# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1028310'
_audit_update_record             
;
2014-10-09 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 N4 O14 Zn3'
_chemical_formula_weight         992.84

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.4302(13)
_cell_length_b                   9.5516(9)
_cell_length_c                   15.5504(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9860(10)
_cell_angle_gamma                90.00
_cell_volume                     2088.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      31.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18749
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         30.00
_reflns_number_total             6099
_reflns_number_gt                5348
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0424P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6099
_refine_ls_number_parameters     327
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.088
_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 0.358767(11) 0.532095(18) 0.128575(10) 0.01099(6) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 0.0000 0.00980(6) Uani 1 2 d S . .
C1 C 0.23071(10) 0.31269(16) -0.09999(9) 0.0144(3) Uani 1 1 d . . .
C2 C 0.26286(11) 0.25347(19) -0.16997(10) 0.0193(3) Uani 1 1 d . . .
H2 H 0.3285 0.2571 -0.1706 0.023 Uiso 1 1 calc R . .
C3 C 0.19887(11) 0.18932(18) -0.23862(10) 0.0192(3) Uani 1 1 d . . .
H3 H 0.2206 0.1496 -0.2866 0.023 Uiso 1 1 calc R . .
C4 C 0.10275(10) 0.18314(17) -0.23721(9) 0.0150(3) Uani 1 1 d . . .
C5 C 0.07056(10) 0.24339(18) -0.16809(10) 0.0182(3) Uani 1 1 d . . .
H5 H 0.0049 0.2396 -0.1677 0.022 Uiso 1 1 calc R . .
C6 C 0.13389(10) 0.30918(18) -0.09957(10) 0.0181(3) Uani 1 1 d . . .
H6 H 0.1116 0.3515 -0.0527 0.022 Uiso 1 1 calc R . .
C7 C 0.29987(10) 0.37939(15) -0.02445(8) 0.0127(3) Uani 1 1 d . . .
C8 C 0.03392(10) 0.11031(16) -0.31024(9) 0.0139(3) Uani 1 1 d . . .
C9 C 0.53846(11) 0.99264(17) 0.09039(10) 0.0168(3) Uani 1 1 d . . .
H9 H 0.5646 0.9877 0.1521 0.020 Uiso 1 1 calc R . .
C10 C 0.48112(10) 0.88447(16) 0.04801(10) 0.0150(3) Uani 1 1 d . . .
C11 C 0.44262(10) 0.89208(16) -0.04229(10) 0.0162(3) Uani 1 1 d . . .
H11 H 0.4033 0.8185 -0.0712 0.019 Uiso 1 1 calc R . .
C12 C 0.45884(10) 0.76304(16) 0.10056(10) 0.0150(3) Uani 1 1 d . . .
C13 C 0.31759(11) 0.65643(17) 0.28796(10) 0.0189(3) Uani 1 1 d . . .
H13 H 0.3799 0.6937 0.2950 0.023 Uiso 1 1 calc R . .
C14 C 0.26992(12) 0.67542(19) 0.35509(11) 0.0228(3) Uani 1 1 d . . .
H14 H 0.2989 0.7251 0.4071 0.027 Uiso 1 1 calc R . .
C15 C 0.17908(13) 0.6206(2) 0.34489(12) 0.0255(3) Uani 1 1 d . . .
H15 H 0.1451 0.6315 0.3901 0.031 Uiso 1 1 calc R . .
C16 C 0.13841(12) 0.54933(19) 0.26756(13) 0.0246(3) Uani 1 1 d . . .
H16 H 0.0762 0.5113 0.2591 0.029 Uiso 1 1 calc R . .
C17 C 0.19027(11) 0.53480(17) 0.20320(11) 0.0198(3) Uani 1 1 d . . .
H17 H 0.1625 0.4864 0.1503 0.024 Uiso 1 1 calc R . .
C18 C 0.8924(4) 0.1688(7) 0.1308(3) 0.0677(18) Uani 0.551(5) 1 d PD A 1
H18A H 0.9333 0.0857 0.1399 0.102 Uiso 0.551(5) 1 calc PR A 1
H18B H 0.8281 0.1427 0.1356 0.102 Uiso 0.551(5) 1 calc PR A 1
H18C H 0.9181 0.2391 0.1757 0.102 Uiso 0.551(5) 1 calc PR A 1
C19 C 0.8133(3) 0.1795(5) -0.0294(3) 0.0472(12) Uani 0.551(5) 1 d PD A 1
H19A H 0.8218 0.2222 -0.0844 0.071 Uiso 0.551(5) 1 calc PR A 1
H19B H 0.7516 0.2075 -0.0185 0.071 Uiso 0.551(5) 1 calc PR A 1
H19C H 0.8156 0.0774 -0.0343 0.071 Uiso 0.551(5) 1 calc PR A 1
C20 C 0.9524(3) 0.3218(6) 0.0339(3) 0.0306(10) Uani 0.551(5) 1 d PD A 1
H20 H 0.9419 0.3617 -0.0234 0.037 Uiso 0.551(5) 1 calc PR A 1
N2 N 0.8891(4) 0.2263(7) 0.0437(3) 0.0278(12) Uani 0.551(5) 1 d PD A 1
O7 O 1.0209(7) 0.3665(13) 0.0853(8) 0.043(2) Uani 0.551(5) 1 d PD A 1
C18' C 0.9589(4) 0.0766(6) 0.0206(5) 0.0544(18) Uani 0.449(5) 1 d PD A 2
H18D H 1.0243 0.1074 0.0238 0.082 Uiso 0.449(5) 1 calc PR A 2
H18E H 0.9316 0.0403 -0.0386 0.082 Uiso 0.449(5) 1 calc PR A 2
H18F H 0.9587 0.0028 0.0643 0.082 Uiso 0.449(5) 1 calc PR A 2
C19' C 0.8010(4) 0.1725(9) 0.0295(7) 0.076(2) Uani 0.449(5) 1 d PDU A 2
H19D H 0.7679 0.2621 0.0158 0.114 Uiso 0.449(5) 1 calc PR A 2
H19E H 0.7892 0.1354 0.0848 0.114 Uiso 0.449(5) 1 calc PR A 2
H19F H 0.7776 0.1059 -0.0184 0.114 Uiso 0.449(5) 1 calc PR A 2
C20' C 0.9427(5) 0.3180(8) 0.0681(5) 0.0420(16) Uani 0.449(5) 1 d PD A 2
H20' H 0.9037 0.3902 0.0829 0.050 Uiso 0.449(5) 1 calc PR A 2
N2' N 0.9029(6) 0.1936(9) 0.0388(7) 0.049(3) Uani 0.449(5) 1 d PD A 2
O7' O 1.0277(8) 0.3394(15) 0.0759(8) 0.0297(17) Uani 0.449(5) 1 d PD A 2
N1 N 0.27891(9) 0.58708(14) 0.21300(8) 0.0158(2) Uani 1 1 d . . .
O1 O 0.26471(7) 0.44693(12) 0.03127(7) 0.0152(2) Uani 1 1 d . . .
O2 O 0.38695(7) 0.36302(11) -0.01939(7) 0.0145(2) Uani 1 1 d . . .
O3 O -0.04972(7) 0.09213(13) -0.29826(7) 0.0171(2) Uani 1 1 d . . .
