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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_Complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H240 N96 O140 S8 Zn8'
_chemical_formula_weight         7200.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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-3   '

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

_cell_length_a                   26.799(3)
_cell_length_b                   26.799(3)
_cell_length_c                   15.7884(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9819.5(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.85

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3696
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101126
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         23.91
_reflns_number_total             10157
_reflns_number_gt                8005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY 3.1'
_computing_publication_material  'ORTEP 3V.2'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.004 2180 831 ' '
2 0.211 0.596 0.688 11 1 ' '
3 0.385 0.789 0.688 11 1 ' '
4 0.404 0.615 0.688 11 1 ' '
5 0.596 0.385 0.312 11 1 ' '
6 0.615 0.211 0.312 11 1 ' '
7 0.789 0.404 0.312 11 1 ' '
_platon_squeeze_details          
;
The unit cell contains disordered water and methanol molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10157
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2759
_refine_ls_wR_factor_gt          0.2638
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41701(3) 0.32052(2) 0.32789(3) 0.0302(2) Uani 1 1 d . . .
S2 S 0.66383(6) 0.54787(6) 0.14831(8) 0.0398(4) Uani 1 1 d . . .
Zn2 Zn 0.6667 0.3333 0.04641(6) 0.0304(3) Uani 1 3 d S . .
S1 S 0.6667 0.3333 0.43640(15) 0.0415(6) Uani 1 3 d S . .
O9 O 0.48208(15) 0.31788(15) 0.2531(2) 0.0363(8) Uani 1 1 d . . .
O10 O 0.34869(15) 0.31693(15) 0.4121(2) 0.0355(8) Uani 1 1 d . . .
O16 O 0.42150(17) 0.33121(17) -0.3220(2) 0.0460(10) Uani 1 1 d . . .
O12 O 0.48725(17) 0.16087(17) 0.6249(2) 0.0477(10) Uani 1 1 d . . .
O18 O 0.38963(17) 0.27796(19) -0.0457(2) 0.0528(11) Uani 1 1 d . . .
O17 O 0.23887(19) 0.22487(19) -0.2237(3) 0.0551(11) Uani 1 1 d . . .
O15 O 0.49419(16) 0.40626(17) 0.0119(2) 0.0431(9) Uani 1 1 d . . .
O14 O 0.2384(2) 0.07789(19) 0.0509(3) 0.0625(13) Uani 1 1 d . . .
O2 O 0.63653(19) 0.50607(17) 0.2181(2) 0.0523(11) Uani 1 1 d . . .
O4 O 0.66062(16) 0.60019(16) 0.1675(2) 0.0421(9) Uani 1 1 d . . .
O1 O 0.63441(17) 0.52380(16) 0.0681(2) 0.0448(10) Uani 1 1 d . . .
O3 O 0.72441(18) 0.56249(18) 0.1418(2) 0.0505(10) Uani 1 1 d . . .
O5 O 0.7016(2) 0.3094(2) 0.4035(3) 0.0681(13) Uani 1 1 d . . .
O6 O 0.6667 0.3333 0.5260(5) 0.063(2) Uani 1 3 d S . .
O11 O 0.55488(15) 0.29049(16) 0.7616(2) 0.0385(9) Uani 1 1 d . . .
N8 N 0.34778(19) 0.25687(18) 0.2509(2) 0.0325(10) Uani 1 1 d . . .
N11 N 0.41339(18) 0.38374(17) 0.2460(2) 0.0285(9) Uani 1 1 d . . .
N7 N 0.47835(17) 0.38882(17) 0.4073(2) 0.0289(9) Uani 1 1 d . . .
N6 N 0.41476(17) 0.25387(17) 0.4063(2) 0.0306(10) Uani 1 1 d . . .
N3 N 0.63161(18) 0.27581(17) 0.7611(2) 0.0304(9) Uani 1 1 d . . .
N2 N 0.60409(19) 0.53135(18) 0.3773(2) 0.0348(10) Uani 1 1 d . . .
H2 H 0.6098 0.5253 0.3257 0.042 Uiso 1 1 calc R . .
N13 N 0.45274(19) 0.4163(2) -0.1073(2) 0.0387(11) Uani 1 1 d . . .
H13 H 0.4282 0.4249 -0.1274 0.046 Uiso 1 1 calc R . .
N4 N 0.5822(2) 0.21705(19) 0.5990(2) 0.0359(10) Uani 1 1 d . . .
H4 H 0.6084 0.2442 0.5688 0.043 Uiso 1 1 calc R . .
N14 N 0.31443(19) 0.25147(19) -0.1326(3) 0.0394(11) Uani 1 1 d . . .
N5 N 0.51651(19) 0.2264(2) 0.5178(2) 0.0380(11) Uani 1 1 d . . .
H5 H 0.5463 0.2526 0.4917 0.046 Uiso 1 1 calc R . .
N15 N 0.3291(2) 0.27642(19) -0.2766(3) 0.0398(11) Uani 1 1 d . . .
N10 N 0.3073(2) 0.0518(2) 0.0556(3) 0.0513(13) Uani 1 1 d . . .
H10A H 0.3421 0.0615 0.0695 0.062 Uiso 1 1 calc R . .
N12 N 0.41700(19) 0.42009(19) 0.0210(2) 0.0354(10) Uani 1 1 d . . .
H12 H 0.3930 0.4250 -0.0088 0.043 Uiso 1 1 calc R . .
N9 N 0.3198(2) 0.1292(2) 0.1316(3) 0.0467(12) Uani 1 1 d . . .
H9A H 0.3520 0.1317 0.1449 0.056 Uiso 1 1 calc R . .
N1 N 0.6738(2) 0.62396(18) 0.3499(2) 0.0383(11) Uani 1 1 d . . .
