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

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#
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#                                CCDC 
# 
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# 
#  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
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data_Compound-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 N2 O30 Zn3'
_chemical_formula_sum            'C52 H68 N2 O30 Zn3'
_chemical_formula_weight         1397.19

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.1230(6)
_cell_length_b                   16.8510(8)
_cell_length_c                   17.7160(8)
_cell_angle_alpha                106.672(4)
_cell_angle_beta                 109.300(4)
_cell_angle_gamma                99.890(4)
_cell_volume                     3126.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5727
_cell_measurement_theta_min      3.2405
_cell_measurement_theta_max      29.1861

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7822
_exptl_absorpt_correction_T_max  0.7910
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18838
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11017
_reflns_number_gt                7588
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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.

The distances of n2---c51 and n2---c52 were restrained to 1.50+-0.01 Å. 
The distance of c51...c52 was restrained to 2.25+-0.01 Å. For c45 c46, 
o24 and c46-n2 atoms, the anisotropic displacement ellipsoids were rather 
elongated which led us to use the SIMU and ISOR restraints.
;

_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)+(0.1573P)²+3.7285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11017
_refine_ls_number_parameters     784
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2573
_refine_ls_wR_factor_gt          0.2248
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42577(6) 0.30279(4) 0.20654(5) 0.0385(2) Uani 1 1 d . . .
Zn2 Zn -0.67189(7) -0.25833(5) -0.05890(5) 0.0441(3) Uani 1 1 d . . .
Zn3 Zn -0.29059(7) 0.33708(5) 0.36415(5) 0.0480(3) Uani 1 1 d . . .
C1 C 0.0016(6) -0.0896(4) 0.2178(4) 0.0375(14) Uani 1 1 d . . .
H1 H 0.0783 -0.0806 0.2594 0.045 Uiso 1 1 calc R . .
C2 C -0.0253(6) -0.0191(4) 0.1982(4) 0.0416(15) Uani 1 1 d . . .
C3 C -0.1388(7) -0.0346(4) 0.1362(4) 0.0447(16) Uani 1 1 d . . .
C4 C -0.2234(7) -0.1171(4) 0.0956(4) 0.0469(16) Uani 1 1 d . . .
H4 H -0.3001 -0.1267 0.0537 0.056 Uiso 1 1 calc R . .
C5 C -0.1921(6) -0.1833(4) 0.1183(4) 0.0371(14) Uani 1 1 d . . .
C6 C -0.0787(5) -0.1719(3) 0.1789(4) 0.0336(13) Uani 1 1 d . . .
C7 C -0.2826(11) 0.0363(8) 0.0888(10) 0.117(4) Uani 1 1 d U . .
H7A H -0.3133 0.0302 0.1316 0.140 Uiso 1 1 calc R . .
H7B H -0.3347 -0.0101 0.0341 0.140 Uiso 1 1 calc R . .
C8 C -0.2815(16) 0.1268(10) 0.0808(9) 0.106(4) Uani 1 1 d U . .
C9 C -0.3946(6) -0.2770(5) 0.0391(4) 0.0496(17) Uani 1 1 d . . .
H9A H -0.4153 -0.2283 0.0701 0.060 Uiso 1 1 calc R . .
H9B H -0.4417 -0.3291 0.0402 0.060 Uiso 1 1 calc R . .
C10 C -0.4321(7) -0.2838(4) -0.0527(4) 0.0440(16) Uani 1 1 d . . .
C11 C -0.0476(5) -0.2491(4) 0.1989(4) 0.0372(14) Uani 1 1 d . . .
H11 H -0.0682 -0.2951 0.1436 0.045 Uiso 1 1 calc R . .
C12 C 0.0871(6) -0.2313(5) 0.2514(5) 0.0531(18) Uani 1 1 d . . .
H12A H 0.1012 -0.2824 0.2614 0.080 Uiso 1 1 calc R . .
H12B H 0.1121 -0.1847 0.3055 0.080 Uiso 1 1 calc R . .
H12C H 0.1335 -0.2154 0.2206 0.080 Uiso 1 1 calc R . .
C13 C -0.1810(5) -0.2367(3) 0.2842(4) 0.0313(13) Uani 1 1 d . . .
H13 H -0.1721 -0.1798 0.2869 0.038 Uiso 1 1 calc R . .
C14 C -0.1248(5) -0.2851(3) 0.2415(4) 0.0329(13) Uani 1 1 d . . .
C15 C -0.1409(5) -0.3694(4) 0.2365(4) 0.0357(14) Uani 1 1 d . . .
C16 C -0.2100(6) -0.4045(4) 0.2739(4) 0.0400(15) Uani 1 1 d . . .
H16 H -0.2212 -0.4621 0.2691 0.048 Uiso 1 1 calc R . .
C17 C -0.2618(5) -0.3531(3) 0.3181(4) 0.0355(13) Uani 1 1 d . . .
C18 C -0.2501(5) -0.2682(3) 0.3232(4) 0.0299(12) Uani 1 1 d . . .
C19 C -0.0795(7) -0.4973(4) 0.1954(5) 0.0502(18) Uani 1 1 d . . .
H19A H -0.0643 -0.4935 0.2538 0.060 Uiso 1 1 calc R . .
H19B H -0.0102 -0.5095 0.1837 0.060 Uiso 1 1 calc R . .
C20 C -0.1929(6) -0.5721(4) 0.1342(4) 0.0426(15) Uani 1 1 d . . .
C21 C -0.3285(6) -0.4617(4) 0.3701(4) 0.0410(15) Uani 1 1 d . . .
H21A H -0.3414 -0.4583 0.4220 0.049 Uiso 1 1 calc R . .
H21B H -0.2484 -0.4694 0.3788 0.049 Uiso 1 1 calc R . .
C22 C -0.4229(6) -0.5391(4) 0.2969(4) 0.0377(14) Uani 1 1 d . . .
C23 C -0.3116(6) -0.2135(4) 0.3706(4) 0.0348(13) Uani 1 1 d . . .
H23 H -0.3937 -0.2512 0.3537 0.042 Uiso 1 1 calc R . .
C24 C -0.2457(7) -0.1887(4) 0.4684(4) 0.0495(17) Uani 1 1 d . . .
H24A H -0.2859 -0.1548 0.4974 0.074 Uiso 1 1 calc R . .
H24B H -0.1622 -0.1555 0.4875 0.074 Uiso 1 1 calc R . .
H24C H -0.2478 -0.2404 0.4813 0.074 Uiso 1 1 calc R . .
C25 C -0.2498(5) -0.0534(3) 0.3935(4) 0.0323(13) Uani 1 1 d . . .
H25 H -0.1830 -0.0453 0.4429 0.039 Uiso 1 1 calc R . .
C26 C -0.3296(5) -0.1370(3) 0.3452(4) 0.0307(12) Uani 1 1 d . . .
C27 C -0.4274(5) -0.1465(3) 0.2728(4) 0.0324(13) Uani 1 1 d . . .
C28 C -0.4426(5) -0.0781(4) 0.2472(4) 0.0380(14) Uani 1 1 d . . .
H28 H -0.5073 -0.0867 0.1964 0.046 Uiso 1 1 calc R . .
C29 C -0.3615(6) 0.0030(4) 0.2970(4) 0.0399(15) Uani 1 1 d . . .
C30 C -0.2643(5) 0.0174(3) 0.3725(4) 0.0330(13) Uani 1 1 d . . .
C31 C -0.6341(6) -0.2338(5) 0.1923(5) 0.0509(18) Uani 1 1 d . . .
H31A H -0.6455 -0.1808 0.2242 0.061 Uiso 1 1 calc R . .
H31B H -0.6797 -0.2812 0.2008 0.061 Uiso 1 1 calc R . .
C32 C -0.6869(7) -0.2478(5) 0.0977(5) 0.057(2) Uani 1 1 d . . .
C33 C -0.4787(6) 0.0766(4) 0.2194(5) 0.0460(17) Uani 1 1 d . . .
H33A H -0.5458 0.0528 0.2323 0.055 Uiso 1 1 calc R . .
H33B H -0.4944 0.0433 0.1603 0.055 Uiso 1 1 calc R . .
C34 C -0.4652(6) 0.1713(4) 0.2324(4) 0.0458(16) Uani 1 1 d . . .
C35 C -0.1837(6) 0.1090(4) 0.4275(4) 0.0375(14) Uani 1 1 d . . .
H35 H -0.2387 0.1442 0.4347 0.045 Uiso 1 1 calc R . .
C36 C -0.1015(8) 0.1186(4) 0.5173(4) 0.059(2) Uani 1 1 d . . .
H36A H -0.1497 0.0936 0.5428 0.089 Uiso 1 1 calc R . .
H36B H -0.0617 0.1789 0.5519 0.089 Uiso 1 1 calc R . .
H36C H -0.0409 0.0893 0.5140 0.089 Uiso 1 1 calc R . .
C37 C -0.0622(5) 0.0971(4) 0.3367(4) 0.0373(14) Uani 1 1 d . . .
H37 H -0.0801 0.0383 0.3275 0.045 Uiso 1 1 calc R . .
C38 C -0.1096(5) 0.1479(3) 0.3865(4) 0.0335(13) Uani 1 1 d . . .
C39 C -0.0831(5) 0.2342(4) 0.3975(4) 0.0367(14) Uani 1 1 d . . .
C40 C -0.0086(6) 0.2696(4) 0.3645(5) 0.0478(17) Uani 1 1 d . . .
H40 H 0.0105 0.3287 0.3751 0.057 Uiso 1 1 calc R . .
C41 C 0.0379(6) 0.2176(4) 0.3158(5) 0.0471(17) Uani 1 1 d . . .
C42 C 0.0106(6) 0.1290(4) 0.2997(4) 0.0396(15) Uani 1 1 d . . .
C43 C -0.0517(7) 0.3591(4) 0.5181(5) 0.0527(18) Uani 1 1 d . . .
H43A H 0.0267 0.3741 0.5143 0.063 Uiso 1 1 calc R . .
H43B H -0.0397 0.3417 0.5672 0.063 Uiso 1 1 calc R . .
C44 C -0.0982(6) 0.4371(4) 0.5311(4) 0.0407(15) Uani 1 1 d . . .
C45 C 0.1728(14) 0.3355(6) 0.3174(12) 0.164(7) Uani 1 1 d U . .
H45A H 0.2064 0.3549 0.3797 0.197 Uiso 1 1 calc R . .
H45B H 0.1178 0.3685 0.2997 0.197 Uiso 1 1 calc R . .
C46 C 0.2703(17) 0.3481(9) 0.2879(15) 0.205(9) Uani 1 1 d U . .
C47 C 0.0585(6) 0.0711(4) 0.2439(5) 0.0456(16) Uani 1 1 d . . .
H47 H 0.0615 0.0945 0.1997 0.055 Uiso 1 1 calc R . .
C48 C 0.1908(7) 0.0777(4) 0.2982(6) 0.068(2) Uani 1 1 d . . .
H48A H 0.2393 0.1374 0.3251 0.103 Uiso 1 1 calc R . .
H48B H 0.2241 0.0456 0.2616 0.103 Uiso 1 1 calc R . .
H48C H 0.1915 0.0541 0.3416 0.103 Uiso 1 1 calc R . .
C49 C 0.006(4) 0.1399(18) 0.0337(19) 0.35(3) Uani 1 1 d . . .
H49A H 0.0017 0.0925 0.0535 0.532 Uiso 1 1 calc R . .
H49B H 0.0671 0.1423 0.0103 0.532 Uiso 1 1 calc R . .
H49C H -0.0718 0.1317 -0.0099 0.532 Uiso 1 1 calc R . .
C50 C 0.0489(15) 0.2768(19) 0.0698(17) 0.274(18) Uani 1 1 d . . .
H50A H 0.0726 0.3289 0.1190 0.411 Uiso 1 1 calc R . .
H50B H -0.0265 0.2728 0.0261 0.411 Uiso 1 1 calc R . .
H50C H 0.1115 0.2779 0.0479 0.411 Uiso 1 1 calc R . .
C51 C -0.5401(14) -0.4185(9) 0.1374(13) 0.176(9) Uani 1 1 d D . .
H51A H -0.4567 -0.3888 0.1515 0.264 Uiso 1 1 calc R . .
H51B H -0.5431 -0.4429 0.1797 0.264 Uiso 1 1 calc R . .
H51C H -0.5873 -0.3782 0.1368 0.264 Uiso 1 1 calc R . .
C52 C -0.7037(18) -0.5391(8) 0.0548(12) 0.297(17) Uani 1 1 d DU . .
H52A H -0.7451 -0.5910 0.0042 0.445 Uiso 1 1 calc R . .
H52B H -0.7576 -0.5038 0.0581 0.445 Uiso 1 1 calc R . .
H52C H -0.6799 -0.5542 0.1050 0.445 Uiso 1 1 calc R . .
N1 N 0.0333(18) 0.2070(15) 0.0933(12) 0.211(9) Uani 1 1 d . . .
N2 N -0.592(3) -0.489(2) 0.0504(15) 0.80(6) Uani 1 1 d DU . .
O1 O -0.1643(5) 0.0332(3) 0.1130(3) 0.0611(14) Uani 1 1 d U . .
O2 O -0.2078(11) 0.1712(5) 0.0805(6) 0.136(4) Uani 1 1 d . . .
O3 O -0.3859(12) 0.1345(8) 0.0619(10) 0.193(6) Uani 1 1 d . . .
O4 O -0.2708(4) -0.2664(3) 0.0824(3) 0.0463(11) Uani 1 1 d . . .
O5 O -0.5379(5) -0.2858(3) -0.0939(3) 0.0540(12) Uani 1 1 d . . .
O6 O -0.3557(4) -0.2908(3) -0.0856(3) 0.0487(11) Uani 1 1 d . . .
O7 O -0.0863(5) -0.4166(3) 0.1902(3) 0.0507(12) Uani 1 1 d . . .
O8 O -0.2746(6) -0.5630(3) 0.0786(4) 0.0727(17) Uani 1 1 d . . .
O9 O -0.1912(4) -0.6419(3) 0.1459(3) 0.0478(11) Uani 1 1 d . . .
O10 O -0.3299(4) -0.3829(3) 0.3578(3) 0.0445(11) Uani 1 1 d . . .
O11 O -0.4951(5) -0.5319(3) 0.2349(4) 0.0669(15) Uani 1 1 d . . .
O12 O -0.4252(4) -0.6111(3) 0.3034(3) 0.0515(12) Uani 1 1 d . . .
O13 O -0.5090(4) -0.2280(2) 0.2266(3) 0.0452(11) Uani 1 1 d . . .
O14 O -0.7966(7) -0.2766(10) 0.0608(6) 0.178(6) Uani 1 1 d . . .
O15 O -0.6184(5) -0.2371(3) 0.0625(3) 0.0583(13) Uani 1 1 d . . .
O16 O -0.3689(4) 0.0743(3) 0.2754(4) 0.0621(15) Uani 1 1 d . . .
O17 O -0.5630(4) 0.1865(3) 0.1999(3) 0.0533(13) Uani 1 1 d . . .
O18 O -0.3618(4) 0.2238(3) 0.2691(3) 0.0580(14) Uani 1 1 d . . .
O19 O -0.1364(4) 0.2879(2) 0.4410(3) 0.0398(10) Uani 1 1 d . . .
O20 O -0.0367(5) 0.4995(3) 0.5982(3) 0.0622(14) Uani 1 1 d . . .
O21 O -0.1926(5) 0.4356(3) 0.4745(3) 0.0580(14) Uani 1 1 d . . .
O22 O 0.1114(5) 0.2489(3) 0.2815(4) 0.0636(15) Uani 1 1 d . . .
O23 O 0.368(2) 0.4055(19) 0.3483(17) 0.49(2) Uani 1 1 d U . .
O24 O 0.2856(5) 0.3022(3) 0.2363(4) 0.0567(13) Uani 1 1 d U . .
O1W O -0.1836(5) 0.3888(3) 0.3104(3) 0.0565(13) Uani 1 1 d . . .
O2W O -0.4010(7) 0.2912(5) 0.4210(5) 0.102(2) Uani 1 1 d . . .
O3W O -0.819(5) 0.070(3) 0.082(4) 0.76(5) Uani 1 1 d . . .
O4W O -0.927(2) -0.4269(14) 0.0686(17) 0.327(12) Uani 1 1 d . . .
O5W O -0.526(3) -0.108(5) 0.542(3) 0.69(5) Uani 1 1 d . . .
06W O -0.473(4) -0.002(4) 0.538(3) 0.53(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O24 1.938(5) . ?
Zn1 O17 1.961(4) 1_655 ?
Zn1 O6 1.960(5) 2 ?
Zn1 O12 1.984(4) 1_665 ?
Zn2 O15 1.931(5) . ?
Zn2 O9 1.954(4) 2_445 ?
Zn2 O5 1.999(5) . ?
Zn2 O3 2.106(11) 2_455 ?
Zn2 O2 2.262(10) 2_455 ?
Zn2 C8 2.483(11) 2_455 ?
Zn3 O18 1.963(5) . ?
Zn3 O21 1.979(5) . ?
Zn3 O1W 2.062(5) . ?
Zn3 O2W 2.095(7) . ?
Zn3 O12 2.110(4) 1_565 ?
Zn3 O19 2.352(4) . ?
C1 C6 1.375(8) . ?
C1 C2 1.390(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(10) . ?
C2 C47 1.490(8) . ?
C3 O1 1.369(7) . ?
C3 C4 1.397(9) . ?
C4 C5 1.360(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(9) . ?
C5 O4 1.380(7) . ?
C6 C11 1.518(8) . ?
C7 O1 1.370(11) . ?
C7 C8 1.569(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.065(16) . ?
C8 O3 1.238(16) . ?
C8 Zn2 2.483(11) 2_455 ?
C9 O4 1.392(8) . ?
C9 C10 1.501(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.237(8) . ?
C10 O6 1.252(8) . ?
C11 C12 1.513(9) . ?
C11 C14 1.534(9) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.371(8) . ?
C13 C18 1.379(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(8) . ?
C15 O7 1.382(7) . ?
C15 C16 1.384(9) . ?
C16 C17 1.372(9) . ?
C16 H16 0.9300 . ?
C17 O10 1.368(7) . ?
C17 C18 1.387(7) . ?
C18 C23 1.522(8) . ?
C19 O7 1.403(7) . ?
C19 C20 1.513(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O8 1.213(8) . ?
C20 O9 1.253(7) . ?
C21 O10 1.409(7) . ?
C21 C22 1.493(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O11 1.209(8) . ?
C22 O12 1.248(7) . ?
C23 C26 1.510(8) . ?
C23 C24 1.540(9) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.370(8) . ?
C25 C26 1.395(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(8) . ?
C27 O13 1.373(7) . ?
C27 C28 1.373(8) . ?
C28 C29 1.374(8) . ?
C28 H28 0.9300 . ?
C29 O16 1.370(7) . ?
C29 C30 1.381(9) . ?
C30 C35 1.509(8) . ?
C31 O13 1.409(8) . ?
C31 C32 1.511(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O14 1.206(10) . ?
C32 O15 1.212(9) . ?
C33 O16 1.387(8) . ?
C33 C34 1.517(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O18 1.235(8) . ?
C34 O17 1.241(8) . ?
C35 C38 1.507(9) . ?
C35 C36 1.516(10) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.383(8) . ?
C37 C42 1.385(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(8) . ?
C39 C40 1.371(9) . ?
C39 O19 1.400(7) . ?
C40 C41 1.373(9) . ?
C40 H40 0.9300 . ?
C41 O22 1.352(8) . ?
C41 C42 1.393(8) . ?
C42 C47 1.512(8) . ?
C43 O19 1.438(7) . ?
C43 C44 1.505(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O20 1.226(7) . ?
C44 O21 1.238(8) . ?
C45 O22 1.367(10) . ?
C45 C46 1.449(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O24 1.106(15) . ?
C46 O23 1.29(2) . ?
C47 C48 1.538(11) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N1 1.21(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N1 1.36(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 N2 1.498(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N2 1.506(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O2 Zn2 2.262(10) 2_455 ?
O3 Zn2 2.106(11) 2_455 ?
O6 Zn1 1.960(5) 2 ?
O9 Zn2 1.954(4) 2_445 ?
O12 Zn1 1.984(4) 1_445 ?
O12 Zn3 2.110(4) 1_545 ?
O17 Zn1 1.961(4) 1_455 ?
O5W 06W 1.82(8) . ?
06W 06W 1.32(6) 2_456 ?