O4 O 0.06320(7) 0.07233(12) -0.37649(7) 0.0157(2) Uani 1 1 d . . .
O5 O 0.41824(7) 0.65528(11) 0.05483(7) 0.0139(2) Uani 1 1 d . . .
O6 O 0.47393(9) 0.76700(13) 0.18145(7) 0.0237(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9419(11) 4_666 ?
Zn1 O1 1.9673(10) . ?
Zn1 O5 1.9694(10) . ?
Zn1 N1 2.0018(13) . ?
Zn2 O4 2.0519(10) 4_666 ?
Zn2 O4 2.0520(10) 2_554 ?
Zn2 O2 2.0599(10) . ?
Zn2 O2 2.0599(10) 3_665 ?
Zn2 O5 2.1841(10) . ?
Zn2 O5 2.1841(10) 3_665 ?
C1 C2 1.395(2) . ?
C1 C6 1.399(2) . ?
C1 C7 1.5017(18) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 C8 1.5010(19) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.2510(17) . ?
C7 O1 1.2736(18) . ?
C8 O4 1.2518(18) . ?
C8 O3 1.2739(17) . ?
C9 C11 1.392(2) 3_675 ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 C12 1.495(2) . ?
C11 C9 1.392(2) 3_675 ?
C11 H11 0.9500 . ?
C12 O6 1.2280(19) . ?
C12 O5 1.3120(18) . ?
C13 N1 1.3478(19) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.350(2) . ?
C17 H17 0.9500 . ?
C18 N2 1.453(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.459(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O7 1.202(9) . ?
C20 N2 1.323(7) . ?
C20 H20 0.9500 . ?
C18' N2' 1.443(9) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' N2' 1.458(9) . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' O7' 1.223(11) . ?
C20' N2' 1.353(10) . ?
C20' H20' 0.9500 . ?
O3 Zn1 1.9418(11) 4_565 ?
O4 Zn2 2.0519(10) 2_544 ?

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 Zn1 O1 117.31(5) 4_666 . ?
O3 Zn1 O5 112.23(4) 4_666 . ?
O1 Zn1 O5 96.59(4) . . ?
O3 Zn1 N1 101.07(5) 4_666 . ?
O1 Zn1 N1 102.33(5) . . ?
O5 Zn1 N1 127.99(5) . . ?
O4 Zn2 O4 180.00(6) 4_666 2_554 ?
O4 Zn2 O2 95.39(4) 4_666 . ?
O4 Zn2 O2 84.61(4) 2_554 . ?
O4 Zn2 O2 84.61(4) 4_666 3_665 ?
O4 Zn2 O2 95.39(4) 2_554 3_665 ?
O2 Zn2 O2 180.0 . 3_665 ?
O4 Zn2 O5 91.65(4) 4_666 . ?
O4 Zn2 O5 88.36(4) 2_554 . ?
O2 Zn2 O5 90.51(4) . . ?
O2 Zn2 O5 89.49(4) 3_665 . ?
O4 Zn2 O5 88.36(4) 4_666 3_665 ?
O4 Zn2 O5 91.64(4) 2_554 3_665 ?
O2 Zn2 O5 89.49(4) . 3_665 ?
O2 Zn2 O5 90.51(4) 3_665 3_665 ?
O5 Zn2 O5 180.0 . 3_665 ?
C2 C1 C6 120.10(13) . . ?
C2 C1 C7 120.21(13) . . ?
C6 C1 C7 119.69(13) . . ?
C3 C2 C1 119.92(14) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.96(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.15(13) . . ?
C5 C4 C8 119.89(13) . . ?
C3 C4 C8 119.97(13) . . ?
C4 C5 C6 120.32(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.54(14) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 O1 124.65(12) . . ?
O2 C7 C1 118.54(13) . . ?
O1 C7 C1 116.79(12) . . ?
O4 C8 O3 125.94(13) . . ?
O4 C8 C4 117.95(12) . . ?
O3 C8 C4 116.11(12) . . ?
C11 C9 C10 119.98(14) 3_675 . ?
C11 C9 H9 120.0 3_675 . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.92(14) . . ?
C11 C10 C12 120.41(13) . . ?
C9 C10 C12 119.65(13) . . ?
C10 C11 C9 120.10(14) . 3_675 ?
C10 C11 H11 120.0 . . ?
C9 C11 H11 120.0 3_675 . ?
O6 C12 O5 122.28(14) . . ?
O6 C12 C10 121.72(14) . . ?
O5 C12 C10 115.92(13) . . ?
N1 C13 C14 122.47(15) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 118.75(15) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 119.19(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.82(16) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N1 C17 C16 122.26(16) . . ?
N1 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O7 C20 N2 130.9(8) . . ?
O7 C20 H20 114.6 . . ?
N2 C20 H20 114.6 . . ?
C20 N2 C18 119.3(5) . . ?
C20 N2 C19 122.5(5) . . ?
C18 N2 C19 118.2(5) . . ?
N2' C18' H18D 109.5 . . ?
N2' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
N2' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N2' C19' H19D 109.5 . . ?
N2' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
N2' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
O7' C20' N2' 121.4(9) . . ?
O7' C20' H20' 119.3 . . ?
N2' C20' H20' 119.3 . . ?
C20' N2' C18' 122.1(7) . . ?
C20' N2' C19' 119.8(8) . . ?
C18' N2' C19' 118.0(7) . . ?
C13 N1 C17 118.51(14) . . ?
C13 N1 Zn1 120.57(10) . . ?
C17 N1 Zn1 119.97(11) . . ?
C7 O1 Zn1 114.92(9) . . ?
C7 O2 Zn2 132.92(10) . . ?
C8 O3 Zn1 122.65(10) . 4_565 ?
C8 O4 Zn2 134.97(9) . 2_544 ?
C12 O5 Zn1 110.67(9) . . ?
C12 O5 Zn2 121.99(8) . . ?
Zn1 O5 Zn2 99.55(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
C6 C1 C2 C3 -0.9(3) . . . . ?
C7 C1 C2 C3 178.60(15) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C8 -178.33(15) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C8 C4 C5 C6 179.04(15) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C7 C1 C6 C5 -177.90(15) . . . . ?
C2 C1 C7 O2 -10.1(2) . . . . ?
C6 C1 C7 O2 169.36(14) . . . . ?
C2 C1 C7 O1 171.24(15) . . . . ?
C6 C1 C7 O1 -9.3(2) . . . . ?
C5 C4 C8 O4 171.49(15) . . . . ?
C3 C4 C8 O4 -8.9(2) . . . . ?
C5 C4 C8 O3 -9.0(2) . . . . ?
C3 C4 C8 O3 170.62(15) . . . . ?
C11 C9 C10 C11 -0.2(3) 3_675 . . . ?
C11 C9 C10 C12 -178.23(14) 3_675 . . . ?
C9 C10 C11 C9 0.2(3) . . . 3_675 ?
C12 C10 C11 C9 178.22(14) . . . 3_675 ?
C11 C10 C12 O6 -163.92(15) . . . . ?
C9 C10 C12 O6 14.1(2) . . . . ?
C11 C10 C12 O5 13.0(2) . . . . ?
C9 C10 C12 O5 -169.01(13) . . . . ?
N1 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 N1 0.1(3) . . . . ?
O7 C20 N2 C18 6.3(12) . . . . ?