H1 H 0.6710 0.6126 0.2983 0.046 Uiso 1 1 calc R . .
N16 N 0.40761(18) 0.3058(2) -0.1844(3) 0.0341(10) Uani 1 1 d . . .
C24 C 0.4630(2) 0.2161(2) 0.4899(3) 0.0344(12) Uani 1 1 d . . .
C15 C 0.5601(2) 0.4841(2) 0.4208(3) 0.0284(11) Uani 1 1 d . . .
C25 C 0.4623(2) 0.2577(2) 0.4366(3) 0.0336(12) Uani 1 1 d . . .
H25 H 0.4973 0.2896 0.4219 0.040 Uiso 1 1 calc R . .
C19 C 0.6391(2) 0.5862(2) 0.4079(3) 0.0322(12) Uani 1 1 d . . .
C18 C 0.4715(2) 0.3861(2) 0.4912(3) 0.0304(11) Uani 1 1 d . . .
H18 H 0.4419 0.3527 0.5155 0.037 Uiso 1 1 calc R . .
C26 C 0.5262(2) 0.1987(2) 0.5829(3) 0.0352(12) Uani 1 1 d . . .
C14 C 0.5222(2) 0.4373(2) 0.3746(3) 0.0298(11) Uani 1 1 d . . .
H14 H 0.5270 0.4391 0.3162 0.036 Uiso 1 1 calc R . .
C29 C 0.6058(2) 0.3103(2) 0.7617(3) 0.0283(11) Uani 1 1 d . . .
C23 C 0.4108(3) 0.1691(2) 0.5112(3) 0.0434(14) Uani 1 1 d . . .
H23 H 0.4091 0.1401 0.5457 0.052 Uiso 1 1 calc R . .
C21 C 0.3644(2) 0.2084(2) 0.4284(3) 0.0393(13) Uani 1 1 d . . .
H21 H 0.3306 0.2055 0.4078 0.047 Uiso 1 1 calc R . .
C28 C 0.5939(2) 0.2129(2) 0.7541(3) 0.0325(12) Uani 1 1 d . . .
H28A H 0.5543 0.2029 0.7646 0.039 Uiso 1 1 calc R . .
H28B H 0.6047 0.1939 0.7966 0.039 Uiso 1 1 calc R . .
C16 C 0.5522(2) 0.4810(2) 0.5094(3) 0.0326(12) Uani 1 1 d . . .
H16 H 0.5769 0.5116 0.5440 0.039 Uiso 1 1 calc R . .
C17 C 0.5077(2) 0.4322(2) 0.5434(3) 0.0303(11) Uani 1 1 d . . .
H17 H 0.5014 0.4296 0.6015 0.036 Uiso 1 1 calc R . .
C20 C 0.7158(3) 0.6828(2) 0.3697(3) 0.0424(14) Uani 1 1 d . . .
H20A H 0.7487 0.6950 0.3326 0.051 Uiso 1 1 calc R . .
H20B H 0.7290 0.6844 0.4274 0.051 Uiso 1 1 calc R . .
C27 C 0.5984(3) 0.1916(2) 0.6663(3) 0.0394(13) Uani 1 1 d . . .
H27A H 0.6378 0.2004 0.6572 0.047 Uiso 1 1 calc R . .
H27B H 0.5739 0.1501 0.6642 0.047 Uiso 1 1 calc R . .
C22 C 0.3607(3) 0.1660(2) 0.4800(4) 0.0450(14) Uani 1 1 d . . .
H22 H 0.3249 0.1351 0.4945 0.054 Uiso 1 1 calc R . .
O13 O 0.63833(15) 0.59901(15) 0.4839(2) 0.0353(8) Uani 1 1 d . . .
C1 C 0.3890(2) 0.3058(2) -0.2658(3) 0.0391(13) Uani 1 1 d . . .
C3 C 0.3714(2) 0.2779(2) -0.1179(3) 0.0370(13) Uani 1 1 d . . .
C2 C 0.2902(3) 0.2486(2) -0.2121(3) 0.0417(13) Uani 1 1 d . . .
C5 C 0.2744(2) 0.2254(3) -0.0601(3) 0.0436(14) Uani 1 1 d . . .
H5A H 0.2871 0.2041 -0.0250 0.052 Uiso 1 1 calc R . .
H5B H 0.2361 0.1986 -0.0810 0.052 Uiso 1 1 calc R . .
C4 C 0.3062(2) 0.2751(2) -0.3610(3) 0.0383(13) Uani 1 1 d . . .
H4A H 0.2750 0.2364 -0.3727 0.046 Uiso 1 1 calc R . .
H4B H 0.3362 0.2843 -0.4027 0.046 Uiso 1 1 calc R . .
C33 C 0.3083(2) 0.1711(2) 0.1674(3) 0.0365(12) Uani 1 1 d . . .
C34 C 0.3528(3) 0.2146(2) 0.2119(3) 0.0372(13) Uani 1 1 d . . .
H34 H 0.3877 0.2151 0.2154 0.045 Uiso 1 1 calc R . .
C35 C 0.2846(3) 0.0852(3) 0.0780(4) 0.0503(15) Uani 1 1 d . . .
C30 C 0.2974(3) 0.2559(2) 0.2441(3) 0.0392(13) Uani 1 1 d . . .
H30 H 0.2937 0.2854 0.2687 0.047 Uiso 1 1 calc R . .
C32 C 0.2565(3) 0.1688(2) 0.1618(4) 0.0450(14) Uani 1 1 d . . .
H32 H 0.2257 0.1394 0.1326 0.054 Uiso 1 1 calc R . .
C31 C 0.2516(3) 0.2132(2) 0.2023(3) 0.0431(14) Uani 1 1 d . . .
H31 H 0.2169 0.2132 0.2005 0.052 Uiso 1 1 calc R . .