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
O24 Zn1 O17 99.7(2) . 1_655 ?
O24 Zn1 O6 101.8(2) . 2 ?
O17 Zn1 O6 103.5(2) 1_655 2 ?
O24 Zn1 O12 110.0(2) . 1_665 ?
O17 Zn1 O12 108.27(18) 1_655 1_665 ?
O6 Zn1 O12 129.6(2) 2 1_665 ?
O15 Zn2 O9 121.9(2) . 2_445 ?
O15 Zn2 O5 107.6(2) . . ?
O9 Zn2 O5 99.5(2) 2_445 . ?
O15 Zn2 O3 103.6(4) . 2_455 ?
O9 Zn2 O3 128.6(4) 2_445 2_455 ?
O5 Zn2 O3 87.1(3) . 2_455 ?
O15 Zn2 O2 104.1(3) . 2_455 ?
O9 Zn2 O2 89.3(3) 2_445 2_455 ?
O5 Zn2 O2 135.4(3) . 2_455 ?
O3 Zn2 O2 55.1(4) 2_455 2_455 ?
O15 Zn2 C8 107.8(3) . 2_455 ?
O9 Zn2 C8 107.2(4) 2_445 2_455 ?
O5 Zn2 C8 112.9(3) . 2_455 ?
O3 Zn2 C8 29.9(5) 2_455 2_455 ?
O2 Zn2 C8 25.4(4) 2_455 2_455 ?
O18 Zn3 O21 165.5(2) . . ?
O18 Zn3 O1W 93.9(2) . . ?
O21 Zn3 O1W 88.9(2) . . ?
O18 Zn3 O2W 88.6(3) . . ?
O21 Zn3 O2W 89.2(3) . . ?
O1W Zn3 O2W 176.8(3) . . ?
O18 Zn3 O12 93.25(19) . 1_565 ?
O21 Zn3 O12 101.10(18) . 1_565 ?
O1W Zn3 O12 87.7(2) . 1_565 ?
O2W Zn3 O12 90.2(2) . 1_565 ?
O18 Zn3 O19 90.76(17) . . ?
O21 Zn3 O19 74.85(16) . . ?
O1W Zn3 O19 92.97(18) . . ?
O2W Zn3 O19 89.0(2) . . ?
O12 Zn3 O19 175.87(17) 1_565 . ?
C6 C1 C2 123.6(6) . . ?
C6 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 C47 119.4(6) . . ?
C1 C2 C47 123.7(6) . . ?
O1 C3 C2 117.4(6) . . ?
O1 C3 C4 121.1(6) . . ?
C2 C3 C4 121.4(6) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 O4 122.8(6) . . ?
C6 C5 O4 115.1(5) . . ?
C1 C6 C5 117.1(5) . . ?
C1 C6 C11 123.4(6) . . ?
C5 C6 C11 119.6(5) . . ?
O1 C7 C8 106.8(10) . . ?
O1 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O2 C8 O3 123.1(12) . . ?
O2 C8 C7 126.5(13) . . ?
O3 C8 C7 109.6(14) . . ?
O2 C8 Zn2 65.6(8) . 2_455 ?
O3 C8 Zn2 58.0(7) . 2_455 ?
C7 C8 Zn2 167.6(11) . 2_455 ?
O4 C9 C10 114.8(6) . . ?
O4 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
O4 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
O5 C10 O6 122.6(7) . . ?
O5 C10 C9 119.3(7) . . ?
O6 C10 C9 118.1(6) . . ?
C12 C11 C6 113.4(5) . . ?
C12 C11 C14 110.5(5) . . ?
C6 C11 C14 112.6(5) . . ?
C12 C11 H11 106.6 . . ?
C6 C11 H11 106.6 . . ?
C14 C11 H11 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.1(5) . . ?
C14 C13 H13 118.5 . . ?
C18 C13 H13 118.5 . . ?
C13 C14 C15 117.8(6) . . ?
C13 C14 C11 122.5(5) . . ?
C15 C14 C11 119.7(5) . . ?
C14 C15 O7 115.7(5) . . ?
C14 C15 C16 121.6(5) . . ?
O7 C15 C16 122.8(5) . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O10 C17 C16 122.3(5) . . ?
O10 C17 C18 116.3(5) . . ?
C16 C17 C18 121.5(6) . . ?
C13 C18 C17 117.2(5) . . ?
C13 C18 C23 122.5(5) . . ?
C17 C18 C23 120.3(5) . . ?
O7 C19 C20 114.5(6) . . ?
O7 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
O7 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
O8 C20 O9 125.0(6) . . ?
O8 C20 C19 121.0(6) . . ?
O9 C20 C19 113.9(6) . . ?
O10 C21 C22 113.8(5) . . ?
O10 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
O10 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O11 C22 O12 121.7(6) . . ?
O11 C22 C21 121.4(6) . . ?
O12 C22 C21 116.9(6) . . ?
C26 C23 C18 113.9(5) . . ?
C26 C23 C24 113.3(5) . . ?
C18 C23 C24 110.4(5) . . ?
C26 C23 H23 106.2 . . ?
C18 C23 H23 106.2 . . ?
C24 C23 H23 106.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 123.8(5) . . ?
C30 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 116.5(5) . . ?
C27 C26 C23 121.1(5) . . ?
C25 C26 C23 122.4(5) . . ?
O13 C27 C26 116.9(5) . . ?
O13 C27 C28 121.4(5) . . ?
C26 C27 C28 121.7(5) . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O16 C29 C28 123.2(6) . . ?
O16 C29 C30 115.4(5) . . ?
C28 C29 C30 121.4(5) . . ?
C25 C30 C29 117.0(5) . . ?
C25 C30 C35 124.1(5) . . ?
C29 C30 C35 118.9(5) . . ?
O13 C31 C32 114.5(6) . . ?
O13 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
O13 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
O14 C32 O15 124.2(8) . . ?
O14 C32 C31 116.1(8) . . ?
O15 C32 C31 119.4(6) . . ?
O16 C33 C34 106.2(5) . . ?
O16 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O16 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O18 C34 O17 126.8(6) . . ?
O18 C34 C33 119.1(6) . . ?
O17 C34 C33 114.0(6) . . ?
C38 C35 C30 113.8(5) . . ?
C38 C35 C36 110.3(5) . . ?
C30 C35 C36 113.2(5) . . ?
C38 C35 H35 106.4 . . ?
C30 C35 H35 106.4 . . ?
C36 C35 H35 106.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 123.5(5) . . ?
C38 C37 H37 118.2 . . ?
C42 C37 H37 118.2 . . ?
C39 C38 C37 116.8(6) . . ?
C39 C38 C35 122.9(5) . . ?
C37 C38 C35 120.3(5) . . ?
C40 C39 C38 122.0(6) . . ?
C40 C39 O19 118.1(5) . . ?
C38 C39 O19 119.9(6) . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
O22 C41 C40 122.3(5) . . ?
O22 C41 C42 116.9(6) . . ?
C40 C41 C42 120.8(6) . . ?
C37 C42 C41 117.0(6) . . ?
C37 C42 C47 122.1(5) . . ?
C41 C42 C47 120.9(6) . . ?
O19 C43 C44 111.1(5) . . ?
O19 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
O19 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O20 C44 O21 124.2(6) . . ?
O20 C44 C43 116.2(6) . . ?
O21 C44 C43 119.5(5) . . ?
O22 C45 C46 107.4(8) . . ?
O22 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O22 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
O24 C46 O23 115.0(16) . . ?
O24 C46 C45 129.2(11) . . ?
O23 C46 C45 110.9(17) . . ?
C2 C47 C42 111.9(5) . . ?
C2 C47 C48 114.2(6) . . ?
C42 C47 C48 109.4(6) . . ?
C2 C47 H47 107.0 . . ?
C42 C47 H47 107.0 . . ?
C48 C47 H47 107.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 N1 C50 112(2) . . ?
C51 N2 C52 98.7(9) . . ?
C3 O1 C7 117.8(6) . . ?
C8 O2 Zn2 89.0(10) . 2_455 ?
C8 O3 Zn2 92.2(10) . 2_455 ?
C5 O4 C9 117.3(5) . . ?
C10 O5 Zn2 132.8(5) . . ?
C10 O6 Zn1 111.2(4) . 2 ?
C15 O7 C19 118.7(5) . . ?
C20 O9 Zn2 114.1(4) . 2_445 ?
C17 O10 C21 120.3(5) . . ?
C22 O12 Zn1 107.2(4) . 1_445 ?
C22 O12 Zn3 133.9(4) . 1_545 ?
Zn1 O12 Zn3 115.5(2) 1_445 1_545 ?
C27 O13 C31 117.2(5) . . ?
C32 O15 Zn2 124.2(5) . . ?
C29 O16 C33 120.7(5) . . ?
C34 O17 Zn1 123.2(4) . 1_455 ?
C34 O18 Zn3 133.0(5) . . ?
C39 O19 C43 115.3(5) . . ?
C39 O19 Zn3 120.0(4) . . ?
C43 O19 Zn3 108.9(3) . . ?
C44 O21 Zn3 125.0(4) . . ?
C41 O22 C45 118.3(6) . . ?
C46 O24 Zn1 132.4(8) . . ?
06W 06W O5W 113(7) 2_456 . ?

