# 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H41 Cd3 N4 O15.50'
_chemical_formula_weight         1331.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   10.220(2)
_cell_length_b                   12.408(3)
_cell_length_c                   21.148(4)
_cell_angle_alpha                99.29(3)
_cell_angle_beta                 96.54(3)
_cell_angle_gamma                97.36(3)
_cell_volume                     2599.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1322
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   Process-auto

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25610
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11741
_reflns_number_gt                9931
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.2276P] 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         11741
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.607001(19) 0.073106(17) 0.443134(10) 0.02388(6) Uani 1 1 d . . .
Cd2 Cd 1.606084(19) 0.109392(17) 0.955970(10) 0.02413(6) Uani 1 1 d . . .
Cd3 Cd 1.80770(2) 0.519680(19) 0.983762(11) 0.03159(7) Uani 1 1 d . . .
OW1 O 1.6224(3) 0.4681(2) 1.03468(14) 0.0519(7) Uani 1 1 d . . .
OW2 O 0.5714(9) 0.5819(6) 0.1534(4) 0.102(3) Uani 0.50 1 d P . .
O1 O 0.4450(2) 0.75766(19) 0.96633(11) 0.0369(5) Uani 1 1 d . . .
O2 O 0.5319(3) 0.91742(18) 0.94639(12) 0.0414(6) Uani 1 1 d . . .
O3 O 0.6824(3) 0.5343(2) 0.89228(15) 0.0664(9) Uani 1 1 d . . .
O4 O 0.7190(3) 0.6964(2) 0.95413(13) 0.0545(7) Uani 1 1 d . . .
O5 O 0.3836(2) 0.10086(18) 0.60841(11) 0.0369(5) Uani 1 1 d . . .
O6 O 0.4853(2) 0.1264(2) 0.52497(12) 0.0443(6) Uani 1 1 d . . .
O7 O 1.7256(2) 0.17049(18) 0.88145(11) 0.0367(5) Uani 1 1 d . . .
O8 O 1.7808(2) 0.33214(18) 0.94774(11) 0.0351(5) Uani 1 1 d . . .
O9 O 2.0063(2) 0.5300(2) 0.93362(12) 0.0404(5) Uani 1 1 d . . .
O10 O 2.0922(2) 0.3762(2) 0.92130(12) 0.0477(6) Uani 1 1 d . . .
O11 O 2.3069(2) 0.7390(2) 0.55274(12) 0.0426(6) Uani 1 1 d . . .
O12 O 2.2552(3) 0.8579(2) 0.63118(13) 0.0458(6) Uani 1 1 d . . .
O13 O 0.5264(4) 0.6205(2) 0.67242(12) 0.0691(10) Uani 1 1 d . . .
O14 O 1.8973(3) 0.4189(2) 0.66572(12) 0.0585(8) Uani 1 1 d . . .
N1 N 1.4336(3) 0.1245(2) 0.88054(12) 0.0317(6) Uani 1 1 d . . .
N2 N 0.7823(3) 0.0673(2) 0.52192(14) 0.0360(6) Uani 1 1 d . . .
N3 N 0.4170(3) 0.0751(2) 0.37126(13) 0.0328(6) Uani 1 1 d . . .
N4 N -0.2075(3) 0.0896(2) 0.01944(13) 0.0350(6) Uani 1 1 d . . .
C1 C 0.5932(4) 0.6263(3) 0.78635(16) 0.0398(8) Uani 1 1 d . . .
H1A H 0.6437 0.5700 0.7771 0.048 Uiso 1 1 calc R . .
C2 C 0.5908(3) 0.6756(2) 0.85060(15) 0.0301(6) Uani 1 1 d . . .
C3 C 0.5152(3) 0.7607(2) 0.86357(14) 0.0255(6) Uani 1 1 d . . .
C4 C 0.4449(4) 0.7952(3) 0.81229(16) 0.0397(8) Uani 1 1 d . . .
H4B H 0.3952 0.8523 0.8208 0.048 Uiso 1 1 calc R . .
C5 C 0.4471(4) 0.7466(3) 0.74913(17) 0.0478(9) Uani 1 1 d . . .
H5A H 0.3997 0.7708 0.7153 0.057 Uiso 1 1 calc R . .
C6 C 0.5201(4) 0.6621(3) 0.73691(16) 0.0440(9) Uani 1 1 d . . .
C7 C 0.5011(4) 0.5082(3) 0.65067(16) 0.0455(9) Uani 1 1 d . . .
C8 C 0.5499(5) 0.4703(3) 0.59472(17) 0.0517(10) Uani 1 1 d . . .
H8A H 0.5971 0.5200 0.5740 0.062 Uiso 1 1 calc R . .
C9 C 0.5296(4) 0.3592(3) 0.56909(15) 0.0406(8) Uani 1 1 d . . .
H9A H 0.5639 0.3341 0.5315 0.049 Uiso 1 1 calc R . .