O7 C20 N2 C19 -176.0(8) . . . . ?
O7' C20' N2' C18' 4.1(14) . . . . ?
O7' C20' N2' C19' -179.4(9) . . . . ?
C14 C13 N1 C17 0.2(2) . . . . ?
C14 C13 N1 Zn1 -168.63(13) . . . . ?
C16 C17 N1 C13 -0.4(2) . . . . ?
C16 C17 N1 Zn1 168.51(13) . . . . ?
O3 Zn1 N1 C13 61.83(13) 4_666 . . . ?
O1 Zn1 N1 C13 -176.75(12) . . . . ?
O5 Zn1 N1 C13 -68.10(14) . . . . ?
O3 Zn1 N1 C17 -106.87(13) 4_666 . . . ?
O1 Zn1 N1 C17 14.55(13) . . . . ?
O5 Zn1 N1 C17 123.20(12) . . . . ?
O2 C7 O1 Zn1 1.54(19) . . . . ?
C1 C7 O1 Zn1 -179.92(10) . . . . ?
O3 Zn1 O1 C7 -58.04(11) 4_666 . . . ?
O5 Zn1 O1 C7 61.18(11) . . . . ?
N1 Zn1 O1 C7 -167.55(10) . . . . ?
O1 C7 O2 Zn2 -50.3(2) . . . . ?
C1 C7 O2 Zn2 131.22(12) . . . . ?
O4 Zn2 O2 C7 111.39(12) 4_666 . . . ?
O4 Zn2 O2 C7 -68.61(12) 2_554 . . . ?
O2 Zn2 O2 C7 -165(4) 3_665 . . . ?
O5 Zn2 O2 C7 19.69(12) . . . . ?
O5 Zn2 O2 C7 -160.31(12) 3_665 . . . ?
O4 C8 O3 Zn1 12.7(2) . . . 4_565 ?
C4 C8 O3 Zn1 -166.85(10) . . . 4_565 ?
O3 C8 O4 Zn2 12.0(3) . . . 2_544 ?
C4 C8 O4 Zn2 -168.43(10) . . . 2_544 ?
O6 C12 O5 Zn1 14.28(17) . . . . ?
C10 C12 O5 Zn1 -162.60(10) . . . . ?
O6 C12 O5 Zn2 -102.14(15) . . . . ?
C10 C12 O5 Zn2 80.99(14) . . . . ?
O3 Zn1 O5 C12 -81.12(10) 4_666 . . . ?
O1 Zn1 O5 C12 155.79(9) . . . . ?
N1 Zn1 O5 C12 44.50(11) . . . . ?
O3 Zn1 O5 Zn2 48.50(6) 4_666 . . . ?
O1 Zn1 O5 Zn2 -74.59(5) . . . . ?
N1 Zn1 O5 Zn2 174.12(5) . . . . ?
O4 Zn2 O5 C12 68.64(11) 4_666 . . . ?
O4 Zn2 O5 C12 -111.36(11) 2_554 . . . ?
O2 Zn2 O5 C12 164.05(11) . . . . ?
O2 Zn2 O5 C12 -15.95(11) 3_665 . . . ?
O5 Zn2 O5 C12 -131(7) 3_665 . . . ?
O4 Zn2 O5 Zn1 -53.18(5) 4_666 . . . ?
O4 Zn2 O5 Zn1 126.82(5) 2_554 . . . ?
O2 Zn2 O5 Zn1 42.23(4) . . . . ?
O2 Zn2 O5 Zn1 -137.77(4) 3_665 . . . ?
O5 Zn2 O5 Zn1 108(7) 3_665 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.125
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1028311'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 Mn3 N4 O16'
_chemical_formula_weight         949.54

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                   9.909(4)
_cell_length_b                   12.597(6)
_cell_length_c                   16.646(7)
_cell_angle_alpha                74.998(7)
_cell_angle_beta                 89.086(7)
_cell_angle_gamma                87.634(7)
_cell_volume                     2005.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8637
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      31.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12632
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6782
_reflns_number_gt                5738
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0702P)²+0.0194P] 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         7066
_refine_ls_number_parameters     529
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2979
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.045

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 0.93670(5) 0.28389(4) 0.39672(3) 0.0206(3) Uani 1 1 d U . .
Mn2 Mn 1.0000 0.5000 0.5000 0.0206(3) Uani 1 2 d SU . .
Mn3 Mn 0.5000 1.0000 0.0000 0.0177(3) Uani 1 2 d SU . .
Mn4 Mn 0.41057(5) 1.21795(4) 0.10137(3) 0.0230(3) Uani 1 1 d . . .
C1 C 0.3828(4) 0.5255(3) 0.4510(2) 0.0250(8) Uani 1 1 d U . .
H1A H 0.3027 0.5401 0.4187 0.030 Uiso 1 1 calc R . .
C2 C 0.4975(3) 0.4827(3) 0.4212(2) 0.0229(7) Uani 1 1 d U . .
H2A H 0.4977 0.4732 0.3664 0.027 Uiso 1 1 calc R . .
C3 C 0.6146(3) 0.4529(3) 0.4701(2) 0.0192(7) Uani 1 1 d U . .
C4 C 0.7363(4) 0.4017(3) 0.43658(19) 0.0197(8) Uani 1 1 d U . .
C5 C 0.7753(6) 0.2091(5) 0.1640(3) 0.0711(18) Uani 1 1 d . . .
H5A H 0.7568 0.1759 0.2229 0.107 Uiso 1 1 calc R . .
H5B H 0.7798 0.1516 0.1339 0.107 Uiso 1 1 calc R . .
H5C H 0.7029 0.2632 0.1408 0.107 Uiso 1 1 calc R . .
C6 C 0.9515(5) 0.3200(4) 0.0736(3) 0.0417(11) Uani 1 1 d U . .
H6A H 1.0385 0.3525 0.0775 0.063 Uiso 1 1 calc R . .
H6B H 0.8850 0.3781 0.0479 0.063 Uiso 1 1 calc R . .
H6C H 0.9619 0.2673 0.0395 0.063 Uiso 1 1 calc R . .
C7 C 0.9760(4) 0.2574(3) 0.2203(2) 0.0329(9) Uani 1 1 d . . .
H7A H 1.0613 0.2905 0.2127 0.039 Uiso 1 1 calc R . .
C8 C 0.7263(5) 0.1806(3) 0.6251(3) 0.0446(12) Uani 1 1 d . . .
H8A H 0.6879 0.2109 0.5697 0.067 Uiso 1 1 calc R . .
H8B H 0.7573 0.2406 0.6468 0.067 Uiso 1 1 calc R . .
H8C H 0.6572 0.1406 0.6624 0.067 Uiso 1 1 calc R . .
C9 C 0.9162(5) 0.0491(3) 0.6963(3) 0.0462(12) Uani 1 1 d . . .
H9A H 0.9887 0.0008 0.6834 0.069 Uiso 1 1 calc R . .
H9B H 0.8538 0.0055 0.7367 0.069 Uiso 1 1 calc R . .
H9C H 0.9550 0.1047 0.7198 0.069 Uiso 1 1 calc R . .
C10 C 0.8858(5) 0.0875(3) 0.5458(2) 0.0415(11) Uani 1 1 d . . .
H10A H 0.9598 0.0371 0.5456 0.050 Uiso 1 1 calc R . .