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 -0.4(9) . . . . ?
C6 C1 C2 C47 176.1(6) . . . . ?
C1 C2 C3 O1 -176.6(6) . . . . ?
C47 C2 C3 O1 6.8(9) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C47 C2 C3 C4 -175.8(6) . . . . ?
O1 C3 C4 C5 177.3(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C3 C4 C5 O4 179.0(6) . . . . ?
C2 C1 C6 C5 -0.8(9) . . . . ?
C2 C1 C6 C11 178.4(6) . . . . ?
C4 C5 C6 C1 1.7(9) . . . . ?
O4 C5 C6 C1 -178.6(5) . . . . ?
C4 C5 C6 C11 -177.6(6) . . . . ?
O4 C5 C6 C11 2.2(8) . . . . ?
O1 C7 C8 O2 12(2) . . . . ?
O1 C7 C8 O3 -177.7(12) . . . . ?
O1 C7 C8 Zn2 179(100) . . . 2_455 ?
O4 C9 C10 O5 -173.8(6) . . . . ?
O4 C9 C10 O6 9.1(8) . . . . ?
C1 C6 C11 C12 -11.8(9) . . . . ?
C5 C6 C11 C12 167.4(6) . . . . ?
C1 C6 C11 C14 114.6(7) . . . . ?
C5 C6 C11 C14 -66.2(7) . . . . ?
C18 C13 C14 C15 1.3(9) . . . . ?
C18 C13 C14 C11 -179.6(5) . . . . ?
C12 C11 C14 C13 106.0(6) . . . . ?
C6 C11 C14 C13 -21.9(8) . . . . ?
C12 C11 C14 C15 -75.0(7) . . . . ?
C6 C11 C14 C15 157.1(5) . . . . ?
C13 C14 C15 O7 177.7(5) . . . . ?
C11 C14 C15 O7 -1.4(8) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C11 C14 C15 C16 -179.9(6) . . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
O7 C15 C16 C17 -179.4(6) . . . . ?
C15 C16 C17 O10 -179.1(6) . . . . ?
C15 C16 C17 C18 2.5(9) . . . . ?
C14 C13 C18 C17 0.0(9) . . . . ?
C14 C13 C18 C23 179.8(5) . . . . ?
O10 C17 C18 C13 179.5(5) . . . . ?
C16 C17 C18 C13 -2.0(9) . . . . ?
O10 C17 C18 C23 -0.2(8) . . . . ?
C16 C17 C18 C23 178.3(6) . . . . ?
O7 C19 C20 O8 9.0(10) . . . . ?
O7 C19 C20 O9 -172.6(6) . . . . ?
O10 C21 C22 O11 -2.3(9) . . . . ?
O10 C21 C22 O12 179.0(5) . . . . ?
C13 C18 C23 C26 20.8(8) . . . . ?
C17 C18 C23 C26 -159.5(5) . . . . ?
C13 C18 C23 C24 -108.0(6) . . . . ?
C17 C18 C23 C24 71.7(7) . . . . ?
C30 C25 C26 C27 -0.1(9) . . . . ?
C30 C25 C26 C23 -179.4(6) . . . . ?
C18 C23 C26 C27 82.3(7) . . . . ?
C24 C23 C26 C27 -150.4(6) . . . . ?
C18 C23 C26 C25 -98.4(7) . . . . ?
C24 C23 C26 C25 28.9(8) . . . . ?
C25 C26 C27 O13 -177.6(5) . . . . ?
C23 C26 C27 O13 1.8(9) . . . . ?
C25 C26 C27 C28 2.9(9) . . . . ?
C23 C26 C27 C28 -177.7(6) . . . . ?
O13 C27 C28 C29 177.4(6) . . . . ?
C26 C27 C28 C29 -3.1(10) . . . . ?
C27 C28 C29 O16 178.8(6) . . . . ?
C27 C28 C29 C30 0.3(10) . . . . ?
C26 C25 C30 C29 -2.6(9) . . . . ?
C26 C25 C30 C35 175.5(6) . . . . ?
O16 C29 C30 C25 -176.2(6) . . . . ?
C28 C29 C30 C25 2.4(10) . . . . ?
O16 C29 C30 C35 5.6(9) . . . . ?
C28 C29 C30 C35 -175.7(6) . . . . ?
O13 C31 C32 O14 160.2(10) . . . . ?
O13 C31 C32 O15 -13.7(10) . . . . ?
O16 C33 C34 O18 17.1(10) . . . . ?
O16 C33 C34 O17 -166.4(6) . . . . ?
C25 C30 C35 C38 114.7(7) . . . . ?
C29 C30 C35 C38 -67.3(7) . . . . ?
C25 C30 C35 C36 -12.2(9) . . . . ?
C29 C30 C35 C36 165.9(6) . . . . ?
C42 C37 C38 C39 1.0(9) . . . . ?
C42 C37 C38 C35 -177.4(6) . . . . ?
C30 C35 C38 C39 145.0(6) . . . . ?
C36 C35 C38 C39 -86.6(7) . . . . ?
C30 C35 C38 C37 -36.7(8) . . . . ?
C36 C35 C38 C37 91.7(7) . . . . ?
C37 C38 C39 C40 -3.0(9) . . . . ?
C35 C38 C39 C40 175.4(6) . . . . ?
C37 C38 C39 O19 174.6(5) . . . . ?
C35 C38 C39 O19 -7.0(9) . . . . ?
C38 C39 C40 C41 2.7(10) . . . . ?
O19 C39 C40 C41 -175.0(6) . . . . ?
C39 C40 C41 O22 179.8(7) . . . . ?
C39 C40 C41 C42 -0.3(11) . . . . ?
C38 C37 C42 C41 1.2(10) . . . . ?
C38 C37 C42 C47 -178.6(6) . . . . ?
O22 C41 C42 C37 178.4(6) . . . . ?
C40 C41 C42 C37 -1.6(11) . . . . ?
O22 C41 C42 C47 -1.8(10) . . . . ?
C40 C41 C42 C47 178.2(7) . . . . ?
O19 C43 C44 O20 175.2(6) . . . . ?
O19 C43 C44 O21 -6.1(10) . . . . ?
O22 C45 C46 O24 12(4) . . . . ?
O22 C45 C46 O23 -142(3) . . . . ?
C3 C2 C47 C42 66.7(8) . . . . ?
C1 C2 C47 C42 -109.6(7) . . . . ?
C3 C2 C47 C48 -168.3(6) . . . . ?
C1 C2 C47 C48 15.4(9) . . . . ?
C37 C42 C47 C2 29.4(9) . . . . ?
C41 C42 C47 C2 -150.4(7) . . . . ?
C37 C42 C47 C48 -98.2(7) . . . . ?
C41 C42 C47 C48 82.0(8) . . . . ?
C2 C3 O1 C7 -147.5(9) . . . . ?
C4 C3 O1 C7 35.0(11) . . . . ?
C8 C7 O1 C3 170.8(7) . . . . ?
O3 C8 O2 Zn2 8.1(17) . . . 2_455 ?
C7 C8 O2 Zn2 176.9(14) . . . 2_455 ?
O2 C8 O3 Zn2 -8.7(18) . . . 2_455 ?
C7 C8 O3 Zn2 -179.2(9) . . . 2_455 ?
C4 C5 O4 C9 -17.0(9) . . . . ?
C6 C5 O4 C9 163.2(6) . . . . ?
C10 C9 O4 C5 83.8(7) . . . . ?
O6 C10 O5 Zn2 -168.6(4) . . . . ?
C9 C10 O5 Zn2 14.4(9) . . . . ?
O15 Zn2 O5 C10 -7.1(7) . . . . ?
O9 Zn2 O5 C10 -135.1(6) 2_445 . . . ?
O3 Zn2 O5 C10 96.2(7) 2_455 . . . ?
O2 Zn2 O5 C10 126.1(6) 2_455 . . . ?
C8 Zn2 O5 C10 111.6(7) 2_455 . . . ?
O5 C10 O6 Zn1 1.0(8) . . . 2 ?
C9 C10 O6 Zn1 178.0(4) . . . 2 ?
C14 C15 O7 C19 168.4(6) . . . . ?
C16 C15 O7 C19 -13.1(9) . . . . ?
C20 C19 O7 C15 84.6(8) . . . . ?
O8 C20 O9 Zn2 5.1(9) . . . 2_445 ?
C19 C20 O9 Zn2 -173.2(4) . . . 2_445 ?
C16 C17 O10 C21 13.4(9) . . . . ?
C18 C17 O10 C21 -168.2(5) . . . . ?
C22 C21 O10 C17 -89.1(7) . . . . ?
O11 C22 O12 Zn1 -7.4(8) . . . 1_445 ?
C21 C22 O12 Zn1 171.3(5) . . . 1_445 ?
O11 C22 O12 Zn3 150.2(6) . . . 1_545 ?
C21 C22 O12 Zn3 -31.1(9) . . . 1_545 ?
C26 C27 O13 C31 140.6(6) . . . . ?
C28 C27 O13 C31 -39.9(9) . . . . ?
C32 C31 O13 C27 100.5(7) . . . . ?
O14 C32 O15 Zn2 3.3(14) . . . . ?
C31 C32 O15 Zn2 176.6(5) . . . . ?
O9 Zn2 O15 C32 -40.0(7) 2_445 . . . ?
O5 Zn2 O15 C32 -153.6(6) . . . . ?
O3 Zn2 O15 C32 115.1(7) 2_455 . . . ?
O2 Zn2 O15 C32 58.2(7) 2_455 . . . ?
C8 Zn2 O15 C32 84.4(8) 2_455 . . . ?
C28 C29 O16 C33 22.4(11) . . . . ?
C30 C29 O16 C33 -158.9(7) . . . . ?
C34 C33 O16 C29 162.0(6) . . . . ?
O18 C34 O17 Zn1 -3.9(11) . . . 1_455 ?
C33 C34 O17 Zn1 179.9(5) . . . 1_455 ?
O17 C34 O18 Zn3 53.1(11) . . . . ?
C33 C34 O18 Zn3 -130.9(6) . . . . ?
O21 Zn3 O18 C34 116.9(10) . . . . ?
O1W Zn3 O18 C34 -142.3(7) . . . . ?
O2W Zn3 O18 C34 35.7(7) . . . . ?
O12 Zn3 O18 C34 -54.4(7) 1_565 . . . ?
O19 Zn3 O18 C34 124.6(6) . . . . ?
C40 C39 O19 C43 -63.3(8) . . . . ?
C38 C39 O19 C43 118.9(6) . . . . ?
C40 C39 O19 Zn3 70.1(6) . . . . ?
C38 C39 O19 Zn3 -107.7(6) . . . . ?
C44 C43 O19 C39 146.6(6) . . . . ?
C44 C43 O19 Zn3 8.3(7) . . . . ?
O18 Zn3 O19 C39 39.2(4) . . . . ?
O21 Zn3 O19 C39 -142.8(4) . . . . ?
O1W Zn3 O19 C39 -54.8(4) . . . . ?
O2W Zn3 O19 C39 127.7(4) . . . . ?
O12 Zn3 O19 C39 -154(2) 1_565 . . . ?
O18 Zn3 O19 C43 175.2(5) . . . . ?
O21 Zn3 O19 C43 -6.8(4) . . . . ?
O1W Zn3 O19 C43 81.2(4) . . . . ?
O2W Zn3 O19 C43 -96.3(5) . . . . ?
O12 Zn3 O19 C43 -18(3) 1_565 . . . ?
O20 C44 O21 Zn3 178.0(5) . . . . ?
C43 C44 O21 Zn3 -0.7(10) . . . . ?
O18 Zn3 O21 C44 12.3(14) . . . . ?
O1W Zn3 O21 C44 -89.1(6) . . . . ?
O2W Zn3 O21 C44 93.4(6) . . . . ?
O12 Zn3 O21 C44 -176.6(6) 1_565 . . . ?
O19 Zn3 O21 C44 4.3(6) . . . . ?
C40 C41 O22 C45 21.5(14) . . . . ?
C42 C41 O22 C45 -158.5(11) . . . . ?
C46 C45 O22 C41 163.0(14) . . . . ?
O23 C46 O24 Zn1 -13(4) . . . . ?
C45 C46 O24 Zn1 -165.9(17) . . . . ?
O17 Zn1 O24 C46 129(2) 1_655 . . . ?
O6 Zn1 O24 C46 -125(2) 2 . . . ?
O12 Zn1 O24 C46 15(2) 1_665 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 1011126'
#######################################################################
#
#                 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_Compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H82 Co4 N2 O39'
_chemical_absolute_configuration unk
_chemical_formula_sum            'C54 H82 Co4 N2 O39'
_chemical_formula_weight         1618.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'

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

_cell_length_a                   16.7190(4)
_cell_length_b                   16.7190(4)
_cell_length_c                   24.5980(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5954.6(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7484
_cell_measurement_theta_min      2.9403
_cell_measurement_theta_max      29.1411

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8253
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26840
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         29.20
_reflns_number_total             9551
_reflns_number_gt                6927
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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.

The distances of h17---c18 and h17---c16 were restrained to 2.00+-0.01 Å.
The distance of c20...h17 was restrained to 3.70+-0.01 Å. 

;