C10 C 0.4582(3) 0.2851(2) 0.59922(14) 0.0278(6) Uani 1 1 d . . .
C11 C 0.4074(4) 0.3247(3) 0.65550(16) 0.0384(8) Uani 1 1 d . . .
H11A H 0.3597 0.2753 0.6762 0.046 Uiso 1 1 calc R . .
C12 C 0.4267(4) 0.4363(3) 0.68098(17) 0.0476(9) Uani 1 1 d . . .
H12A H 0.3903 0.4624 0.7178 0.057 Uiso 1 1 calc R . .
C13 C 0.5006(3) 0.8155(2) 0.93043(14) 0.0258(6) Uani 1 1 d . . .
C14 C 0.6701(3) 0.6345(3) 0.90383(16) 0.0351(7) Uani 1 1 d . . .
C15 C 0.4418(3) 0.1635(2) 0.57564(15) 0.0282(6) Uani 1 1 d . . .
C16 C 1.7528(3) 0.3295(3) 0.72305(16) 0.0369(7) Uani 1 1 d . . .
H16A H 1.6940 0.3094 0.6847 0.044 Uiso 1 1 calc R . .
C17 C 1.8716(3) 0.3989(3) 0.72604(15) 0.0350(7) Uani 1 1 d . . .
C18 C 1.9574(3) 0.4336(3) 0.78287(15) 0.0339(7) Uani 1 1 d . . .
H18A H 2.0358 0.4816 0.7842 0.041 Uiso 1 1 calc R . .
C19 C 1.9244(3) 0.3952(2) 0.83894(14) 0.0258(6) Uani 1 1 d . . .
C20 C 1.8085(3) 0.3207(2) 0.83599(14) 0.0261(6) Uani 1 1 d . . .
C21 C 1.7239(3) 0.2910(3) 0.77794(15) 0.0319(7) Uani 1 1 d . . .
H21A H 1.6449 0.2435 0.7761 0.038 Uiso 1 1 calc R . .
C22 C 2.1412(4) 0.5644(3) 0.58658(19) 0.0544(11) Uani 1 1 d . . .
H22A H 2.1876 0.5483 0.5517 0.065 Uiso 1 1 calc R . .
C23 C 2.1565(3) 0.6709(3) 0.61999(15) 0.0335(7) Uani 1 1 d . . .
C24 C 2.0881(4) 0.6937(3) 0.67249(18) 0.0445(9) Uani 1 1 d . . .
H24A H 2.0993 0.7653 0.6958 0.053 Uiso 1 1 calc R . .
C25 C 2.0030(4) 0.6107(3) 0.69073(19) 0.0487(9) Uani 1 1 d . . .
H25A H 1.9565 0.6261 0.7257 0.058 Uiso 1 1 calc R . .
C26 C 1.9893(4) 0.5055(3) 0.65580(16) 0.0416(8) Uani 1 1 d . . .
C27 C 2.0575(5) 0.4810(3) 0.6042(2) 0.0627(13) Uani 1 1 d . . .
H27A H 2.0474 0.4092 0.5814 0.075 Uiso 1 1 calc R . .
C28 C 1.7700(3) 0.2728(2) 0.89320(14) 0.0258(6) Uani 1 1 d . . .
C29 C 2.0142(3) 0.4366(3) 0.90242(15) 0.0312(7) Uani 1 1 d . . .
C30 C 2.2450(3) 0.7623(3) 0.59985(15) 0.0316(7) Uani 1 1 d . . .
C31 C 1.3376(4) 0.1856(3) 0.89215(16) 0.0420(8) Uani 1 1 d . . .
H31A H 1.3382 0.2229 0.9341 0.050 Uiso 1 1 calc R . .
C32 C 1.2383(4) 0.1960(3) 0.84523(17) 0.0452(9) Uani 1 1 d . . .
H32A H 1.1742 0.2402 0.8557 0.054 Uiso 1 1 calc R . .
C33 C 1.2329(3) 0.1412(3) 0.78222(16) 0.0350(7) Uani 1 1 d . . .
C34 C 1.3337(3) 0.0781(3) 0.77006(16) 0.0407(8) Uani 1 1 d . . .
H34A H 1.3354 0.0395 0.7287 0.049 Uiso 1 1 calc R . .
C35 C 1.4301(3) 0.0738(3) 0.81969(16) 0.0381(7) Uani 1 1 d . . .
H35A H 1.4977 0.0327 0.8103 0.046 Uiso 1 1 calc R . .
C36 C 0.9330(4) 0.1621(3) 0.61412(19) 0.0495(9) Uani 1 1 d . . .
H36A H 0.9638 0.2277 0.6430 0.059 Uiso 1 1 calc R . .
C37 C 0.9878(3) 0.0674(3) 0.62114(16) 0.0352(7) Uani 1 1 d . . .
C38 C 0.9364(3) -0.0268(3) 0.57624(17) 0.0403(8) Uani 1 1 d . . .