C36 C 0.2716(3) -0.0008(2) 0.0076(3) 0.0424(14) Uani 1 1 d . . .
H36A H 0.2962 -0.0140 -0.0169 0.051 Uiso 1 1 calc R . .
H36B H 0.2534 0.0080 -0.0386 0.051 Uiso 1 1 calc R . .
C13 C 0.4205(2) 0.3838(2) 0.1620(3) 0.0276(11) Uani 1 1 d . . .
H13A H 0.4325 0.3596 0.1391 0.033 Uiso 1 1 calc R . .
C10 C 0.3883(3) 0.4516(2) 0.1438(3) 0.0398(13) Uani 1 1 d . . .
H10B H 0.3793 0.4743 0.1097 0.048 Uiso 1 1 calc R . .
C9 C 0.4104(2) 0.4190(2) 0.1079(3) 0.0315(11) Uani 1 1 d . . .
C12 C 0.3942(2) 0.4172(2) 0.2794(3) 0.0365(13) Uani 1 1 d . . .
H12A H 0.3904 0.4180 0.3378 0.044 Uiso 1 1 calc R . .
C11 C 0.3802(3) 0.4500(2) 0.2295(3) 0.0458(15) Uani 1 1 d . . .
H11 H 0.3651 0.4713 0.2538 0.055 Uiso 1 1 calc R . .
O8 O 0.65391(16) 0.38947(16) 0.1233(2) 0.0431(9) Uani 1 1 d . . .
O7 O 0.72642(18) 0.40091(18) -0.0295(2) 0.0522(11) Uani 1 1 d . . .
C8 C 0.4577(2) 0.4141(2) -0.0222(3) 0.0373(13) Uani 1 1 d . . .
C6 C 0.4702(2) 0.3417(2) -0.1694(3) 0.0398(13) Uani 1 1 d . . .
H6A H 0.4911 0.3357 -0.2147 0.048 Uiso 1 1 calc R . .
H6B H 0.4801 0.3304 -0.1165 0.048 Uiso 1 1 calc R . .
C7 C 0.4873(2) 0.4045(3) -0.1654(3) 0.0422(14) Uani 1 1 d . . .
H7A H 0.5274 0.4267 -0.1483 0.051 Uiso 1 1 calc R . .
H7B H 0.4841 0.4172 -0.2216 0.051 Uiso 1 1 calc R . .
O20 O 0.74462(18) 0.28501(17) 0.2618(2) 0.0509(10) Uani 1 1 d . . .
O23A O 0.8226(2) 0.3967(3) 0.9546(3) 0.0405(14) Uiso 0.67 1 d P . .
O23B O 0.8103(5) 0.3640(6) 0.9506(8) 0.048(3) Uiso 0.33 1 d P . .
O21 O 0.2361(3) 0.2343(3) 0.4403(4) 0.109(2) Uani 1 1 d . . .
O22A O 0.7713(4) 0.5183(3) 0.0194(5) 0.068(2) Uiso 0.63 1 d P . .
O22B O 0.7314(8) 0.5052(7) -0.0020(10) 0.087(4) Uiso 0.37 1 d P . .
O24 O 0.1485(5) 0.2418(7) 0.3422(9) 0.235(6) Uani 1 1 d . . .
O19 O 0.55544(15) 0.40220(15) 0.1508(2) 0.0373(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 2.136(3) . ?
Zn1 N7 2.149(4) . ?
Zn1 N6 2.149(4) . ?
Zn1 N8 2.160(4) . ?
Zn1 N11 2.172(4) . ?
Zn1 O10 2.225(3) . ?
S2 O1 1.461(4) . ?
S2 O3 1.471(4) . ?
S2 O2 1.478(4) . ?
S2 O4 1.478(4) . ?
Zn2 O8 2.090(4) 3_665 ?
Zn2 O8 2.090(4) 2_655 ?
Zn2 O8 2.090(4) . ?
Zn2 O7 2.092(4) . ?
Zn2 O7 2.092(4) 3_665 ?
Zn2 O7 2.092(4) 2_655 ?
S1 O6 1.414(8) . ?
S1 O5 1.468(5) . ?
S1 O5 1.468(5) 3_665 ?
S1 O5 1.468(5) 2_655 ?
O16 C1 1.190(6) . ?
O12 C26 1.224(6) . ?
O18 C3 1.239(6) . ?
O17 C2 1.206(7) . ?
O15 C8 1.222(6) . ?
O14 C35 1.231(7) . ?
O11 C29 1.190(6) . ?
N8 C30 1.343(7) . ?
N8 C34 1.354(7) . ?
N11 C13 1.339(6) . ?
N11 C12 1.345(6) . ?
N7 C18 1.334(6) . ?
N7 C14 1.345(6) . ?
N6 C25 1.316(7) . ?
N6 C21 1.336(7) . ?
N3 C29 1.371(6) 2_655 ?
N3 C29 1.406(7) . ?
N3 C28 1.474(6) . ?
N2 C19 1.376(6) . ?
N2 C15 1.405(6) . ?
N13 C8 1.354(6) . ?
N13 C7 1.446(7) . ?
N4 C26 1.348(7) . ?
N4 C27 1.442(6) . ?
N14 C3 1.344(7) . ?
N14 C2 1.398(7) . ?
N14 C5 1.484(6) . ?
N5 C26 1.366(6) . ?
N5 C24 1.390(7) . ?
N15 C2 1.379(7) . ?
N15 C1 1.400(7) . ?
N15 C4 1.460(6) . ?
N10 C35 1.356(8) . ?
N10 C36 1.459(7) . ?
N12 C8 1.363(7) . ?
N12 C9 1.382(6) . ?
N9 C35 1.372(7) . ?
N9 C33 1.420(7) . ?
N1 C19 1.337(6) . ?