_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)+(0.1102P)²+2.3577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         9551
_refine_ls_number_parameters     448
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1805
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40788(5) 0.68402(5) 0.74945(3) 0.03706(19) Uani 1 1 d . . .
Co2 Co 0.49182(6) 1.25482(5) 0.46862(3) 0.0394(2) Uani 1 1 d . . .
C1 C 1.0456(5) 0.8284(6) 0.5595(3) 0.0624(19) Uani 1 1 d . . .
H1A H 1.0998 0.8317 0.5440 0.094 Uiso 1 1 calc R . .
H1B H 1.0513 0.8323 0.5984 0.094 Uiso 1 1 calc R . .
H1C H 1.0388 0.8786 0.5461 0.094 Uiso 1 1 calc R . .
C2 C 0.9606(4) 0.7366(4) 0.5436(2) 0.0384(12) Uani 1 1 d . . .
H2 H 0.9687 0.6873 0.5594 0.046 Uiso 1 1 calc R . .
C3 C 0.8721(4) 0.7254(4) 0.5662(2) 0.0307(10) Uani 1 1 d . . .
C4 C 0.8642(4) 0.7915(4) 0.59514(19) 0.0321(10) Uani 1 1 d . . .
H4 H 0.9177 0.8477 0.6012 0.039 Uiso 1 1 calc R . .
C5 C 0.7821(4) 0.7801(4) 0.6160(2) 0.0292(10) Uani 1 1 d . . .
C6 C 0.7027(4) 0.6953(3) 0.60845(19) 0.0310(10) Uani 1 1 d . . .
C7 C 0.7055(4) 0.6255(4) 0.5783(2) 0.0365(12) Uani 1 1 d . . .
H7 H 0.6519 0.5692 0.5725 0.044 Uiso 1 1 calc R . .
C8 C 0.7881(4) 0.6416(4) 0.5575(2) 0.0348(11) Uani 1 1 d . . .
C9 C 0.7300(5) 0.5298(4) 0.4871(2) 0.0452(14) Uani 1 1 d . . .
H9A H 0.7620 0.5334 0.4536 0.054 Uiso 1 1 calc R . .
H9B H 0.6958 0.5620 0.4815 0.054 Uiso 1 1 calc R . .
C10 C 0.6628(5) 0.4298(4) 0.4997(2) 0.0418(13) Uani 1 1 d . . .
C11 C 0.5435(4) 0.5958(4) 0.6317(2) 0.0364(12) Uani 1 1 d . . .
H11A H 0.5599 0.5504 0.6435 0.044 Uiso 1 1 calc R . .
H11B H 0.5200 0.5804 0.5948 0.044 Uiso 1 1 calc R . .
C12 C 0.4689(4) 0.5908(3) 0.66817(19) 0.0323(11) Uani 1 1 d . . .
C13 C 0.7778(4) 0.8584(4) 0.6457(2) 0.0340(11) Uani 1 1 d . . .
H13 H 0.7327 0.8301 0.6751 0.041 Uiso 1 1 calc R . .
C14 C 0.8678(5) 0.9285(5) 0.6713(3) 0.0549(17) Uani 1 1 d . . .
H14A H 0.8599 0.9751 0.6892 0.082 Uiso 1 1 calc R . .
H14B H 0.9142 0.9567 0.6436 0.082 Uiso 1 1 calc R . .
H14C H 0.8867 0.8984 0.6973 0.082 Uiso 1 1 calc R . .
C15 C 0.7420(3) 0.9067(3) 0.6078(2) 0.0290(10) Uani 1 1 d . . .
C16 C 0.6981(4) 0.9505(4) 0.6293(2) 0.0342(11) Uani 1 1 d D . .
C17 C 0.6681(4) 0.9986(4) 0.5977(2) 0.0409(13) Uani 1 1 d . . .
H17 H 0.6400 1.0287 0.6136 0.049 Uiso 1 1 calc RD . .
C18 C 0.6804(4) 1.0016(4) 0.5422(2) 0.0371(12) Uani 1 1 d D . .
C19 C 0.7241(4) 0.9567(4) 0.5182(2) 0.0325(11) Uani 1 1 d . . .
C20 C 0.7537(4) 0.9111(3) 0.5519(2) 0.0313(11) Uani 1 1 d D . .
H20 H 0.7830 0.8818 0.5364 0.038 Uiso 1 1 calc R . .
C21 C 0.5981(4) 0.8817(4) 0.7018(2) 0.0434(13) Uani 1 1 d . . .
H21A H 0.5827 0.8237 0.6843 0.052 Uiso 1 1 calc R . .
H21B H 0.5528 0.8986 0.6908 0.052 Uiso 1 1 calc R . .
C22 C 0.5965(5) 0.8708(4) 0.7636(2) 0.0428(14) Uani 1 1 d . . .
C23 C 0.6095(5) 1.0920(5) 0.5312(3) 0.0529(17) Uani 1 1 d . . .
H23A H 0.6496 1.1336 0.5592 0.063 Uiso 1 1 calc R . .
H23B H 0.5519 1.0473 0.5482 0.063 Uiso 1 1 calc R . .
C24 C 0.5911(5) 1.1459(5) 0.4892(2) 0.0497(15) Uani 1 1 d . . .
C25 C 0.3226(5) 0.7580(5) 0.6712(3) 0.0577(17) Uani 1 1 d . . .
H25 H 0.2805 0.7428 0.6995 0.069 Uiso 1 1 calc R . .
C26 C 0.3676(9) 0.8120(10) 0.5803(4) 0.112(4) Uani 1 1 d . . .
H26A H 0.3477 0.8372 0.5517 0.167 Uiso 1 1 calc R . .
H26B H 0.3640 0.7558 0.5681 0.167 Uiso 1 1 calc R . .
H26C H 0.4302 0.8557 0.5900 0.167 Uiso 1 1 calc R . .
C27 C 0.2329(8) 0.8098(8) 0.6222(4) 0.091(3) Uani 1 1 d . . .
H27A H 0.2343 0.8357 0.5872 0.137 Uiso 1 1 calc R . .
H27B H 0.2376 0.8522 0.6501 0.137 Uiso 1 1 calc R . .
H27C H 0.1759 0.7526 0.6264 0.137 Uiso 1 1 calc R . .
N1 N 0.3091(5) 0.7932(5) 0.6268(2) 0.0645(16) Uani 1 1 d . . .
O1 O 0.7962(3) 0.5751(3) 0.52905(17) 0.0434(9) Uani 1 1 d . . .
O2 O 0.6035(3) 0.3872(3) 0.46352(16) 0.0506(11) Uani 1 1 d . . .
O3 O 0.6726(3) 0.3988(3) 0.54392(17) 0.0521(10) Uani 1 1 d . . .
O4 O 0.6238(2) 0.6847(2) 0.63200(16) 0.0377(8) Uani 1 1 d . . .
O5 O 0.4907(3) 0.6524(3) 0.70354(16) 0.0393(9) Uani 1 1 d . . .
O6 O 0.3906(3) 0.5227(3) 0.66184(16) 0.0440(9) Uani 1 1 d . . .
O7 O 0.6870(3) 0.9509(3) 0.68565(14) 0.0382(9) Uani 1 1 d . . .
O8 O 0.6558(4) 0.9307(4) 0.79056(18) 0.0801(18) Uani 1 1 d . . .
O9 O 0.5264(3) 0.8008(3) 0.78277(14) 0.0420(9) Uani 1 1 d . . .
O10 O 0.6517(4) 1.0459(3) 0.50711(16) 0.0530(12) Uani 1 1 d . . .
O11 O 0.5690(3) 1.2031(3) 0.50852(15) 0.0434(10) Uani 1 1 d . . .
O12 O 0.5963(6) 1.1340(5) 0.4407(2) 0.104(3) Uani 1 1 d . . .
O13 O 0.3878(4) 0.7437(4) 0.67772(18) 0.0586(12) Uani 1 1 d . . .
O1W O 0.4189(4) 1.3072(4) 0.42871(19) 0.0648(14) Uani 1 1 d . . .
O2W O 0.5349(4) 1.2323(4) 0.39036(17) 0.0664(14) Uani 1 1 d . . .
O3W O 0.2819(4) 0.5618(3) 0.7320(2) 0.0707(14) Uani 1 1 d . . .
O4W O 0.3826(4) 1.1208(4) 0.4659(2) 0.0734(15) Uani 1 1 d . . .
O5W O 0.3442(7) 1.0350(6) 0.5713(4) 0.142(4) Uani 1 1 d . . .
O6W O 0.4932(5) 0.4932(5) 0.5000 0.085(2) Uani 1 2 d S . .
O7W O 0.1165(12) 0.5850(8) 0.7517(6) 0.244(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.049(4) . ?
Co1 O3 2.055(4) 5_666 ?
Co1 O3W 2.119(5) . ?
Co1 O9 2.131(4) . ?
Co1 O13 2.135(4) . ?
Co1 O11 2.146(4) 5_656 ?
Co2 O2 2.066(5) 1_565 ?
Co2 O4W 2.066(5) . ?
Co2 O1W 2.070(4) . ?
Co2 O9 2.089(4) 5_666 ?
Co2 O11 2.119(4) . ?
Co2 O2W 2.153(4) . ?
C1 C2 1.532(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.501(7) . ?
C2 C19 1.532(7) 6_556 ?
C2 H2 0.9800 . ?
C3 C4 1.376(7) . ?
C3 C8 1.419(8) . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C13 1.532(7) . ?
C6 O4 1.369(6) . ?
C6 C7 1.402(7) . ?
C7 C8 1.368(8) . ?
C7 H7 0.9300 . ?
C8 O1 1.376(6) . ?
C9 O1 1.423(8) . ?
C9 C10 1.509(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O3 1.249(7) . ?
C10 O2 1.256(8) . ?
C11 O4 1.420(7) . ?
C11 C12 1.505(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O6 1.242(6) . ?
C12 O5 1.256(6) . ?
C13 C14 1.508(8) . ?
C13 C15 1.535(7) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.375(7) . ?
C15 C20 1.387(7) . ?
C16 C17 1.382(6) . ?
C16 O7 1.398(6) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 O10 1.370(6) . ?
C18 C19 1.411(7) . ?
C19 C20 1.376(7) . ?
C19 C2 1.532(7) 6_556 ?
C20 H20 0.9300 . ?
C21 O7 1.409(7) . ?
C21 C22 1.530(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O8 1.198(8) . ?
C22 O9 1.262(7) . ?
C23 O10 1.410(7) . ?
C23 C24 1.501(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O12 1.220(7) . ?
C24 O11 1.278(7) . ?
C25 O13 1.237(8) . ?
C25 N1 1.313(9) . ?
C25 H25 0.9300 . ?
C26 N1 1.434(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N1 1.437(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O2 Co2 2.066(5) 1_545 ?
O3 Co1 2.055(4) 5_656 ?
O9 Co2 2.089(4) 5_656 ?
O11 Co1 2.146(4) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O3 173.90(18) . 5_666 ?
O5 Co1 O3W 96.52(19) . . ?
O3 Co1 O3W 85.6(2) 5_666 . ?
O5 Co1 O9 90.55(15) . . ?
O3 Co1 O9 88.26(17) 5_666 . ?
O3W Co1 O9 169.03(19) . . ?
O5 Co1 O13 87.09(17) . . ?
O3 Co1 O13 87.24(18) 5_666 . ?
O3W Co1 O13 88.3(2) . . ?
O9 Co1 O13 100.43(18) . . ?
O5 Co1 O11 95.70(16) . 5_656 ?
O3 Co1 O11 89.82(16) 5_666 5_656 ?
O3W Co1 O11 94.9(2) . 5_656 ?
O9 Co1 O11 76.01(15) . 5_656 ?
O13 Co1 O11 175.46(17) . 5_656 ?
O2 Co2 O4W 174.4(2) 1_565 . ?
O2 Co2 O1W 85.8(2) 1_565 . ?
O4W Co2 O1W 93.2(2) . . ?
O2 Co2 O9 90.87(17) 1_565 5_666 ?
O4W Co2 O9 94.7(2) . 5_666 ?
O1W Co2 O9 103.20(17) . 5_666 ?
O2 Co2 O11 93.27(17) 1_565 . ?
O4W Co2 O11 87.7(2) . . ?
O1W Co2 O11 178.8(2) . . ?
O9 Co2 O11 77.49(14) 5_666 . ?
O2 Co2 O2W 86.0(2) 1_565 . ?
O4W Co2 O2W 88.4(2) . . ?
O1W Co2 O2W 88.23(18) . . ?
O9 Co2 O2W 167.92(17) 5_666 . ?
O11 Co2 O2W 91.02(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C19 112.2(4) . 6_556 ?
C3 C2 C1 113.2(5) . . ?
C19 C2 C1 110.2(5) 6_556 . ?
C3 C2 H2 107.0 . . ?
C19 C2 H2 107.0 6_556 . ?
C1 C2 H2 107.0 . . ?
C4 C3 C8 115.2(5) . . ?
C4 C3 C2 125.1(5) . . ?
C8 C3 C2 119.7(5) . . ?
C3 C4 C5 124.6(5) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 C13 121.7(5) . . ?
C6 C5 C13 120.5(5) . . ?
O4 C6 C5 116.3(4) . . ?
O4 C6 C7 123.2(5) . . ?
C5 C6 C7 120.5(5) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 O1 121.9(5) . . ?
C7 C8 C3 122.8(5) . . ?
O1 C8 C3 115.2(5) . . ?
O1 C9 C10 113.0(5) . . ?
O1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
O1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O3 C10 O2 127.7(6) . . ?
O3 C10 C9 117.3(6) . . ?
O2 C10 C9 114.9(5) . . ?
O4 C11 C12 112.2(4) . . ?
O4 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
O4 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O6 C12 O5 125.4(5) . . ?
O6 C12 C11 116.1(5) . . ?
O5 C12 C11 118.4(5) . . ?
C14 C13 C5 114.1(5) . . ?
C14 C13 C15 110.1(5) . . ?
C5 C13 C15 111.0(4) . . ?
C14 C13 H13 107.1 . . ?
C5 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 116.9(5) . . ?
C16 C15 C13 119.9(4) . . ?
C20 C15 C13 123.2(4) . . ?
C15 C16 C17 122.6(5) . . ?
C15 C16 O7 119.4(4) . . ?
C17 C16 O7 117.9(4) . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
O10 C18 C17 123.8(4) . . ?
O10 C18 C19 116.0(4) . . ?
C17 C18 C19 120.2(5) . . ?
C20 C19 C18 117.9(5) . . ?
C20 C19 C2 122.9(5) . 6_556 ?
C18 C19 C2 119.3(5) . 6_556 ?
C19 C20 C15 123.2(4) . . ?
C19 C20 H20 118.4 . . ?
C15 C20 H20 118.4 . . ?
O7 C21 C22 109.0(5) . . ?
O7 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O7 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O8 C22 O9 124.3(5) . . ?
O8 C22 C21 119.5(5) . . ?
O9 C22 C21 115.8(5) . . ?
O10 C23 C24 110.3(5) . . ?
O10 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O10 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O12 C24 O11 123.8(6) . . ?
O12 C24 C23 121.6(5) . . ?
O11 C24 C23 114.5(5) . . ?
O13 C25 N1 124.1(7) . . ?
O13 C25 H25 118.0 . . ?
N1 C25 H25 118.0 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 N1 C26 120.7(7) . . ?
C25 N1 C27 121.3(7) . . ?
C26 N1 C27 118.0(7) . . ?
C8 O1 C9 115.7(4) . . ?
C10 O2 Co2 126.8(4) . 1_545 ?
C10 O3 Co1 132.4(4) . 5_656 ?
C6 O4 C11 118.5(4) . . ?
C12 O5 Co1 129.6(4) . . ?
C16 O7 C21 111.3(4) . . ?
C22 O9 Co2 124.7(4) . 5_656 ?
C22 O9 Co1 135.4(4) . . ?
Co2 O9 Co1 99.53(16) 5_656 . ?
C18 O10 C23 115.9(4) . . ?
C24 O11 Co2 126.6(4) . . ?
C24 O11 Co1 135.3(4) . 5_666 ?
Co2 O11 Co1 98.11(15) . 5_666 ?
C25 O13 Co1 123.8(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
C19 C2 C3 C4 -121.2(6) 6_556 . . . ?
C1 C2 C3 C4 4.3(8) . . . . ?
C19 C2 C3 C8 58.1(7) 6_556 . . . ?
C1 C2 C3 C8 -176.4(5) . . . . ?
C8 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C6 1.8(7) . . . . ?
C3 C4 C5 C13 -177.1(5) . . . . ?
C4 C5 C6 O4 176.7(4) . . . . ?
C13 C5 C6 O4 -4.4(7) . . . . ?
C4 C5 C6 C7 -3.1(7) . . . . ?
C13 C5 C6 C7 175.8(5) . . . . ?
O4 C6 C7 C8 -178.2(5) . . . . ?
C5 C6 C7 C8 1.6(8) . . . . ?
C6 C7 C8 O1 177.8(5) . . . . ?
C6 C7 C8 C3 1.5(8) . . . . ?
C4 C3 C8 C7 -2.7(8) . . . . ?
C2 C3 C8 C7 177.9(5) . . . . ?
C4 C3 C8 O1 -179.3(4) . . . . ?
C2 C3 C8 O1 1.4(7) . . . . ?
O1 C9 C10 O3 -0.1(8) . . . . ?
O1 C9 C10 O2 -179.6(5) . . . . ?
O4 C11 C12 O6 165.5(5) . . . . ?
O4 C11 C12 O5 -17.3(7) . . . . ?
C4 C5 C13 C14 -25.4(7) . . . . ?
C6 C5 C13 C14 155.7(5) . . . . ?
C4 C5 C13 C15 99.7(5) . . . . ?
C6 C5 C13 C15 -79.2(6) . . . . ?
C14 C13 C15 C16 -79.0(6) . . . . ?
C5 C13 C15 C16 153.7(5) . . . . ?
C14 C13 C15 C20 99.2(6) . . . . ?
C5 C13 C15 C20 -28.1(7) . . . . ?
C20 C15 C16 C17 -1.3(8) . . . . ?
C13 C15 C16 C17 177.0(5) . . . . ?
C20 C15 C16 O7 -178.0(5) . . . . ?
C13 C15 C16 O7 0.4(7) . . . . ?
C15 C16 C17 C18 1.6(9) . . . . ?
O7 C16 C17 C18 178.3(5) . . . . ?
C16 C17 C18 O10 178.8(6) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
O10 C18 C19 C20 -179.8(5) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
O10 C18 C19 C2 0.2(8) . . . 6_556 ?
C17 C18 C19 C2 179.7(6) . . . 6_556 ?
C18 C19 C20 C15 0.5(8) . . . . ?
C2 C19 C20 C15 -179.5(5) 6_556 . . . ?
C16 C15 C20 C19 0.3(8) . . . . ?
C13 C15 C20 C19 -178.0(5) . . . . ?
O7 C21 C22 O8 17.5(9) . . . . ?
O7 C21 C22 O9 -168.3(5) . . . . ?
O10 C23 C24 O12 13.1(11) . . . . ?
O10 C23 C24 O11 -167.7(6) . . . . ?
O13 C25 N1 C26 4.4(13) . . . . ?
O13 C25 N1 C27 -178.7(8) . . . . ?
C7 C8 O1 C9 48.8(7) . . . . ?
C3 C8 O1 C9 -134.6(5) . . . . ?
C10 C9 O1 C8 -111.4(5) . . . . ?
O3 C10 O2 Co2 7.7(9) . . . 1_545 ?
C9 C10 O2 Co2 -172.9(4) . . . 1_545 ?
O2 C10 O3 Co1 -9.7(10) . . . 5_656 ?
C9 C10 O3 Co1 171.0(4) . . . 5_656 ?
C5 C6 O4 C11 -171.8(4) . . . . ?
C7 C6 O4 C11 8.0(7) . . . . ?
C12 C11 O4 C6 168.7(4) . . . . ?
O6 C12 O5 Co1 -16.7(8) . . . . ?
C11 C12 O5 Co1 166.5(4) . . . . ?
O3 Co1 O5 C12 -96.2(16) 5_666 . . . ?
O3W Co1 O5 C12 13.5(5) . . . . ?
O9 Co1 O5 C12 -174.9(5) . . . . ?
O13 Co1 O5 C12 -74.5(5) . . . . ?
O11 Co1 O5 C12 109.1(5) 5_656 . . . ?
C15 C16 O7 C21 -98.3(6) . . . . ?
C17 C16 O7 C21 84.9(6) . . . . ?
C22 C21 O7 C16 167.6(4) . . . . ?
O8 C22 O9 Co2 -10.0(10) . . . 5_656 ?
C21 C22 O9 Co2 176.1(4) . . . 5_656 ?
O8 C22 O9 Co1 178.6(6) . . . . ?
C21 C22 O9 Co1 4.7(9) . . . . ?
O5 Co1 O9 C22 54.6(6) . . . . ?
O3 Co1 O9 C22 -119.4(6) 5_666 . . . ?
O3W Co1 O9 C22 -175.2(9) . . . . ?
O13 Co1 O9 C22 -32.6(6) . . . . ?
O11 Co1 O9 C22 150.3(6) 5_656 . . . ?
O5 Co1 O9 Co2 -118.29(18) . . . 5_656 ?
O3 Co1 O9 Co2 67.70(19) 5_666 . . 5_656 ?
O3W Co1 O9 Co2 11.9(11) . . . 5_656 ?
O13 Co1 O9 Co2 154.57(17) . . . 5_656 ?
O11 Co1 O9 Co2 -22.55(15) 5_656 . . 5_656 ?
C17 C18 O10 C23 1.6(9) . . . . ?
C19 C18 O10 C23 -179.0(6) . . . . ?
C24 C23 O10 C18 173.8(6) . . . . ?
O12 C24 O11 Co2 23.5(11) . . . . ?
C23 C24 O11 Co2 -155.7(5) . . . . ?
O12 C24 O11 Co1 -156.1(7) . . . 5_666 ?
C23 C24 O11 Co1 24.6(10) . . . 5_666 ?
O2 Co2 O11 C24 -112.0(5) 1_565 . . . ?
O4W Co2 O11 C24 62.5(5) . . . . ?
O1W Co2 O11 C24 -76(10) . . . . ?
O9 Co2 O11 C24 157.8(6) 5_666 . . . ?
O2W Co2 O11 C24 -25.9(5) . . . . ?
O2 Co2 O11 Co1 67.72(18) 1_565 . . 5_666 ?
O4W Co2 O11 Co1 -117.8(2) . . . 5_666 ?
O1W Co2 O11 Co1 103(10) . . . 5_666 ?
O9 Co2 O11 Co1 -22.45(16) 5_666 . . 5_666 ?
O2W Co2 O11 Co1 153.8(2) . . . 5_666 ?
N1 C25 O13 Co1 -178.8(5) . . . . ?
O5 Co1 O13 C25 160.1(6) . . . . ?
O3 Co1 O13 C25 -22.2(6) 5_666 . . . ?
O3W Co1 O13 C25 63.5(6) . . . . ?
O9 Co1 O13 C25 -109.9(6) . . . . ?
O11 Co1 O13 C25 -72(3) 5_656 . . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.110
_database_code_depnum_ccdc_archive 'CCDC 1011127'
#######################################################################
#
#                 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_Compound-3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H82 N2 Ni4 O39'
_chemical_absolute_configuration unk
_chemical_formula_sum            'C54 H82 N2 Ni4 O39'
_chemical_formula_weight         1618.05

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           Trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'

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

_cell_length_a                   16.7190(7)
_cell_length_b                   16.7190(7)
_cell_length_c                   24.5980(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5954.6(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5420
_cell_measurement_theta_min      2.8640
_cell_measurement_theta_max      29.1668