H38A H 0.9703 -0.0923 0.5786 0.048 Uiso 1 1 calc R . .
C39 C 0.8355(3) -0.0237(3) 0.52826(18) 0.0418(8) Uani 1 1 d . . .
H39A H 0.8026 -0.0882 0.4987 0.050 Uiso 1 1 calc R . .
C40 C 0.8328(4) 0.1586(3) 0.56435(19) 0.0470(9) Uani 1 1 d . . .
H40A H 0.7985 0.2233 0.5601 0.056 Uiso 1 1 calc R . .
C41 C 1.1227(3) 0.1519(3) 0.73092(17) 0.0415(8) Uani 1 1 d . . .
H41A H 1.0402 0.1507 0.7496 0.050 Uiso 1 1 calc R . .
H41B H 1.1420 0.2232 0.7180 0.050 Uiso 1 1 calc R . .
C42 C 1.1023(3) 0.0643(3) 0.67208(17) 0.0426(8) Uani 1 1 d . . .
H42A H 1.0894 -0.0069 0.6857 0.080 Uiso 1 1 calc R . .
H42B H 1.1834 0.0688 0.6523 0.080 Uiso 1 1 calc R . .
C43 C 0.3740(4) -0.0065(3) 0.32108(17) 0.0451(9) Uani 1 1 d . . .
H43A H 0.4127 -0.0706 0.3188 0.054 Uiso 1 1 calc R . .
C44 C 0.2742(4) -0.0004(3) 0.27212(19) 0.0499(9) Uani 1 1 d . . .
H44A H 0.2480 -0.0594 0.2380 0.060 Uiso 1 1 calc R . .
C45 C 0.2140(4) 0.0927(3) 0.27383(17) 0.0407(8) Uani 1 1 d . . .
C46 C 0.2570(4) 0.1761(3) 0.32652(18) 0.0438(8) Uani 1 1 d . . .
H46A H 0.2181 0.2402 0.3303 0.053 Uiso 1 1 calc R . .
C47 C 0.3570(4) 0.1653(3) 0.37351(17) 0.0410(8) Uani 1 1 d . . .
H47A H 0.3840 0.2230 0.4083 0.049 Uiso 1 1 calc R . .
C48 C -0.0152(4) 0.1811(3) 0.09310(19) 0.0490(10) Uani 1 1 d . . .
H48A H 0.0371 0.2472 0.1135 0.059 Uiso 1 1 calc R . .
C49 C -0.1278(4) 0.1826(3) 0.05046(19) 0.0452(9) Uani 1 1 d . . .
H49A H -0.1494 0.2503 0.0429 0.054 Uiso 1 1 calc R . .
C50 C -0.1721(3) -0.0067(3) 0.03047(17) 0.0384(8) Uani 1 1 d . . .
H50A H -0.2247 -0.0717 0.0087 0.046 Uiso 1 1 calc R . .
C51 C -0.0611(4) -0.0141(3) 0.07257(18) 0.0442(8) Uani 1 1 d . . .
H51A H -0.0407 -0.0828 0.0789 0.053 Uiso 1 1 calc R . .
C52 C 0.0197(3) 0.0817(4) 0.10543(17) 0.0436(9) Uani 1 1 d . . .
C53 C 0.1051(4) 0.1010(4) 0.22156(19) 0.0574(11) Uani 1 1 d . . .
H53A H 0.0273 0.0494 0.2247 0.069 Uiso 1 1 calc R . .
H53B H 0.0814 0.1747 0.2297 0.069 Uiso 1 1 calc R . .
C54 C 0.1377(4) 0.0784(4) 0.15423(18) 0.0509(10) Uani 1 1 d . . .
H54A H 0.1658 0.0063 0.1461 0.061 Uiso 1 1 calc R . .
H54B H 0.2110 0.1331 0.1494 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.275(2) 2_656 ?
Cd1 O6 2.305(2) . ?
Cd1 N2 2.320(3) . ?
Cd1 N3 2.331(3) . ?
Cd1 O11 2.369(2) 2_866 ?
Cd1 O12 2.412(2) 2_866 ?
Cd1 C30 2.721(3) 2_866 ?
Cd2 N4 2.266(3) 1_756 ?
Cd2 O7 2.266(2) . ?
Cd2 N1 2.286(3) . ?
Cd2 O1 2.288(3) 2_767 ?
Cd2 O2 2.374(2) 1_645 ?
Cd3 O3 2.242(3) 1_655 ?
Cd3 O10 2.259(3) 2_967 ?
Cd3 O8 2.299(2) . ?
Cd3 OW1 2.352(2) . ?
Cd3 O9 2.393(2) . ?
Cd3 O4 2.617(3) 1_655 ?
Cd3 O9 2.634(3) 2_967 ?
Cd3 C14 2.759(3) 1_655 ?
O1 C13 1.258(4) . ?
O1 Cd2 2.288(3) 2_767 ?
O2 C13 1.245(4) . ?
