 0.7453 0.048 Uiso 1 1 calc R . .
C11 C 0.3002(3) 0.0632(3) 0.80888(17) 0.0425(8) Uani 1 1 d . . .
H11 H 0.3568 -0.0035 0.8020 0.051 Uiso 1 1 calc R . .
C12 C 0.4338(3) 0.2512(3) 0.49771(17) 0.0455(9) Uani 1 1 d . . .
H12 H 0.4504 0.1903 0.4758 0.055 Uiso 1 1 calc R . .
C13 C 0.3780(3) 0.2692(3) 0.55491(16) 0.0433(9) Uani 1 1 d . . .
H13 H 0.3622 0.2186 0.5712 0.052 Uiso 1 1 calc R . .
C14 C 0.3449(3) 0.3584(3) 0.58858(16) 0.0375(8) Uani 1 1 d . . .
C15 C 0.3753(3) 0.4263(3) 0.56153(16) 0.0404(8) Uani 1 1 d . . .
H15 H 0.3606 0.4866 0.5835 0.049 Uiso 1 1 calc R . .
C16 C 0.4276(3) 0.4068(3) 0.50197(15) 0.0355(7) Uani 1 1 d . . .
H16 H 0.4366 0.4590 0.4824 0.043 Uiso 1 1 calc R . .
C17 C 0.0036(3) 0.6568(3) 0.77150(16) 0.0367(8) Uani 1 1 d . . .
C18 C -0.0225(3) 0.7220(3) 0.82363(15) 0.0415(9) Uani 1 1 d . . .
H18 H 0.0316 0.7209 0.8461 0.050 Uiso 1 1 calc R . .
C19 C -0.1301(3) 0.7889(2) 0.84189(15) 0.0341(7) Uani 1 1 d . . .
C20 C -0.2115(3) 0.7930(2) 0.80811(14) 0.0339(7) Uani 1 1 d . . .
H20 H -0.2832 0.8398 0.8199 0.041 Uiso 1 1 calc R . .
C21 C -0.1848(3) 0.7264(3) 0.75646(16) 0.0378(8) Uani 1 1 d . . .
C22 C -0.0768(3) 0.6588(3) 0.73767(16) 0.0371(8) Uani 1 1 d . . .
H22 H -0.0590 0.6152 0.7026 0.045 Uiso 1 1 calc R . .
C23 C -0.4468(3) 0.8162(3) 0.68715(16) 0.0396(8) Uani 1 1 d . . .
H23 H -0.5105 0.8778 0.6859 0.048 Uiso 1 1 calc R . .
C24 C -0.3679(2) 0.8184(3) 0.71703(16) 0.0358(7) Uani 1 1 d . . .
H24 H -0.3788 0.8801 0.7356 0.043 Uiso 1 1 calc R . .
C25 C -0.2710(3) 0.7303(3) 0.72052(15) 0.0363(7) Uani 1 1 d . . .
C26 C -0.2647(3) 0.6417(3) 0.69368(15) 0.0373(8) Uani 1 1 d . . .
H26 H -0.2032 0.5788 0.6966 0.045 Uiso 1 1 calc R . .
C27 C -0.3477(3) 0.6453(3) 0.66296(16) 0.0363(7) Uani 1 1 d . . .
H27 H -0.3388 0.5846 0.6440 0.044 Uiso 1 1 calc R . .
C28 C -0.0957(3) 0.9219(3) 0.98080(16) 0.0426(8) Uani 1 1 d . . .
H28 H -0.0380 0.9224 0.9988 0.051 Uiso 1 1 calc R . .
C29 C -0.0764(3) 0.8689(3) 0.92874(17) 0.0442(9) Uani 1 1 d . . .
H29 H -0.0063 0.8376 0.9096 0.053 Uiso 1 1 calc R . .
C30 C -0.1557(3) 0.8565(3) 0.90010(14) 0.0350(7) Uani 1 1 d . . .
C31 C -0.2594(3) 0.9190(3) 0.92655(17) 0.0425(9) Uani 1 1 d . . .
H31 H -0.3187 0.9225 0.9084 0.051 Uiso 1 1 calc R . .
C32 C -0.2735(3) 0.9764(3) 0.98089(17) 0.0424(9) Uani 1 1 d . . .
H32 H -0.3439 1.0182 0.9979 0.051 Uiso 1 1 calc R . .
C33 C 0.5555(3) 0.4290(3) 0.30333(17) 0.0390(8) Uani 1 1 d . . .
C34 C 0.5172(3) 0.5389(3) 0.28611(15) 0.0364(8) Uani 1 1 d . . .
C35 C 0.4500(3) 0.6183(3) 0.33003(16) 0.0424(9) Uani 1 1 d . . .
H35 H 0.4285 0.6031 0.3688 0.051 Uiso 1 1 calc R . .
C36 C 0.4168(3) 0.7192(3) 0.31427(17) 0.0384(8) Uani 1 1 d . . .
H36 H 0.3740 0.7727 0.3432 0.046 Uiso 1 1 calc R . .
C37 C 0.4458(3) 0.7415(3) 0.25716(18) 0.0415(8) Uani 1 1 d . . .
C38 C 0.5141(3) 0.6634(3) 0.21301(18) 0.0461(9) Uani 1 1 d . . .
H38 H 0.5342 0.6794 0.1741 0.055 Uiso 1 1 calc R . .
C39 C 0.5510(3) 0.5609(3) 0.22920(16) 0.0376(8) Uani 1 1 d . . .
H39 H 0.5986 0.5075 0.2015 0.045 Uiso 1 1 calc R . .
C40 C 0.2653(3) 0.9096(3) 0.21765(18) 0.0412(8) Uani 1 1 d . . .
C41 C 0.1764(3) 0.9864(3) 0.25316(17) 0.0418(8) Uani 1 1 d . . .
H41 H 0.1860 1.0152 0.2890 0.050 Uiso 1 1 calc R . .
C42 C 0.0738(3) 1.0194(3) 0.23462(16) 0.0368(8) Uani 1 1 d . . .
H42 H 0.0144 1.0711 0.2578 0.044 Uiso 1 1 calc R . .
C43 C 0.0592(3) 0.9758(3) 0.18166(17) 0.0379(8) Uani 1 1 d . . .
C44 C 0.1479(3) 0.8996(3) 0.14639(17) 0.0400(8) Uani 1 1 d . . .
H44 H 0.1382 0.8710 0.1106 0.048 Uiso 1 1 calc R . .
C45 C 0.2515(3) 0.8659(3) 0.16457(16) 0.0369(8) Uani 1 1 d . . .
H45 H 0.3109 0.8143 0.1412 0.044 Uiso 1 1 calc R . .
C46 C -0.0483(3) 1.0120(3) 0.15897(16) 0.0358(8) Uani 1 1 d . . .
C47 C 0.7045(3) 0.0856(3) 0.35425(16) 0.0364(8) Uani 1 1 d . . .
C48 C 0.7859(3) -0.0242(3) 0.34712(16) 0.0369(8) Uani 1 1 d . . .
C49 C 0.7744(3) -0.0967(3) 0.38355(17) 0.0396(8) Uani 1 1 d . . .
H49 H 0.7131 -0.0765 0.4111 0.047 Uiso 1 1 calc R . .
C50 C 0.8541(3) -0.2000(3) 0.37916(17) 0.0408(8) Uani 1 1 d . . .
H50 H 0.8459 -0.2487 0.4034 0.049 Uiso 1 1 calc R . .
C51 C 0.9460(3) -0.2294(3) 0.33821(16) 0.0413(8) Uani 1 1 d . . .
C52 C 0.9586(3) -0.1578(3) 0.30185(17) 0.0422(8) Uani 1 1 d . . .
H52 H 1.0204 -0.1782 0.2747 0.051 Uiso 1 1 calc R . .
C53 C 0.8784(3) -0.0548(3) 0.30586(16) 0.0375(8) Uani 1 1 d . . .
H53 H 0.8865 -0.0065 0.2811 0.045 Uiso 1 1 calc R . .
C54 C 1.1185(3) -0.3502(3) 0.40174(16) 0.0401(8) Uani 1 1 d . . .
C55 C 1.0929(3) -0.3789(3) 0.45809(17) 0.0426(8) Uani 1 1 d . . .
H55 H 1.0500 -0.4115 0.4622 0.051 Uiso 1 1 calc R . .
C56 C 1.1339(3) -0.3572(3) 0.50882(17) 0.0429(9) Uani 1 1 d . . .
H56 H 1.1126 -0.3714 0.5480 0.051 Uiso 1 1 calc R . .
C57 C 1.2016(3) -0.3173(3) 0.50563(16) 0.0381(8) Uani 1 1 d . . .
C58 C 1.2320(3) -0.2929(3) 0.44652(16) 0.0390(8) Uani 1 1 d . . .
H58 H 1.2798 -0.2657 0.4425 0.047 Uiso 1 1 calc R . .
C59 C 1.1898(3) -0.3098(3) 0.39448(18) 0.0426(8) Uani 1 1 d . . .
H59 H 1.2091 -0.2942 0.3552 0.051 Uiso 1 1 calc R . .
C60 C 1.2478(3) -0.2971(3) 0.56220(16) 0.0377(8) Uani 1 1 d . . .
C61 C 0.7805(3) 0.2564(3) 0.09415(16) 0.0370(8) Uani 1 1 d . . .
C62 C 0.8014(3) 0.3283(3) 0.05279(16) 0.0390(8) Uani 1 1 d . . .
C63 C 0.7997(3) 0.4178(3) 0.07951(17) 0.0390(8) Uani 1 1 d . . .
H63 H 0.7800 0.4340 0.1218 0.047 Uiso 1 1 calc R . .
C64 C 0.8268(3) 0.4798(3) 0.04332(16) 0.0401(8) Uani 1 1 d . . .
H64 H 0.8290 0.5365 0.0610 0.048 Uiso 1 1 calc R . .
C65 C 0.8510(3) 0.4574(3) -0.01967(16) 0.0368(8) Uani 1 1 d . . .
C66 C 0.8578(3) 0.3680(3) -0.04656(18) 0.0424(9) Uani 1 1 d . . .
H66 H 0.8791 0.3514 -0.0887 0.051 Uiso 1 1 calc R . .
C67 C 0.8321(3) 0.3047(3) -0.00942(17) 0.0417(8) Uani 1 1 d . . .
H67 H 0.8357 0.2452 -0.0269 0.050 Uiso 1 1 calc R . .
C68 C 0.7506(3) 0.6204(3) -0.09291(16) 0.0381(8) Uani 1 1 d . . .
C69 C 0.6844(3) 0.7071(3) -0.05751(18) 0.0426(8) Uani 1 1 d . . .
H69 H 0.7079 0.7241 -0.0224 0.051 Uiso 1 1 calc R . .
C70 C 0.5802(3) 0.7703(3) -0.07456(16) 0.0383(8) Uani 1 1 d . . .
H70 H 0.5349 0.8303 -0.0509 0.046 Uiso 1 1 calc R . .
C71 C 0.5442(3) 0.7450(3) -0.12559(16) 0.0392(8) Uani 1 1 d . . .
C72 C 0.6132(3) 0.6565(3) -0.16227(16) 0.0384(8) Uani 1 1 d . . .
H72 H 0.5901 0.6405 -0.1979 0.046 Uiso 1 1 calc R . .
C73 C 0.7162(3) 0.5924(3) -0.14526(16) 0.0372(8) Uani 1 1 d . . .
H73 H 0.7617 0.5317 -0.1683 0.045 Uiso 1 1 calc R . .
C74 C 0.4301(3) 0.8126(3) -0.14219(16) 0.0387(8) Uani 1 1 d . . .
C75 C 1.0877(6) -0.0879(7) 0.3906(4) 0.051(2) Uani 0.50 1 d P . .
H75C H 1.0765 -0.1465 0.3853 0.077 Uiso 0.50 1 d PR . .
H75A H 1.1624 -0.1074 0.3875 0.077 Uiso 0.50 1 d PR . .
H75B H 1.0530 -0.0390 0.3591 0.077 Uiso 0.50 1 d PR . .
C76 C 1.0397(7) -0.0388(7) 0.4510(3) 0.051(2) Uani 0.50 1 d P . .