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27224
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         29.11
_reflns_number_total             9390
_reflns_number_gt                5706
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         9390
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ni1 Ni 0.40810(7) 0.68558(6) 0.75050(4) 0.0406(2) Uani 1 1 d . . .
Ni2 Ni 0.49459(7) 1.25632(7) 0.46877(4) 0.0438(3) Uani 1 1 d . . .
C1 C 1.0462(6) 0.8292(7) 0.5599(4) 0.070(3) Uani 1 1 d . . .
H1A H 1.1007 0.8331 0.5445 0.105 Uiso 1 1 calc R . .
H1B H 1.0517 0.8331 0.5988 0.105 Uiso 1 1 calc R . .
H1C H 1.0389 0.8791 0.5465 0.105 Uiso 1 1 calc R . .
C2 C 0.9621(5) 0.7374(6) 0.5440(3) 0.0441(17) Uani 1 1 d . . .
H2 H 0.9706 0.6884 0.5598 0.053 Uiso 1 1 calc R . .
C3 C 0.8726(5) 0.7259(5) 0.5671(3) 0.0367(14) Uani 1 1 d . . .
C4 C 0.7877(5) 0.6416(5) 0.5583(3) 0.0411(16) Uani 1 1 d . . .
C5 C 0.7052(5) 0.6261(5) 0.5793(3) 0.0420(16) Uani 1 1 d . . .
H5 H 0.6514 0.5699 0.5736 0.050 Uiso 1 1 calc R . .
C6 C 0.7031(5) 0.6961(4) 0.6095(3) 0.0347(14) Uani 1 1 d . . .
C7 C 0.7832(5) 0.7817(5) 0.6169(3) 0.0342(14) Uani 1 1 d . . .
C8 C 0.8651(5) 0.7917(5) 0.5960(2) 0.0354(14) Uani 1 1 d . . .
H8 H 0.9190 0.8475 0.6022 0.043 Uiso 1 1 calc R . .
C9 C 0.7306(6) 0.5304(5) 0.4874(3) 0.0496(18) Uani 1 1 d . . .
H9A H 0.7630 0.5348 0.4538 0.060 Uiso 1 1 calc R . .
H9B H 0.6960 0.5622 0.4820 0.060 Uiso 1 1 calc R . .
C10 C 0.6640(6) 0.4299(5) 0.4997(3) 0.0463(18) Uani 1 1 d . . .
C11 C 0.5445(5) 0.5966(5) 0.6326(3) 0.0405(15) Uani 1 1 d . . .
H11A H 0.5611 0.5518 0.6452 0.049 Uiso 1 1 calc R . .
H11B H 0.5216 0.5805 0.5957 0.049 Uiso 1 1 calc R . .
C12 C 0.4687(5) 0.5927(5) 0.6689(3) 0.0397(15) Uani 1 1 d . . .
C13 C 0.7787(5) 0.8602(5) 0.6455(3) 0.0376(15) Uani 1 1 d . . .
H13 H 0.7341 0.8321 0.6752 0.045 Uiso 1 1 calc R . .
C14 C 0.8690(6) 0.9306(6) 0.6714(4) 0.057(2) Uani 1 1 d . . .
H14A H 0.8613 0.9778 0.6886 0.085 Uiso 1 1 calc R . .
H14B H 0.9158 0.9579 0.6439 0.085 Uiso 1 1 calc R . .
H14C H 0.8871 0.9007 0.6980 0.085 Uiso 1 1 calc R . .
C15 C 0.7416(5) 0.9074(4) 0.6083(3) 0.0341(14) Uani 1 1 d . . .
C16 C 0.6981(5) 0.9503(5) 0.6297(3) 0.0388(16) Uani 1 1 d . . .
C17 C 0.6674(6) 0.9983(5) 0.5977(3) 0.0457(18) Uani 1 1 d . . .
H17 H 0.6388 1.0277 0.6138 0.055 Uiso 1 1 calc R . .
C18 C 0.6794(5) 1.0024(5) 0.5419(3) 0.0415(17) Uani 1 1 d . . .
C19 C 0.7240(5) 0.9569(5) 0.5179(3) 0.0373(15) Uani 1 1 d . . .
C20 C 0.7530(5) 0.9118(5) 0.5519(3) 0.0373(15) Uani 1 1 d . . .
H20 H 0.7822 0.8823 0.5366 0.045 Uiso 1 1 calc R . .
C21 C 0.5984(6) 0.8820(6) 0.7023(3) 0.0491(18) Uani 1 1 d . . .
H21A H 0.5837 0.8244 0.6846 0.059 Uiso 1 1 calc R . .
H21B H 0.5526 0.8983 0.6915 0.059 Uiso 1 1 calc R . .
C22 C 0.5965(6) 0.8701(5) 0.7644(3) 0.0467(18) Uani 1 1 d . . .
C23 C 0.6090(7) 1.0934(6) 0.5304(3) 0.056(2) Uani 1 1 d . . .
H23A H 0.6492 1.1345 0.5586 0.068 Uiso 1 1 calc R . .
H23B H 0.5511 1.0492 0.5474 0.068 Uiso 1 1 calc R . .
C24 C 0.5913(6) 1.1483(6) 0.4890(3) 0.0489(18) Uani 1 1 d . . .
C25 C 0.3249(7) 0.7589(6) 0.6715(4) 0.060(2) Uani 1 1 d . . .
H25 H 0.2820 0.7427 0.6994 0.072 Uiso 1 1 calc R . .
C26 C 0.3707(11) 0.8133(11) 0.5812(5) 0.118(5) Uani 1 1 d . . .
H26A H 0.3516 0.8391 0.5526 0.177 Uiso 1 1 calc R . .
H26B H 0.3666 0.7569 0.5689 0.177 Uiso 1 1 calc R . .
H26C H 0.4333 0.8564 0.5912 0.177 Uiso 1 1 calc R . .
C27 C 0.2353(9) 0.8091(9) 0.6220(5) 0.095(4) Uani 1 1 d . . .
H27A H 0.2381 0.8359 0.5870 0.142 Uiso 1 1 calc R . .
H27B H 0.2375 0.8501 0.6500 0.142 Uiso 1 1 calc R . .
H27C H 0.1788 0.7511 0.6249 0.142 Uiso 1 1 calc R . .
N1 N 0.3114(6) 0.7945(6) 0.6278(3) 0.068(2) Uani 1 1 d . . .
O1 O 0.7960(4) 0.5750(3) 0.5294(2) 0.0518(13) Uani 1 1 d . . .
O2 O 0.6739(4) 0.3996(4) 0.5441(2) 0.0544(13) Uani 1 1 d . . .
O3 O 0.6041(4) 0.3871(4) 0.4630(2) 0.0522(13) Uani 1 1 d . . .
O4 O 0.6244(3) 0.6864(3) 0.6330(2) 0.0419(11) Uani 1 1 d . . .
O5 O 0.3894(3) 0.5259(4) 0.6621(2) 0.0494(12) Uani 1 1 d . . .
O6 O 0.4907(3) 0.6544(3) 0.7051(2) 0.0429(11) Uani 1 1 d . . .
O7 O 0.6860(4) 0.9513(3) 0.68646(19) 0.0423(11) Uani 1 1 d . . .
O8 O 0.6562(6) 0.9286(5) 0.7919(2) 0.088(2) Uani 1 1 d . . .
O9 O 0.5243(4) 0.8007(3) 0.78392(18) 0.0440(12) Uani 1 1 d . . .
O10 O 0.6504(4) 1.0458(4) 0.5069(2) 0.0547(14) Uani 1 1 d . . .
O11 O 0.5959(6) 1.1354(6) 0.4403(2) 0.093(3) Uani 1 1 d . . .
O12 O 0.5698(4) 1.2046(3) 0.50804(19) 0.0461(12) Uani 1 1 d . . .
O13 O 0.3911(4) 0.7449(4) 0.6788(2) 0.0590(15) Uani 1 1 d . . .
O1W O 0.4223(5) 1.3096(5) 0.4305(2) 0.0675(17) Uani 1 1 d . . .
O2W O 0.5354(5) 1.2348(5) 0.3913(2) 0.0642(16) Uani 1 1 d . . .
O3W O 0.2863(4) 0.5651(4) 0.7332(3) 0.0620(15) Uani 1 1 d . . .
O4W O 0.3856(5) 1.1237(5) 0.4662(3) 0.0756(18) Uani 1 1 d . . .
O5W O 0.3452(8) 1.0327(8) 0.5691(5) 0.151(4) Uani 1 1 d . . .
O6W O 0.4942(7) 0.4942(7) 0.5000 0.090(3) Uani 1 2 d S . .
O7W O 0.1146(14) 0.5883(8) 0.7475(7) 0.247(10) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ni1 O6 2.037(5) . ?
Ni1 O2 2.039(5) 5_666 ?
Ni1 O3W 2.070(6) . ?
Ni1 O9 2.101(5) . ?
Ni1 O13 2.111(5) . ?
Ni1 O12 2.134(5) 5_656 ?
Ni2 O3 2.038(6) 1_565 ?
Ni2 O4W 2.050(7) . ?
Ni2 O1W 2.054(5) . ?
Ni2 O9 2.062(5) 5_666 ?
Ni2 O12 2.086(5) . ?
Ni2 O2W 2.114(5) . ?
C1 C2 1.525(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.519(10) . ?
C2 C19 1.537(9) 6_556 ?
C2 H2 0.9800 . ?
C3 C8 1.367(9) . ?
C3 C4 1.432(10) . ?
C4 C5 1.370(10) . ?
C4 O1 1.386(8) . ?
C5 C6 1.403(9) . ?
C5 H5 0.9300 . ?
C6 O4 1.370(8) . ?
C6 C7 1.399(10) . ?
C7 C8 1.393(9) . ?
C7 C13 1.525(9) . ?
C8 H8 0.9300 . ?
C9 O1 1.416(10) . ?
C9 C10 1.511(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O2 1.249(9) . ?
C10 O3 1.269(10) . ?
C11 O4 1.426(8) . ?
C11 C12 1.524(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O5 1.246(8) . ?
C12 O6 1.270(8) . ?
C13 C14 1.513(10) . ?
C13 C15 1.528(9) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.358(9) . ?
C15 C20 1.397(9) . ?
C16 C17 1.392(10) . ?
C16 O7 1.412(8) . ?
C17 C18 1.383(10) . ?
C17 H17 0.9300 . ?
C18 O10 1.360(8) . ?
C18 C19 1.432(9) . ?
C19 C20 1.367(9) . ?
C19 C2 1.537(9) 6_556 ?
C20 H20 0.9300 . ?
C21 O7 1.394(9) . ?
C21 C22 1.538(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O8 1.198(10) . ?
C22 O9 1.278(9) . ?
C23 O10 1.413(9) . ?
C23 C24 1.498(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O11 1.227(9) . ?
C24 O12 1.254(8) . ?
C25 O13 1.255(10) . ?
C25 N1 1.299(11) . ?
C25 H25 0.9300 . ?
C26 N1 1.443(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N1 1.418(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O2 Ni1 2.039(5) 5_656 ?
O3 Ni2 2.038(6) 1_545 ?
O9 Ni2 2.062(5) 5_656 ?
O12 Ni1 2.134(5) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ni1 O2 173.9(2) . 5_666 ?
O6 Ni1 O3W 95.8(2) . . ?
O2 Ni1 O3W 85.4(2) 5_666 . ?
O6 Ni1 O9 90.80(19) . . ?
O2 Ni1 O9 89.0(2) 5_666 . ?
O3W Ni1 O9 168.8(2) . . ?
O6 Ni1 O13 86.0(2) . . ?
O2 Ni1 O13 88.0(2) 5_666 . ?
O3W Ni1 O13 89.3(2) . . ?
O9 Ni1 O13 100.2(2) . . ?
O6 Ni1 O12 95.52(19) . 5_656 ?
O2 Ni1 O12 90.4(2) 5_666 5_656 ?
O3W Ni1 O12 94.1(2) . 5_656 ?
O9 Ni1 O12 76.26(19) . 5_656 ?
O13 Ni1 O12 176.1(2) . 5_656 ?
O3 Ni2 O4W 174.2(2) 1_565 . ?
O3 Ni2 O1W 84.8(3) 1_565 . ?
O4W Ni2 O1W 93.3(3) . . ?
O3 Ni2 O9 91.2(2) 1_565 5_666 ?
O4W Ni2 O9 94.6(2) . 5_666 ?
O1W Ni2 O9 101.5(2) . 5_666 ?
O3 Ni2 O12 94.2(2) 1_565 . ?
O4W Ni2 O12 87.7(3) . . ?
O1W Ni2 O12 179.0(3) . . ?
O9 Ni2 O12 78.17(18) 5_666 . ?
O3 Ni2 O2W 85.8(2) 1_565 . ?
O4W Ni2 O2W 88.6(3) . . ?
O1W Ni2 O2W 88.4(2) . . ?
O9 Ni2 O2W 169.4(2) 5_666 . ?
O12 Ni2 O2W 91.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.7(6) . . ?
C3 C2 C19 111.8(5) . 6_556 ?
C1 C2 C19 110.9(7) . 6_556 ?
C3 C2 H2 107.0 . . ?
C1 C2 H2 107.0 . . ?
C19 C2 H2 107.0 6_556 . ?
C8 C3 C4 115.2(6) . . ?
C8 C3 C2 125.0(7) . . ?
C4 C3 C2 119.8(6) . . ?
C5 C4 O1 122.5(7) . . ?
C5 C4 C3 122.6(6) . . ?
O1 C4 C3 114.8(6) . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
O4 C6 C7 116.0(5) . . ?
O4 C6 C5 123.2(6) . . ?
C7 C6 C5 120.8(6) . . ?
C8 C7 C6 117.1(6) . . ?
C8 C7 C13 122.4(6) . . ?
C6 C7 C13 120.4(6) . . ?
C3 C8 C7 125.1(7) . . ?
C3 C8 H8 117.4 . . ?
C7 C8 H8 117.4 . . ?
O1 C9 C10 112.6(6) . . ?
O1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
O1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 O3 128.3(7) . . ?
O2 C10 C9 116.9(8) . . ?
O3 C10 C9 114.8(6) . . ?
O4 C11 C12 111.3(5) . . ?
O4 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O4 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O5 C12 O6 124.6(7) . . ?
O5 C12 C11 116.7(6) . . ?
O6 C12 C11 118.6(6) . . ?
C14 C13 C7 113.9(6) . . ?
C14 C13 C15 110.8(6) . . ?
C7 C13 C15 112.0(5) . . ?
C14 C13 H13 106.6 . . ?
C7 C13 H13 106.6 . . ?
C15 C13 H13 106.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 116.8(6) . . ?
C16 C15 C13 120.3(6) . . ?
C20 C15 C13 122.9(6) . . ?
C15 C16 C17 122.3(6) . . ?
C15 C16 O7 120.4(6) . . ?
C17 C16 O7 117.2(6) . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O10 C18 C17 124.9(6) . . ?
O10 C18 C19 116.3(6) . . ?
C17 C18 C19 118.9(6) . . ?
C20 C19 C18 117.7(6) . . ?
C20 C19 C2 123.8(6) . 6_556 ?
C18 C19 C2 118.6(6) . 6_556 ?
C19 C20 C15 124.1(6) . . ?
C19 C20 H20 118.0 . . ?
C15 C20 H20 118.0 . . ?
O7 C21 C22 109.3(6) . . ?
O7 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O7 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O8 C22 O9 123.5(7) . . ?
O8 C22 C21 120.1(7) . . ?
O9 C22 C21 116.1(7) . . ?
O10 C23 C24 111.7(6) . . ?
O10 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O10 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
O11 C24 O12 124.3(7) . . ?
O11 C24 C23 120.5(7) . . ?
O12 C24 C23 115.1(6) . . ?
O13 C25 N1 125.1(9) . . ?
O13 C25 H25 117.4 . . ?
N1 C25 H25 117.4 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 N1 C27 122.6(9) . . ?
C25 N1 C26 119.9(9) . . ?
C27 N1 C26 117.3(9) . . ?
C4 O1 C9 115.8(6) . . ?
C10 O2 Ni1 131.0(6) . 5_656 ?
C10 O3 Ni2 126.0(4) . 1_545 ?
C6 O4 C11 117.4(5) . . ?
C12 O6 Ni1 129.4(5) . . ?
C21 O7 C16 111.3(6) . . ?
C22 O9 Ni2 125.1(5) . 5_656 ?
C22 O9 Ni1 134.9(4) . . ?
Ni2 O9 Ni1 99.3(2) 5_656 . ?
C18 O10 C23 116.6(5) . . ?
C24 O12 Ni2 126.6(5) . . ?
C24 O12 Ni1 135.9(5) . 5_666 ?
Ni2 O12 Ni1 97.50(19) . 5_666 ?
C25 O13 Ni1 123.2(6) . . ?