N1 C20 1.440(7) . ?
N16 C3 1.370(7) . ?
N16 C1 1.379(7) . ?
N16 C6 1.476(7) . ?
C24 C23 1.375(8) . ?
C24 C25 1.404(7) . ?
C15 C14 1.364(7) . ?
C15 C16 1.411(6) . ?
C19 O13 1.252(6) . ?
C18 C17 1.395(7) . ?
C29 N3 1.371(6) 3_665 ?
C23 C22 1.394(8) . ?
C21 C22 1.360(8) . ?
C28 C27 1.526(7) . ?
C16 C17 1.365(7) . ?
C20 C4 1.520(8) 4_665 ?
C5 C36 1.514(8) 6 ?
C4 C20 1.520(8) 4_665 ?
C33 C32 1.363(8) . ?
C33 C34 1.373(7) . ?
C30 C31 1.358(8) . ?
C32 C31 1.413(8) . ?
C36 C5 1.514(8) 5 ?
C13 C9 1.397(7) . ?
C10 C11 1.369(7) . ?
C10 C9 1.397(7) . ?
C12 C11 1.366(7) . ?
C6 C7 1.508(8) . ?
O23A O23B 0.770(12) . ?
O22A O22B 1.004(16) . ?

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
O9 Zn1 N7 93.50(14) . . ?
O9 Zn1 N6 88.55(14) . . ?
N7 Zn1 N6 93.64(15) . . ?
O9 Zn1 N8 93.22(15) . . ?
N7 Zn1 N8 172.10(16) . . ?
N6 Zn1 N8 90.67(15) . . ?
O9 Zn1 N11 93.02(14) . . ?
N7 Zn1 N11 89.79(15) . . ?
N6 Zn1 N11 176.13(15) . . ?
N8 Zn1 N11 85.72(14) . . ?
O9 Zn1 O10 175.07(13) . . ?
N7 Zn1 O10 87.16(14) . . ?
N6 Zn1 O10 86.53(14) . . ?
N8 Zn1 O10 86.50(14) . . ?
N11 Zn1 O10 91.87(14) . . ?
O1 S2 O3 109.7(2) . . ?
O1 S2 O2 111.0(2) . . ?
O3 S2 O2 108.4(3) . . ?
O1 S2 O4 108.8(2) . . ?
O3 S2 O4 110.0(2) . . ?
O2 S2 O4 109.0(2) . . ?
O8 Zn2 O8 89.63(14) 3_665 2_655 ?
O8 Zn2 O8 89.63(15) 3_665 . ?
O8 Zn2 O8 89.63(15) 2_655 . ?
O8 Zn2 O7 87.71(15) 3_665 . ?
O8 Zn2 O7 176.72(16) 2_655 . ?
O8 Zn2 O7 92.27(16) . . ?
O8 Zn2 O7 92.27(16) 3_665 3_665 ?
O8 Zn2 O7 87.70(15) 2_655 3_665 ?
O8 Zn2 O7 176.72(16) . 3_665 ?
O7 Zn2 O7 90.49(17) . 3_665 ?
O8 Zn2 O7 176.72(15) 3_665 2_655 ?
O8 Zn2 O7 92.27(16) 2_655 2_655 ?
O8 Zn2 O7 87.70(15) . 2_655 ?
O7 Zn2 O7 90.49(17) . 2_655 ?
O7 Zn2 O7 90.49(17) 3_665 2_655 ?
O6 S1 O5 110.8(2) . . ?
O6 S1 O5 110.8(2) . 3_665 ?
O5 S1 O5 108.2(2) . 3_665 ?
O6 S1 O5 110.8(2) . 2_655 ?
O5 S1 O5 108.2(2) . 2_655 ?
O5 S1 O5 108.2(2) 3_665 2_655 ?
C30 N8 C34 117.9(5) . . ?
C30 N8 Zn1 121.3(3) . . ?
C34 N8 Zn1 120.8(3) . . ?
C13 N11 C12 119.3(4) . . ?
C13 N11 Zn1 121.9(3) . . ?
C12 N11 Zn1 117.9(3) . . ?
C18 N7 C14 117.6(4) . . ?
C18 N7 Zn1 120.5(3) . . ?
C14 N7 Zn1 121.7(3) . . ?
C25 N6 C21 118.2(4) . . ?
C25 N6 Zn1 121.4(3) . . ?
C21 N6 Zn1 120.3(3) . . ?
C29 N3 C29 125.9(5) 2_655 . ?
C29 N3 C28 115.9(4) 2_655 . ?
C29 N3 C28 118.1(4) . . ?
C19 N2 C15 127.4(4) . . ?
C8 N13 C7 122.2(5) . . ?
C26 N4 C27 120.7(5) . . ?
C3 N14 C2 124.0(4) . . ?
C3 N14 C5 118.6(4) . . ?
C2 N14 C5 117.4(5) . . ?
C26 N5 C24 126.1(4) . . ?
C2 N15 C1 124.0(4) . . ?
C2 N15 C4 117.7(5) . . ?
C1 N15 C4 118.3(4) . . ?
C35 N10 C36 118.6(5) . . ?
C8 N12 C9 126.6(4) . . ?
C35 N9 C33 126.7(5) . . ?
C19 N1 C20 123.2(4) . . ?
C3 N16 C1 123.8(5) . . ?
C3 N16 C6 119.8(4) . . ?
C1 N16 C6 116.3(4) . . ?
C23 C24 N5 125.4(5) . . ?
C23 C24 C25 117.6(5) . . ?
N5 C24 C25 117.0(5) . . ?
C14 C15 N2 118.1(4) . . ?
C14 C15 C16 117.1(5) . . ?
N2 C15 C16 124.8(4) . . ?
N6 C25 C24 123.6(5) . . ?
O13 C19 N1 123.3(5) . . ?