C77 C -0.1724(3) 0.7817(3) 0.64780(19) 0.0544(11) Uani 1 1 d . . .
H77B H -0.1945 0.7311 0.6600 0.082 Uiso 1 1 d R . .
H77C H -0.1205 0.7800 0.6746 0.082 Uiso 1 1 d R . .
H77A H -0.2341 0.8491 0.6509 0.082 Uiso 1 1 d R . .
C78 C -0.1252(3) 0.7591(3) 0.58492(19) 0.0506(10) Uani 1 1 d . . .
N1 N 0.2206(2) 0.0779(2) 0.85163(13) 0.0360(6) Uani 1 1 d . . .
N2 N 0.4657(2) 0.3142(2) 0.47164(13) 0.0373(6) Uani 1 1 d . . .
N3 N -0.4411(2) 0.7316(2) 0.65875(13) 0.0372(7) Uani 1 1 d . . .
N4 N -0.1960(2) 0.9763(2) 1.00978(13) 0.0390(7) Uani 1 1 d . . .
N5 N 1.0000 0.0000 0.5000 0.0520(12) Uani 1 2 d S . .
N6 N -0.0887(3) 0.7400(3) 0.53211(16) 0.0516(8) Uani 1 1 d . . .
Ni2 Ni 0.78772(4) 0.04531(3) 0.09797(2) 0.03599(11) Uani 1 1 d . . .
Ni3 Ni 0.72372(4) 0.21476(3) 0.22851(2) 0.03677(11) Uani 1 1 d . . .
O1 O 0.11147(19) 0.60477(18) 0.75252(11) 0.0389(6) Uani 1 1 d . . .
O2 O 0.53115(19) 0.41132(18) 0.35707(11) 0.0383(5) Uani 1 1 d . . .
O3 O 0.60823(19) 0.36150(18) 0.26063(11) 0.0393(6) Uani 1 1 d . . .
O4 O 0.3893(2) 0.93125(19) 0.29269(12) 0.0455(6) Uani 1 1 d . . .
O5 O 0.4584(2) 0.87714(19) 0.18270(12) 0.0451(6) Uani 1 1 d . . .
O6 O -0.13537(18) 1.07386(18) 0.18976(11) 0.0363(5) Uani 1 1 d . . .
O7 O -0.04952(19) 0.97531(18) 0.10642(11) 0.0397(6) Uani 1 1 d . . .
O8 O 0.6378(2) 0.11279(19) 0.39938(11) 0.0402(6) Uani 1 1 d . . .
O9 O 0.69445(18) 0.15443(18) 0.31743(10) 0.0359(5) Uani 1 1 d . . .
O10 O 1.0069(2) -0.42477(19) 0.35085(12) 0.0438(6) Uani 1 1 d . . .
O11 O 1.1247(2) -0.3739(2) 0.28055(11) 0.0440(6) Uani 1 1 d . . .
O12 O 1.2058(2) -0.3054(2) 0.61281(12) 0.0467(6) Uani 1 1 d . . .
Ni1 Ni 0.56837(4) 0.27120(3) 0.38901(2) 0.03657(11) Uani 1 1 d . . .
O13 O 1.32286(19) -0.27525(18) 0.55333(11) 0.0383(6) Uani 1 1 d . . .
O14 O 0.7546(2) 0.28352(19) 0.15087(11) 0.0426(6) Uani 1 1 d . . .
O15 O 0.78725(19) 0.17809(18) 0.06868(11) 0.0376(5) Uani 1 1 d . . .
O16 O 0.90566(19) 0.60375(19) -0.02990(11) 0.0417(6) Uani 1 1 d . . .
O17 O 0.95016(19) 0.48152(19) -0.12048(11) 0.0421(6) Uani 1 1 d . . .
O18 O 0.37289(19) 0.88368(17) -0.10112(11) 0.0376(5) Uani 1 1 d . . .
O19 O 0.40129(19) 0.79341(19) -0.19309(11) 0.0382(5) Uani 1 1 d . . .
O1W O 0.83240(19) 0.23874(19) 0.27308(11) 0.0414(6) Uani 1 1 d . . .
H1X H 0.8141 0.3105 0.2726 0.050 Uiso 1 1 d R . .
H1Y H 0.8312 0.2186 0.3154 0.050 Uiso 1 1 d R . .
S1 S 0.39736(7) 0.87228(7) 0.23730(4) 0.0423(2) Uani 1 1 d . . .
S2 S 1.05218(7) -0.35545(7) 0.33661(4) 0.0418(2) Uani 1 1 d . . .
S3 S 0.87906(7) 0.54160(7) -0.06775(4) 0.0390(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.385(5) . ?
C1 C2 1.386(5) . ?
C1 C9 1.475(5) . ?
C2 C3 1.367(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 O1 1.382(3) . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.428(5) . ?
C5 C14 1.491(5) . ?
C6 H6 0.9300 . ?
C7 N1 1.334(3) . ?
C7 C8 1.406(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(5) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.329(4) . ?
C11 H11 0.9300 . ?
C12 N2 1.312(4) . ?
C12 C13 1.365(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(5) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.350(3) . ?
C16 H16 0.9300 . ?
C17 O1 1.368(3) . ?
C17 C22 1.386(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 C30 1.512(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(5) . ?
C21 C25 1.473(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.343(5) . ?
C23 N3 1.350(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C26 C27 1.369(5) . ?
C26 H26 0.9300 . ?
C27 N3 1.341(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.303(5) . ?
C28 N4 1.351(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(3) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 N4 1.300(5) . ?
C32 H32 0.9300 . ?
C33 O2 1.245(4) . ?
C33 O3 1.258(4) . ?
C33 C34 1.498(5) . ?
C34 C39 1.375(5) . ?
C34 C35 1.405(5) . ?
C35 C36 1.380(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.356(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(5) . ?
C37 S1 1.774(4) . ?
C38 C39 1.395(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.385(5) . ?
C40 C41 1.396(5) . ?
C40 S1 1.764(4) . ?
C41 C42 1.385(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(5) . ?
C43 C46 1.476(5) . ?
C44 C45 1.393(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 O7 1.261(4) . ?
C46 O6 1.263(4) . ?
C47 O8 1.222(4) . ?
C47 O9 1.247(4) . ?
C47 C48 1.474(5) . ?
C48 C49 1.385(5) . ?
C48 C53 1.400(5) . ?
C49 C50 1.398(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(5) . ?
C51 S2 1.748(4) . ?
C52 C53 1.397(5) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.363(5) . ?
C54 C59 1.386(5) . ?
C54 S2 1.770(3) . ?
C55 C56 1.382(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.331(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.412(5) . ?
C57 C60 1.520(5) . ?
C58 C59 1.387(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 O12 1.234(4) . ?
C60 O13 1.243(4) . ?
C61 O15 1.234(4) . ?
C61 O14 1.259(4) . ?
C61 C62 1.499(5) . ?
C62 C67 1.370(5) . ?
C62 C63 1.423(5) . ?
C63 C64 1.365(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.394(5) . ?
C65 S3 1.774(4) . ?
C66 C67 1.380(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.359(5) . ?
C68 C73 1.399(5) . ?
C68 S3 1.760(3) . ?
C69 C70 1.399(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.370(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.398(5) . ?
C71 C74 1.514(5) . ?
C72 C73 1.390(5) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 O18 1.273(4) . ?
C74 O19 1.277(4) . ?
C75 C76 1.443(11) . ?
C75 H75C 0.9525 . ?
C75 H75A 0.9489 . ?
C75 H75B 0.9691 . ?
C76 N5 1.167(7) . ?
C77 C78 1.430(5) . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 H77A 0.9600 . ?
C78 N6 1.189(5) . ?
N1 Ni2 2.154(3) 2_656 ?
N2 Ni1 2.099(3) . ?
N3 Ni1 2.155(3) 2_566 ?
N4 Ni2 2.102(3) 1_466 ?
N5 C76 1.167(7) 2_756 ?
Ni2 O18 1.993(2) 2_665 ?
Ni2 O15 2.045(2) . ?
Ni2 O7 2.050(2) 1_645 ?
Ni2 N4 2.102(3) 1_644 ?
Ni2 N1 2.154(3) 2_656 ?
Ni3 O19 2.029(3) 2_665 ?
Ni3 O1W 2.034(2) . ?
Ni3 O3 2.073(2) . ?
Ni3 O14 2.075(3) . ?
Ni3 O6 2.191(2) 1_645 ?
Ni3 O9 2.202(2) . ?
O2 Ni1 2.005(2) . ?
O4 S1 1.442(3) . ?
O5 S1 1.424(3) . ?
O6 Ni3 2.191(2) 1_465 ?
O7 Ni2 2.050(2) 1_465 ?
O8 Ni1 2.076(2) . ?
O9 Ni1 2.277(2) . ?
O10 S2 1.454(3) . ?
O11 S2 1.457(3) . ?
Ni1 O13 2.072(2) 2_756 ?
Ni1 N3 2.155(3) 2_566 ?
O13 Ni1 2.072(2) 2_756 ?
O16 S3 1.418(3) . ?
O17 S3 1.438(3) . ?
O18 Ni2 1.993(2) 2_665 ?
O19 Ni3 2.029(3) 2_665 ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9600 . ?

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
C6 C1 C2 117.8(3) . . ?
C6 C1 C9 120.4(3) . . ?
C2 C1 C9 121.8(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 122.6(3) . . ?
C2 C3 O1 121.2(3) . . ?
C4 C3 O1 116.0(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C14 121.8(3) . . ?
C6 C5 C14 119.4(3) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C8 122.9(3) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 117.1(3) . . ?
C10 C9 C1 122.3(3) . . ?
C8 C9 C1 120.6(3) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N1 C11 C10 124.7(3) . . ?
N1 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
N2 C12 C13 124.3(3) . . ?
N2 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 114.6(3) . . ?
C13 C14 C5 125.1(3) . . ?
C15 C14 C5 120.3(3) . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N2 C16 C15 121.9(3) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O1 C17 C22 124.4(3) . . ?
O1 C17 C18 114.6(3) . . ?
C22 C17 C18 120.4(3) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 C30 121.1(3) . . ?
C18 C19 C30 117.9(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 C25 119.4(3) . . ?
C22 C21 C25 120.3(3) . . ?
C17 C22 C21 119.7(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 N3 125.2(3) . . ?
C24 C23 H23 117.4 . . ?
N3 C23 H23 117.4 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 115.1(3) . . ?
C24 C25 C21 123.0(3) . . ?
C26 C25 C21 121.5(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N3 C27 C26 123.6(3) . . ?
N3 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C29 C28 N4 122.7(3) . . ?
C29 C28 H28 118.7 . . ?
N4 C28 H28 118.7 . . ?
C28 C29 C30 123.4(4) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 113.7(3) . . ?
C31 C30 C19 123.6(3) . . ?
C29 C30 C19 122.5(3) . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 125.1(3) . . ?
N4 C32 H32 117.4 . . ?
C31 C32 H32 117.4 . . ?
O2 C33 O3 125.3(3) . . ?
O2 C33 C34 118.7(3) . . ?
O3 C33 C34 116.0(3) . . ?
C39 C34 C35 121.0(3) . . ?
C39 C34 C33 120.2(3) . . ?
C35 C34 C33 118.8(3) . . ?
C36 C35 C34 118.4(3) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 S1 119.7(3) . . ?
C38 C37 S1 118.7(3) . . ?
C39 C38 C37 118.1(4) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C34 C39 C38 120.0(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C45 C40 C41 120.6(3) . . ?
C45 C40 S1 119.0(3) . . ?
C41 C40 S1 120.3(3) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 C46 122.0(3) . . ?
C44 C43 C46 118.0(3) . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 119.5(3) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
O7 C46 O6 120.6(3) . . ?
O7 C46 C43 115.9(3) . . ?
O6 C46 C43 123.5(3) . . ?
O8 C47 O9 115.7(3) . . ?
O8 C47 C48 118.0(3) . . ?
O9 C47 C48 126.3(3) . . ?
C49 C48 C53 119.6(3) . . ?
C49 C48 C47 120.3(3) . . ?
C53 C48 C47 120.0(3) . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 S2 118.8(3) . . ?