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
C1 C2 C3 C8 4.0(10) . . . . ?
C19 C2 C3 C8 -121.7(7) 6_556 . . . ?
C1 C2 C3 C4 -176.8(7) . . . . ?
C19 C2 C3 C4 57.5(9) 6_556 . . . ?
C8 C3 C4 C5 -2.6(10) . . . . ?
C2 C3 C4 C5 178.2(6) . . . . ?
C8 C3 C4 O1 -179.4(6) . . . . ?
C2 C3 C4 O1 1.4(9) . . . . ?
O1 C4 C5 C6 178.0(6) . . . . ?
C3 C4 C5 C6 1.5(11) . . . . ?
C4 C5 C6 O4 -178.6(6) . . . . ?
C4 C5 C6 C7 2.0(10) . . . . ?
O4 C6 C7 C8 176.6(6) . . . . ?
C5 C6 C7 C8 -4.0(10) . . . . ?
O4 C6 C7 C13 -4.8(9) . . . . ?
C5 C6 C7 C13 174.6(6) . . . . ?
C4 C3 C8 C7 0.4(10) . . . . ?
C2 C3 C8 C7 179.6(6) . . . . ?
C6 C7 C8 C3 2.8(10) . . . . ?
C13 C7 C8 C3 -175.8(6) . . . . ?
O1 C9 C10 O2 0.5(10) . . . . ?
O1 C9 C10 O3 -179.9(6) . . . . ?
O4 C11 C12 O5 163.6(6) . . . . ?
O4 C11 C12 O6 -19.3(9) . . . . ?
C8 C7 C13 C14 -26.0(9) . . . . ?
C6 C7 C13 C14 155.5(7) . . . . ?
C8 C7 C13 C15 100.6(7) . . . . ?
C6 C7 C13 C15 -77.9(8) . . . . ?
C14 C13 C15 C16 -78.4(8) . . . . ?
C7 C13 C15 C16 153.3(6) . . . . ?
C14 C13 C15 C20 99.3(8) . . . . ?
C7 C13 C15 C20 -29.0(9) . . . . ?
C20 C15 C16 C17 -1.2(10) . . . . ?
C13 C15 C16 C17 176.6(7) . . . . ?
C20 C15 C16 O7 -178.2(6) . . . . ?
C13 C15 C16 O7 -0.4(10) . . . . ?
C15 C16 C17 C18 1.1(12) . . . . ?
O7 C16 C17 C18 178.2(7) . . . . ?
C16 C17 C18 O10 178.7(7) . . . . ?
C16 C17 C18 C19 -0.3(12) . . . . ?
O10 C18 C19 C20 -179.3(7) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
O10 C18 C19 C2 1.2(10) . . . 6_556 ?
C17 C18 C19 C2 -179.8(7) . . . 6_556 ?
C18 C19 C20 C15 0.1(11) . . . . ?
C2 C19 C20 C15 179.5(7) 6_556 . . . ?
C16 C15 C20 C19 0.7(11) . . . . ?
C13 C15 C20 C19 -177.1(7) . . . . ?
O7 C21 C22 O8 15.7(12) . . . . ?
O7 C21 C22 O9 -171.0(6) . . . . ?
O10 C23 C24 O11 13.6(13) . . . . ?
O10 C23 C24 O12 -168.2(7) . . . . ?
O13 C25 N1 C27 -179.7(10) . . . . ?
O13 C25 N1 C26 5.6(16) . . . . ?
C5 C4 O1 C9 49.0(9) . . . . ?
C3 C4 O1 C9 -134.2(6) . . . . ?
C10 C9 O1 C4 -111.8(7) . . . . ?
O3 C10 O2 Ni1 -9.6(12) . . . 5_656 ?
C9 C10 O2 Ni1 169.9(5) . . . 5_656 ?
O2 C10 O3 Ni2 7.1(12) . . . 1_545 ?
C9 C10 O3 Ni2 -172.4(5) . . . 1_545 ?
C7 C6 O4 C11 -171.8(6) . . . . ?
C5 C6 O4 C11 8.8(9) . . . . ?
C12 C11 O4 C6 169.4(5) . . . . ?
O5 C12 O6 Ni1 -15.9(10) . . . . ?
C11 C12 O6 Ni1 167.2(4) . . . . ?
O2 Ni1 O6 C12 -87(2) 5_666 . . . ?
O3W Ni1 O6 C12 14.8(6) . . . . ?
O9 Ni1 O6 C12 -174.2(6) . . . . ?
O13 Ni1 O6 C12 -74.0(6) . . . . ?
O12 Ni1 O6 C12 109.5(6) 5_656 . . . ?
C22 C21 O7 C16 166.2(6) . . . . ?
C15 C16 O7 C21 -97.4(8) . . . . ?
C17 C16 O7 C21 85.5(8) . . . . ?
O8 C22 O9 Ni2 -11.3(12) . . . 5_656 ?
C21 C22 O9 Ni2 175.7(5) . . . 5_656 ?
O8 C22 O9 Ni1 -179.0(7) . . . . ?
C21 C22 O9 Ni1 8.0(11) . . . . ?
O6 Ni1 O9 C22 52.0(7) . . . . ?
O2 Ni1 O9 C22 -121.9(7) 5_666 . . . ?
O3W Ni1 O9 C22 178.5(10) . . . . ?
O13 Ni1 O9 C22 -34.1(7) . . . . ?
O12 Ni1 O9 C22 147.5(7) 5_656 . . . ?
O6 Ni1 O9 Ni2 -117.8(2) . . . 5_656 ?
O2 Ni1 O9 Ni2 68.3(2) 5_666 . . 5_656 ?
O3W Ni1 O9 Ni2 8.6(12) . . . 5_656 ?
O13 Ni1 O9 Ni2 156.1(2) . . . 5_656 ?
O12 Ni1 O9 Ni2 -22.35(19) 5_656 . . 5_656 ?
C17 C18 O10 C23 3.1(12) . . . . ?
C19 C18 O10 C23 -177.9(7) . . . . ?
C24 C23 O10 C18 172.6(7) . . . . ?
O11 C24 O12 Ni2 22.6(13) . . . . ?
C23 C24 O12 Ni2 -155.6(6) . . . . ?
O11 C24 O12 Ni1 -157.1(8) . . . 5_666 ?
C23 C24 O12 Ni1 24.8(12) . . . 5_666 ?
O3 Ni2 O12 C24 -111.6(7) 1_565 . . . ?
O4W Ni2 O12 C24 62.8(7) . . . . ?
O1W Ni2 O12 C24 -132(12) . . . . ?
O9 Ni2 O12 C24 158.0(7) 5_666 . . . ?
O2W Ni2 O12 C24 -25.7(7) . . . . ?
O3 Ni2 O12 Ni1 68.1(2) 1_565 . . 5_666 ?
O4W Ni2 O12 Ni1 -117.4(3) . . . 5_666 ?
O1W Ni2 O12 Ni1 47(12) . . . 5_666 ?
O9 Ni2 O12 Ni1 -22.2(2) 5_666 . . 5_666 ?
O2W Ni2 O12 Ni1 154.0(3) . . . 5_666 ?
N1 C25 O13 Ni1 -179.3(7) . . . . ?
O6 Ni1 O13 C25 159.5(7) . . . . ?
O2 Ni1 O13 C25 -21.8(7) 5_666 . . . ?
O3W Ni1 O13 C25 63.6(7) . . . . ?
O9 Ni1 O13 C25 -110.4(7) . . . . ?
O12 Ni1 O13 C25 -87(3) 5_656 . . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 1011128'
#######################################################################
#
#                 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_Compound-4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H84 Mn3 N2 O39'
_chemical_formula_sum            'C53 H84 Mn3 N2 O39'
_chemical_formula_weight         1537.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.3029(13)
_cell_length_b                   17.4336(19)
_cell_length_c                   17.4920(18)
_cell_angle_alpha                67.670(10)
_cell_angle_beta                 76.200(9)
_cell_angle_gamma                71.884(9)
_cell_volume                     3267.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2510
_cell_measurement_theta_min      2.8252
_cell_measurement_theta_max      29.2360

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23022
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1940
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         29.30
_reflns_number_total             14726
_reflns_number_gt                6196
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1007P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14726
_refine_ls_number_parameters     874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2191
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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
Mn1 Mn 0.86946(7) 0.20046(7) -0.35449(5) 0.0284(3) Uani 1 1 d . . .
Mn2 Mn -0.14298(8) 0.43505(7) 0.47037(6) 0.0390(3) Uani 1 1 d . . .
Mn3 Mn 0.29049(9) 0.09092(8) 0.56076(7) 0.0501(4) Uani 1 1 d . . .
C1 C 0.0517(5) 0.5416(4) 0.2652(4) 0.0262(13) Uani 1 1 d . . .
H1 H 0.0270 0.5732 0.3014 0.031 Uiso 1 1 calc R . .
C2 C 0.1634(5) 0.5310(4) 0.2250(4) 0.0302(15) Uani 1 1 d . . .
C3 C 0.2018(4) 0.4850(4) 0.1708(3) 0.0226(13) Uani 1 1 d . . .
C4 C 0.1240(4) 0.4500(4) 0.1596(3) 0.0255(13) Uani 1 1 d . . .
H4 H 0.1490 0.4183 0.1235 0.031 Uiso 1 1 calc R . .
C5 C 0.0111(5) 0.4582(4) 0.1978(3) 0.0242(13) Uani 1 1 d . . .
C6 C -0.0234(5) 0.5050(4) 0.2514(3) 0.0261(13) Uani 1 1 d . . .
C7 C 0.2049(6) 0.6322(4) 0.2684(4) 0.0344(15) Uani 1 1 d . . .
H7A H 0.1327 0.6683 0.2483 0.041 Uiso 1 1 calc R . .
H7B H 0.2608 0.6668 0.2477 0.041 Uiso 1 1 calc R . .
C8 C 0.1861(5) 0.6037(5) 0.3631(4) 0.0338(16) Uani 1 1 d . . .
C9 C -0.2008(5) 0.5947(5) 0.2878(4) 0.0397(17) Uani 1 1 d . . .
H9A H -0.2790 0.5989 0.2816 0.048 Uiso 1 1 calc R . .
H9B H -0.1699 0.6349 0.2379 0.048 Uiso 1 1 calc R . .
C10 C -0.2055(6) 0.6210(5) 0.3616(4) 0.0354(15) Uani 1 1 d . . .
C11 C 0.3231(5) 0.4760(4) 0.1241(4) 0.0284(14) Uani 1 1 d . . .
H11 H 0.3724 0.4765 0.1603 0.034 Uiso 1 1 calc R . .
C12 C 0.3278(5) 0.5543(4) 0.0454(4) 0.0340(15) Uani 1 1 d . . .
H12A H 0.2973 0.6054 0.0602 0.051 Uiso 1 1 calc R . .
H12B H 0.2827 0.5551 0.0072 0.051 Uiso 1 1 calc R . .
H12C H 0.4065 0.5516 0.0195 0.051 Uiso 1 1 calc R . .
C13 C 0.3684(4) 0.3916(4) 0.1093(4) 0.0241(13) Uani 1 1 d . . .
C14 C 0.3855(5) 0.3170(5) 0.1766(4) 0.0315(15) Uani 1 1 d . . .
C15 C 0.4195(5) 0.2374(4) 0.1672(4) 0.0329(15) Uani 1 1 d . . .
H15 H 0.4283 0.1881 0.2138 0.039 Uiso 1 1 calc R . .
C16 C 0.4406(5) 0.2314(4) 0.0874(4) 0.0287(14) Uani 1 1 d . . .
C17 C 0.4269(4) 0.3050(4) 0.0176(3) 0.0247(13) Uani 1 1 d . . .
C18 C 0.3916(4) 0.3826(4) 0.0309(3) 0.0237(13) Uani 1 1 d . . .
H18 H 0.3827 0.4321 -0.0154 0.028 Uiso 1 1 calc R . .
C19 C 0.4426(6) 0.0848(5) 0.1378(4) 0.0441(18) Uani 1 1 d . . .
H19A H 0.4354 0.0457 0.1132 0.053 Uiso 1 1 calc R . .
H19B H 0.3673 0.1049 0.1664 0.053 Uiso 1 1 calc R . .
C20 C 0.5255(7) 0.0370(5) 0.2009(4) 0.0443(18) Uani 1 1 d . . .
C21 C 0.3091(6) 0.2736(5) 0.3201(4) 0.050(2) Uani 1 1 d . . .
H21A H 0.2576 0.2574 0.2981 0.060 Uiso 1 1 calc R . .
H21B H 0.2619 0.3063 0.3557 0.060 Uiso 1 1 calc R . .
C22 C 0.3837(6) 0.1948(5) 0.3714(4) 0.0459(19) Uani 1 1 d . . .
C23 C 0.4516(5) 0.2944(4) -0.0668(4) 0.0294(14) Uani 1 1 d . . .
H23 H 0.5274 0.2542 -0.0692 0.035 Uiso 1 1 calc R . .
C24 C 0.4609(6) 0.3768(5) -0.1386(4) 0.0402(18) Uani 1 1 d . . .
H24A H 0.4764 0.3662 -0.1906 0.060 Uiso 1 1 calc R . .
H24B H 0.5226 0.3968 -0.1337 0.060 Uiso 1 1 calc R . .
H24C H 0.3897 0.4194 -0.1367 0.060 Uiso 1 1 calc R . .
C25 C 0.3664(5) 0.2546(4) -0.0793(3) 0.0262(14) Uani 1 1 d . . .
C26 C 0.2566(4) 0.2576(4) -0.0348(3) 0.0216(13) Uani 1 1 d . . .
H26 H 0.2349 0.2836 0.0059 0.026 Uiso 1 1 calc R . .
C27 C 0.1774(4) 0.2235(4) -0.0480(3) 0.0246(13) Uani 1 1 d . . .
C28 C 0.2111(5) 0.1866(4) -0.1095(4) 0.0271(14) Uani 1 1 d . . .
C29 C 0.3216(5) 0.1795(4) -0.1530(4) 0.0290(15) Uani 1 1 d . . .
H29 H 0.3442 0.1516 -0.1923 0.035 Uiso 1 1 calc R . .
C30 C 0.3970(5) 0.2131(4) -0.1382(4) 0.0311(15) Uani 1 1 d . . .
C31 C 0.5314(5) 0.1975(5) -0.2571(4) 0.0421(18) Uani 1 1 d . . .
H31A H 0.4797 0.2427 -0.2941 0.050 Uiso 1 1 calc R . .
H31B H 0.5195 0.1431 -0.2515 0.050 Uiso 1 1 calc R . .
C32 C 0.6534(5) 0.2005(5) -0.2927(4) 0.0404(17) Uani 1 1 d . . .