C11 C 0.7640(4) 0.8008(3) 0.4043(2) 0.0300(9) Uani 1 1 d . . .
C12 C 0.7320(4) 0.9098(3) 0.3948(3) 0.0302(9) Uani 1 1 d . . .
H12A H 0.7593 0.9440 0.4362 0.036 Uiso 1 1 calc R . .
C13 C 0.6620(5) 0.9711(3) 0.3277(3) 0.0367(10) Uani 1 1 d . . .
H13A H 0.6397 1.0466 0.3229 0.044 Uiso 1 1 calc R . .
C14 C 0.6229(4) 0.9204(3) 0.26498(17) 0.0203(7) Uani 1 1 d . . .
C15 C 0.6460(4) 0.8117(3) 0.2769(2) 0.0315(9) Uani 1 1 d . . .
H15A H 0.6135 0.7769 0.2371 0.038 Uiso 1 1 calc R . .
C16 C 0.7162(4) 0.7483(3) 0.3458(2) 0.0259(8) Uani 1 1 d . . .
H16A H 0.7313 0.6714 0.3532 0.031 Uiso 1 1 calc R . .
C17 C 0.8492(4) 0.7305(3) 0.4771(2) 0.0257(8) Uani 1 1 d . . .
C18 C 0.5469(4) 0.9913(3) 0.1879(2) 0.0247(8) Uani 1 1 d U . .
C19 C -0.1139(3) 0.9726(2) 0.0492(2) 0.0197(7) Uani 1 1 d U . .
H19A H -0.1916 0.9525 0.0830 0.024 Uiso 1 1 calc R . .
C20 C -0.0076(4) 1.0222(3) 0.0796(2) 0.0225(8) Uani 1 1 d U . .
H20A H -0.0141 1.0378 0.1325 0.027 Uiso 1 1 calc R . .
C21 C 0.1074(4) 1.0477(3) 0.0299(2) 0.0220(7) Uani 1 1 d . . .
C22 C 0.2224(4) 1.1009(2) 0.06069(18) 0.0180(7) Uani 1 1 d U . .
C23 C 0.7088(3) 1.3032(3) -0.1026(2) 0.0228(8) Uani 1 1 d U . .
C24 C 0.7078(6) 1.4136(3) -0.1204(3) 0.0479(13) Uani 1 1 d . . .
H24A H 0.6592 1.4502 -0.0851 0.058 Uiso 1 1 calc R . .
C25 C 0.7771(5) 1.4765(3) -0.1901(3) 0.0367(10) Uani 1 1 d . . .
H25A H 0.7698 1.5546 -0.2041 0.044 Uiso 1 1 calc R . .
C26 C 0.8575(4) 1.4214(3) -0.2387(2) 0.0237(8) Uani 1 1 d U . .
C27 C 0.8582(4) 1.3106(3) -0.2203(2) 0.0315(9) Uani 1 1 d U . .
H27A H 0.9103 1.2735 -0.2539 0.038 Uiso 1 1 calc R . .
C28 C 0.7829(4) 1.2475(3) -0.1518(2) 0.0290(9) Uani 1 1 d U . .
H28A H 0.7833 1.1696 -0.1402 0.035 Uiso 1 1 calc R . .
C29 C 0.6305(4) 1.2338(3) -0.0265(2) 0.0276(9) Uani 1 1 d . . .
C30 C 0.9337(4) 1.4906(2) -0.3128(2) 0.0228(8) Uani 1 1 d U . .
C31 C 0.4791(4) 1.2777(3) 0.2716(2) 0.0277(8) Uani 1 1 d U . .
H31A H 0.5580 1.3122 0.2822 0.033 Uiso 1 1 calc R . .
C32 C 0.4807(5) 1.1802(3) 0.4189(2) 0.0406(11) Uani 1 1 d . . .
H32A H 0.5601 1.2242 0.4184 0.061 Uiso 1 1 calc R . .
H32B H 0.5075 1.1019 0.4359 0.061 Uiso 1 1 calc R . .
H32C H 0.4136 1.1967 0.4583 0.061 Uiso 1 1 calc R . .
C33 C 0.2992(5) 1.1491(4) 0.3247(3) 0.0466(12) Uani 1 1 d . . .
H33A H 0.2697 1.1733 0.2667 0.070 Uiso 1 1 calc R . .
H33B H 0.2273 1.1660 0.3611 0.070 Uiso 1 1 calc R . .
H33C H 0.3192 1.0696 0.3394 0.070 Uiso 1 1 calc R . .
C34 C 0.3182(5) 1.4236(4) -0.0359(3) 0.0432(11) Uani 1 1 d U . .
H34A H 0.3808 1.4778 -0.0335 0.052 Uiso 1 1 calc R . .
C35 C 0.1794(8) 1.3433(5) -0.1197(3) 0.081(2) Uani 1 1 d . . .
H35A H 0.1583 1.2968 -0.0643 0.121 Uiso 1 1 calc R . .
H35B H 0.2177 1.2974 -0.1544 0.121 Uiso 1 1 calc R . .
H35C H 0.0965 1.3816 -0.1453 0.121 Uiso 1 1 calc R . .
C36 C 0.3164(7) 1.4959(4) -0.1886(3) 0.0581(14) Uani 1 1 d . . .
H36A H 0.3830 1.5451 -0.1767 0.087 Uiso 1 1 calc R . .
H36B H 0.2379 1.5394 -0.2160 0.087 Uiso 1 1 calc R . .
H36C H 0.3570 1.4536 -0.2253 0.087 Uiso 1 1 calc R . .
N1 N 0.9061(4) 0.2644(3) 0.1553(2) 0.0357(9) Uani 1 1 d U . .
N2 N 0.8427(4) 0.1039(3) 0.6198(2) 0.0406(9) Uani 1 1 d . . .
N3 N 0.4220(3) 1.2068(3) 0.33518(19) 0.0288(7) Uani 1 1 d . . .
N4 N 0.2746(5) 1.4220(3) -0.1124(2) 0.0514(11) Uani 1 1 d . . .
O1 O 0.7241(3) 0.36773(19) 0.37377(14) 0.0255(6) Uani 1 1 d . . .
O2 O 0.8457(3) 0.38759(18) 0.47967(15) 0.0221(6) Uani 1 1 d U . .
O3 O 0.9408(3) 0.2092(2) 0.29509(16) 0.0303(7) Uani 1 1 d . . .
O4 O 0.8306(4) 0.1374(2) 0.47598(15) 0.0445(9) Uani 1 1 d . . .
O5 O 0.8555(2) 0.63186(18) 0.48754(15) 0.0230(6) Uani 1 1 d U . .
O6 O 0.8984(3) 0.7845(2) 0.52377(16) 0.0323(7) Uani 1 1 d . . .
O7 O 0.5343(2) 0.94398(18) 0.13060(15) 0.0253(6) Uani 1 1 d U . .
O8 O 0.5121(2) 1.0855(2) 0.18723(14) 0.0248(6) Uani 1 1 d . . .
O9 O 0.3356(2) 1.11541(18) 0.01986(14) 0.0215(6) Uani 1 1 d U . .
O10 O 0.2091(3) 1.1349(2) 0.12497(14) 0.0293(6) Uani 1 1 d . . .
O11 O 0.6360(2) 1.13272(17) -0.01421(13) 0.0198(6) Uani 1 1 d U . .