O2 Cd2 2.374(2) 1_465 ?
O3 C14 1.254(4) . ?
O3 Cd3 2.242(3) 1_455 ?
O4 C14 1.219(4) . ?
O4 Cd3 2.617(3) 1_455 ?
O5 C15 1.260(4) . ?
O5 Cd1 2.275(2) 2_656 ?
O6 C15 1.248(4) . ?
O7 C28 1.266(4) . ?
O8 C28 1.249(4) . ?
O9 C29 1.255(4) . ?
O9 Cd3 2.634(3) 2_967 ?
O10 C29 1.239(4) . ?
O10 Cd3 2.259(3) 2_967 ?
O11 C30 1.254(4) . ?
O11 Cd1 2.369(2) 2_866 ?
O12 C30 1.247(4) . ?
O12 Cd1 2.412(2) 2_866 ?
O13 C7 1.376(4) . ?
O13 C6 1.390(4) . ?
O14 C17 1.385(4) . ?
O14 C26 1.393(4) . ?
N1 C35 1.332(4) . ?
N1 C31 1.336(5) . ?
N2 C40 1.331(5) . ?
N2 C39 1.333(5) . ?
N3 C43 1.333(5) . ?
N3 C47 1.340(5) . ?
N4 C50 1.339(4) . ?
N4 C49 1.349(5) . ?
N4 Cd2 2.266(3) 1_354 ?
C1 C6 1.380(5) . ?
C1 C2 1.401(4) . ?
C2 C3 1.396(4) . ?
C2 C14 1.506(4) . ?
C3 C4 1.388(4) . ?
C3 C13 1.499(4) . ?
C4 C5 1.378(5) . ?
C5 C6 1.372(6) . ?
C7 C8 1.373(5) . ?
C7 C12 1.381(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.381(4) . ?
C10 C11 1.395(4) . ?
C10 C15 1.492(4) . ?
C11 C12 1.382(5) . ?
C14 Cd3 2.759(3) 1_455 ?
C16 C21 1.372(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.376(5) . ?
C18 C19 1.407(4) . ?
C19 C20 1.395(4) . ?
C19 C29 1.511(4) . ?
C20 C21 1.386(4) . ?
C20 C28 1.501(4) . ?
C22 C23 1.374(5) . ?
C22 C27 1.383(5) . ?
C23 C24 1.388(5) . ?
C23 C30 1.506(4) . ?
C24 C25 1.394(5) . ?
C25 C26 1.374(5) . ?
C26 C27 1.375(5) . ?
C30 Cd1 2.721(3) 2_866 ?
C31 C32 1.370(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.394(5) . ?
C33 C41 1.506(4) . ?
C34 C35 1.368(5) . ?
C36 C40 1.373(5) . ?
C36 C37 1.387(5) . ?
C37 C38 1.384(5) . ?
C37 C42 1.506(4) . ?
C38 C39 1.370(5) . ?
C41 C42 1.490(5) . ?
C43 C44 1.386(5) . ?
C44 C45 1.374(5) . ?
C45 C46 1.380(5) . ?
C45 C53 1.502(5) . ?
C46 C47 1.377(5) . ?
C48 C49 1.382(5) . ?
C48 C52 1.384(5) . ?
C50 C51 1.382(5) . ?
C51 C52 1.389(6) . ?
C52 C54 1.504(5) . ?
C53 C54 1.490(6) . ?

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 Cd1 O6 128.18(8) 2_656 . ?
O5 Cd1 N2 92.38(10) 2_656 . ?
O6 Cd1 N2 88.19(10) . . ?
O5 Cd1 N3 88.59(10) 2_656 . ?
O6 Cd1 N3 86.89(10) . . ?
N2 Cd1 N3 174.41(9) . . ?
O5 Cd1 O11 142.59(8) 2_656 2_866 ?
O6 Cd1 O11 89.22(9) . 2_866 ?
N2 Cd1 O11 87.75(10) . 2_866 ?
N3 Cd1 O11 94.82(10) . 2_866 ?
O5 Cd1 O12 88.17(8) 2_656 2_866 ?
O6 Cd1 O12 143.36(9) . 2_866 ?
N2 Cd1 O12 95.49(10) . 2_866 ?
N3 Cd1 O12 90.04(9) . 2_866 ?
O11 Cd1 O12 54.66(9) 2_866 2_866 ?
O5 Cd1 C30 115.23(9) 2_656 2_866 ?
O6 Cd1 C30 116.58(10) . 2_866 ?
N2 Cd1 C30 90.62(10) . 2_866 ?
N3 Cd1 C30 93.94(9) . 2_866 ?
O11 Cd1 C30 27.43(9) 2_866 2_866 ?
O12 Cd1 C30 27.28(9) 2_866 2_866 ?
N4 Cd2 O7 92.16(9) 1_756 . ?
N4 Cd2 N1 172.32(10) 1_756 . ?
O7 Cd2 N1 81.19(9) . . ?