C50 C51 S2 120.4(3) . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C48 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C55 C54 C59 121.9(3) . . ?
C55 C54 S2 119.7(3) . . ?
C59 C54 S2 118.3(3) . . ?
C54 C55 C56 116.7(4) . . ?
C54 C55 H55 121.6 . . ?
C56 C55 H55 121.6 . . ?
C57 C56 C55 124.6(4) . . ?
C57 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C56 C57 C58 118.0(3) . . ?
C56 C57 C60 123.3(3) . . ?
C58 C57 C60 118.7(3) . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C54 C59 C58 119.1(4) . . ?
C54 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
O12 C60 O13 126.9(3) . . ?
O12 C60 C57 115.1(3) . . ?
O13 C60 C57 118.0(3) . . ?
O15 C61 O14 126.6(3) . . ?
O15 C61 C62 116.5(3) . . ?
O14 C61 C62 116.8(3) . . ?
C67 C62 C63 119.1(3) . . ?
C67 C62 C61 121.2(3) . . ?
C63 C62 C61 119.4(3) . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.2(4) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C65 C66 121.5(3) . . ?
C64 C65 S3 119.6(3) . . ?
C66 C65 S3 118.9(3) . . ?
C67 C66 C65 118.7(3) . . ?
C67 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
C62 C67 C66 121.0(4) . . ?
C62 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C69 C68 C73 121.4(3) . . ?
C69 C68 S3 117.0(3) . . ?
C73 C68 S3 121.5(3) . . ?
C68 C69 C70 119.1(3) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C71 C70 C69 120.9(3) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 119.7(3) . . ?
C70 C71 C74 120.2(3) . . ?
C72 C71 C74 120.1(3) . . ?
C73 C72 C71 119.8(3) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C68 119.0(3) . . ?
C72 C73 H73 120.5 . . ?
C68 C73 H73 120.5 . . ?
O18 C74 O19 127.6(3) . . ?
O18 C74 C71 113.2(3) . . ?
O19 C74 C71 119.2(3) . . ?
C76 C75 H75C 109.3 . . ?
C76 C75 H75A 108.9 . . ?
H75C C75 H75A 111.1 . . ?
C76 C75 H75B 108.6 . . ?
H75C C75 H75B 109.3 . . ?
H75A C75 H75B 109.6 . . ?
N5 C76 C75 178.9(9) . . ?
C78 C77 H77B 109.3 . . ?
C78 C77 H77C 109.7 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.4 . . ?
H77B C77 H77A 109.5 . . ?
H77C C77 H77A 109.5 . . ?
N6 C78 C77 177.9(5) . . ?
C11 N1 C7 115.9(2) . . ?
C11 N1 Ni2 123.49(17) . 2_656 ?
C7 N1 Ni2 120.42(17) . 2_656 ?
C12 N2 C16 115.0(2) . . ?
C12 N2 Ni1 121.38(17) . . ?
C16 N2 Ni1 123.65(19) . . ?
C27 N3 C23 114.3(2) . . ?
C27 N3 Ni1 120.83(17) . 2_566 ?
C23 N3 Ni1 124.92(18) . 2_566 ?
C32 N4 C28 115.6(3) . . ?
C32 N4 Ni2 126.1(2) . 1_466 ?
C28 N4 Ni2 118.19(18) . 1_466 ?
C76 N5 C76 180.0(4) 2_756 . ?
O18 Ni2 O15 89.39(10) 2_665 . ?
O18 Ni2 O7 172.93(10) 2_665 1_645 ?
O15 Ni2 O7 91.99(10) . 1_645 ?
O18 Ni2 N4 92.36(11) 2_665 1_644 ?
O15 Ni2 N4 97.63(11) . 1_644 ?
O7 Ni2 N4 94.33(10) 1_645 1_644 ?
O18 Ni2 N1 88.39(10) 2_665 2_656 ?
O15 Ni2 N1 167.60(10) . 2_656 ?
O7 Ni2 N1 88.78(10) 1_645 2_656 ?
N4 Ni2 N1 94.65(11) 1_644 2_656 ?
O19 Ni3 O1W 171.61(9) 2_665 . ?
O19 Ni3 O3 84.70(10) 2_665 . ?
O1W Ni3 O3 87.63(10) . . ?
O19 Ni3 O14 93.47(10) 2_665 . ?
O1W Ni3 O14 89.54(11) . . ?
O3 Ni3 O14 87.17(9) . . ?
O19 Ni3 O6 103.17(9) 2_665 1_645 ?
O1W Ni3 O6 84.89(9) . 1_645 ?
O3 Ni3 O6 169.13(10) . 1_645 ?
O14 Ni3 O6 84.90(9) . 1_645 ?
O19 Ni3 O9 91.60(9) 2_665 . ?
O1W Ni3 O9 84.85(10) . . ?
O3 Ni3 O9 88.94(9) . . ?
O14 Ni3 O9 173.30(10) . . ?
O6 Ni3 O9 98.21(9) 1_645 . ?
C17 O1 C3 122.3(2) . . ?
C33 O2 Ni1 125.4(2) . . ?
C33 O3 Ni3 152.5(2) . . ?
C46 O6 Ni3 163.0(2) . 1_465 ?
C46 O7 Ni2 100.5(2) . 1_465 ?
C47 O8 Ni1 98.2(2) . . ?
C47 O9 Ni3 155.1(2) . . ?
C47 O9 Ni1 87.9(2) . . ?
Ni3 O9 Ni1 116.85(10) . . ?
O2 Ni1 O13 92.87(10) . 2_756 ?
O2 Ni1 O8 163.53(10) . . ?
O13 Ni1 O8 88.46(10) 2_756 . ?
O2 Ni1 N2 99.80(11) . . ?
O13 Ni1 N2 83.00(10) 2_756 . ?
O8 Ni1 N2 96.65(11) . . ?
O2 Ni1 N3 90.20(11) . 2_566 ?
O13 Ni1 N3 171.70(10) 2_756 2_566 ?
O8 Ni1 N3 90.77(11) . 2_566 ?
N2 Ni1 N3 88.88(11) . 2_566 ?
O2 Ni1 O9 106.39(9) . . ?
O13 Ni1 O9 96.10(9) 2_756 . ?
O8 Ni1 O9 57.16(9) . . ?
N2 Ni1 O9 153.80(10) . . ?
N3 Ni1 O9 90.42(9) 2_566 . ?
C60 O13 Ni1 132.7(2) . 2_756 ?
C61 O14 Ni3 133.8(2) . . ?
C61 O15 Ni2 135.7(2) . . ?
C74 O18 Ni2 120.9(2) . 2_665 ?
C74 O19 Ni3 141.4(2) . 2_665 ?
Ni3 O1W H1X 109.7 . . ?
Ni3 O1W H1Y 109.2 . . ?
H1X O1W H1Y 109.5 . . ?
O5 S1 O4 119.40(17) . . ?
O5 S1 C40 107.51(17) . . ?
O4 S1 C40 107.87(16) . . ?
O5 S1 C37 109.41(16) . . ?
O4 S1 C37 107.91(17) . . ?
C40 S1 C37 103.61(18) . . ?
O10 S2 O11 120.21(16) . . ?
O10 S2 C51 108.20(17) . . ?
O11 S2 C51 109.47(17) . . ?
O10 S2 C54 107.21(17) . . ?
O11 S2 C54 108.68(16) . . ?
C51 S2 C54 101.43(17) . . ?
O16 S3 O17 121.17(16) . . ?
O16 S3 C68 108.06(16) . . ?
O17 S3 C68 108.43(16) . . ?
O16 S3 C65 108.74(16) . . ?
O17 S3 C65 107.94(15) . . ?
C68 S3 C65 100.56(16) . . ?

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
C6 C1 C2 C3 -1.4(6) . . . . ?
C9 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 O1 -172.0(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
O1 C3 C4 C5 172.8(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C14 177.5(3) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C9 C1 C6 C5 -179.8(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C14 C5 C6 C1 -177.6(3) . . . . ?
N1 C7 C8 C9 2.5(6) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C7 C8 C9 C1 178.3(3) . . . . ?
C6 C1 C9 C10 23.0(5) . . . . ?
C2 C1 C9 C10 -157.8(4) . . . . ?
C6 C1 C9 C8 -157.0(4) . . . . ?
C2 C1 C9 C8 22.2(6) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C1 C9 C10 C11 -178.6(3) . . . . ?
C9 C10 C11 N1 -1.8(6) . . . . ?
N2 C12 C13 C14 4.0(6) . . . . ?
C12 C13 C14 C15 -2.2(5) . . . . ?
C12 C13 C14 C5 178.9(3) . . . . ?
C4 C5 C14 C13 -157.6(3) . . . . ?
C6 C5 C14 C13 19.4(5) . . . . ?
C4 C5 C14 C15 23.5(5) . . . . ?
C6 C5 C14 C15 -159.4(3) . . . . ?
C13 C14 C15 C16 5.3(5) . . . . ?
C5 C14 C15 C16 -175.7(3) . . . . ?
C14 C15 C16 N2 -10.3(5) . . . . ?
O1 C17 C18 C19 171.2(3) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C17 C18 C19 C30 178.1(3) . . . . ?
C18 C19 C20 C21 2.2(5) . . . . ?
C30 C19 C20 C21 -177.2(3) . . . . ?
C19 C20 C21 C22 -2.2(5) . . . . ?
C19 C20 C21 C25 179.8(3) . . . . ?
O1 C17 C22 C21 -170.3(3) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C20 C21 C22 C17 1.3(5) . . . . ?
C25 C21 C22 C17 179.3(3) . . . . ?
N3 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 -2.6(5) . . . . ?
C23 C24 C25 C21 -175.4(3) . . . . ?
C20 C21 C25 C24 28.0(5) . . . . ?
C22 C21 C25 C24 -150.0(4) . . . . ?
C20 C21 C25 C26 -144.4(4) . . . . ?
C22 C21 C25 C26 37.6(5) . . . . ?
C24 C25 C26 C27 3.8(5) . . . . ?
C21 C25 C26 C27 176.8(3) . . . . ?
C25 C26 C27 N3 -2.9(5) . . . . ?
N4 C28 C29 C30 -4.9(6) . . . . ?
C28 C29 C30 C31 9.8(5) . . . . ?
C28 C29 C30 C19 -175.9(4) . . . . ?
C20 C19 C30 C31 5.9(5) . . . . ?
C18 C19 C30 C31 -173.6(3) . . . . ?
C20 C19 C30 C29 -167.8(3) . . . . ?
C18 C19 C30 C29 12.8(5) . . . . ?
C29 C30 C31 C32 -7.1(4) . . . . ?
C19 C30 C31 C32 178.7(3) . . . . ?
C30 C31 C32 N4 -0.3(6) . . . . ?
O2 C33 C34 C39 173.8(3) . . . . ?
O3 C33 C34 C39 -8.1(5) . . . . ?
O2 C33 C34 C35 -3.6(5) . . . . ?
O3 C33 C34 C35 174.5(3) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C33 C34 C35 C36 178.7(3) . . . . ?
C34 C35 C36 C37 1.8(6) . . . . ?
C35 C36 C37 C38 -2.8(6) . . . . ?
C35 C36 C37 S1 177.5(3) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
S1 C37 C38 C39 -179.6(3) . . . . ?
C35 C34 C39 C38 -3.5(5) . . . . ?
C33 C34 C39 C38 179.2(3) . . . . ?
C37 C38 C39 C34 2.4(5) . . . . ?
C45 C40 C41 C42 -0.5(6) . . . . ?
S1 C40 C41 C42 175.8(3) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C41 C42 C43 C46 -177.3(3) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C46 C43 C44 C45 177.4(3) . . . . ?
C41 C40 C45 C44 0.5(6) . . . . ?
S1 C40 C45 C44 -175.9(3) . . . . ?
C43 C44 C45 C40 -0.6(6) . . . . ?
C42 C43 C46 O7 171.5(3) . . . . ?
C44 C43 C46 O7 -5.0(5) . . . . ?
C42 C43 C46 O6 -10.1(6) . . . . ?
C44 C43 C46 O6 173.4(3) . . . . ?
O8 C47 C48 C49 12.0(5) . . . . ?