O12 O 0.5583(3) 1.2923(2) 0.01278(16) 0.0350(7) Uani 1 1 d . . .
O13 O 0.9663(2) 1.43993(18) -0.36764(14) 0.0255(6) Uani 1 1 d U . .
O14 O 0.9598(3) 1.5846(2) -0.31350(14) 0.0302(6) Uani 1 1 d . . .
O15 O 0.4355(3) 1.3017(2) 0.19845(16) 0.0316(7) Uani 1 1 d . . .
O16 O 0.2843(3) 1.3619(2) 0.03027(15) 0.0363(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 O6 2.127(3) 2_766 ?
Mn1 O3 2.137(3) . ?
Mn1 O14 2.150(3) 2_775 ?
Mn1 O4 2.260(3) . ?
Mn1 O2 2.285(3) . ?
Mn1 O1 2.309(3) . ?
Mn1 C4 2.610(3) . ?
Mn2 O5 2.118(2) 2_766 ?
Mn2 O5 2.118(2) . ?
Mn2 O13 2.162(2) 2_775 ?
Mn2 O13 2.162(2) 1_546 ?
Mn2 O2 2.214(3) . ?
Mn2 O2 2.214(3) 2_766 ?
Mn3 O7 2.133(3) . ?
Mn3 O7 2.133(3) 2_675 ?
Mn3 O11 2.154(2) 2_675 ?
Mn3 O11 2.154(2) . ?
Mn3 O9 2.217(2) 2_675 ?
Mn3 O9 2.217(2) . ?
Mn4 O8 2.124(2) . ?
Mn4 O12 2.127(3) . ?
Mn4 O15 2.169(3) . ?
Mn4 O16 2.237(3) . ?
Mn4 O9 2.254(2) . ?
Mn4 O10 2.274(3) . ?
Mn4 C22 2.625(3) . ?
C1 C2 1.377(5) . ?
C1 C3 1.411(5) 2_666 ?
C1 H1A 0.9500 . ?
C2 C3 1.410(5) . ?
C2 H2A 0.9500 . ?
C3 C1 1.411(5) 2_666 ?
C3 C4 1.510(4) . ?
C4 O1 1.237(4) . ?
C4 O2 1.290(4) . ?
C5 N1 1.485(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.434(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N1 1.275(5) . ?
C7 O3 1.286(5) . ?
C7 H7A 0.9500 . ?
C8 N2 1.490(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.470(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O4 1.288(5) . ?
C10 N2 1.360(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.365(6) . ?
C11 C16 1.409(5) . ?
C11 C17 1.543(5) . ?
C12 C13 1.363(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.424(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.342(5) . ?
C14 C18 1.547(4) . ?
C15 C16 1.394(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 O5 1.208(4) . ?
C17 O6 1.272(4) . ?
C18 O8 1.220(4) . ?
C18 O7 1.259(4) . ?
C19 C20 1.411(5) . ?
C19 C21 1.404(5) 2_575 ?
C19 H19A 0.9500 . ?
C20 C21 1.396(5) . ?
C20 H20A 0.9500 . ?
C21 C19 1.404(5) 2_575 ?
C21 C22 1.507(5) . ?
C22 O10 1.255(4) . ?
C22 O9 1.296(4) . ?
C23 C24 1.344(5) . ?
C23 C28 1.392(5) . ?
C23 C29 1.557(5) . ?
C24 C25 1.411(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.413(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.349(5) . ?
C26 C30 1.522(5) . ?
C27 C28 1.429(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 O11 1.236(4) . ?
C29 O12 1.292(5) . ?
C30 O14 1.220(4) . ?
C30 O13 1.273(4) . ?
C31 O15 1.255(4) . ?
C31 N3 1.331(5) . ?
C31 H31A 0.9500 . ?
C32 N3 1.470(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N3 1.478(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O16 1.223(5) . ?
C34 N4 1.356(6) . ?
C34 H34A 0.9500 . ?
C35 N4 1.425(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N4 1.433(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O6 Mn1 2.127(3) 2_766 ?
O13 Mn2 2.162(2) 1_564 ?
O14 Mn1 2.150(3) 2_775 ?

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 Mn1 O3 108.14(10) 2_766 . ?
O6 Mn1 O14 98.15(11) 2_766 2_775 ?
O3 Mn1 O14 85.33(11) . 2_775 ?
O6 Mn1 O4 82.62(12) 2_766 . ?
O3 Mn1 O4 89.83(10) . . ?
O14 Mn1 O4 175.10(10) 2_775 . ?
O6 Mn1 O2 95.83(10) 2_766 . ?
O3 Mn1 O2 155.59(10) . . ?
O14 Mn1 O2 96.00(10) 2_775 . ?
O4 Mn1 O2 88.73(10) . . ?
O6 Mn1 O1 151.53(10) 2_766 . ?
O3 Mn1 O1 97.71(9) . . ?
O14 Mn1 O1 95.58(9) 2_775 . ?
O4 Mn1 O1 85.82(11) . . ?
O2 Mn1 O1 57.88(8) . . ?
O6 Mn1 C4 124.42(10) 2_766 . ?
O3 Mn1 C4 125.99(10) . . ?
O14 Mn1 C4 97.81(11) 2_775 . ?
O4 Mn1 C4 85.65(12) . . ?
O2 Mn1 C4 29.63(9) . . ?
O1 Mn1 C4 28.30(9) . . ?
O5 Mn2 O5 180.000(1) 2_766 . ?
O5 Mn2 O13 93.44(9) 2_766 2_775 ?
O5 Mn2 O13 86.56(9) . 2_775 ?
O5 Mn2 O13 86.56(9) 2_766 1_546 ?
O5 Mn2 O13 93.44(9) . 1_546 ?
O13 Mn2 O13 180.000(1) 2_775 1_546 ?
O5 Mn2 O2 87.92(9) 2_766 . ?
O5 Mn2 O2 92.08(9) . . ?
O13 Mn2 O2 91.32(9) 2_775 . ?
O13 Mn2 O2 88.68(9) 1_546 . ?
O5 Mn2 O2 92.08(9) 2_766 2_766 ?
O5 Mn2 O2 87.92(9) . 2_766 ?
O13 Mn2 O2 88.68(9) 2_775 2_766 ?
O13 Mn2 O2 91.32(9) 1_546 2_766 ?
O2 Mn2 O2 180.0 . 2_766 ?
O7 Mn3 O7 180.00(12) . 2_675 ?
O7 Mn3 O11 87.22(9) . 2_675 ?
O7 Mn3 O11 92.78(9) 2_675 2_675 ?
O7 Mn3 O11 92.78(9) . . ?
O7 Mn3 O11 87.22(9) 2_675 . ?
O11 Mn3 O11 180.00(11) 2_675 . ?
O7 Mn3 O9 88.92(9) . 2_675 ?
O7 Mn3 O9 91.08(9) 2_675 2_675 ?
O11 Mn3 O9 87.69(9) 2_675 2_675 ?
O11 Mn3 O9 92.31(9) . 2_675 ?
O7 Mn3 O9 91.08(9) . . ?
O7 Mn3 O9 88.92(9) 2_675 . ?
O11 Mn3 O9 92.31(9) 2_675 . ?
O11 Mn3 O9 87.69(9) . . ?