N4 Cd2 O1 92.02(10) 1_756 2_767 ?
O7 Cd2 O1 116.18(8) . 2_767 ?
N1 Cd2 O1 94.36(10) . 2_767 ?
N4 Cd2 O2 88.98(10) 1_756 1_645 ?
O7 Cd2 O2 119.56(9) . 1_645 ?
N1 Cd2 O2 90.97(10) . 1_645 ?
O1 Cd2 O2 124.16(8) 2_767 1_645 ?
O3 Cd3 O10 140.53(11) 1_655 2_967 ?
O3 Cd3 O8 88.30(10) 1_655 . ?
O10 Cd3 O8 130.93(9) 2_967 . ?
O3 Cd3 OW1 93.56(12) 1_655 . ?
O10 Cd3 OW1 89.08(10) 2_967 . ?
O8 Cd3 OW1 81.52(9) . . ?
O3 Cd3 O9 91.99(11) 1_655 . ?
O10 Cd3 O9 94.25(9) 2_967 . ?
O8 Cd3 O9 86.66(9) . . ?
OW1 Cd3 O9 166.77(9) . . ?
O3 Cd3 O4 52.58(10) 1_655 1_655 ?
O10 Cd3 O4 87.95(10) 2_967 1_655 ?
O8 Cd3 O4 140.36(8) . 1_655 ?
OW1 Cd3 O4 93.49(10) . 1_655 ?
O9 Cd3 O4 99.41(9) . 1_655 ?
O3 Cd3 O9 162.85(10) 1_655 2_967 ?
O10 Cd3 O9 52.55(9) 2_967 2_967 ?
O8 Cd3 O9 81.20(8) . 2_967 ?
OW1 Cd3 O9 98.22(9) . 2_967 ?
O9 Cd3 O9 73.99(9) . 2_967 ?
O4 Cd3 O9 138.24(8) 1_655 2_967 ?
O3 Cd3 C14 26.53(11) 1_655 1_655 ?
O10 Cd3 C14 113.99(10) 2_967 1_655 ?
O8 Cd3 C14 114.64(10) . 1_655 ?
OW1 Cd3 C14 94.02(10) . 1_655 ?
O9 Cd3 C14 96.30(9) . 1_655 ?
O4 Cd3 C14 26.05(9) 1_655 1_655 ?
O9 Cd3 C14 161.36(9) 2_967 1_655 ?
C13 O1 Cd2 101.47(19) . 2_767 ?
C13 O2 Cd2 168.5(2) . 1_465 ?
C14 O3 Cd3 100.4(2) . 1_455 ?
C14 O4 Cd3 83.5(2) . 1_455 ?
C15 O5 Cd1 104.8(2) . 2_656 ?
C15 O6 Cd1 168.4(2) . . ?
C28 O7 Cd2 115.2(2) . . ?
C28 O8 Cd3 133.99(18) . . ?
C29 O9 Cd3 109.32(18) . . ?
C29 O9 Cd3 83.16(19) . 2_967 ?
Cd3 O9 Cd3 106.01(9) . 2_967 ?
C29 O10 Cd3 101.2(2) . 2_967 ?
C30 O11 Cd1 92.1(2) . 2_866 ?
C30 O12 Cd1 90.32(19) . 2_866 ?
C7 O13 C6 119.5(3) . . ?
C17 O14 C26 124.3(3) . . ?
C35 N1 C31 116.5(3) . . ?
C35 N1 Cd2 118.9(2) . . ?
C31 N1 Cd2 124.6(2) . . ?
C40 N2 C39 117.0(3) . . ?
C40 N2 Cd1 119.2(2) . . ?
C39 N2 Cd1 123.7(2) . . ?
C43 N3 C47 116.7(3) . . ?
C43 N3 Cd1 121.8(2) . . ?
C47 N3 Cd1 120.9(2) . . ?
C50 N4 C49 117.2(3) . . ?
C50 N4 Cd2 125.5(2) . 1_354 ?
C49 N4 Cd2 117.3(2) . 1_354 ?
C6 C1 C2 119.5(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C14 121.9(3) . . ?
C1 C2 C14 118.6(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C13 117.0(3) . . ?
C2 C3 C13 123.9(3) . . ?
C5 C4 C3 121.5(3) . . ?
C6 C5 C4 119.0(3) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 O13 117.0(3) . . ?
C1 C6 O13 121.4(4) . . ?
C8 C7 O13 116.2(3) . . ?
C8 C7 C12 120.7(3) . . ?
O13 C7 C12 123.1(3) . . ?
C7 C8 C9 120.5(3) . . ?
C8 C9 C10 120.0(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 C15 121.7(3) . . ?
C11 C10 C15 119.2(3) . . ?
C12 C11 C10 121.1(3) . . ?
C7 C12 C11 118.7(3) . . ?
O2 C13 O1 122.1(3) . . ?
O2 C13 C3 119.3(3) . . ?
O1 C13 C3 118.2(3) . . ?