O9 C47 C48 C49 -165.8(4) . . . . ?
O8 C47 C48 C53 -164.4(3) . . . . ?
O9 C47 C48 C53 17.8(6) . . . . ?
C53 C48 C49 C50 -0.3(5) . . . . ?
C47 C48 C49 C50 -176.7(3) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C49 C50 C51 C52 -0.3(6) . . . . ?
C49 C50 C51 S2 174.4(3) . . . . ?
C50 C51 C52 C53 -0.2(6) . . . . ?
S2 C51 C52 C53 -175.1(3) . . . . ?
C51 C52 C53 C48 0.5(5) . . . . ?
C49 C48 C53 C52 -0.3(5) . . . . ?
C47 C48 C53 C52 176.2(3) . . . . ?
C59 C54 C55 C56 5.7(5) . . . . ?
S2 C54 C55 C56 -169.6(3) . . . . ?
C54 C55 C56 C57 -4.9(6) . . . . ?
C55 C56 C57 C58 1.7(6) . . . . ?
C55 C56 C57 C60 -178.2(3) . . . . ?
C56 C57 C58 C59 0.8(5) . . . . ?
C60 C57 C58 C59 -179.4(3) . . . . ?
C55 C54 C59 C58 -3.5(5) . . . . ?
S2 C54 C59 C58 171.9(3) . . . . ?
C57 C58 C59 C54 0.1(5) . . . . ?
C56 C57 C60 O12 -10.6(5) . . . . ?
C58 C57 C60 O12 169.6(3) . . . . ?
C56 C57 C60 O13 168.8(3) . . . . ?
C58 C57 C60 O13 -11.0(5) . . . . ?
O15 C61 C62 C67 -3.4(5) . . . . ?
O14 C61 C62 C67 178.8(3) . . . . ?
O15 C61 C62 C63 -177.2(3) . . . . ?
O14 C61 C62 C63 4.9(5) . . . . ?
C67 C62 C63 C64 0.9(5) . . . . ?
C61 C62 C63 C64 174.9(3) . . . . ?
C62 C63 C64 C65 3.0(5) . . . . ?
C63 C64 C65 C66 -5.8(5) . . . . ?
C63 C64 C65 S3 176.5(3) . . . . ?
C64 C65 C66 C67 4.6(5) . . . . ?
S3 C65 C66 C67 -177.7(3) . . . . ?
C63 C62 C67 C66 -2.1(6) . . . . ?
C61 C62 C67 C66 -176.0(3) . . . . ?
C65 C66 C67 C62 -0.6(6) . . . . ?
C73 C68 C69 C70 -1.1(6) . . . . ?
S3 C68 C69 C70 -178.0(3) . . . . ?
C68 C69 C70 C71 1.0(6) . . . . ?
C69 C70 C71 C72 -1.8(6) . . . . ?
C69 C70 C71 C74 178.1(4) . . . . ?
C70 C71 C72 C73 2.7(6) . . . . ?
C74 C71 C72 C73 -177.2(3) . . . . ?
C71 C72 C73 C68 -2.7(5) . . . . ?
C69 C68 C73 C72 1.9(6) . . . . ?
S3 C68 C73 C72 178.7(3) . . . . ?
C70 C71 C74 O18 -7.3(5) . . . . ?
C72 C71 C74 O18 172.6(3) . . . . ?
C70 C71 C74 O19 173.3(3) . . . . ?
C72 C71 C74 O19 -6.8(6) . . . . ?
C10 C11 N1 C7 2.3(5) . . . . ?
C10 C11 N1 Ni2 176.9(3) . . . 2_656 ?
C8 C7 N1 C11 -2.6(5) . . . . ?
C8 C7 N1 Ni2 -177.4(3) . . . 2_656 ?
C13 C12 N2 C16 -8.1(5) . . . . ?
C13 C12 N2 Ni1 171.8(3) . . . . ?
C15 C16 N2 C12 11.1(4) . . . . ?
C15 C16 N2 Ni1 -168.8(2) . . . . ?
C26 C27 N3 C23 0.5(4) . . . . ?
C26 C27 N3 Ni1 -178.7(3) . . . 2_566 ?
C24 C23 N3 C27 0.8(4) . . . . ?
C24 C23 N3 Ni1 179.9(3) . . . 2_566 ?
C31 C32 N4 C28 5.6(5) . . . . ?
C31 C32 N4 Ni2 -170.9(3) . . . 1_466 ?
C29 C28 N4 C32 -3.1(4) . . . . ?
C29 C28 N4 Ni2 173.7(3) . . . 1_466 ?
C75 C76 N5 C76 -105(100) . . . 2_756 ?
C22 C17 O1 C3 -47.5(4) . . . . ?
C18 C17 O1 C3 142.1(3) . . . . ?
C2 C3 O1 C17 -58.6(4) . . . . ?
C4 C3 O1 C17 127.5(3) . . . . ?
O3 C33 O2 Ni1 -0.6(5) . . . . ?
C34 C33 O2 Ni1 177.3(2) . . . . ?
O2 C33 O3 Ni3 -31.0(8) . . . . ?
C34 C33 O3 Ni3 151.1(4) . . . . ?
O19 Ni3 O3 C33 120.1(5) 2_665 . . . ?
O1W Ni3 O3 C33 -56.5(5) . . . . ?
O14 Ni3 O3 C33 -146.2(5) . . . . ?
O6 Ni3 O3 C33 -103.0(7) 1_645 . . . ?
O9 Ni3 O3 C33 28.4(5) . . . . ?
O7 C46 O6 Ni3 -91.9(8) . . . 1_465 ?
C43 C46 O6 Ni3 89.8(8) . . . 1_465 ?
O6 C46 O7 Ni2 0.4(4) . . . 1_465 ?
C43 C46 O7 Ni2 178.8(3) . . . 1_465 ?
O9 C47 O8 Ni1 -10.5(3) . . . . ?
C48 C47 O8 Ni1 171.5(3) . . . . ?
O8 C47 O9 Ni3 -164.2(4) . . . . ?
C48 C47 O9 Ni3 13.6(8) . . . . ?
O8 C47 O9 Ni1 9.5(3) . . . . ?
C48 C47 O9 Ni1 -172.7(3) . . . . ?
O19 Ni3 O9 C47 88.1(6) 2_665 . . . ?
O1W Ni3 O9 C47 -99.5(6) . . . . ?
O3 Ni3 O9 C47 172.8(6) . . . . ?
O14 Ni3 O9 C47 -132.7(8) . . . . ?
O6 Ni3 O9 C47 -15.4(6) 1_645 . . . ?
O19 Ni3 O9 Ni1 -84.82(12) 2_665 . . . ?
O1W Ni3 O9 Ni1 87.56(12) . . . . ?
O3 Ni3 O9 Ni1 -0.15(12) . . . . ?
O14 Ni3 O9 Ni1 54.3(8) . . . . ?
O6 Ni3 O9 Ni1 171.62(11) 1_645 . . . ?
C33 O2 Ni1 O13 110.6(3) . . . 2_756 ?
C33 O2 Ni1 O8 16.3(5) . . . . ?
C33 O2 Ni1 N2 -166.0(3) . . . . ?
C33 O2 Ni1 N3 -77.1(3) . . . 2_566 ?
C33 O2 Ni1 O9 13.4(3) . . . . ?
C47 O8 Ni1 O2 2.8(5) . . . . ?
C47 O8 Ni1 O13 -92.1(2) . . . 2_756 ?
C47 O8 Ni1 N2 -174.9(2) . . . . ?
C47 O8 Ni1 N3 96.1(2) . . . 2_566 ?
C47 O8 Ni1 O9 6.1(2) . . . . ?
C12 N2 Ni1 O2 156.1(2) . . . . ?
C16 N2 Ni1 O2 -24.0(2) . . . . ?
C12 N2 Ni1 O13 -112.2(2) . . . 2_756 ?
C16 N2 Ni1 O13 67.8(2) . . . 2_756 ?
C12 N2 Ni1 O8 -24.6(2) . . . . ?
C16 N2 Ni1 O8 155.4(2) . . . . ?
C12 N2 Ni1 N3 66.1(2) . . . 2_566 ?
C16 N2 Ni1 N3 -114.0(2) . . . 2_566 ?
C12 N2 Ni1 O9 -22.6(4) . . . . ?
C16 N2 Ni1 O9 157.34(16) . . . . ?
C47 O9 Ni1 O2 173.0(2) . . . . ?
Ni3 O9 Ni1 O2 -9.92(14) . . . . ?
C47 O9 Ni1 O13 78.2(2) . . . 2_756 ?
Ni3 O9 Ni1 O13 -104.74(12) . . . 2_756 ?
C47 O9 Ni1 O8 -6.0(2) . . . . ?
Ni3 O9 Ni1 O8 171.07(16) . . . . ?
C47 O9 Ni1 N2 -8.3(3) . . . . ?
Ni3 O9 Ni1 N2 168.73(19) . . . . ?
C47 O9 Ni1 N3 -96.6(2) . . . 2_566 ?
Ni3 O9 Ni1 N3 80.41(13) . . . 2_566 ?
O12 C60 O13 Ni1 14.0(5) . . . 2_756 ?
C57 C60 O13 Ni1 -165.3(2) . . . 2_756 ?
O15 C61 O14 Ni3 5.6(6) . . . . ?
C62 C61 O14 Ni3 -176.8(2) . . . . ?
O19 Ni3 O14 C61 -60.4(3) 2_665 . . . ?
O1W Ni3 O14 C61 127.4(3) . . . . ?
O3 Ni3 O14 C61 -144.9(3) . . . . ?
O6 Ni3 O14 C61 42.5(3) 1_645 . . . ?
O9 Ni3 O14 C61 160.5(7) . . . . ?
O14 C61 O15 Ni2 -11.8(6) . . . . ?
C62 C61 O15 Ni2 170.6(2) . . . . ?
O18 Ni2 O15 C61 87.8(3) 2_665 . . . ?
O7 Ni2 O15 C61 -85.2(3) 1_645 . . . ?
N4 Ni2 O15 C61 -179.9(3) 1_644 . . . ?
N1 Ni2 O15 C61 8.2(7) 2_656 . . . ?
O19 C74 O18 Ni2 18.0(5) . . . 2_665 ?
C71 C74 O18 Ni2 -161.2(2) . . . 2_665 ?
O18 C74 O19 Ni3 -41.6(6) . . . 2_665 ?
C71 C74 O19 Ni3 137.6(3) . . . 2_665 ?
C45 C40 S1 O5 48.0(3) . . . . ?
C41 C40 S1 O5 -128.3(3) . . . . ?
C45 C40 S1 O4 178.0(3) . . . . ?
C41 C40 S1 O4 1.7(4) . . . . ?
C45 C40 S1 C37 -67.7(3) . . . . ?
C41 C40 S1 C37 115.9(3) . . . . ?
C36 C37 S1 O5 165.5(3) . . . . ?
C38 C37 S1 O5 -14.2(4) . . . . ?
C36 C37 S1 O4 34.2(4) . . . . ?
C38 C37 S1 O4 -145.5(3) . . . . ?
C36 C37 S1 C40 -80.0(4) . . . . ?
C38 C37 S1 C40 100.2(3) . . . . ?
C52 C51 S2 O10 -152.1(3) . . . . ?
C50 C51 S2 O10 33.0(4) . . . . ?
C52 C51 S2 O11 -19.4(4) . . . . ?
C50 C51 S2 O11 165.7(3) . . . . ?
C52 C51 S2 C54 95.3(3) . . . . ?
C50 C51 S2 C54 -79.6(3) . . . . ?
C55 C54 S2 O10 -19.8(3) . . . . ?
C59 C54 S2 O10 164.7(3) . . . . ?
C55 C54 S2 O11 -151.2(3) . . . . ?
C59 C54 S2 O11 33.4(3) . . . . ?
C55 C54 S2 C51 93.5(3) . . . . ?
C59 C54 S2 C51 -81.9(3) . . . . ?
C69 C68 S3 O16 -23.7(3) . . . . ?
C73 C68 S3 O16 159.4(3) . . . . ?
C69 C68 S3 O17 -156.8(3) . . . . ?
C73 C68 S3 O17 26.3(4) . . . . ?