O9 Mn3 O9 180.0 2_675 . ?
O8 Mn4 O12 106.27(11) . . ?
O8 Mn4 O15 83.16(10) . . ?
O12 Mn4 O15 101.76(11) . . ?
O8 Mn4 O16 170.07(10) . . ?
O12 Mn4 O16 81.60(11) . . ?
O15 Mn4 O16 89.35(10) . . ?
O8 Mn4 O9 95.59(10) . . ?
O12 Mn4 O9 93.03(10) . . ?
O15 Mn4 O9 164.93(10) . . ?
O16 Mn4 O9 89.95(10) . . ?
O8 Mn4 O10 92.42(10) . . ?
O12 Mn4 O10 147.34(10) . . ?
O15 Mn4 O10 106.98(10) . . ?
O16 Mn4 O10 83.51(11) . . ?
O9 Mn4 O10 58.01(9) . . ?
O8 Mn4 C22 96.42(10) . . ?
O12 Mn4 C22 120.64(11) . . ?
O15 Mn4 C22 135.48(10) . . ?
O16 Mn4 C22 84.35(11) . . ?
O9 Mn4 C22 29.58(9) . . ?
O10 Mn4 C22 28.54(9) . . ?
C2 C1 C3 119.3(3) . 2_666 ?
C2 C1 H1A 120.3 . . ?
C3 C1 H1A 120.3 2_666 . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C1 C3 C2 119.0(3) 2_666 . ?
C1 C3 C4 121.0(3) 2_666 . ?
C2 C3 C4 119.9(3) . . ?
O1 C4 O2 123.2(3) . . ?
O1 C4 C3 119.3(3) . . ?
O2 C4 C3 117.3(3) . . ?
O1 C4 Mn1 62.22(18) . . ?
O2 C4 Mn1 61.11(17) . . ?
C3 C4 Mn1 170.6(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 O3 125.5(4) . . ?
N1 C7 H7A 117.2 . . ?
O3 C7 H7A 117.2 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N2 122.8(4) . . ?
O4 C10 H10A 118.6 . . ?
N2 C10 H10A 118.6 . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 C17 123.4(3) . . ?
C16 C11 C17 117.5(3) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C18 122.2(3) . . ?
C13 C14 C18 118.7(3) . . ?
C14 C15 C16 122.1(3) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 H16A 120.8 . . ?
C11 C16 H16A 120.8 . . ?
O5 C17 O6 126.8(3) . . ?
O5 C17 C11 118.6(3) . . ?
O6 C17 C11 114.4(3) . . ?
O8 C18 O7 127.6(3) . . ?
O8 C18 C14 118.3(3) . . ?
O7 C18 C14 114.0(3) . . ?
C20 C19 C21 121.6(3) . 2_575 ?
C20 C19 H19A 119.2 . . ?
C21 C19 H19A 119.2 2_575 . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 H20A 121.0 . . ?
C19 C20 H20A 121.0 . . ?
C20 C21 C19 120.3(3) . 2_575 ?
C20 C21 C22 119.3(3) . . ?
C19 C21 C22 120.4(3) 2_575 . ?
O10 C22 O9 118.8(3) . . ?
O10 C22 C21 120.6(3) . . ?
O9 C22 C21 120.6(3) . . ?
O10 C22 Mn4 59.97(19) . . ?
O9 C22 Mn4 59.13(17) . . ?
C21 C22 Mn4 172.5(2) . . ?
C24 C23 C28 120.2(4) . . ?
C24 C23 C29 121.7(3) . . ?
C28 C23 C29 118.0(3) . . ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 C30 122.8(3) . . ?
C25 C26 C30 118.2(3) . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C23 C28 C27 118.3(3) . . ?
C23 C28 H28A 120.9 . . ?
C27 C28 H28A 120.9 . . ?
O11 C29 O12 128.0(3) . . ?
O11 C29 C23 118.0(3) . . ?
O12 C29 C23 113.8(3) . . ?
O14 C30 O13 127.0(3) . . ?
O14 C30 C26 119.1(3) . . ?
O13 C30 C26 114.0(3) . . ?
O15 C31 N3 124.1(3) . . ?
O15 C31 H31A 117.9 . . ?
N3 C31 H31A 117.9 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O16 C34 N4 126.1(5) . . ?
O16 C34 H34A 116.9 . . ?
N4 C34 H34A 116.9 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.4 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.4 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 N1 C6 122.5(4) . . ?
C7 N1 C5 118.9(4) . . ?
C6 N1 C5 118.5(4) . . ?
C10 N2 C9 119.6(4) . . ?
C10 N2 C8 121.7(4) . . ?
C9 N2 C8 118.6(4) . . ?
C31 N3 C32 121.3(3) . . ?
C31 N3 C33 121.8(3) . . ?
C32 N3 C33 116.9(3) . . ?
C34 N4 C36 124.5(5) . . ?
C34 N4 C35 119.4(4) . . ?
C36 N4 C35 116.1(4) . . ?
C4 O1 Mn1 89.5(2) . . ?
C4 O2 Mn2 133.7(2) . . ?
C4 O2 Mn1 89.26(19) . . ?
Mn2 O2 Mn1 108.65(11) . . ?
C7 O3 Mn1 124.7(3) . . ?
C10 O4 Mn1 117.1(3) . . ?
C17 O5 Mn2 140.5(3) . . ?
C17 O6 Mn1 120.1(2) . 2_766 ?
C18 O7 Mn3 134.2(2) . . ?
C18 O8 Mn4 135.1(2) . . ?
C22 O9 Mn3 132.6(2) . . ?
C22 O9 Mn4 91.29(18) . . ?
Mn3 O9 Mn4 109.44(11) . . ?
C22 O10 Mn4 91.5(2) . . ?
C29 O11 Mn3 138.8(2) . . ?
C29 O12 Mn4 120.5(2) . . ?
C30 O13 Mn2 131.1(2) . 1_564 ?
C30 O14 Mn1 135.7(2) . 2_775 ?
C31 O15 Mn4 137.0(2) . . ?
C34 O16 Mn4 124.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C3 4.6(6) 2_666 . . . ?
C1 C2 C3 C1 -4.6(6) . . . 2_666 ?
C1 C2 C3 C4 177.3(3) . . . . ?
C1 C3 C4 O1 168.5(3) 2_666 . . . ?
C2 C3 C4 O1 -13.4(4) . . . . ?
C1 C3 C4 O2 -5.8(5) 2_666 . . . ?
C2 C3 C4 O2 172.2(3) . . . . ?
C1 C3 C4 Mn1 72.1(15) 2_666 . . . ?
C2 C3 C4 Mn1 -109.9(14) . . . . ?
O6 Mn1 C4 O1 -167.23(18) 2_766 . . . ?
O3 Mn1 C4 O1 -2.6(2) . . . . ?
O14 Mn1 C4 O1 87.25(19) 2_775 . . . ?
O4 Mn1 C4 O1 -89.26(19) . . . . ?
O2 Mn1 C4 O1 175.7(3) . . . . ?
O6 Mn1 C4 O2 17.1(2) 2_766 . . . ?
O3 Mn1 C4 O2 -178.29(17) . . . . ?
O14 Mn1 C4 O2 -88.40(19) 2_775 . . . ?
O4 Mn1 C4 O2 95.09(19) . . . . ?