C33 C 0.1359(6) 0.1637(5) -0.2085(4) 0.0447(19) Uani 1 1 d . . .
H33A H 0.1956 0.1174 -0.2220 0.054 Uiso 1 1 calc R . .
H33B H 0.1558 0.2170 -0.2439 0.054 Uiso 1 1 calc R . .
C34 C 0.0223(6) 0.1634(5) -0.2262(5) 0.0421(18) Uani 1 1 d . . .
C35 C 0.0554(4) 0.2311(4) -0.0018(3) 0.0200(12) Uani 1 1 d . . .
H35 H 0.0367 0.1764 0.0110 0.024 Uiso 1 1 calc R . .
C36 C -0.0289(5) 0.2989(5) -0.0587(4) 0.0354(16) Uani 1 1 d . . .
H36A H -0.0183 0.2869 -0.1095 0.053 Uiso 1 1 calc R . .
H36B H -0.0154 0.3540 -0.0711 0.053 Uiso 1 1 calc R . .
H36C H -0.1065 0.2987 -0.0314 0.053 Uiso 1 1 calc R . .
C37 C 0.0427(4) 0.2447(4) 0.0805(3) 0.0182(12) Uani 1 1 d . . .
C38 C 0.0781(5) 0.1753(4) 0.1510(3) 0.0249(13) Uani 1 1 d . . .
C39 C 0.0673(5) 0.1862(4) 0.2263(4) 0.0319(15) Uani 1 1 d . . .
H39 H 0.0929 0.1401 0.2723 0.038 Uiso 1 1 calc R . .
C40 C 0.0172(5) 0.2675(4) 0.2329(4) 0.0302(15) Uani 1 1 d . . .
C41 C -0.0194(4) 0.3381(4) 0.1655(3) 0.0222(13) Uani 1 1 d . . .
C42 C -0.0042(4) 0.3240(4) 0.0908(3) 0.0224(13) Uani 1 1 d . . .
H42 H -0.0268 0.3708 0.0444 0.027 Uiso 1 1 calc R . .
C43 C -0.0734(4) 0.4239(4) 0.1779(3) 0.0229(13) Uani 1 1 d . . .
H43 H -0.1328 0.4148 0.2268 0.027 Uiso 1 1 calc R . .
C44 C -0.1342(5) 0.4917(4) 0.1055(4) 0.0385(16) Uani 1 1 d . . .
H44A H -0.1883 0.4698 0.0933 0.058 Uiso 1 1 calc R . .
H44B H -0.0781 0.5060 0.0572 0.058 Uiso 1 1 calc R . .
H44C H -0.1744 0.5419 0.1204 0.058 Uiso 1 1 calc R . .
C45 C 0.0063(6) 0.2169(5) 0.3824(3) 0.0376(16) Uani 1 1 d . . .
H45A H 0.0862 0.1899 0.3913 0.045 Uiso 1 1 calc R . .
H45B H -0.0288 0.1741 0.3826 0.045 Uiso 1 1 calc R . .
C46 C -0.0585(5) 0.2546(5) 0.4514(4) 0.0314(15) Uani 1 1 d . . .
C47 C 0.1485(5) 0.0254(4) 0.2089(4) 0.0349(15) Uani 1 1 d . . .
H47A H 0.1921 0.0366 0.2413 0.042 Uiso 1 1 calc R . .
H47B H 0.1978 -0.0212 0.1898 0.042 Uiso 1 1 calc R . .
C48 C 0.0470(6) -0.0032(5) 0.2646(4) 0.0367(16) Uani 1 1 d . . .
C49 C 0.6477(14) 0.3395(13) 0.1796(13) 0.240(13) Uani 1 1 d . . .
H49A H 0.5880 0.3831 0.1964 0.360 Uiso 1 1 calc R . .
H49B H 0.6277 0.3322 0.1333 0.360 Uiso 1 1 calc R . .
H49C H 0.7194 0.3562 0.1632 0.360 Uiso 1 1 calc R . .
C50 C 0.7419(19) 0.1889(19) 0.247(4) 0.66(6) Uani 1 1 d . . .
H50A H 0.7350 0.1450 0.3007 0.986 Uiso 1 1 calc R . .
H50B H 0.8163 0.2009 0.2360 0.986 Uiso 1 1 calc R . .
H50C H 0.7337 0.1698 0.2048 0.986 Uiso 1 1 calc R . .
C53 C -0.3839(8) 0.4157(7) 0.4705(6) 0.079(3) Uani 1 1 d . . .
H53 H -0.3675 0.3664 0.5161 0.095 Uiso 1 1 calc R . .
C54 C -0.5516(9) 0.3714(9) 0.4641(9) 0.132(5) Uani 1 1 d . . .
H54A H -0.6113 0.3950 0.4290 0.198 Uiso 1 1 calc R . .
H54B H -0.5856 0.3669 0.5206 0.198 Uiso 1 1 calc R . .
H54C H -0.5100 0.3157 0.4614 0.198 Uiso 1 1 calc R . .
C55 C -0.4982(9) 0.4996(9) 0.3638(7) 0.128(6) Uani 1 1 d . . .
H55A H -0.5666 0.5010 0.3456 0.192 Uiso 1 1 calc R . .
H55B H -0.4344 0.4968 0.3201 0.192 Uiso 1 1 calc R . .
H55C H -0.5098 0.5505 0.3771 0.192 Uiso 1 1 calc R . .
N1 N -0.4740(6) 0.4262(6) 0.4361(5) 0.087(3) Uani 1 1 d . . .
N2 N 0.6593(8) 0.2599(8) 0.2484(6) 0.113(4) Uani 1 1 d . . .
O1 O 0.4760(4) 0.1556(3) 0.0733(3) 0.0373(11) Uani 1 1 d . . .
O2 O 0.6228(4) 0.0474(4) 0.1854(3) 0.0667(17) Uani 1 1 d . . .
O3 O 0.4851(5) -0.0123(4) 0.2667(4) 0.0751(18) Uani 1 1 d . . .
H3 H 0.5340 -0.0364 0.2985 0.113 Uiso 1 1 calc R . .
O4 O 0.3715(4) 0.3265(3) 0.2529(3) 0.0438(12) Uani 1 1 d . . .
O5 O 0.3283(5) 0.1466(4) 0.4304(3) 0.0715(17) Uani 1 1 d . . .
O6 O 0.5078(3) 0.2081(3) -0.1785(3) 0.0413(13) Uani 1 1 d . . .
O7 O 0.6823(4) 0.2091(4) -0.3693(3) 0.0573(15) Uani 1 1 d . . .
O8 O 0.7247(3) 0.1936(3) -0.2489(3) 0.0434(12) Uani 1 1 d . . .
O9 O 0.1322(3) 0.1543(3) -0.1244(2) 0.0356(11) Uani 1 1 d . . .
O10 O 0.0088(4) 0.1956(4) -0.3017(3) 0.0509(14) Uani 1 1 d . . .
O11 O -0.0459(5) 0.1322(5) -0.1699(3) 0.080(2) Uani 1 1 d . . .
O12 O 0.1240(4) 0.0983(3) 0.1389(2) 0.0333(10) Uani 1 1 d . . .
O13 O 0.0705(4) -0.0653(3) 0.3310(3) 0.0506(13) Uani 1 1 d . . .
O14 O -0.0520(4) 0.0341(4) 0.2460(4) 0.0701(17) Uani 1 1 d . . .
O15 O 0.0003(4) 0.2843(3) 0.3060(3) 0.0450(12) Uani 1 1 d . . .
O16 O -0.0541(4) 0.2031(3) 0.5233(3) 0.0542(14) Uani 1 1 d . . .
O17 O -0.1121(4) 0.3306(3) 0.4311(3) 0.0516(13) Uani 1 1 d . . .
O18 O -0.1349(3) 0.5125(3) 0.2931(3) 0.0373(11) Uani 1 1 d . . .
O19 O -0.1515(4) 0.5676(3) 0.4203(3) 0.0459(12) Uani 1 1 d . . .
O20 O -0.2645(4) 0.6934(4) 0.3592(3) 0.0571(14) Uani 1 1 d . . .
O21 O 0.2436(4) 0.5654(3) 0.2345(3) 0.0379(11) Uani 1 1 d . . .
O22 O 0.1875(5) 0.5304(3) 0.4062(3) 0.0539(14) Uani 1 1 d . . .
O23 O 0.1688(4) 0.6609(3) 0.3945(3) 0.0421(12) Uani 1 1 d . . .
O25 O -0.3192(4) 0.4634(4) 0.4493(3) 0.0561(14) Uani 1 1 d . . .
O24 O 0.4891(4) 0.1802(4) 0.3548(3) 0.0611(15) Uani 1 1 d . . .
O1W O 0.2479(4) 0.0214(4) 0.6907(3) 0.0657(17) Uani 1 1 d . . .
O2W O 0.1905(5) 0.2150(4) 0.5728(3) 0.0701(17) Uani 1 1 d . . .
O3W O 0.1398(4) 0.0615(4) 0.5481(3) 0.0617(15) Uani 1 1 d . . .
O4W O 0.3926(5) -0.0325(4) 0.5431(4) 0.084(2) Uani 1 1 d . . .
O5W O 0.4388(6) 0.1076(6) 0.5912(4) 0.115(3) Uani 1 1 d . . .
O6W O 0.0443(4) 0.4048(4) 0.4701(3) 0.0618(15) Uani 1 1 d . . .
O7W O 0.7109(11) 0.2990(15) 0.3563(11) 0.317(11) Uani 1 1 d . . .
O8W O 0.0636(18) -0.0359(13) -0.0802(9) 0.298(10) Uani 1 1 d . . .
O9W O 0.1472(12) -0.0537(9) 0.4727(7) 0.200(6) Uani 1 1 d . . .
O10W O 0.6340(11) 0.1775(8) -0.4916(6) 0.182(5) Uani 1 1 d . . .
O11W O 0.2752(7) 0.0441(6) 0.3573(5) 0.122(3) Uani 1 1 d . . .
O12W O 0.227(2) -0.0874(16) -0.0061(19) 0.373(16) Uani 1 1 d . . .
O13W O 0.2787(13) -0.0434(10) 0.0237(9) 0.214(6) Uani 1 1 d . . .
O14W O 0.2491(12) -0.1858(13) 0.0439(19) 0.370(16) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn1 O10 2.098(4) 1_655 ?
Mn1 O16 2.109(5) 1_654 ?
Mn1 O13 2.143(5) 2_655 ?
Mn1 O23 2.172(5) 2_665 ?
Mn1 O8 2.235(4) . ?
Mn1 O7 2.331(4) . ?
Mn1 C32 2.620(6) . ?
Mn2 O17 2.081(5) . ?
Mn2 O19 2.115(5) . ?
Mn2 O25 2.158(5) . ?
Mn2 O6W 2.198(5) . ?
Mn2 O23 2.336(5) 2_566 ?
Mn2 O22 2.354(5) 2_566 ?
Mn3 O5 2.110(5) . ?
Mn3 O5W 2.147(6) . ?
Mn3 O3W 2.150(5) . ?
Mn3 O1W 2.154(5) . ?
Mn3 O2W 2.192(6) . ?
Mn3 O4W 2.223(7) . ?
C1 C2 1.378(8) . ?
C1 C6 1.382(8) . ?
C1 H1 0.9300 . ?
C2 O21 1.373(6) . ?
C2 C3 1.375(8) . ?
C3 C4 1.368(7) . ?
C3 C11 1.513(7) . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(8) . ?
C5 C43 1.508(7) . ?
C6 O18 1.384(6) . ?
C7 O21 1.406(7) . ?
C7 C8 1.518(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O22 1.208(8) . ?
C8 O23 1.253(8) . ?
C9 O18 1.389(8) . ?
C9 C10 1.510(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O20 1.234(8) . ?
C10 O19 1.256(8) . ?
C11 C13 1.501(8) . ?
C11 C12 1.531(8) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.381(8) . ?
C13 C18 1.390(8) . ?
C14 O4 1.370(7) . ?
C14 C15 1.382(9) . ?
C15 C16 1.396(8) . ?
C15 H15 0.9300 . ?
C16 O1 1.355(7) . ?
C16 C17 1.392(8) . ?
C17 C18 1.379(8) . ?
C17 C23 1.503(8) . ?
C18 H18 0.9300 . ?
C19 O1 1.415(8) . ?
C19 C20 1.504(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O2 1.218(8) . ?
C20 O3 1.245(8) . ?
C21 O4 1.417(8) . ?
C21 C22 1.485(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O24 1.226(8) . ?
C22 O5 1.263(8) . ?
C23 C25 1.519(7) . ?
C23 C24 1.522(9) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.386(7) . ?
C25 C30 1.392(8) . ?
C26 C27 1.389(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(8) . ?
C27 C35 1.517(7) . ?
C28 O9 1.378(6) . ?
C28 C29 1.385(7) . ?
C29 C30 1.357(7) . ?
C29 H29 0.9300 . ?
C30 O6 1.369(6) . ?
C31 O6 1.407(7) . ?
C31 C32 1.490(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O8 1.248(8) . ?
C32 O7 1.262(8) . ?
C33 O9 1.408(7) . ?
C33 C34 1.503(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O11 1.205(8) . ?
C34 O10 1.253(8) . ?
C35 C37 1.512(7) . ?
C35 C36 1.516(8) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.386(8) . ?
C37 C38 1.403(8) . ?
C38 O12 1.362(7) . ?
C38 C39 1.369(8) . ?
C39 C40 1.396(9) . ?
C39 H39 0.9300 . ?
C40 O15 1.372(7) . ?
C40 C41 1.383(8) . ?
C41 C42 1.378(8) . ?
C41 C43 1.512(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.525(8) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O15 1.405(7) . ?
C45 C46 1.530(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O17 1.235(8) . ?
C46 O16 1.239(7) . ?
C47 O12 1.400(7) . ?
C47 C48 1.482(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O14 1.243(8) . ?
C48 O13 1.271(8) . ?
C49 N2 1.445(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N2 1.34(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 O25 1.225(10) . ?
C53 N1 1.315(11) . ?
C53 H53 0.9300 . ?
C54 N1 1.433(12) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N1 1.428(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O3 H3 0.8200 . ?
O10 Mn1 2.098(4) 1_455 ?
O13 Mn1 2.143(5) 2_655 ?
O16 Mn1 2.109(5) 1_456 ?
O22 Mn2 2.354(5) 2_566 ?
O23 Mn1 2.172(5) 2_665 ?
O23 Mn2 2.336(5) 2_566 ?
O12W O13W 1.421(19) . ?
O12W O14W 1.57(3) . ?