C69 C68 S3 C65 90.1(3) . . . . ?
C73 C68 S3 C65 -86.8(3) . . . . ?
C64 C65 S3 O16 18.7(3) . . . . ?
C66 C65 S3 O16 -159.1(3) . . . . ?
C64 C65 S3 O17 151.8(3) . . . . ?
C66 C65 S3 O17 -25.9(3) . . . . ?
C64 C65 S3 C68 -94.7(3) . . . . ?
C66 C65 S3 C68 87.5(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.014 0.139 0.361 7 3 ' '
2 0.155 0.412 0.507 24 9 ' '
3 0.500 0.000 0.500 180 92 ' '
4 0.500 0.502 0.000 188 74 ' '
5 0.845 0.588 0.493 24 9 ' '
6 0.986 0.861 0.639 7 3 ' '
_platon_squeeze_details          
;
;



_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 1002456'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H48 Co3 N4 O20 S3'
_chemical_formula_sum            'C74 H48 Co3 N4 O20 S3'
_chemical_formula_weight         1586.13

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'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  ' -P1'

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

_cell_length_a                   14.2269(18)
_cell_length_b                   14.7692(11)
_cell_length_c                   21.6912(19)
_cell_angle_alpha                90.391(2)
_cell_angle_beta                 94.357(3)
_cell_angle_gamma                118.233(2)
_cell_volume                     3999.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1618
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28024
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14993
_reflns_number_gt                9506
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14993
_refine_ls_number_parameters     925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9327(3) 0.0920(3) -0.00476(17) 0.0444(9) Uani 1 1 d . . .
H1 H 0.9562 0.0467 0.0104 0.053 Uiso 1 1 calc R . .
C2 C 0.8738(3) 0.0709(3) -0.06207(18) 0.0469(9) Uani 1 1 d . . .
H2 H 0.8560 0.0099 -0.0842 0.056 Uiso 1 1 calc R . .
C3 C 0.8404(3) 0.1402(3) -0.08750(18) 0.0439(9) Uani 1 1 d . . .
C4 C 0.8667(3) 0.2288(3) -0.05163(18) 0.0515(10) Uani 1 1 d . . .
H4 H 0.8457 0.2760 -0.0665 0.062 Uiso 1 1 calc R . .
C5 C 0.9237(4) 0.2480(3) 0.0060(2) 0.0566(12) Uani 1 1 d . . .
H5 H 0.9403 0.3078 0.0291 0.068 Uiso 1 1 calc R . .
C6 C 0.7795(3) 0.1186(3) -0.15012(17) 0.0473(10) Uani 1 1 d . . .
C7 C 0.7187(3) 0.0190(3) -0.17358(16) 0.0402(8) Uani 1 1 d . . .
H7 H 0.7188 -0.0346 -0.1513 0.048 Uiso 1 1 calc R . .
C8 C 0.6571(3) -0.0031(3) -0.22993(18) 0.0456(9) Uani 1 1 d . . .
C9 C 0.6599(3) 0.0758(3) -0.26463(19) 0.0459(9) Uani 1 1 d . . .
H9 H 0.6214 0.0611 -0.3033 0.055 Uiso 1 1 calc R . .
C10 C 0.7204(3) 0.1779(3) -0.24196(17) 0.0416(9) Uani 1 1 d . . .
C11 C 0.7806(3) 0.1983(3) -0.18423(18) 0.0456(9) Uani 1 1 d . . .
H11 H 0.8216 0.2659 -0.1687 0.055 Uiso 1 1 calc R . .
C12 C 0.8059(3) 0.4414(3) -0.30579(18) 0.0511(10) Uani 1 1 d . . .
H12 H 0.8640 0.5073 -0.3004 0.061 Uiso 1 1 calc R . .
C13 C 0.8064(3) 0.3631(3) -0.27148(18) 0.0463(9) Uani 1 1 d . . .
H13 H 0.8651 0.3770 -0.2436 0.056 Uiso 1 1 calc R . .
C14 C 0.7196(3) 0.2625(3) -0.27792(18) 0.0448(9) Uani 1 1 d . . .
C15 C 0.6337(3) 0.2459(3) -0.32071(18) 0.0500(10) Uani 1 1 d . . .
H15 H 0.5751 0.1805 -0.3263 0.060 Uiso 1 1 calc R . .
C16 C 0.6343(3) 0.3254(3) -0.3552(2) 0.0527(11) Uani 1 1 d . . .
H16 H 0.5763 0.3128 -0.3834 0.063 Uiso 1 1 calc R . .
C17 C 0.50353(13) -0.15321(17) -0.27251(11) 0.0466(9) Uani 1 1 d G . .
C18 C 0.42175(18) -0.15547(17) -0.24024(9) 0.0447(9) Uani 1 1 d G . .
H18 H 0.4381 -0.1117 -0.2055 0.054 Uiso 1 1 calc R . .
C19 C 0.31553(15) -0.22311(19) -0.25995(10) 0.0434(9) Uani 1 1 d G . .
C20 C 0.29109(13) -0.28849(17) -0.31192(11) 0.0434(9) Uani 1 1 d G . .
H20 H 0.2200 -0.3337 -0.3251 0.052 Uiso 1 1 calc R . .
C21 C 0.37287(17) -0.28623(18) -0.34419(9) 0.0441(9) Uani 1 1 d G . .
C22 C 0.47909(15) -0.21860(19) -0.32448(10) 0.0449(9) Uani 1 1 d G . .
H22 H 0.5338 -0.2171 -0.3461 0.054 Uiso 1 1 calc R . .
C23 C 0.0514(3) -0.3153(3) -0.19054(18) 0.0500(10) Uani 1 1 d . . .
H23 H -0.0120 -0.3763 -0.1883 0.060 Uiso 1 1 calc R . .
C24 C 0.1324(3) -0.3156(3) -0.22217(18) 0.0444(9) Uani 1 1 d . . .
H24 H 0.1229 -0.3763 -0.2413 0.053 Uiso 1 1 calc R . .
C25 C 0.2283(3) -0.2247(3) -0.22530(17) 0.0416(9) Uani 1 1 d . . .
C26 C 0.2390(3) -0.1374(3) -0.19642(17) 0.0459(9) Uani 1 1 d . . .
H26 H 0.3030 -0.0766 -0.1970 0.055 Uiso 1 1 calc R . .
C27 C 0.1561(3) -0.1375(3) -0.16617(18) 0.0448(9) Uani 1 1 d . . .
H27 H 0.1643 -0.0764 -0.1484 0.054 Uiso 1 1 calc R . .
C28 C 0.4087(3) -0.4177(3) -0.4854(2) 0.0549(11) Uani 1 1 d . . .
H28 H 0.4643 -0.4194 -0.5044 0.066 Uiso 1 1 calc R . .
C29 C 0.4305(4) -0.3625(3) -0.4357(2) 0.0619(12) Uani 1 1 d . . .
H29 H 0.5016 -0.3261 -0.4195 0.074 Uiso 1 1 calc R . .
C30 C 0.3468(3) -0.3537(3) -0.40219(18) 0.0434(9) Uani 1 1 d . . .
C31 C 0.2419(3) -0.4154(3) -0.4306(2) 0.0548(11) Uani 1 1 d . . .
H31 H 0.1846 -0.4156 -0.4125 0.066 Uiso 1 1 calc R . .
C32 C 0.2212(3) -0.4754(3) -0.4843(2) 0.0558(11) Uani 1 1 d . . .
H32 H 0.1513 -0.5158 -0.5016 0.067 Uiso 1 1 calc R . .
C33 C 1.0538(3) 0.0671(3) 0.19653(18) 0.0410(9) Uani 1 1 d . . .
C34 C 1.0156(3) -0.0443(3) 0.21216(17) 0.0402(8) Uani 1 1 d . . .
C35 C 1.0435(3) -0.0679(3) 0.2705(2) 0.0509(10) Uani 1 1 d . . .
H35 H 1.0867 -0.0152 0.2997 0.061 Uiso 1 1 calc R . .
C36 C 1.0072(3) -0.1690(3) 0.2850(2) 0.0517(10) Uani 1 1 d . . .
H36 H 1.0262 -0.1840 0.3241 0.062 Uiso 1 1 calc R . .
C37 C 0.9428(3) -0.2486(3) 0.2422(2) 0.0505(10) Uani 1 1 d . . .
C38 C 0.9160(3) -0.2244(3) 0.1834(2) 0.0540(11) Uani 1 1 d . . .
H38 H 0.8743 -0.2769 0.1539 0.065 Uiso 1 1 calc R . .
C39 C 0.9511(3) -0.1230(3) 0.1690(2) 0.0523(10) Uani 1 1 d . . .
H39 H 0.9312 -0.1076 0.1303 0.063 Uiso 1 1 calc R . .
C40 C 0.7616(3) -0.4148(3) 0.2789(2) 0.0508(10) Uani 1 1 d . . .
C41 C 0.7497(3) -0.3701(3) 0.3323(2) 0.0588(11) Uani 1 1 d . . .
H41 H 0.8095 -0.3194 0.3555 0.071 Uiso 1 1 calc R . .
C42 C 0.6461(3) -0.4023(3) 0.3510(2) 0.0512(10) Uani 1 1 d . . .
H42 H 0.6369 -0.3706 0.3855 0.061 Uiso 1 1 calc R . .
C43 C 0.5586(3) -0.4814(3) 0.31774(17) 0.0415(9) Uani 1 1 d . . .
C44 C 0.5717(3) -0.5266(3) 0.26469(19) 0.0482(10) Uani 1 1 d . . .
H44 H 0.5125 -0.5792 0.2422 0.058 Uiso 1 1 calc R . .
C45 C 0.6752(3) -0.4922(3) 0.2453(2) 0.0538(10) Uani 1 1 d . . .
H45 H 0.6846 -0.5219 0.2099 0.065 Uiso 1 1 calc R . .
C46 C 0.4493(3) -0.5164(3) 0.33953(17) 0.0422(9) Uani 1 1 d . . .
C47 C 0.9322(3) -0.3094(3) 0.64195(18) 0.0426(9) Uani 1 1 d . . .
C48 C 1.0431(3) -0.2414(3) 0.62717(17) 0.0396(8) Uani 1 1 d . . .
C49 C 1.0811(3) -0.2684(3) 0.57607(19) 0.0487(10) Uani 1 1 d . . .
H49 H 1.0370 -0.3290 0.5527 0.058 Uiso 1 1 calc R . .
C50 C 1.1847(3) -0.2046(3) 0.5601(2) 0.0503(10) Uani 1 1 d . . .
H50 H 1.2105 -0.2223 0.5265 0.060 Uiso 1 1 calc R . .
C51 C 1.2485(3) -0.1142(3) 0.5954(2) 0.0546(11) Uani 1 1 d . . .
C52 C 1.2123(3) -0.0883(3) 0.64694(19) 0.0569(12) Uani 1 1 d . . .
H52 H 1.2565 -0.0284 0.6709 0.068 Uiso 1 1 calc R . .
C53 C 1.1102(3) -0.1525(3) 0.66204(19) 0.0514(10) Uani 1 1 d . . .
H53 H 1.0858 -0.1355 0.6966 0.062 Uiso 1 1 calc R . .
C54 C 1.3540(3) 0.0494(3) 0.52124(19) 0.0515(10) Uani 1 1 d . . .
C55 C 1.3264(4) 0.0235(3) 0.4594(2) 0.0545(11) Uani 1 1 d . . .
H55 H 1.3258 -0.0351 0.4428 0.065 Uiso 1 1 calc R . .
C56 C 1.2998(3) 0.0832(3) 0.42165(19) 0.0455(9) Uani 1 1 d . . .
H56 H 1.2811 0.0651 0.3796 0.055 Uiso 1 1 calc R . .
C57 C 1.3004(3) 0.1710(3) 0.44580(17) 0.0400(8) Uani 1 1 d . . .
C58 C 1.3293(3) 0.1984(3) 0.50947(19) 0.0548(11) Uani 1 1 d . . .
H58 H 1.3305 0.2572 0.5261 0.066 Uiso 1 1 calc R . .
C59 C 1.3558(3) 0.1362(3) 0.54713(19) 0.0532(11) Uani 1 1 d . . .