O4 C14 O3 123.4(3) . . ?
O4 C14 C2 121.1(3) . . ?
O3 C14 C2 115.4(3) . . ?
O4 C14 Cd3 70.4(2) . 1_455 ?
O3 C14 Cd3 53.02(18) . 1_455 ?
C2 C14 Cd3 168.4(2) . 1_455 ?
O6 C15 O5 121.9(3) . . ?
O6 C15 C10 120.2(3) . . ?
O5 C15 C10 117.9(3) . . ?
C21 C16 C17 118.4(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 O14 125.5(3) . . ?
C16 C17 O14 112.5(3) . . ?
C17 C18 C19 118.9(3) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 C29 120.4(2) . . ?
C18 C19 C29 119.6(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C28 118.5(2) . . ?
C19 C20 C28 122.9(3) . . ?
C16 C21 C20 122.2(3) . . ?
C23 C22 C27 120.7(4) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 C30 120.8(3) . . ?
C24 C23 C30 120.0(3) . . ?
C23 C24 C25 120.8(3) . . ?
C26 C25 C24 118.3(3) . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 O14 123.0(3) . . ?
C27 C26 O14 115.1(3) . . ?
C26 C27 C22 119.3(4) . . ?
O8 C28 O7 123.9(3) . . ?
O8 C28 C20 120.9(3) . . ?
O7 C28 C20 115.2(3) . . ?
O10 C29 O9 123.1(3) . . ?
O10 C29 C19 118.2(3) . . ?
O9 C29 C19 118.7(3) . . ?
O12 C30 O11 122.7(3) . . ?
O12 C30 C23 118.7(3) . . ?
O11 C30 C23 118.6(3) . . ?
O12 C30 Cd1 62.40(16) . 2_866 ?
O11 C30 Cd1 60.44(16) . 2_866 ?
C23 C30 Cd1 176.4(2) . 2_866 ?
N1 C31 C32 123.1(3) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 116.4(3) . . ?
C32 C33 C41 120.3(3) . . ?
C34 C33 C41 123.3(3) . . ?
C35 C34 C33 119.2(3) . . ?
N1 C35 C34 124.4(3) . . ?
C40 C36 C37 119.7(4) . . ?
C38 C37 C36 116.6(3) . . ?
C38 C37 C42 119.7(3) . . ?
C36 C37 C42 123.6(3) . . ?
C39 C38 C37 120.1(3) . . ?
N2 C39 C38 123.1(3) . . ?
N2 C40 C36 123.4(4) . . ?
C42 C41 C33 114.7(3) . . ?
C41 C42 C37 116.7(3) . . ?
N3 C43 C44 123.2(3) . . ?
C45 C44 C43 120.2(4) . . ?
C44 C45 C46 116.4(3) . . ?
C44 C45 C53 121.2(4) . . ?
C46 C45 C53 122.4(4) . . ?
C47 C46 C45 120.6(4) . . ?
N3 C47 C46 122.9(3) . . ?
C49 C48 C52 120.1(4) . . ?
N4 C49 C48 122.6(3) . . ?
N4 C50 C51 123.2(3) . . ?
C50 C51 C52 119.7(3) . . ?
C48 C52 C51 117.2(3) . . ?
C48 C52 C54 121.0(4) . . ?
C51 C52 C54 121.8(4) . . ?
C54 C53 C45 115.6(3) . . ?
C53 C54 C52 111.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.176
_database_code_depnum_ccdc_archive 'CCDC 1022512'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 Mn2 N2 O16'
_chemical_formula_weight         944.60

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.5688(7)
_cell_length_b                   14.2833(9)
_cell_length_c                   9.8497(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.280(3)
_cell_angle_gamma                90.00
_cell_volume                     2016.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11081
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         24.98
_reflns_number_total             3538
_reflns_number_gt                3115
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0875P)²+7.1297P] 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         3538
_refine_ls_number_parameters     284
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.43216(4) 0.16315(4) -0.00749(6) 0.0236(2) Uani 1 1 d . . .
O1 O 0.30835(19) 0.2324(2) 0.0849(3) 0.0350(7) Uani 1 1 d . . .
O2 O 0.2799(2) 0.1392(2) -0.0960(3) 0.0366(7) Uani 1 1 d . . .
O3 O -0.50819(18) 0.0705(2) -0.1307(3) 0.0312(7) Uani 1 1 d . . .
O4 O -0.4157(2) -0.0526(2) -0.1371(3) 0.0330(7) Uani 1 1 d . . .
O5 O -0.4645(2) 0.1148(2) -0.4236(3) 0.0394(7) Uani 1 1 d . . .
O6 O -0.4621(2) 0.2675(2) -0.3722(3) 0.0376(7) Uani 1 1 d . . .
O7 O -0.12054(19) 0.1363(3) 0.0752(3) 0.0404(8) Uani 1 1 d . . .
N1 N 0.3494(4) 0.4500(4) -0.0056(9) 0.153(5) Uani 1 1 d D . .