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
O10 Mn1 O16 102.4(2) 1_655 1_654 ?
O10 Mn1 O13 89.2(2) 1_655 2_655 ?
O16 Mn1 O13 81.5(2) 1_654 2_655 ?
O10 Mn1 O23 88.47(19) 1_655 2_665 ?
O16 Mn1 O23 90.36(19) 1_654 2_665 ?
O13 Mn1 O23 170.89(18) 2_655 2_665 ?
O10 Mn1 O8 103.49(18) 1_655 . ?
O16 Mn1 O8 154.02(18) 1_654 . ?
O13 Mn1 O8 96.22(19) 2_655 . ?
O23 Mn1 O8 92.89(18) 2_665 . ?
O10 Mn1 O7 160.49(19) 1_655 . ?
O16 Mn1 O7 97.09(19) 1_654 . ?
O13 Mn1 O7 95.2(2) 2_655 . ?
O23 Mn1 O7 89.86(19) 2_665 . ?
O8 Mn1 O7 57.18(16) . . ?
O10 Mn1 C32 131.9(2) 1_655 . ?
O16 Mn1 C32 125.8(2) 1_654 . ?
O13 Mn1 C32 96.2(2) 2_655 . ?
O23 Mn1 C32 91.9(2) 2_665 . ?
O8 Mn1 C32 28.39(18) . . ?
O7 Mn1 C32 28.80(18) . . ?
O17 Mn2 O19 140.09(19) . . ?
O17 Mn2 O25 86.7(2) . . ?
O19 Mn2 O25 88.8(2) . . ?
O17 Mn2 O6W 87.1(2) . . ?
O19 Mn2 O6W 91.1(2) . . ?
O25 Mn2 O6W 170.2(2) . . ?
O17 Mn2 O23 85.83(18) . 2_566 ?
O19 Mn2 O23 134.08(17) . 2_566 ?
O25 Mn2 O23 95.09(18) . 2_566 ?
O6W Mn2 O23 92.00(18) . 2_566 ?
O17 Mn2 O22 140.33(19) . 2_566 ?
O19 Mn2 O22 79.58(18) . 2_566 ?
O25 Mn2 O22 96.18(19) . 2_566 ?
O6W Mn2 O22 93.48(19) . 2_566 ?
O23 Mn2 O22 54.50(17) 2_566 2_566 ?
O5 Mn3 O5W 96.1(2) . . ?
O5 Mn3 O3W 91.8(2) . . ?
O5W Mn3 O3W 171.8(2) . . ?
O5 Mn3 O1W 172.9(2) . . ?
O5W Mn3 O1W 88.8(2) . . ?
O3W Mn3 O1W 83.14(19) . . ?
O5 Mn3 O2W 91.4(2) . . ?
O5W Mn3 O2W 89.9(3) . . ?
O3W Mn3 O2W 92.2(2) . . ?
O1W Mn3 O2W 93.8(2) . . ?
O5 Mn3 O4W 86.3(2) . . ?
O5W Mn3 O4W 90.6(3) . . ?
O3W Mn3 O4W 87.7(2) . . ?
O1W Mn3 O4W 88.5(2) . . ?
O2W Mn3 O4W 177.7(2) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
O21 C2 C3 115.2(5) . . ?
O21 C2 C1 123.5(5) . . ?
C3 C2 C1 121.4(5) . . ?
C4 C3 C2 116.7(5) . . ?
C4 C3 C11 121.8(5) . . ?
C2 C3 C11 121.4(5) . . ?
C3 C4 C5 124.9(6) . . ?
C3 C4 H4 117.5 . . ?
C5 C4 H4 117.5 . . ?
C4 C5 C6 116.3(5) . . ?
C4 C5 C43 122.5(5) . . ?
C6 C5 C43 121.1(5) . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 O18 118.2(5) . . ?
C1 C6 O18 120.5(5) . . ?
O21 C7 C8 115.0(6) . . ?
O21 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
O21 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O22 C8 O23 121.5(6) . . ?
O22 C8 C7 122.6(7) . . ?
O23 C8 C7 116.0(6) . . ?
O18 C9 C10 114.8(6) . . ?
O18 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
O18 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
O20 C10 O19 125.8(7) . . ?
O20 C10 C9 116.4(6) . . ?
O19 C10 C9 117.8(6) . . ?
C13 C11 C3 111.6(4) . . ?
C13 C11 C12 114.7(5) . . ?
C3 C11 C12 109.8(5) . . ?
C13 C11 H11 106.7 . . ?
C3 C11 H11 106.7 . . ?
C12 C11 H11 106.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 116.5(6) . . ?
C14 C13 C11 119.4(5) . . ?
C18 C13 C11 124.1(5) . . ?
O4 C14 C13 116.1(6) . . ?
O4 C14 C15 121.8(6) . . ?
C13 C14 C15 122.0(5) . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
O1 C16 C17 116.7(5) . . ?
O1 C16 C15 122.8(6) . . ?
C17 C16 C15 120.5(6) . . ?
C18 C17 C16 117.3(5) . . ?
C18 C17 C23 124.6(6) . . ?
C16 C17 C23 118.1(6) . . ?
C17 C18 C13 124.1(6) . . ?
C17 C18 H18 117.9 . . ?
C13 C18 H18 117.9 . . ?
O1 C19 C20 114.0(5) . . ?
O1 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
O1 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O2 C20 O3 125.6(7) . . ?
O2 C20 C19 120.4(6) . . ?
O3 C20 C19 114.0(7) . . ?
O4 C21 C22 113.7(6) . . ?
O4 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
O4 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O24 C22 O5 125.3(7) . . ?
O24 C22 C21 120.7(7) . . ?
O5 C22 C21 113.9(7) . . ?
C17 C23 C25 112.8(4) . . ?
C17 C23 C24 113.3(5) . . ?
C25 C23 C24 110.7(5) . . ?
C17 C23 H23 106.5 . . ?
C25 C23 H23 106.5 . . ?
C24 C23 H23 106.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 116.8(5) . . ?
C26 C25 C23 123.2(5) . . ?
C30 C25 C23 120.0(5) . . ?
C25 C26 C27 123.2(5) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C28 C27 C26 117.2(5) . . ?
C28 C27 C35 120.1(5) . . ?
C26 C27 C35 122.6(5) . . ?
C27 C28 O9 117.6(5) . . ?
C27 C28 C29 121.2(5) . . ?
O9 C28 C29 121.1(5) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 O6 123.2(5) . . ?
C29 C30 C25 121.5(5) . . ?
O6 C30 C25 115.3(5) . . ?
O6 C31 C32 109.0(5) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O8 C32 O7 121.1(5) . . ?
O8 C32 C31 121.7(6) . . ?
O7 C32 C31 117.1(6) . . ?
O8 C32 Mn1 58.4(3) . . ?
O7 C32 Mn1 62.8(3) . . ?
C31 C32 Mn1 178.2(5) . . ?
O9 C33 C34 111.9(5) . . ?
O9 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
O9 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O11 C34 O10 125.5(6) . . ?
O11 C34 C33 119.9(7) . . ?
O10 C34 C33 114.6(6) . . ?
C37 C35 C36 112.7(5) . . ?
C37 C35 C27 113.4(4) . . ?
C36 C35 C27 109.9(4) . . ?
C37 C35 H35 106.8 . . ?
C36 C35 H35 106.8 . . ?
C27 C35 H35 106.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 117.0(5) . . ?
C42 C37 C35 122.9(5) . . ?
C38 C37 C35 120.1(5) . . ?
O12 C38 C39 123.2(6) . . ?
O12 C38 C37 115.7(5) . . ?
C39 C38 C37 121.1(6) . . ?
C38 C39 C40 119.0(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
O15 C40 C41 114.4(6) . . ?
O15 C40 C39 123.3(6) . . ?
C41 C40 C39 122.3(5) . . ?
C42 C41 C40 116.3(6) . . ?
C42 C41 C43 124.6(5) . . ?
C40 C41 C43 119.1(5) . . ?
C41 C42 C37 124.2(5) . . ?
C41 C42 H42 117.9 . . ?
C37 C42 H42 117.9 . . ?
C5 C43 C41 112.8(4) . . ?
C5 C43 C44 109.7(5) . . ?
C41 C43 C44 113.9(5) . . ?
C5 C43 H43 106.6 . . ?
C41 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O15 C45 C46 107.6(6) . . ?
O15 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O15 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
O17 C46 O16 126.6(6) . . ?
O17 C46 C45 118.5(6) . . ?
O16 C46 C45 114.9(6) . . ?
O12 C47 C48 115.7(5) . . ?
O12 C47 H47A 108.4 . . ?
C48 C47 H47A 108.4 . . ?
O12 C47 H47B 108.4 . . ?
C48 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
O14 C48 O13 124.9(6) . . ?
O14 C48 C47 120.4(6) . . ?
O13 C48 C47 114.6(6) . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O25 C53 N1 127.5(10) . . ?
O25 C53 H53 116.3 . . ?
N1 C53 H53 116.3 . . ?
N1 C54 H54A 109.5 . . ?
N1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 N1 C55 117.4(9) . . ?
C53 N1 C54 126.6(10) . . ?
C55 N1 C54 116.0(9) . . ?
C50 N2 C49 124(2) . . ?
C16 O1 C19 116.8(5) . . ?
C20 O3 H3 109.5 . . ?
C14 O4 C21 116.7(5) . . ?
C22 O5 Mn3 146.4(5) . . ?
C30 O6 C31 117.7(4) . . ?
C32 O7 Mn1 88.4(4) . . ?
C32 O8 Mn1 93.2(4) . . ?
C28 O9 C33 115.2(4) . . ?
C34 O10 Mn1 127.1(4) . 1_455 ?
C38 O12 C47 118.0(5) . . ?
C48 O13 Mn1 131.5(4) . 2_655 ?
C40 O15 C45 120.1(5) . . ?
C46 O16 Mn1 137.8(5) . 1_456 ?
C46 O17 Mn2 138.1(4) . . ?
C6 O18 C9 116.9(5) . . ?
C10 O19 Mn2 126.1(4) . . ?
C2 O21 C7 118.6(5) . . ?
C8 O22 Mn2 92.1(4) . 2_566 ?
C8 O23 Mn1 138.4(4) . 2_665 ?
C8 O23 Mn2 91.8(4) . 2_566 ?
Mn1 O23 Mn2 128.2(2) 2_665 2_566 ?
C53 O25 Mn2 129.5(6) . . ?
O13W O12W O14W 113.3(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
C6 C1 C2 O21 179.6(5) . . . . ?
C6 C1 C2 C3 0.4(9) . . . . ?
O21 C2 C3 C4 -179.8(5) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
O21 C2 C3 C11 -1.6(8) . . . . ?
C1 C2 C3 C11 177.7(6) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C11 C3 C4 C5 -177.6(6) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C3 C4 C5 C43 175.2(5) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C43 C5 C6 C1 -175.4(5) . . . . ?
C4 C5 C6 O18 -177.9(5) . . . . ?
C43 C5 C6 O18 6.3(8) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
C2 C1 C6 O18 177.9(5) . . . . ?
O21 C7 C8 O22 -10.5(8) . . . . ?
O21 C7 C8 O23 169.5(5) . . . . ?
O18 C9 C10 O20 -179.2(5) . . . . ?
O18 C9 C10 O19 -0.4(8) . . . . ?
C4 C3 C11 C13 -33.8(7) . . . . ?
C2 C3 C11 C13 148.1(6) . . . . ?
C4 C3 C11 C12 94.6(7) . . . . ?
C2 C3 C11 C12 -83.6(7) . . . . ?
C3 C11 C13 C14 -64.7(6) . . . . ?
C12 C11 C13 C14 169.7(5) . . . . ?
C3 C11 C13 C18 113.1(6) . . . . ?
C12 C11 C13 C18 -12.6(7) . . . . ?
C18 C13 C14 O4 174.9(4) . . . . ?
C11 C13 C14 O4 -7.1(7) . . . . ?
C18 C13 C14 C15 -2.4(8) . . . . ?
C11 C13 C14 C15 175.5(5) . . . . ?
O4 C14 C15 C16 -175.4(5) . . . . ?
C13 C14 C15 C16 1.8(8) . . . . ?
C14 C15 C16 O1 178.9(5) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
O1 C16 C17 C18 -179.6(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
O1 C16 C17 C23 0.4(7) . . . . ?
C15 C16 C17 C23 179.6(5) . . . . ?
C16 C17 C18 C13 -0.4(7) . . . . ?
C23 C17 C18 C13 179.7(5) . . . . ?
C14 C13 C18 C17 1.7(7) . . . . ?
C11 C13 C18 C17 -176.1(5) . . . . ?
O1 C19 C20 O2 -16.0(10) . . . . ?
O1 C19 C20 O3 164.6(7) . . . . ?
O4 C21 C22 O24 0.5(10) . . . . ?
O4 C21 C22 O5 -178.6(6) . . . . ?
C18 C17 C23 C25 -113.5(6) . . . . ?
C16 C17 C23 C25 66.6(7) . . . . ?
C18 C17 C23 C24 13.2(7) . . . . ?
C16 C17 C23 C24 -166.7(5) . . . . ?
C17 C23 C25 C26 23.1(8) . . . . ?
C24 C23 C25 C26 -104.9(6) . . . . ?
C17 C23 C25 C30 -157.4(6) . . . . ?
C24 C23 C25 C30 74.5(7) . . . . ?
C30 C25 C26 C27 -1.6(9) . . . . ?
C23 C25 C26 C27 177.9(6) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C25 C26 C27 C35 -176.9(5) . . . . ?
C26 C27 C28 O9 -178.6(5) . . . . ?
C35 C27 C28 O9 -2.7(8) . . . . ?
C26 C27 C28 C29 3.6(9) . . . . ?
C35 C27 C28 C29 179.5(6) . . . . ?
C27 C28 C29 C30 -3.5(10) . . . . ?
O9 C28 C29 C30 178.9(6) . . . . ?
C28 C29 C30 O6 179.7(6) . . . . ?
C28 C29 C30 C25 0.6(10) . . . . ?
C26 C25 C30 C29 1.8(9) . . . . ?
C23 C25 C30 C29 -177.7(6) . . . . ?
C26 C25 C30 O6 -177.3(5) . . . . ?
C23 C25 C30 O6 3.2(9) . . . . ?
O6 C31 C32 O8 14.7(10) . . . . ?
O6 C31 C32 O7 -166.2(7) . . . . ?
O6 C31 C32 Mn1 108(16) . . . . ?
O10 Mn1 C32 O8 -3.0(6) 1_655 . . . ?
O16 Mn1 C32 O8 175.6(4) 1_654 . . . ?
O13 Mn1 C32 O8 91.6(4) 2_655 . . . ?
O23 Mn1 C32 O8 -92.6(4) 2_665 . . . ?
O7 Mn1 C32 O8 -178.9(7) . . . . ?
O10 Mn1 C32 O7 175.9(4) 1_655 . . . ?
O16 Mn1 C32 O7 -5.5(6) 1_654 . . . ?
O13 Mn1 C32 O7 -89.5(5) 2_655 . . . ?
O23 Mn1 C32 O7 86.3(4) 2_665 . . . ?
O8 Mn1 C32 O7 178.9(7) . . . . ?
O10 Mn1 C32 C31 -97(16) 1_655 . . . ?
O16 Mn1 C32 C31 81(16) 1_654 . . . ?
O13 Mn1 C32 C31 -3(16) 2_655 . . . ?
O23 Mn1 C32 C31 173(100) 2_665 . . . ?
O8 Mn1 C32 C31 -94(16) . . . . ?
O7 Mn1 C32 C31 87(16) . . . . ?
O9 C33 C34 O11 -21.2(11) . . . . ?
O9 C33 C34 O10 160.3(7) . . . . ?
C28 C27 C35 C37 160.8(6) . . . . ?
C26 C27 C35 C37 -23.5(8) . . . . ?
C28 C27 C35 C36 -72.0(7) . . . . ?
C26 C27 C35 C36 103.7(6) . . . . ?
C36 C35 C37 C42 -24.1(7) . . . . ?
C27 C35 C37 C42 101.7(6) . . . . ?
C36 C35 C37 C38 155.4(5) . . . . ?
C27 C35 C37 C38 -78.8(6) . . . . ?
C42 C37 C38 O12 -179.9(4) . . . . ?
C35 C37 C38 O12 0.6(7) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
C35 C37 C38 C39 -179.9(5) . . . . ?
O12 C38 C39 C40 -178.9(5) . . . . ?
C37 C38 C39 C40 1.7(8) . . . . ?
C38 C39 C40 O15 178.5(5) . . . . ?
C38 C39 C40 C41 -1.7(8) . . . . ?
O15 C40 C41 C42 -179.9(5) . . . . ?
C39 C40 C41 C42 0.3(8) . . . . ?
O15 C40 C41 C43 -0.4(7) . . . . ?
C39 C40 C41 C43 179.7(5) . . . . ?
C40 C41 C42 C37 1.2(7) . . . . ?
C43 C41 C42 C37 -178.3(5) . . . . ?
C38 C37 C42 C41 -1.1(7) . . . . ?
C35 C37 C42 C41 178.4(5) . . . . ?
C4 C5 C43 C41 39.3(7) . . . . ?
C6 C5 C43 C41 -145.3(6) . . . . ?
C4 C5 C43 C44 -88.9(7) . . . . ?
C6 C5 C43 C44 86.5(6) . . . . ?
C42 C41 C43 C5 -113.5(5) . . . . ?
C40 C41 C43 C5 67.1(6) . . . . ?
C42 C41 C43 C44 12.5(7) . . . . ?
C40 C41 C43 C44 -166.9(5) . . . . ?
O15 C45 C46 O17 6.7(8) . . . . ?
O15 C45 C46 O16 -175.6(5) . . . . ?
O12 C47 C48 O14 3.7(9) . . . . ?
O12 C47 C48 O13 -174.7(6) . . . . ?
O25 C53 N1 C55 2.6(17) . . . . ?
O25 C53 N1 C54 -177.1(11) . . . . ?
C17 C16 O1 C19 -152.7(5) . . . . ?
C15 C16 O1 C19 28.1(7) . . . . ?
C20 C19 O1 C16 -88.2(7) . . . . ?
C13 C14 O4 C21 136.4(6) . . . . ?
C15 C14 O4 C21 -46.3(8) . . . . ?
C22 C21 O4 C14 96.2(7) . . . . ?
O24 C22 O5 Mn3 64.9(15) . . . . ?
C21 C22 O5 Mn3 -116.0(10) . . . . ?
O5W Mn3 O5 C22 -19.5(11) . . . . ?
O3W Mn3 O5 C22 162.7(11) . . . . ?
O1W Mn3 O5 C22 -152.8(15) . . . . ?
O2W Mn3 O5 C22 70.5(11) . . . . ?
O4W Mn3 O5 C22 -109.7(11) . . . . ?
C29 C30 O6 C31 24.2(9) . . . . ?
C25 C30 O6 C31 -156.7(6) . . . . ?
C32 C31 O6 C30 175.6(6) . . . . ?
O8 C32 O7 Mn1 1.1(7) . . . . ?
C31 C32 O7 Mn1 -178.0(6) . . . . ?
O10 Mn1 O7 C32 -9.1(9) 1_655 . . . ?
O16 Mn1 O7 C32 175.5(5) 1_654 . . . ?
O13 Mn1 O7 C32 93.4(5) 2_655 . . . ?
O23 Mn1 O7 C32 -94.2(5) 2_665 . . . ?
O8 Mn1 O7 C32 -0.6(4) . . . . ?
O7 C32 O8 Mn1 -1.2(8) . . . . ?
C31 C32 O8 Mn1 177.9(6) . . . . ?
O10 Mn1 O8 C32 177.7(4) 1_655 . . . ?
O16 Mn1 O8 C32 -8.2(7) 1_654 . . . ?
O13 Mn1 O8 C32 -91.6(4) 2_655 . . . ?
O23 Mn1 O8 C32 88.6(4) 2_665 . . . ?
O7 Mn1 O8 C32 0.6(4) . . . . ?
C27 C28 O9 C33 144.4(6) . . . . ?
C29 C28 O9 C33 -37.9(8) . . . . ?
C34 C33 O9 C28 -155.4(6) . . . . ?
O11 C34 O10 Mn1 -2.9(12) . . . 1_455 ?
C33 C34 O10 Mn1 175.4(5) . . . 1_455 ?
C39 C38 O12 C47 7.8(8) . . . . ?
C37 C38 O12 C47 -172.8(5) . . . . ?
C48 C47 O12 C38 72.5(7) . . . . ?
O14 C48 O13 Mn1 100.4(8) . . . 2_655 ?
C47 C48 O13 Mn1 -81.3(7) . . . 2_655 ?
C41 C40 O15 C45 164.3(5) . . . . ?
C39 C40 O15 C45 -15.9(8) . . . . ?
C46 C45 O15 C40 -159.1(5) . . . . ?
O17 C46 O16 Mn1 5.5(11) . . . 1_456 ?
C45 C46 O16 Mn1 -171.9(5) . . . 1_456 ?
O16 C46 O17 Mn2 42.4(10) . . . . ?
C45 C46 O17 Mn2 -140.2(5) . . . . ?
O19 Mn2 O17 C46 137.5(6) . . . . ?
O25 Mn2 O17 C46 -138.3(7) . . . . ?
O6W Mn2 O17 C46 49.2(7) . . . . ?
O23 Mn2 O17 C46 -43.0(7) 2_566 . . . ?
O22 Mn2 O17 C46 -42.7(8) 2_566 . . . ?
C5 C6 O18 C9 -128.2(6) . . . . ?
C1 C6 O18 C9 53.5(7) . . . . ?
C10 C9 O18 C6 -98.3(6) . . . . ?
O20 C10 O19 Mn2 137.5(6) . . . . ?
C9 C10 O19 Mn2 -41.2(8) . . . . ?
O17 Mn2 O19 C10 48.0(6) . . . . ?
O25 Mn2 O19 C10 -35.4(5) . . . . ?
O6W Mn2 O19 C10 134.8(5) . . . . ?
O23 Mn2 O19 C10 -131.4(5) 2_566 . . . ?
O22 Mn2 O19 C10 -131.9(5) 2_566 . . . ?
C3 C2 O21 C7 161.9(5) . . . . ?
C1 C2 O21 C7 -17.3(9) . . . . ?
C8 C7 O21 C2 85.1(6) . . . . ?
O23 C8 O22 Mn2 2.4(6) . . . 2_566 ?
C7 C8 O22 Mn2 -177.6(5) . . . 2_566 ?
O22 C8 O23 Mn1 -167.8(5) . . . 2_665 ?
C7 C8 O23 Mn1 12.1(9) . . . 2_665 ?
O22 C8 O23 Mn2 -2.4(6) . . . 2_566 ?
C7 C8 O23 Mn2 177.6(4) . . . 2_566 ?
N1 C53 O25 Mn2 -156.3(8) . . . . ?
O17 Mn2 O25 C53 46.9(8) . . . . ?
O19 Mn2 O25 C53 -172.8(8) . . . . ?
O6W Mn2 O25 C53 97.4(15) . . . . ?
O23 Mn2 O25 C53 -38.6(8) 2_566 . . . ?
O22 Mn2 O25 C53 -93.4(8) 2_566 . . . ?

_diffrn_measured_fraction_theta_max 0.825
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.098

#=========================END

_database_code_depnum_ccdc_archive 'CCDC 1011129'