H59 H 1.3746 0.1529 0.5893 0.064 Uiso 1 1 calc R . .
C60 C 1.2762(3) 0.2412(3) 0.40548(17) 0.0424(9) Uani 1 1 d . . .
C61 C 1.1998(3) 0.4095(3) 0.14775(16) 0.0419(9) Uani 1 1 d . . .
C62 C 1.2892(3) 0.5201(3) 0.15386(17) 0.0471(10) Uani 1 1 d . . .
C63 C 1.2792(3) 0.5936(3) 0.1195(2) 0.0521(10) Uani 1 1 d . . .
H63 H 1.2182 0.5755 0.0926 0.062 Uiso 1 1 calc R . .
C64 C 1.3606(3) 0.6953(3) 0.1250(2) 0.0514(10) Uani 1 1 d . . .
H64 H 1.3541 0.7457 0.1025 0.062 Uiso 1 1 calc R . .
C65 C 1.4529(3) 0.7206(3) 0.16527(19) 0.0559(11) Uani 1 1 d . . .
C66 C 1.4606(3) 0.6457(3) 0.19953(19) 0.0549(11) Uani 1 1 d . . .
H66 H 1.5204 0.6636 0.2273 0.066 Uiso 1 1 calc R . .
C67 C 1.3813(4) 0.5450(3) 0.19321(19) 0.0630(13) Uani 1 1 d . . .
H67 H 1.3889 0.4943 0.2148 0.076 Uiso 1 1 calc R . .
C68 C 1.6269(3) 0.8424(3) 0.1038(2) 0.0542(11) Uani 1 1 d . . .
C69 C 1.6057(4) 0.8784(3) 0.0484(2) 0.0554(11) Uani 1 1 d . . .
H69 H 1.5631 0.9106 0.0465 0.067 Uiso 1 1 calc R . .
C70 C 1.6491(4) 0.8656(3) -0.0044(2) 0.0585(11) Uani 1 1 d . . .
H70 H 1.6355 0.8898 -0.0417 0.070 Uiso 1 1 calc R . .
C71 C 1.7118(3) 0.8176(3) -0.00197(17) 0.0449(9) Uani 1 1 d . . .
C72 C 1.7348(4) 0.7843(3) 0.05340(18) 0.0528(10) Uani 1 1 d . . .
H72 H 1.7794 0.7543 0.0553 0.063 Uiso 1 1 calc R . .
C73 C 1.6915(4) 0.7954(3) 0.10663(18) 0.0548(11) Uani 1 1 d . . .
H73 H 1.7058 0.7715 0.1438 0.066 Uiso 1 1 calc R . .
C74 C 1.7569(3) 0.8022(3) -0.05971(18) 0.0448(9) Uani 1 1 d . . .
Co1 Co 1.06255(4) 0.22425(4) 0.11240(2) 0.04669(15) Uani 1 1 d . . .
Co2 Co 1.28625(4) 0.45382(3) 0.39971(2) 0.03056(12) Uani 1 1 d . . .
Co3 Co 1.22151(4) 0.28000(3) 0.27108(2) 0.03342(13) Uani 1 1 d . . .
N1 N 0.9561(2) 0.1802(2) 0.02961(14) 0.0415(7) Uani 1 1 d . . .
N2 N 0.7210(2) 0.4232(2) -0.34756(13) 0.0410(7) Uani 1 1 d . . .
N3 N 0.0629(3) -0.2266(2) -0.16244(14) 0.0481(8) Uani 1 1 d . . .
N4 N 0.3065(3) -0.4743(2) -0.51173(14) 0.0419(7) Uani 1 1 d . . .
O1 O 0.6137(2) -0.10210(19) -0.25506(12) 0.0471(7) Uani 1 1 d . . .
O2 O 1.0281(2) 0.08350(19) 0.14277(11) 0.0429(6) Uani 1 1 d . . .
O3 O 1.1016(2) 0.13286(19) 0.23867(12) 0.0490(7) Uani 1 1 d . . .
O4 O 0.8854(2) -0.4367(2) 0.20684(14) 0.0571(7) Uani 1 1 d . . .
O5 O 0.9545(2) -0.3815(2) 0.31543(15) 0.0620(8) Uani 1 1 d . . .
O6 O 0.36534(19) -0.57651(16) 0.30793(10) 0.0341(5) Uani 1 1 d . . .
O7 O 0.4486(2) -0.4800(2) 0.39190(12) 0.0461(6) Uani 1 1 d . . .
O8 O 1.1318(2) 0.38367(18) 0.10043(12) 0.0426(6) Uani 1 1 d . . .
O9 O 1.19646(19) 0.34344(17) 0.18369(10) 0.0363(5) Uani 1 1 d . . .
O10 O 1.5166(2) 0.9174(2) 0.15612(14) 0.0646(9) Uani 1 1 d . . .
O11 O 1.6283(2) 0.8594(2) 0.22448(14) 0.0720(10) Uani 1 1 d . . .
O12 O 1.7126(2) 0.8118(2) -0.10943(12) 0.0481(6) Uani 1 1 d . . .
O13 O 1.8277(2) 0.7746(2) -0.05361(12) 0.0493(7) Uani 1 1 d . . .
O14 O 1.2527(2) 0.21448(18) 0.34912(12) 0.0464(7) Uani 1 1 d . . .
O15 O 1.2864(2) 0.32289(19) 0.43019(12) 0.0459(6) Uani 1 1 d . . .
O16 O 1.4075(2) -0.0978(2) 0.53409(14) 0.0583(8) Uani 1 1 d . . .
O17 O 1.4442(2) 0.0258(2) 0.62564(14) 0.0632(9) Uani 1 1 d . . .
O18 O 0.8744(2) -0.3830(2) 0.60224(13) 0.0500(7) Uani 1 1 d . . .
O19 O 0.90033(19) -0.29268(16) 0.69094(11) 0.0352(5) Uani 1 1 d . . .
O1W O 1.3297(2) 0.2566(2) 0.22449(12) 0.0473(6) Uani 1 1 d . . .
H1X H 1.3270 0.1929 0.2361 0.057 Uiso 1 1 d R . .
H1Y H 1.3119 0.2538 0.1807 0.057 Uiso 1 1 d R . .
S1 S 0.89369(9) -0.37699(8) 0.25979(5) 0.0537(3) Uani 1 1 d . . .
S2 S 1.37839(9) -0.03484(8) 0.57102(5) 0.0561(3) Uani 1 1 d . . .
S3 S 1.56020(9) 0.84534(8) 0.16842(5) 0.0607(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.379(4) . ?
C1 C2 1.391(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.417(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(5) . ?
C3 C6 1.500(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.373(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(5) . ?
C6 C11 1.388(5) . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(5) . ?
C8 O1 1.379(4) . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(5) . ?
C10 C14 1.482(5) . ?
C11 H11 0.9300 . ?
C12 N2 1.370(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(5) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 O1 1.398(3) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C25 1.490(4) . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C30 1.508(4) . ?
C22 H22 0.9300 . ?
C23 N3 1.372(5) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(5) . ?
C26 C27 1.391(5) . ?
C26 H26 0.9300 . ?
C27 N3 1.365(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.272(5) . ?
C28 N4 1.363(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.498(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.415(5) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9300 . ?
C32 N4 1.384(5) . ?
C32 H32 0.9300 . ?
C33 O3 1.229(4) . ?
C33 O2 1.255(4) . ?
C33 C34 1.519(5) . ?
C34 C39 1.383(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.377(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.400(6) . ?
C37 S1 1.739(4) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.369(6) . ?
C40 C41 1.390(6) . ?
C40 S1 1.773(4) . ?
C41 C42 1.411(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(5) . ?
C43 C46 1.504(6) . ?
C44 C45 1.412(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 O6 1.245(4) . ?
C46 O7 1.256(4) . ?
C47 O19 1.253(4) . ?
C47 O18 1.278(4) . ?
C47 C48 1.478(5) . ?
C48 C53 1.377(5) . ?
C48 C49 1.403(5) . ?
C49 C50 1.396(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.388(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(6) . ?
C51 S2 1.783(4) . ?
C52 C53 1.375(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.369(6) . ?
C54 C59 1.384(6) . ?
C54 S2 1.789(4) . ?
C55 C56 1.368(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.390(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.410(5) . ?
C57 C60 1.505(5) . ?
C58 C59 1.396(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 O14 1.253(4) . ?
C60 O15 1.256(4) . ?
C61 O9 1.238(4) . ?
C61 O8 1.276(4) . ?
C61 C62 1.520(5) . ?
C62 C63 1.378(6) . ?
C62 C67 1.397(6) . ?
C63 C64 1.394(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.408(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.379(6) . ?
C65 S3 1.747(4) . ?
C66 C67 1.374(6) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.386(6) . ?
C68 C73 1.387(6) . ?
C68 S3 1.763(4) . ?
C69 C70 1.395(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.376(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.375(5) . ?
C71 C74 1.513(6) . ?
C72 C73 1.393(6) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 O12 1.251(5) . ?
C74 O13 1.251(5) . ?
Co1 O2 2.025(3) . ?
Co1 O13 2.084(3) 2_865 ?
Co1 O8 2.106(2) . ?
Co1 N1 2.140(3) . ?
Co1 N3 2.172(3) 2_655 ?
Co1 O9 2.337(2) . ?
Co2 O18 2.011(3) 2_756 ?
Co2 O15 2.049(2) . ?
Co2 O7 2.060(3) 1_665 ?
Co2 N4 2.122(3) 1_666 ?
Co2 N2 2.186(3) 2_765 ?
Co3 O19 2.059(3) 2_756 ?
Co3 O1W 2.060(3) . ?
Co3 O14 2.077(2) . ?
Co3 O3 2.101(2) . ?
Co3 O9 2.199(2) . ?
Co3 O6 2.223(2) 1_665 ?
N2 Co2 2.186(3) 2_765 ?
N3 Co1 2.172(3) 2_655 ?
N4 Co2 2.122(3) 1_444 ?
O4 S1 1.406(3) . ?
O5 S1 1.451(3) . ?
O6 Co3 2.223(2) 1_445 ?
O7 Co2 2.060(3) 1_445 ?
O10 S3 1.480(4) . ?
O11 S3 1.445(3) . ?
O13 Co1 2.084(3) 2_865 ?
O16 S2 1.443(3) . ?
O17 S2 1.451(3) . ?
O18 Co2 2.011(3) 2_756 ?
O19 Co3 2.059(3) 2_756 ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9600 . ?

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
N1 C1 C2 119.9(4) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C6 121.9(4) . . ?
C2 C3 C6 121.3(3) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C11 119.1(3) . . ?
C7 C6 C3 120.2(4) . . ?
C11 C6 C3 120.7(3) . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 O1 121.3(3) . . ?
C9 C8 C7 120.0(3) . . ?
O1 C8 C7 117.2(3) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 C14 120.3(3) . . ?
C11 C10 C14 120.9(3) . . ?
C6 C11 C10 120.8(3) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C13 120.8(3) . . ?
N2 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C10 121.6(3) . . ?
C13 C14 C10 121.5(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N2 C16 C15 120.1(3) . . ?
N2 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 O1 127.99(18) . . ?
C22 C17 O1 111.37(18) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C25 120.30(19) . . ?
C18 C19 C25 119.70(19) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C30 119.7(2) . . ?
C20 C21 C30 120.2(2) . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N3 C23 C24 121.3(4) . . ?
N3 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 C19 121.2(3) . . ?
C24 C25 C19 120.8(3) . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
N3 C27 C26 120.4(3) . . ?
N3 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 N4 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
N4 C28 H28 118.9 . . ?
C28 C29 C30 122.9(4) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 112.8(3) . . ?
C31 C30 C21 124.3(3) . . ?
C29 C30 C21 122.9(3) . . ?
C32 C31 C30 122.6(4) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 N4 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
N4 C32 H32 120.6 . . ?
O3 C33 O2 125.6(3) . . ?
O3 C33 C34 117.1(3) . . ?
O2 C33 C34 117.1(3) . . ?
C39 C34 C35 119.7(4) . . ?
C39 C34 C33 120.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 S1 121.9(3) . . ?
C38 C37 S1 119.4(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C34 C39 C38 120.1(4) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C45 C40 C41 121.3(4) . . ?