O13 C19 N2 122.3(5) . . ?
N1 C19 N2 114.4(4) . . ?
N7 C18 C17 121.4(5) . . ?
O12 C26 N4 122.2(4) . . ?
O12 C26 N5 122.8(5) . . ?
N4 C26 N5 115.0(4) . . ?
N7 C14 C15 124.9(4) . . ?
O11 C29 N3 123.3(5) . 3_665 ?
O11 C29 N3 122.5(5) . . ?
N3 C29 N3 114.1(5) 3_665 . ?
C24 C23 C22 118.4(5) . . ?
N6 C21 C22 122.5(5) . . ?
N3 C28 C27 111.0(4) . . ?
C17 C16 C15 118.6(5) . . ?
C16 C17 C18 120.3(4) . . ?
N1 C20 C4 114.5(5) . 4_665 ?
N4 C27 C28 113.2(4) . . ?
C21 C22 C23 119.8(5) . . ?
O16 C1 N16 122.3(5) . . ?
O16 C1 N15 122.5(5) . . ?
N16 C1 N15 115.2(5) . . ?
O18 C3 N14 120.2(5) . . ?
O18 C3 N16 122.2(5) . . ?
N14 C3 N16 117.6(4) . . ?
O17 C2 N15 121.9(5) . . ?
O17 C2 N14 122.8(5) . . ?
N15 C2 N14 115.3(5) . . ?
N14 C5 C36 110.4(5) . 6 ?
N15 C4 C20 112.2(4) . 4_665 ?
C32 C33 C34 120.3(5) . . ?
C32 C33 N9 123.8(5) . . ?
C34 C33 N9 115.9(5) . . ?
N8 C34 C33 122.4(5) . . ?
O14 C35 N10 123.6(5) . . ?
O14 C35 N9 123.7(5) . . ?
N10 C35 N9 112.7(5) . . ?
N8 C30 C31 122.1(5) . . ?
C33 C32 C31 117.0(5) . . ?
C30 C31 C32 120.3(5) . . ?
N10 C36 C5 113.7(5) . 5 ?
N11 C13 C9 122.0(4) . . ?
C11 C10 C9 119.5(5) . . ?
N12 C9 C13 123.7(4) . . ?
N12 C9 C10 118.7(4) . . ?
C13 C9 C10 117.4(4) . . ?
N11 C12 C11 121.6(4) . . ?
C12 C11 C10 119.9(5) . . ?
O15 C8 N13 123.3(5) . . ?
O15 C8 N12 123.8(5) . . ?
N13 C8 N12 112.9(5) . . ?
N16 C6 C7 110.3(5) . . ?
N13 C7 C6 113.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.91
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 1024314'
#######################################################################
#
#                 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_Complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H60 Mg N24 O28 S'
_chemical_formula_weight         1549.63

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4885(8)
_cell_length_b                   12.5016(9)
_cell_length_c                   12.9772(9)
_cell_angle_alpha                66.933(2)
_cell_angle_beta                 69.943(2)
_cell_angle_gamma                68.825(2)
_cell_volume                     1689.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3257
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.47

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16382
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5952
_reflns_number_gt                4435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3V.2'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] 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         5952
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2593
_refine_ls_wR_factor_gt          0.2351
_refine_ls_goodness_of_fit_ref   1.654
_refine_ls_restrained_S_all      1.654
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.014

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
S1 S 0.5000 0.5000 0.5000 0.0137(4) Uani 1 2 d S . .
Mg1 Mg 1.0000 1.0000 0.0000 0.0153(5) Uani 1 2 d S . .
O12 O 0.9730(3) 0.9184(3) 0.1781(2) 0.0194(7) Uani 1 1 d . . .
O13 O 0.8735(3) 0.9358(3) -0.0047(3) 0.0212(7) Uani 1 1 d . . .
O3 O 0.3184(3) 0.5234(3) 0.1523(3) 0.0286(8) Uani 1 1 d . . .
O1 O 0.1425(3) 0.3395(3) 0.5185(3) 0.0289(8) Uani 1 1 d . . .
O6 O 0.1990(3) 0.1958(3) 0.7775(3) 0.0286(8) Uani 1 1 d . . .
O2 O 0.5045(3) 0.1477(3) 0.3459(3) 0.0327(8) Uani 1 1 d . . .
O11 O 0.8686(3) 1.1592(3) 0.0141(3) 0.0249(7) Uani 1 1 d . . .
O4 O 0.2009(3) 0.7858(3) 0.1938(3) 0.0266(8) Uani 1 1 d . . .
O5 O 0.7621(3) 0.2106(4) 0.2106(3) 0.0558(13) Uani 1 1 d . . .
O7 O 0.4433(5) 0.4512(5) 0.4487(5) 0.0869(17) Uani 1 1 d . . .
O8 O 0.6266(5) 0.4621(5) 0.4643(5) 0.0856(17) Uani 1 1 d . . .
O9 O 0.4567(5) 0.6351(5) 0.4559(5) 0.0876(17) Uani 1 1 d . . .
N3 N 0.3222(3) 0.2387(3) 0.4341(3) 0.0202(8) Uani 1 1 d . . .
N1 N 0.2262(3) 0.4333(3) 0.3353(3) 0.0195(8) Uani 1 1 d . . .
N5 N 0.3844(3) 0.7346(4) 0.2278(3) 0.0260(9) Uani 1 1 d . . .
H5 H 0.4210 0.7049 0.2822 0.031 Uiso 1 1 calc R . .
N8 N 0.7219(3) 0.2356(4) 0.3862(3) 0.0248(9) Uani 1 1 d . . .
H8 H 0.6909 0.2879 0.4230 0.030 Uiso 1 1 calc R . .