O1 Mn1 C4 O2 -175.7(3) . . . . ?
O6 Mn1 C4 C3 -65.7(15) 2_766 . . . ?
O3 Mn1 C4 C3 98.9(14) . . . . ?
O14 Mn1 C4 C3 -171.2(14) 2_775 . . . ?
O4 Mn1 C4 C3 12.3(14) . . . . ?
O2 Mn1 C4 C3 -82.8(14) . . . . ?
O1 Mn1 C4 C3 101.5(15) . . . . ?
C16 C11 C12 C13 -4.1(7) . . . . ?
C17 C11 C12 C13 176.8(4) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C12 C13 C14 C15 5.5(6) . . . . ?
C12 C13 C14 C18 -178.4(4) . . . . ?
C13 C14 C15 C16 -4.9(6) . . . . ?
C18 C14 C15 C16 179.1(3) . . . . ?
C14 C15 C16 C11 -0.1(6) . . . . ?
C12 C11 C16 C15 4.6(6) . . . . ?
C17 C11 C16 C15 -176.2(3) . . . . ?
C12 C11 C17 O5 169.0(4) . . . . ?
C16 C11 C17 O5 -10.2(5) . . . . ?
C12 C11 C17 O6 -6.3(6) . . . . ?
C16 C11 C17 O6 174.6(4) . . . . ?
C15 C14 C18 O8 169.3(4) . . . . ?
C13 C14 C18 O8 -6.7(5) . . . . ?
C15 C14 C18 O7 -14.0(5) . . . . ?
C13 C14 C18 O7 170.0(3) . . . . ?
C21 C19 C20 C21 -2.1(5) 2_575 . . . ?
C19 C20 C21 C19 2.1(5) . . . 2_575 ?
C19 C20 C21 C22 179.9(3) . . . . ?
C20 C21 C22 O10 -9.1(5) . . . . ?
C19 C21 C22 O10 168.7(3) 2_575 . . . ?
C20 C21 C22 O9 173.1(3) . . . . ?
C19 C21 C22 O9 -9.1(4) 2_575 . . . ?
C20 C21 C22 Mn4 -101.2(17) . . . . ?
C19 C21 C22 Mn4 76.6(18) 2_575 . . . ?
O8 Mn4 C22 O10 83.23(18) . . . . ?
O12 Mn4 C22 O10 -163.55(18) . . . . ?
O15 Mn4 C22 O10 -3.5(2) . . . . ?
O16 Mn4 C22 O10 -86.81(19) . . . . ?
O9 Mn4 C22 O10 173.2(3) . . . . ?
O8 Mn4 C22 O9 -90.01(18) . . . . ?
O12 Mn4 C22 O9 23.2(2) . . . . ?
O15 Mn4 C22 O9 -176.77(16) . . . . ?
O16 Mn4 C22 O9 99.94(18) . . . . ?
O10 Mn4 C22 O9 -173.2(3) . . . . ?
O8 Mn4 C22 C21 180(100) . . . . ?
O12 Mn4 C22 C21 -67.0(18) . . . . ?
O15 Mn4 C22 C21 93.0(17) . . . . ?
O16 Mn4 C22 C21 9.7(17) . . . . ?
O9 Mn4 C22 C21 -90.2(17) . . . . ?
O10 Mn4 C22 C21 96.5(18) . . . . ?
C28 C23 C24 C25 2.1(7) . . . . ?
C29 C23 C24 C25 -179.0(4) . . . . ?
C23 C24 C25 C26 -4.8(8) . . . . ?
C24 C25 C26 C27 4.4(7) . . . . ?
C24 C25 C26 C30 -178.9(4) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C30 C26 C27 C28 -178.2(3) . . . . ?
C24 C23 C28 C27 0.8(6) . . . . ?
C29 C23 C28 C27 -178.1(3) . . . . ?
C26 C27 C28 C23 -1.0(6) . . . . ?
C24 C23 C29 O11 179.9(4) . . . . ?
C28 C23 C29 O11 -1.3(5) . . . . ?
C24 C23 C29 O12 4.9(6) . . . . ?
C28 C23 C29 O12 -176.2(3) . . . . ?
C27 C26 C30 O14 -160.1(3) . . . . ?
C25 C26 C30 O14 23.3(5) . . . . ?
C27 C26 C30 O13 18.2(5) . . . . ?
C25 C26 C30 O13 -158.3(3) . . . . ?
O3 C7 N1 C6 179.7(3) . . . . ?
O3 C7 N1 C5 -2.9(6) . . . . ?
O4 C10 N2 C9 -176.2(4) . . . . ?
O4 C10 N2 C8 0.8(7) . . . . ?
O15 C31 N3 C32 178.3(3) . . . . ?
O15 C31 N3 C33 0.1(6) . . . . ?
O16 C34 N4 C36 179.9(5) . . . . ?
O16 C34 N4 C35 0.7(8) . . . . ?
O2 C4 O1 Mn1 4.5(3) . . . . ?
C3 C4 O1 Mn1 -169.5(3) . . . . ?
O6 Mn1 O1 C4 22.5(3) 2_766 . . . ?
O3 Mn1 O1 C4 177.84(19) . . . . ?
O14 Mn1 O1 C4 -96.1(2) 2_775 . . . ?
O4 Mn1 O1 C4 88.59(19) . . . . ?
O2 Mn1 O1 C4 -2.54(18) . . . . ?
O1 C4 O2 Mn2 110.9(3) . . . . ?
C3 C4 O2 Mn2 -75.0(4) . . . . ?
Mn1 C4 O2 Mn2 115.5(3) . . . . ?
O1 C4 O2 Mn1 -4.6(3) . . . . ?
C3 C4 O2 Mn1 169.5(2) . . . . ?
O5 Mn2 O2 C4 -148.4(3) 2_766 . . . ?
O5 Mn2 O2 C4 31.6(3) . . . . ?
O13 Mn2 O2 C4 -55.0(3) 2_775 . . . ?
O13 Mn2 O2 C4 125.0(3) 1_546 . . . ?
O2 Mn2 O2 C4 161(100) 2_766 . . . ?
O5 Mn2 O2 Mn1 -40.72(10) 2_766 . . . ?
O5 Mn2 O2 Mn1 139.28(10) . . . . ?
O13 Mn2 O2 Mn1 52.68(10) 2_775 . . . ?
O13 Mn2 O2 Mn1 -127.32(10) 1_546 . . . ?
O2 Mn2 O2 Mn1 -91(100) 2_766 . . . ?
O6 Mn1 O2 C4 -165.9(2) 2_766 . . . ?
O3 Mn1 O2 C4 3.3(3) . . . . ?
O14 Mn1 O2 C4 95.3(2) 2_775 . . . ?
O4 Mn1 O2 C4 -83.4(2) . . . . ?
O1 Mn1 O2 C4 2.43(17) . . . . ?
O6 Mn1 O2 Mn2 57.72(12) 2_766 . . . ?
O3 Mn1 O2 Mn2 -133.1(2) . . . . ?
O14 Mn1 O2 Mn2 -41.14(11) 2_775 . . . ?
O4 Mn1 O2 Mn2 140.17(11) . . . . ?
O1 Mn1 O2 Mn2 -133.98(13) . . . . ?
C4 Mn1 O2 Mn2 -136.4(2) . . . . ?