C45 C40 S1 120.7(3) . . ?
C41 C40 S1 117.7(3) . . ?
C40 C41 C42 119.5(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 C46 118.6(3) . . ?
C44 C43 C46 121.0(3) . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 119.5(4) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
O6 C46 O7 122.1(4) . . ?
O6 C46 C43 122.6(3) . . ?
O7 C46 C43 115.2(3) . . ?
O19 C47 O18 124.3(3) . . ?
O19 C47 C48 119.9(3) . . ?
O18 C47 C48 115.9(3) . . ?
C53 C48 C49 119.1(4) . . ?
C53 C48 C47 122.0(4) . . ?
C49 C48 C47 118.9(3) . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 118.7(4) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 121.3(4) . . ?
C52 C51 S2 122.4(3) . . ?
C50 C51 S2 116.2(3) . . ?
C53 C52 C51 119.0(4) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C48 121.6(4) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
C55 C54 C59 121.1(4) . . ?
C55 C54 S2 119.9(3) . . ?
C59 C54 S2 118.9(3) . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 119.6(3) . . ?
C56 C57 C60 122.0(3) . . ?
C58 C57 C60 118.4(3) . . ?
C59 C58 C57 119.1(4) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C54 C59 C58 119.4(4) . . ?
C54 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
O14 C60 O15 126.0(3) . . ?
O14 C60 C57 116.0(3) . . ?
O15 C60 C57 117.9(3) . . ?
O9 C61 O8 119.9(3) . . ?
O9 C61 C62 122.4(3) . . ?
O8 C61 C62 117.3(3) . . ?
C63 C62 C67 121.1(4) . . ?
C63 C62 C61 119.5(3) . . ?
C67 C62 C61 119.4(4) . . ?
C62 C63 C64 119.9(4) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C65 119.0(4) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 S3 120.2(3) . . ?
C64 C65 S3 119.7(4) . . ?
C67 C66 C65 121.0(4) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C62 119.0(4) . . ?
C66 C67 H67 120.5 . . ?
C62 C67 H67 120.5 . . ?
C69 C68 C73 120.4(4) . . ?
C69 C68 S3 119.1(3) . . ?
C73 C68 S3 120.3(4) . . ?
C68 C69 C70 119.0(4) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C71 C70 C69 120.7(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 C74 119.6(4) . . ?
C70 C71 C74 120.4(4) . . ?
C71 C72 C73 120.3(4) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C68 C73 C72 119.6(4) . . ?
C68 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
O12 C74 O13 126.8(4) . . ?
O12 C74 C71 114.9(4) . . ?
O13 C74 C71 118.1(3) . . ?
O2 Co1 O13 93.33(11) . 2_865 ?
O2 Co1 O8 164.42(10) . . ?
O13 Co1 O8 85.95(11) 2_865 . ?
O2 Co1 N1 99.84(11) . . ?
O13 Co1 N1 83.98(11) 2_865 . ?
O8 Co1 N1 95.56(10) . . ?
O2 Co1 N3 91.11(12) . 2_655 ?
O13 Co1 N3 172.11(12) 2_865 2_655 ?
O8 Co1 N3 91.52(11) . 2_655 ?
N1 Co1 N3 88.84(12) . 2_655 ?
O2 Co1 O9 106.16(9) . . ?
O13 Co1 O9 93.14(9) 2_865 . ?
O8 Co1 O9 58.41(9) . . ?
N1 Co1 O9 153.97(10) . . ?
N3 Co1 O9 91.88(10) 2_655 . ?
O18 Co2 O15 89.74(11) 2_756 . ?
O18 Co2 O7 173.71(10) 2_756 1_665 ?
O15 Co2 O7 90.09(11) . 1_665 ?
O18 Co2 N4 92.83(12) 2_756 1_666 ?
O15 Co2 N4 96.82(11) . 1_666 ?
O7 Co2 N4 93.43(11) 1_665 1_666 ?
O18 Co2 N2 88.81(12) 2_756 2_765 ?
O15 Co2 N2 167.65(10) . 2_765 ?
O7 Co2 N2 90.01(11) 1_665 2_765 ?
N4 Co2 N2 95.50(11) 1_666 2_765 ?
O19 Co3 O1W 173.03(9) 2_756 . ?
O19 Co3 O14 92.56(10) 2_756 . ?
O1W Co3 O14 91.10(11) . . ?
O19 Co3 O3 85.13(10) 2_756 . ?
O1W Co3 O3 89.03(11) . . ?
O14 Co3 O3 88.76(10) . . ?
O19 Co3 O9 92.52(9) 2_756 . ?
O1W Co3 O9 83.67(10) . . ?
O14 Co3 O9 174.63(10) . . ?
O3 Co3 O9 89.93(10) . . ?
O19 Co3 O6 102.24(9) 2_756 1_665 ?
O1W Co3 O6 83.97(9) . 1_665 ?
O14 Co3 O6 85.11(9) . 1_665 ?
O3 Co3 O6 170.59(10) . 1_665 ?
O9 Co3 O6 95.52(8) . 1_665 ?
C5 N1 C1 119.6(3) . . ?
C5 N1 Co1 119.1(2) . . ?
C1 N1 Co1 120.6(2) . . ?
C12 N2 C16 119.6(3) . . ?
C12 N2 Co2 121.9(2) . 2_765 ?
C16 N2 Co2 118.3(2) . 2_765 ?
C27 N3 C23 118.8(3) . . ?
C27 N3 Co1 119.3(2) . 2_655 ?
C23 N3 Co1 121.9(3) . 2_655 ?
C28 N4 C32 120.7(3) . . ?
C28 N4 Co2 117.2(3) . 1_444 ?
C32 N4 Co2 121.8(2) . 1_444 ?
C8 O1 C17 117.3(3) . . ?
C33 O2 Co1 124.5(2) . . ?
C33 O3 Co3 150.9(3) . . ?
C46 O6 Co3 161.4(2) . 1_445 ?
C46 O7 Co2 100.7(2) . 1_445 ?
C61 O8 Co1 95.5(2) . . ?
C61 O9 Co3 157.8(2) . . ?
C61 O9 Co1 85.83(19) . . ?
Co3 O9 Co1 115.09(10) . . ?
C74 O13 Co1 132.7(3) . 2_865 ?
C60 O14 Co3 134.6(2) . . ?
C60 O15 Co2 136.0(2) . . ?
C47 O18 Co2 120.7(2) . 2_756 ?
C47 O19 Co3 145.0(2) . 2_756 ?
Co3 O1W H1X 109.3 . . ?
Co3 O1W H1Y 109.6 . . ?
H1X O1W H1Y 109.5 . . ?
O4 S1 O5 118.68(19) . . ?
O4 S1 C37 110.3(2) . . ?
O5 S1 C37 108.3(2) . . ?
O4 S1 C40 107.25(19) . . ?
O5 S1 C40 107.4(2) . . ?
C37 S1 C40 103.92(19) . . ?
O16 S2 O17 122.52(19) . . ?
O16 S2 C51 108.5(2) . . ?
O17 S2 C51 106.0(2) . . ?
O16 S2 C54 108.49(19) . . ?
O17 S2 C54 107.70(19) . . ?
C51 S2 C54 101.7(2) . . ?
O11 S3 O10 119.82(19) . . ?
O11 S3 C65 108.2(2) . . ?
O10 S3 C65 108.1(2) . . ?
O11 S3 C68 109.5(2) . . ?
O10 S3 C68 107.6(2) . . ?
C65 S3 C68 102.21(19) . . ?

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
N1 C1 C2 C3 2.5(6) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C1 C2 C3 C6 178.3(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C6 C3 C4 C5 -179.5(4) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C4 C3 C6 C7 -154.1(4) . . . . ?
C2 C3 C6 C7 25.9(6) . . . . ?
C4 C3 C6 C11 23.7(6) . . . . ?
C2 C3 C6 C11 -156.3(4) . . . . ?
C11 C6 C7 C8 -1.3(6) . . . . ?
C3 C6 C7 C8 176.5(4) . . . . ?
C6 C7 C8 C9 2.9(6) . . . . ?
C6 C7 C8 O1 169.1(4) . . . . ?
O1 C8 C9 C10 -168.8(4) . . . . ?
C7 C8 C9 C10 -3.2(6) . . . . ?
C8 C9 C10 C11 2.0(6) . . . . ?
C8 C9 C10 C14 -177.2(4) . . . . ?
C7 C6 C11 C10 0.2(6) . . . . ?
C3 C6 C11 C10 -177.6(4) . . . . ?
C9 C10 C11 C6 -0.5(6) . . . . ?
C14 C10 C11 C6 178.7(4) . . . . ?
N2 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C12 C13 C14 C10 179.0(4) . . . . ?
C9 C10 C14 C15 24.6(6) . . . . ?
C11 C10 C14 C15 -154.6(4) . . . . ?
C9 C10 C14 C13 -154.1(4) . . . . ?
C11 C10 C14 C13 26.7(6) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C10 C14 C15 C16 -178.8(4) . . . . ?
C14 C15 C16 N2 0.1(7) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
O1 C17 C18 C19 -170.0(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C25 -179.7(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C25 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C30 -177.3(3) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C30 C21 C22 C17 177.3(3) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
O1 C17 C22 C21 171.5(2) . . . . ?
N3 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C23 C24 C25 C19 -178.9(3) . . . . ?
C20 C19 C25 C26 -147.5(3) . . . . ?
C18 C19 C25 C26 32.2(4) . . . . ?
C20 C19 C25 C24 31.7(4) . . . . ?
C18 C19 C25 C24 -148.6(3) . . . . ?
C24 C25 C26 C27 -1.8(6) . . . . ?
C19 C25 C26 C27 177.3(3) . . . . ?
C25 C26 C27 N3 2.7(6) . . . . ?
N4 C28 C29 C30 -0.8(8) . . . . ?
C28 C29 C30 C31 1.9(7) . . . . ?
C28 C29 C30 C21 -178.4(4) . . . . ?
C22 C21 C30 C31 -171.7(3) . . . . ?
C20 C21 C30 C31 5.6(5) . . . . ?
C22 C21 C30 C29 8.7(5) . . . . ?
C20 C21 C30 C29 -174.0(3) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C21 C30 C31 C32 179.3(4) . . . . ?
C30 C31 C32 N4 -0.8(7) . . . . ?
O3 C33 C34 C39 172.7(4) . . . . ?
O2 C33 C34 C39 -3.0(6) . . . . ?
O3 C33 C34 C35 -5.8(6) . . . . ?
O2 C33 C34 C35 178.5(4) . . . . ?
C39 C34 C35 C36 0.2(6) . . . . ?
C33 C34 C35 C36 178.8(4) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C35 C36 C37 S1 -178.8(3) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
S1 C37 C38 C39 177.8(3) . . . . ?
C35 C34 C39 C38 -1.2(6) . . . . ?
C33 C34 C39 C38 -179.7(4) . . . . ?
C37 C38 C39 C34 1.8(7) . . . . ?
C45 C40 C41 C42 -2.4(7) . . . . ?
S1 C40 C41 C42 -176.5(3) . . . . ?
C40 C41 C42 C43 3.2(7) . . . . ?
C41 C42 C43 C44 -2.4(6) . . . . ?
C41 C42 C43 C46 178.4(4) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C46 C43 C44 C45 180.0(4) . . . . ?
C41 C40 C45 C44 0.8(6) . . . . ?
S1 C40 C45 C44 174.6(3) . . . . ?
C43 C44 C45 C40 0.1(6) . . . . ?
C42 C43 C46 O6 169.7(4) . . . . ?
C44 C43 C46 O6 -9.5(6) . . . . ?
C42 C43 C46 O7 -9.8(5) . . . . ?
C44 C43 C46 O7 171.0(4) . . . . ?
O19 C47 C48 C53 -7.5(6) . . . . ?
O18 C47 C48 C53 172.4(3) . . . . ?
O19 C47 C48 C49 172.5(3) . . . . ?
O18 C47 C48 C49 -7.6(5) . . . . ?
C53 C48 C49 C50 -1.4(6) . . . . ?
C47 C48 C49 C50 178.6(4) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C49 C50 C51 C52 2.0(6) . . . . ?