N10 N 0.3577(3) 0.2472(3) 0.6418(3) 0.0222(8) Uani 1 1 d . . .
H10 H 0.3995 0.2984 0.6094 0.027 Uiso 1 1 calc R . .
N11 N 0.2231(3) 0.3842(3) 0.7300(3) 0.0252(9) Uani 1 1 d . . .
H11 H 0.2746 0.4254 0.6956 0.030 Uiso 1 1 calc R . .
N2 N 0.4127(3) 0.3347(3) 0.2449(3) 0.0201(8) Uani 1 1 d . . .
N4 N 0.2413(3) 0.6484(3) 0.3620(3) 0.0230(9) Uani 1 1 d . . .
H4 H 0.2888 0.6181 0.4071 0.028 Uiso 1 1 calc R . .
N7 N 0.6257(3) 0.3759(4) 0.2479(3) 0.0275(9) Uani 1 1 d . . .
H7 H 0.5970 0.4207 0.2924 0.033 Uiso 1 1 calc R . .
N9 N 0.8045(4) -0.0318(4) 0.6235(4) 0.0364(11) Uani 1 1 d . . .
N12 N -0.0193(4) 0.6291(4) 0.8119(4) 0.0390(11) Uani 1 1 d . . .
N6 N 0.6385(4) 0.7798(5) -0.0160(5) 0.0507(13) Uani 1 1 d . . .
O14 O 0.1023(3) 0.1328(3) 0.1766(3) 0.0333(8) Uani 1 1 d . . .
C21 C 0.3987(4) 0.1362(4) 0.6114(4) 0.0221(10) Uani 1 1 d . . .
H21A H 0.3949 0.0685 0.6814 0.027 Uiso 1 1 calc R . .
H21B H 0.4806 0.1263 0.5690 0.027 Uiso 1 1 calc R . .
C16 C 0.8799(4) 0.0466(4) 0.3844(4) 0.0240(10) Uani 1 1 d . . .
H16 H 0.9068 0.0727 0.3047 0.029 Uiso 1 1 calc R . .
C3 C 0.3186(4) 0.4366(4) 0.2376(4) 0.0208(10) Uani 1 1 d . . .
C2 C 0.4197(4) 0.2344(4) 0.3417(4) 0.0225(10) Uani 1 1 d . . .
C15 C 0.7853(4) 0.1206(4) 0.4413(4) 0.0222(10) Uani 1 1 d . . .
C6 C 0.2706(4) 0.7260(4) 0.2571(4) 0.0204(10) Uani 1 1 d . . .
C20 C 0.3271(4) 0.1346(4) 0.5398(4) 0.0241(10) Uani 1 1 d . . .
H20A H 0.3611 0.0609 0.5186 0.029 Uiso 1 1 calc R . .
H20B H 0.2474 0.1344 0.5858 0.029 Uiso 1 1 calc R . .
C1 C 0.2242(4) 0.3372(4) 0.4355(4) 0.0205(10) Uani 1 1 d . . .
C8 C 0.3946(4) 0.8844(4) 0.0341(4) 0.0263(11) Uani 1 1 d . . .
H8A H 0.3137 0.9199 0.0497 0.032 Uiso 1 1 calc R . .
C4 C 0.1260(4) 0.5408(4) 0.3346(4) 0.0229(10) Uani 1 1 d . . .
H4A H 0.0530 0.5162 0.3685 0.027 Uiso 1 1 calc R . .
H4B H 0.1254 0.5904 0.2555 0.027 Uiso 1 1 calc R . .
C23 C 0.1134(4) 0.4400(4) 0.7914(4) 0.0218(10) Uani 1 1 d . . .
C22 C 0.2558(4) 0.2710(4) 0.7197(4) 0.0211(10) Uani 1 1 d . . .
C24 C 0.0344(4) 0.3801(4) 0.8805(4) 0.0260(10) Uani 1 1 d . . .
H24 H 0.0522 0.2964 0.9055 0.031 Uiso 1 1 calc R . .
C12 C 0.5155(4) 0.3379(4) 0.1464(4) 0.0254(11) Uani 1 1 d . . .
H12A H 0.4887 0.3697 0.0756 0.030 Uiso 1 1 calc R . .
H12B H 0.5650 0.2566 0.1518 0.030 Uiso 1 1 calc R . .
C5 C 0.1313(4) 0.6148(4) 0.4005(4) 0.0221(10) Uani 1 1 d . . .
H5A H 0.0666 0.6875 0.3924 0.026 Uiso 1 1 calc R . .
H5B H 0.1203 0.5690 0.4816 0.026 Uiso 1 1 calc R . .
C7 C 0.4465(4) 0.7879(4) 0.1159(4) 0.0231(10) Uani 1 1 d . . .
C18 C 0.8938(5) -0.1020(5) 0.5652(4) 0.0319(12) Uani 1 1 d . . .
H18 H 0.9306 -0.1787 0.6065 0.038 Uiso 1 1 calc R . .
C26 C -0.0948(5) 0.5705(5) 0.8958(4) 0.0331(12) Uani 1 1 d . . .
H26 H -0.1657 0.6143 0.9314 0.040 Uiso 1 1 calc R . .
C13 C 0.5873(4) 0.4151(5) 0.1421(4) 0.0279(11) Uani 1 1 d . . .
H13A H 0.6560 0.4120 0.0781 0.033 Uiso 1 1 calc R . .
H13B H 0.5401 0.4981 0.1286 0.033 Uiso 1 1 calc R . .
C17 C 0.9322(4) -0.0650(4) 0.4482(4) 0.0274(11) Uani 1 1 d . . .
H17 H 0.9945 -0.1161 0.4116 0.033 Uiso 1 1 calc R . .
C19 C 0.7527(4) 0.0774(5) 0.5619(4) 0.0320(12) Uani 1 1 d . . .