H1A H 0.3873 0.4930 -0.0335 0.080 Uiso 1 1 calc R . .
H1B H 0.3838 0.3977 0.0132 0.080 Uiso 1 1 calc R . .
C1 C 0.1532(3) 0.1740(3) 0.0179(4) 0.0278(9) Uani 1 1 d . . .
C2 C 0.1208(3) 0.2157(3) 0.1280(4) 0.0335(9) Uani 1 1 d . . .
H2A H 0.1612 0.2517 0.1909 0.040 Uiso 1 1 calc R . .
C3 C 0.0292(3) 0.2041(3) 0.1451(5) 0.0353(10) Uani 1 1 d . . .
H3A H 0.0081 0.2317 0.2193 0.042 Uiso 1 1 calc R . .
C4 C -0.0308(3) 0.1510(3) 0.0502(4) 0.0310(9) Uani 1 1 d . . .
C5 C -0.0003(3) 0.1090(3) -0.0601(5) 0.0359(10) Uani 1 1 d . . .
H5A H -0.0412 0.0739 -0.1235 0.043 Uiso 1 1 calc R . .
C6 C 0.0917(3) 0.1198(3) -0.0754(4) 0.0339(9) Uani 1 1 d . . .
H6A H 0.1128 0.0907 -0.1485 0.041 Uiso 1 1 calc R . .
C7 C -0.1941(3) 0.1460(3) -0.0360(4) 0.0305(9) Uani 1 1 d . . .
C8 C -0.1954(3) 0.2160(3) -0.1331(5) 0.0369(10) Uani 1 1 d . . .
H8A H -0.1438 0.2546 -0.1314 0.044 Uiso 1 1 calc R . .
C9 C -0.2744(3) 0.2281(3) -0.2328(5) 0.0336(9) Uani 1 1 d . . .
H9A H -0.2759 0.2756 -0.2977 0.040 Uiso 1 1 calc R . .
C10 C -0.3519(3) 0.1701(3) -0.2375(4) 0.0254(8) Uani 1 1 d . . .
C11 C -0.3488(3) 0.0982(3) -0.1408(4) 0.0238(8) Uani 1 1 d . . .
C12 C -0.2690(3) 0.0862(3) -0.0397(4) 0.0276(8) Uani 1 1 d . . .
H12A H -0.2664 0.0382 0.0247 0.033 Uiso 1 1 calc R . .
C13 C 0.2531(3) 0.1827(3) 0.0007(4) 0.0286(9) Uani 1 1 d . . .
C14 C -0.4310(3) 0.0336(3) -0.1363(4) 0.0229(8) Uani 1 1 d . . .
C15 C -0.4333(3) 0.1842(3) -0.3542(4) 0.0265(8) Uani 1 1 d . . .
C16 C 0.3299(4) 0.4839(8) 0.1290(7) 0.155(6) Uani 1 1 d D . .
C17 C 0.2357(5) 0.5273(5) 0.1314(7) 0.126(4) Uani 1 1 d D . .
H17A H 0.2451 0.5934 0.1515 0.080 Uiso 1 1 calc R . .
H17B H 0.2112 0.4997 0.2075 0.080 Uiso 1 1 calc R . .
C18 C 0.1620(3) 0.5182(6) 0.0030(5) 0.0698(19) Uani 1 1 d D . .
H18 H 0.1445 0.4558 0.0309 0.080 Uiso 1 1 calc R . .
C19 C 0.1876(3) 0.4794(6) -0.1297(6) 0.083(2) Uani 1 1 d D . .
H19A H 0.1377 0.4375 -0.1698 0.080 Uiso 1 1 calc R . .
H19B H 0.1866 0.5315 -0.1929 0.080 Uiso 1 1 calc R . .
C20 C 0.2778(4) 0.4280(5) -0.1282(6) 0.084(2) Uani 1 1 d D . .
H20A H 0.2657 0.3612 -0.1304 0.080 Uiso 1 1 calc R . .
H20B H 0.3020 0.4440 -0.2109 0.080 Uiso 1 1 calc R . .
C21 C 0.0632(5) 0.5540(8) -0.0034(12) 0.131(5) Uani 1 1 d D . .
C22 C 0.0144(9) 0.4596(9) 0.0568(13) 0.061(3) Uiso 0.50 1 d P . .
OW1 O 0.4224(2) 0.2772(2) -0.1580(3) 0.0381(7) 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
Mn1 O3 2.087(3) 1_655 ?
Mn1 O6 2.097(3) 4_666 ?
Mn1 O4 2.167(3) 3 ?
Mn1 OW1 2.190(3) . ?
Mn1 O2 2.260(3) . ?
Mn1 O1 2.376(3) . ?
Mn1 C13 2.639(4) . ?
O1 C13 1.266(5) . ?
O2 C13 1.256(5) . ?
O3 C14 1.252(5) . ?
O3 Mn1 2.087(3) 1_455 ?