C49 C50 C51 S2 -178.3(3) . . . . ?
C50 C51 C52 C53 -1.7(6) . . . . ?
S2 C51 C52 C53 178.6(3) . . . . ?
C51 C52 C53 C48 -0.3(6) . . . . ?
C49 C48 C53 C52 1.8(6) . . . . ?
C47 C48 C53 C52 -178.2(4) . . . . ?
C59 C54 C55 C56 -0.1(7) . . . . ?
S2 C54 C55 C56 175.1(3) . . . . ?
C54 C55 C56 C57 0.0(7) . . . . ?
C55 C56 C57 C58 0.3(6) . . . . ?
C55 C56 C57 C60 177.3(4) . . . . ?
C56 C57 C58 C59 -0.5(6) . . . . ?
C60 C57 C58 C59 -177.6(4) . . . . ?
C55 C54 C59 C58 -0.1(7) . . . . ?
S2 C54 C59 C58 -175.3(3) . . . . ?
C57 C58 C59 C54 0.4(7) . . . . ?
C56 C57 C60 O14 1.8(6) . . . . ?
C58 C57 C60 O14 178.9(4) . . . . ?
C56 C57 C60 O15 -174.7(4) . . . . ?
C58 C57 C60 O15 2.3(6) . . . . ?
O9 C61 C62 C63 -168.9(4) . . . . ?
O8 C61 C62 C63 17.2(6) . . . . ?
O9 C61 C62 C67 12.6(6) . . . . ?
O8 C61 C62 C67 -161.4(4) . . . . ?
C67 C62 C63 C64 -1.8(7) . . . . ?
C61 C62 C63 C64 179.7(4) . . . . ?
C62 C63 C64 C65 1.0(6) . . . . ?
C63 C64 C65 C66 -1.5(6) . . . . ?
C63 C64 C65 S3 175.1(3) . . . . ?
C64 C65 C66 C67 2.8(7) . . . . ?
S3 C65 C66 C67 -173.7(4) . . . . ?
C65 C66 C67 C62 -3.5(7) . . . . ?
C63 C62 C67 C66 3.0(7) . . . . ?
C61 C62 C67 C66 -178.5(4) . . . . ?
C73 C68 C69 C70 0.8(6) . . . . ?
S3 C68 C69 C70 -172.9(3) . . . . ?
C68 C69 C70 C71 0.3(7) . . . . ?
C69 C70 C71 C72 -1.9(7) . . . . ?
C69 C70 C71 C74 178.8(4) . . . . ?
C70 C71 C72 C73 2.5(6) . . . . ?
C74 C71 C72 C73 -178.2(4) . . . . ?
C69 C68 C73 C72 -0.2(7) . . . . ?
S3 C68 C73 C72 173.4(3) . . . . ?
C71 C72 C73 C68 -1.4(7) . . . . ?
C72 C71 C74 O12 163.8(4) . . . . ?
C70 C71 C74 O12 -16.9(6) . . . . ?
C72 C71 C74 O13 -11.3(6) . . . . ?
C70 C71 C74 O13 168.0(4) . . . . ?
C4 C5 N1 C1 0.8(7) . . . . ?
C4 C5 N1 Co1 171.3(4) . . . . ?
C2 C1 N1 C5 -2.0(6) . . . . ?
C2 C1 N1 Co1 -172.3(3) . . . . ?
O2 Co1 N1 C5 156.3(3) . . . . ?
O13 Co1 N1 C5 -111.4(3) 2_865 . . . ?
O8 Co1 N1 C5 -26.1(3) . . . . ?
N3 Co1 N1 C5 65.3(3) 2_655 . . . ?
O9 Co1 N1 C5 -26.6(5) . . . . ?
O2 Co1 N1 C1 -33.3(3) . . . . ?
O13 Co1 N1 C1 59.0(3) 2_865 . . . ?
O8 Co1 N1 C1 144.4(3) . . . . ?
N3 Co1 N1 C1 -124.2(3) 2_655 . . . ?
O9 Co1 N1 C1 143.8(3) . . . . ?
C13 C12 N2 C16 0.5(6) . . . . ?
C13 C12 N2 Co2 177.2(3) . . . 2_765 ?
C15 C16 N2 C12 -0.3(6) . . . . ?
C15 C16 N2 Co2 -177.1(3) . . . 2_765 ?
C26 C27 N3 C23 -1.8(6) . . . . ?
C26 C27 N3 Co1 178.2(3) . . . 2_655 ?
C24 C23 N3 C27 0.2(6) . . . . ?
C24 C23 N3 Co1 -179.8(3) . . . 2_655 ?
C29 C28 N4 C32 -1.3(7) . . . . ?
C29 C28 N4 Co2 172.3(4) . . . 1_444 ?
C31 C32 N4 C28 2.1(6) . . . . ?
C31 C32 N4 Co2 -171.2(3) . . . 1_444 ?
C9 C8 O1 C17 -66.2(5) . . . . ?
C7 C8 O1 C17 127.8(4) . . . . ?
C18 C17 O1 C8 -43.2(4) . . . . ?
C22 C17 O1 C8 146.1(3) . . . . ?
O3 C33 O2 Co1 1.3(6) . . . . ?
C34 C33 O2 Co1 176.6(2) . . . . ?
O13 Co1 O2 C33 110.8(3) 2_865 . . . ?
O8 Co1 O2 C33 23.9(6) . . . . ?
N1 Co1 O2 C33 -164.8(3) . . . . ?
N3 Co1 O2 C33 -75.8(3) 2_655 . . . ?
O9 Co1 O2 C33 16.5(3) . . . . ?
O2 C33 O3 Co3 -40.5(8) . . . . ?
C34 C33 O3 Co3 144.1(4) . . . . ?
O19 Co3 O3 C33 127.9(5) 2_756 . . . ?
O1W Co3 O3 C33 -48.3(5) . . . . ?
O14 Co3 O3 C33 -139.4(5) . . . . ?
O9 Co3 O3 C33 35.3(5) . . . . ?
O6 Co3 O3 C33 -90.2(8) 1_665 . . . ?
O7 C46 O6 Co3 -83.3(9) . . . 1_445 ?
C43 C46 O6 Co3 97.2(8) . . . 1_445 ?
O6 C46 O7 Co2 -0.7(4) . . . 1_445 ?
C43 C46 O7 Co2 178.9(3) . . . 1_445 ?
O9 C61 O8 Co1 -6.5(4) . . . . ?
C62 C61 O8 Co1 167.6(3) . . . . ?
O2 Co1 O8 C61 -4.9(5) . . . . ?
O13 Co1 O8 C61 -92.7(2) 2_865 . . . ?
N1 Co1 O8 C61 -176.3(2) . . . . ?
N3 Co1 O8 C61 94.8(2) 2_655 . . . ?
O9 Co1 O8 C61 3.5(2) . . . . ?
O8 C61 O9 Co3 -155.4(4) . . . . ?
C62 C61 O9 Co3 30.8(9) . . . . ?
O8 C61 O9 Co1 5.8(4) . . . . ?
C62 C61 O9 Co1 -167.9(4) . . . . ?
O19 Co3 O9 C61 75.1(7) 2_756 . . . ?
O1W Co3 O9 C61 -110.7(7) . . . . ?
O14 Co3 O9 C61 -123.9(11) . . . . ?
O3 Co3 O9 C61 160.2(7) . . . . ?
O6 Co3 O9 C61 -27.5(7) 1_665 . . . ?
O19 Co3 O9 Co1 -84.19(11) 2_756 . . . ?
O1W Co3 O9 Co1 89.97(12) . . . . ?
O14 Co3 O9 Co1 76.8(10) . . . . ?
O3 Co3 O9 Co1 0.94(12) . . . . ?
O6 Co3 O9 Co1 173.25(11) 1_665 . . . ?
O2 Co1 O9 C61 174.1(2) . . . . ?
O13 Co1 O9 C61 79.7(2) 2_865 . . . ?
O8 Co1 O9 C61 -3.6(2) . . . . ?
N1 Co1 O9 C61 -3.0(4) . . . . ?
N3 Co1 O9 C61 -94.2(2) 2_655 . . . ?
O2 Co1 O9 Co3 -13.61(14) . . . . ?
O13 Co1 O9 Co3 -107.99(13) 2_865 . . . ?
O8 Co1 O9 Co3 168.72(16) . . . . ?
N1 Co1 O9 Co3 169.3(2) . . . . ?
N3 Co1 O9 Co3 78.10(13) 2_655 . . . ?
O12 C74 O13 Co1 22.0(6) . . . 2_865 ?
C71 C74 O13 Co1 -163.5(2) . . . 2_865 ?
O15 C60 O14 Co3 0.7(7) . . . . ?
C57 C60 O14 Co3 -175.5(2) . . . . ?
O19 Co3 O14 C60 -56.5(4) 2_756 . . . ?
O1W Co3 O14 C60 129.4(4) . . . . ?
O3 Co3 O14 C60 -141.6(4) . . . . ?
O9 Co3 O14 C60 142.5(9) . . . . ?
O6 Co3 O14 C60 45.6(4) 1_665 . . . ?
O14 C60 O15 Co2 -6.4(7) . . . . ?
C57 C60 O15 Co2 169.8(3) . . . . ?
O18 Co2 O15 C60 85.6(4) 2_756 . . . ?
O7 Co2 O15 C60 -88.1(4) 1_665 . . . ?
N4 Co2 O15 C60 178.4(4) 1_666 . . . ?
N2 Co2 O15 C60 2.4(8) 2_765 . . . ?
O19 C47 O18 Co2 19.3(5) . . . 2_756 ?
C48 C47 O18 Co2 -160.6(2) . . . 2_756 ?
O18 C47 O19 Co3 -46.8(6) . . . 2_756 ?
C48 C47 O19 Co3 133.1(3) . . . 2_756 ?
C36 C37 S1 O4 -147.1(3) . . . . ?
C38 C37 S1 O4 33.5(4) . . . . ?
C36 C37 S1 O5 -15.7(4) . . . . ?
C38 C37 S1 O5 164.9(3) . . . . ?
C36 C37 S1 C40 98.2(4) . . . . ?
C38 C37 S1 C40 -81.2(4) . . . . ?
C45 C40 S1 O4 2.2(4) . . . . ?
C41 C40 S1 O4 176.3(3) . . . . ?
C45 C40 S1 O5 -126.4(4) . . . . ?
C41 C40 S1 O5 47.7(4) . . . . ?
C45 C40 S1 C37 119.1(4) . . . . ?
C41 C40 S1 C37 -66.8(4) . . . . ?
C52 C51 S2 O16 157.6(3) . . . . ?
C50 C51 S2 O16 -22.1(4) . . . . ?
C52 C51 S2 O17 24.3(4) . . . . ?
C50 C51 S2 O17 -155.4(3) . . . . ?
C52 C51 S2 C54 -88.2(4) . . . . ?
C50 C51 S2 C54 92.1(4) . . . . ?
C55 C54 S2 O16 23.5(4) . . . . ?
C59 C54 S2 O16 -161.2(3) . . . . ?
C55 C54 S2 O17 158.1(4) . . . . ?
C59 C54 S2 O17 -26.7(4) . . . . ?
C55 C54 S2 C51 -90.7(4) . . . . ?
C59 C54 S2 C51 84.6(4) . . . . ?
C66 C65 S3 O11 -20.4(4) . . . . ?
C64 C65 S3 O11 163.1(3) . . . . ?
C66 C65 S3 O10 -151.6(4) . . . . ?
C64 C65 S3 O10 31.9(4) . . . . ?
C66 C65 S3 C68 95.1(4) . . . . ?
C64 C65 S3 C68 -81.4(4) . . . . ?
C69 C68 S3 O11 -149.3(3) . . . . ?
C73 C68 S3 O11 37.0(4) . . . . ?
C69 C68 S3 O10 -17.6(4) . . . . ?
C73 C68 S3 O10 168.7(3) . . . . ?
C69 C68 S3 C65 96.2(4) . . . . ?
C73 C68 S3 C65 -77.5(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.004 0.500 196 63 ' '
2 0.069 0.508 1.000 278 86 ' '
_platon_squeeze_details          
;
;



_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 1002457'