H19 H 0.6919 0.1273 0.6010 0.038 Uiso 1 1 calc R . .
C27 C 0.0830(5) 0.5641(4) 0.7614(4) 0.0320(12) Uani 1 1 d . . .
H27 H 0.1359 0.6049 0.7034 0.038 Uiso 1 1 calc R . .
C25 C -0.0701(4) 0.4471(4) 0.9306(4) 0.0280(11) Uani 1 1 d . . .
H25 H -0.1247 0.4086 0.9886 0.034 Uiso 1 1 calc R . .
C14 C 0.7061(4) 0.2700(5) 0.2766(4) 0.0307(12) Uani 1 1 d . . .
C11 C 0.5689(4) 0.7393(5) 0.0864(5) 0.0392(13) Uani 1 1 d . . .
H11A H 0.6038 0.6747 0.1417 0.047 Uiso 1 1 calc R . .
C9 C 0.4683(5) 0.9266(5) -0.0732(4) 0.0372(13) Uani 1 1 d . . .
H9 H 0.4364 0.9919 -0.1302 0.045 Uiso 1 1 calc R . .
C10 C 0.5862(5) 0.8727(5) -0.0944(5) 0.0427(14) Uani 1 1 d . . .
H10A H 0.6328 0.9018 -0.1669 0.051 Uiso 1 1 calc R . .
O10 O 0.5432(5) 0.5399(5) 0.3738(5) 0.0841(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O8 1.438(5) 2_666 ?
S1 O8 1.438(5) . ?
S1 O10 1.473(5) . ?
S1 O10 1.473(5) 2_666 ?
S1 O7 1.507(6) 2_666 ?
S1 O7 1.507(6) . ?
S1 O9 1.506(6) . ?
S1 O9 1.506(6) 2_666 ?
Mg1 O13 2.041(3) 2_775 ?
Mg1 O13 2.041(3) . ?
Mg1 O12 2.089(3) . ?
Mg1 O12 2.089(3) 2_775 ?
Mg1 O11 2.100(3) . ?
Mg1 O11 2.100(3) 2_775 ?
O3 C3 1.209(5) . ?
O1 C1 1.205(5) . ?
O6 C22 1.231(5) . ?
O2 C2 1.209(5) . ?
O4 C6 1.237(5) . ?
O5 C14 1.220(6) . ?
O7 O8 1.676(8) 2_666 ?
O7 O10 1.747(8) . ?
O7 O9 1.816(8) 2_666 ?
O8 O10 1.620(8) . ?
O8 O7 1.676(8) 2_666 ?
O8 O9 1.680(8) 2_666 ?
O9 O8 1.680(8) 2_666 ?
O9 O10 1.731(8) . ?
O9 O7 1.816(8) 2_666 ?
N3 C1 1.388(6) . ?
N3 C2 1.388(6) . ?
N3 C20 1.477(5) . ?
N1 C3 1.389(6) . ?
N1 C1 1.382(6) . ?
N1 C4 1.468(5) . ?
N5 C6 1.373(6) . ?
N5 C7 1.413(6) . ?
N8 C14 1.377(6) . ?
N8 C15 1.402(6) . ?
N10 C22 1.345(6) . ?
N10 C21 1.456(6) . ?
N11 C22 1.371(6) . ?
N11 C23 1.413(6) . ?
N2 C2 1.386(6) . ?
N2 C3 1.384(6) . ?
N2 C12 1.468(5) . ?
N4 C6 1.345(6) . ?
N4 C5 1.447(6) . ?
N7 C14 1.346(6) . ?
N7 C13 1.454(6) . ?
N9 C19 1.335(7) . ?
N9 C18 1.349(7) . ?
N12 C26 1.335(7) . ?
N12 C27 1.347(7) . ?
N6 C10 1.339(8) . ?
N6 C11 1.333(7) . ?
C21 C20 1.503(6) . ?
C16 C17 1.366(7) . ?
C16 C15 1.395(6) . ?
C15 C19 1.402(7) . ?
C8 C7 1.381(6) . ?
C8 C9 1.400(7) . ?
C4 C5 1.515(6) . ?
C23 C27 1.380(7) . ?
C23 C24 1.394(6) . ?
C24 C25 1.372(7) . ?
C12 C13 1.512(7) . ?
C7 C11 1.400(7) . ?
C18 C17 1.364(7) . ?
C26 C25 1.373(7) . ?
C9 C10 1.360(8) . ?

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
O8 S1 O8 179.997(1) 2_666 . ?
O8 S1 O10 112.4(3) 2_666 . ?
O8 S1 O10 67.6(3) . . ?
O8 S1 O10 67.6(3) 2_666 2_666 ?
O8 S1 O10 112.4(3) . 2_666 ?
O10 S1 O10 179.999(1) . 2_666 ?
O8 S1 O7 110.7(3) 2_666 2_666 ?
O8 S1 O7 69.3(3) . 2_666 ?
O10 S1 O7 108.2(3) . 2_666 ?
O10 S1 O7 71.8(3) 2_666 2_666 ?
O8 S1 O7 69.3(3) 2_666 . ?
O8 S1 O7 110.7(3) . . ?
O10 S1 O7 71.8(3) . . ?
O10 S1 O7 108.2(3) 2_666 . ?
O7 S1 O7 179.999(1) 2_666 . ?
O8 S1 O9 69.5(3) 2_666 . ?
O8 S1 O9 110.5(3) . . ?
O10 S1 O9 71.0(3) . . ?
O10 S1 O9 109.0(3) 2_666 . ?
O7 S1 O9 74.1(3) 2_666 . ?
O7 S1 O9 105.9(3) . . ?
O8 S1 O9 110.5(3) 2_666 2_666 ?
O8 S1 O9 69.5(3) . 2_666 ?