O4 C14 1.252(5) . ?
O4 Mn1 2.167(3) 3 ?
O5 C15 1.243(5) . ?
O6 C15 1.264(5) . ?
O6 Mn1 2.097(3) 4_465 ?
O7 C4 1.389(5) . ?
O7 C7 1.396(5) . ?
N1 C20 1.483(2) . ?
N1 C16 1.485(2) . ?
C1 C2 1.391(6) . ?
C1 C6 1.398(6) . ?
C1 C13 1.501(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.386(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.383(6) . ?
C7 C12 1.380(6) . ?
C7 C8 1.382(6) . ?
C8 C9 1.385(6) . ?
C9 C10 1.394(6) . ?
C10 C11 1.396(6) . ?
C10 C15 1.511(5) . ?
C11 C12 1.400(5) . ?
C11 C14 1.518(5) . ?
C16 C17 1.510(2) . ?
C17 C18 1.511(2) . ?
C18 C21 1.518(2) . ?
C18 C19 1.526(2) . ?
C19 C20 1.503(2) . ?
C21 C22 1.176(15) 3_565 ?
C21 C22 1.681(16) . ?
C22 C21 1.176(15) 3_565 ?
C22 C22 1.61(3) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O6 109.50(12) 1_655 4_666 ?
O3 Mn1 O4 91.51(11) 1_655 3 ?
O6 Mn1 O4 94.66(12) 4_666 3 ?
O3 Mn1 OW1 93.51(12) 1_655 . ?
O6 Mn1 OW1 91.75(12) 4_666 . ?
O4 Mn1 OW1 170.06(12) 3 . ?
O3 Mn1 O2 99.30(11) 1_655 . ?
O6 Mn1 O2 151.16(12) 4_666 . ?
O4 Mn1 O2 85.83(12) 3 . ?
OW1 Mn1 O2 84.89(12) . . ?
O3 Mn1 O1 155.50(11) 1_655 . ?
O6 Mn1 O1 94.71(11) 4_666 . ?
O4 Mn1 O1 82.59(11) 3 . ?
OW1 Mn1 O1 89.32(11) . . ?
O2 Mn1 O1 56.69(11) . . ?
O3 Mn1 C13 126.96(12) 1_655 . ?
O6 Mn1 C13 123.30(13) 4_666 . ?
O4 Mn1 C13 80.30(12) 3 . ?
OW1 Mn1 C13 89.83(12) . . ?
O2 Mn1 C13 28.38(12) . . ?
O1 Mn1 C13 28.63(12) . . ?
C13 O1 Mn1 87.3(2) . . ?
C13 O2 Mn1 92.8(2) . . ?
C14 O3 Mn1 139.7(3) . 1_455 ?
C14 O4 Mn1 132.2(3) . 3 ?
C15 O6 Mn1 136.2(3) . 4_465 ?
C4 O7 C7 117.5(3) . . ?
C20 N1 C16 125.3(6) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 C13 121.6(4) . . ?
C6 C1 C13 119.5(4) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 C4 119.3(4) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 O7 121.3(4) . . ?
C3 C4 O7 117.6(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C6 C1 120.7(4) . . ?
C12 C7 C8 121.1(4) . . ?
C12 C7 O7 116.9(4) . . ?
C8 C7 O7 121.9(4) . . ?
C7 C8 C9 119.2(4) . . ?
C8 C9 C10 121.0(4) . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 C15 117.9(4) . . ?
C11 C10 C15 122.8(3) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 C14 122.5(3) . . ?
C12 C11 C14 117.7(3) . . ?
C7 C12 C11 119.7(4) . . ?
O2 C13 O1 121.8(4) . . ?
O2 C13 C1 119.0(4) . . ?
O1 C13 C1 119.2(4) . . ?
O2 C13 Mn1 58.8(2) . . ?
O1 C13 Mn1 64.1(2) . . ?
C1 C13 Mn1 168.2(3) . . ?
O4 C14 O3 125.2(4) . . ?
O4 C14 C11 117.1(3) . . ?
O3 C14 C11 117.7(3) . . ?
O5 C15 O6 126.5(4) . . ?
O5 C15 C10 118.2(4) . . ?
O6 C15 C10 115.3(4) . . ?
N1 C16 C17 117.9(5) . . ?
C16 C17 C18 117.6(5) . . ?
C17 C18 C21 122.2(7) . . ?
C17 C18 C19 120.2(5) . . ?
C21 C18 C19 117.5(5) . . ?
C20 C19 C18 121.1(5) . . ?
N1 C20 C19 113.0(5) . . ?
C22 C21 C18 142.4(13) 3_565 . ?
C22 C21 C22 65.9(11) 3_565 . ?
C18 C21 C22 99.9(7) . . ?
C21 C22 C22 72.3(11) 3_565 3_565 ?
C21 C22 C21 114.1(11) 3_565 . ?
C22 C22 C21 41.8(7) 3_565 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 1022513'