O10 S1 O9 109.0(3) . 2_666 ?
O10 S1 O9 71.0(3) 2_666 2_666 ?
O7 S1 O9 105.9(3) 2_666 2_666 ?
O7 S1 O9 74.1(3) . 2_666 ?
O9 S1 O9 180.0(3) . 2_666 ?
O13 Mg1 O13 179.999(1) 2_775 . ?
O13 Mg1 O12 89.22(11) 2_775 . ?
O13 Mg1 O12 90.78(11) . . ?
O13 Mg1 O12 90.78(11) 2_775 2_775 ?
O13 Mg1 O12 89.22(11) . 2_775 ?
O12 Mg1 O12 179.999(1) . 2_775 ?
O13 Mg1 O11 92.03(12) 2_775 . ?
O13 Mg1 O11 87.97(12) . . ?
O12 Mg1 O11 93.71(12) . . ?
O12 Mg1 O11 86.29(12) 2_775 . ?
O13 Mg1 O11 87.97(12) 2_775 2_775 ?
O13 Mg1 O11 92.03(12) . 2_775 ?
O12 Mg1 O11 86.29(12) . 2_775 ?
O12 Mg1 O11 93.71(12) 2_775 2_775 ?
O11 Mg1 O11 179.998(1) . 2_775 ?
S1 O7 O8 53.4(3) . 2_666 ?
S1 O7 O10 53.2(3) . . ?
O8 O7 O10 89.9(4) 2_666 . ?
S1 O7 O9 52.9(3) . 2_666 ?
O8 O7 O9 87.6(4) 2_666 2_666 ?
O10 O7 O9 85.8(4) . 2_666 ?
S1 O8 O10 57.2(3) . . ?
S1 O8 O7 57.3(3) . 2_666 ?
O10 O8 O7 94.2(4) . 2_666 ?
S1 O8 O9 57.2(3) . 2_666 ?
O10 O8 O9 94.6(4) . 2_666 ?
O7 O8 O9 91.6(4) 2_666 2_666 ?
S1 O9 O8 53.3(3) . 2_666 ?
S1 O9 O10 53.6(3) . . ?
O8 O9 O10 90.3(4) 2_666 . ?
S1 O9 O7 53.0(3) . 2_666 ?
O8 O9 O7 87.7(4) 2_666 2_666 ?
O10 O9 O7 85.8(4) . 2_666 ?
C1 N3 C2 124.2(4) . . ?
C1 N3 C20 118.3(4) . . ?
C2 N3 C20 117.4(4) . . ?
C3 N1 C1 124.4(4) . . ?
C3 N1 C4 118.2(4) . . ?
C1 N1 C4 117.4(4) . . ?
C6 N5 C7 125.7(4) . . ?
C14 N8 C15 123.9(4) . . ?
C22 N10 C21 121.3(4) . . ?
C22 N11 C23 126.6(4) . . ?
C2 N2 C3 124.4(4) . . ?
C2 N2 C12 118.3(4) . . ?
C3 N2 C12 117.2(4) . . ?
C6 N4 C5 121.2(4) . . ?
C14 N7 C13 120.2(4) . . ?
C19 N9 C18 117.4(4) . . ?
C26 N12 C27 118.4(4) . . ?
C10 N6 C11 116.8(5) . . ?
N10 C21 C20 112.8(4) . . ?
C17 C16 C15 118.5(4) . . ?
O3 C3 N2 121.8(4) . . ?
O3 C3 N1 122.6(4) . . ?
N2 C3 N1 115.6(4) . . ?
O2 C2 N2 122.6(4) . . ?
O2 C2 N3 121.7(4) . . ?
N2 C2 N3 115.7(4) . . ?
C19 C15 C16 117.6(4) . . ?
C19 C15 N8 118.0(4) . . ?
C16 C15 N8 124.4(4) . . ?
O4 C6 N4 123.2(4) . . ?
O4 C6 N5 123.1(4) . . ?
N4 C6 N5 113.7(4) . . ?
N3 C20 C21 112.8(4) . . ?
O1 C1 N3 122.5(4) . . ?
O1 C1 N1 121.8(4) . . ?
N3 C1 N1 115.7(4) . . ?
C7 C8 C9 117.5(5) . . ?
N1 C4 C5 112.4(3) . . ?
C27 C23 C24 117.5(4) . . ?
C27 C23 N11 117.0(4) . . ?
C24 C23 N11 125.4(4) . . ?
O6 C22 N10 122.0(4) . . ?
O6 C22 N11 123.7(4) . . ?
N10 C22 N11 114.3(4) . . ?
C25 C24 C23 118.7(5) . . ?
N2 C12 C13 111.7(4) . . ?
N4 C5 C4 113.4(4) . . ?
C8 C7 N5 124.4(4) . . ?
C8 C7 C11 118.0(4) . . ?
N5 C7 C11 117.7(4) . . ?
N9 C18 C17 122.6(5) . . ?
N12 C26 C25 121.4(5) . . ?
N7 C13 C12 112.3(4) . . ?
C18 C17 C16 120.5(5) . . ?
N9 C19 C15 123.4(5) . . ?
N12 C27 C23 123.3(5) . . ?
C26 C25 C24 120.6(5) . . ?
O5 C14 N7 123.0(4) . . ?
O5 C14 N8 122.8(5) . . ?
N7 C14 N8 114.2(4) . . ?
N6 C11 C7 124.2(5) . . ?
C10 C9 C8 120.3(5) . . ?
N6 C10 C9 123.2(5) . . ?
S1 O10 O8 55.2(3) . . ?
S1 O10 O9 55.4(3) . . ?
O8 O10 O9 92.4(4) . . ?
S1 O10 O7 55.0(3) . . ?
O8 O10 O7 91.9(4) . . ?
O9 O10 O7 87.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 1024315'