N1 C7 O3 Mn1 -126.5(4) . . . . ?
O6 Mn1 O3 C7 -107.1(3) 2_766 . . . ?
O14 Mn1 O3 C7 -10.0(3) 2_775 . . . ?
O4 Mn1 O3 C7 170.7(3) . . . . ?
O2 Mn1 O3 C7 84.2(4) . . . . ?
O1 Mn1 O3 C7 85.0(3) . . . . ?
C4 Mn1 O3 C7 86.2(3) . . . . ?
N2 C10 O4 Mn1 100.3(5) . . . . ?
O6 Mn1 O4 C10 16.5(3) 2_766 . . . ?
O3 Mn1 O4 C10 124.8(3) . . . . ?
O14 Mn1 O4 C10 115.9(13) 2_775 . . . ?
O2 Mn1 O4 C10 -79.5(3) . . . . ?
O1 Mn1 O4 C10 -137.4(3) . . . . ?
C4 Mn1 O4 C10 -109.0(3) . . . . ?
O6 C17 O5 Mn2 -59.3(6) . . . . ?
C11 C17 O5 Mn2 126.1(3) . . . . ?
O5 Mn2 O5 C17 -115(100) 2_766 . . . ?
O13 Mn2 O5 C17 -74.1(4) 2_775 . . . ?
O13 Mn2 O5 C17 105.9(4) 1_546 . . . ?
O2 Mn2 O5 C17 -165.3(4) . . . . ?
O2 Mn2 O5 C17 14.7(4) 2_766 . . . ?
O5 C17 O6 Mn1 23.7(5) . . . 2_766 ?
C11 C17 O6 Mn1 -161.5(2) . . . 2_766 ?
O8 C18 O7 Mn3 18.5(6) . . . . ?
C14 C18 O7 Mn3 -157.8(2) . . . . ?
O7 Mn3 O7 C18 -91.5(4) 2_675 . . . ?
O11 Mn3 O7 C18 -139.1(3) 2_675 . . . ?
O11 Mn3 O7 C18 40.9(3) . . . . ?
O9 Mn3 O7 C18 133.1(3) 2_675 . . . ?
O9 Mn3 O7 C18 -46.9(3) . . . . ?
O7 C18 O8 Mn4 2.9(6) . . . . ?
C14 C18 O8 Mn4 179.1(2) . . . . ?
O12 Mn4 O8 C18 -80.8(4) . . . . ?
O15 Mn4 O8 C18 178.9(4) . . . . ?
O16 Mn4 O8 C18 137.6(6) . . . . ?
O9 Mn4 O8 C18 14.0(4) . . . . ?
O10 Mn4 O8 C18 72.1(4) . . . . ?
C22 Mn4 O8 C18 43.7(4) . . . . ?
O10 C22 O9 Mn3 111.6(3) . . . . ?
C21 C22 O9 Mn3 -70.5(4) . . . . ?
Mn4 C22 O9 Mn3 118.3(2) . . . . ?
O10 C22 O9 Mn4 -6.7(3) . . . . ?
C21 C22 O9 Mn4 171.2(2) . . . . ?
O7 Mn3 O9 C22 -59.6(3) . . . . ?
O7 Mn3 O9 C22 120.4(3) 2_675 . . . ?
O11 Mn3 O9 C22 27.7(3) 2_675 . . . ?
O11 Mn3 O9 C22 -152.3(3) . . . . ?
O9 Mn3 O9 C22 0(100) 2_675 . . . ?
O7 Mn3 O9 Mn4 51.37(11) . . . . ?
O7 Mn3 O9 Mn4 -128.63(11) 2_675 . . . ?
O11 Mn3 O9 Mn4 138.63(10) 2_675 . . . ?
O11 Mn3 O9 Mn4 -41.37(10) . . . . ?
O9 Mn3 O9 Mn4 0(100) 2_675 . . . ?
O8 Mn4 O9 C22 93.17(18) . . . . ?
O12 Mn4 O9 C22 -160.16(17) . . . . ?
O15 Mn4 O9 C22 8.8(4) . . . . ?
O16 Mn4 O9 C22 -78.58(19) . . . . ?
O10 Mn4 O9 C22 3.80(16) . . . . ?
O8 Mn4 O9 Mn3 -43.43(11) . . . . ?
O12 Mn4 O9 Mn3 63.25(12) . . . . ?
O15 Mn4 O9 Mn3 -127.8(3) . . . . ?
O16 Mn4 O9 Mn3 144.83(11) . . . . ?
O10 Mn4 O9 Mn3 -132.80(13) . . . . ?
C22 Mn4 O9 Mn3 -136.6(2) . . . . ?
O9 C22 O10 Mn4 6.6(3) . . . . ?
C21 C22 O10 Mn4 -171.3(2) . . . . ?
O8 Mn4 O10 C22 -99.00(18) . . . . ?
O12 Mn4 O10 C22 26.8(3) . . . . ?
O15 Mn4 O10 C22 177.42(17) . . . . ?
O16 Mn4 O10 C22 90.09(19) . . . . ?
O9 Mn4 O10 C22 -3.92(17) . . . . ?
O12 C29 O11 Mn3 50.1(6) . . . . ?
C23 C29 O11 Mn3 -124.0(3) . . . . ?
O7 Mn3 O11 C29 -106.5(3) . . . . ?
O7 Mn3 O11 C29 73.5(3) 2_675 . . . ?
O11 Mn3 O11 C29 0(53) 2_675 . . . ?
O9 Mn3 O11 C29 164.4(3) 2_675 . . . ?
O9 Mn3 O11 C29 -15.6(3) . . . . ?
O11 C29 O12 Mn4 -7.8(6) . . . . ?
C23 C29 O12 Mn4 166.5(2) . . . . ?
O8 Mn4 O12 C29 53.8(3) . . . . ?
O15 Mn4 O12 C29 140.1(3) . . . . ?
O16 Mn4 O12 C29 -132.4(3) . . . . ?
O9 Mn4 O12 C29 -42.9(3) . . . . ?
O10 Mn4 O12 C29 -68.6(4) . . . . ?
C22 Mn4 O12 C29 -54.1(3) . . . . ?
O14 C30 O13 Mn2 -29.1(5) . . . 1_564 ?
C26 C30 O13 Mn2 152.7(2) . . . 1_564 ?
O13 C30 O14 Mn1 0.8(6) . . . 2_775 ?
C26 C30 O14 Mn1 179.0(2) . . . 2_775 ?
N3 C31 O15 Mn4 -65.2(5) . . . . ?
O8 Mn4 O15 C31 -5.1(4) . . . . ?
O12 Mn4 O15 C31 -110.4(4) . . . . ?
O16 Mn4 O15 C31 168.4(4) . . . . ?
O9 Mn4 O15 C31 81.0(5) . . . . ?
O10 Mn4 O15 C31 85.4(4) . . . . ?
C22 Mn4 O15 C31 87.1(4) . . . . ?
N4 C34 O16 Mn4 101.8(5) . . . . ?
O8 Mn4 O16 C34 153.5(6) . . . . ?
O12 Mn4 O16 C34 10.6(4) . . . . ?
O15 Mn4 O16 C34 112.6(4) . . . . ?
O9 Mn4 O16 C34 -82.4(4) . . . . ?
O10 Mn4 O16 C34 -140.2(4) . . . . ?
C22 Mn4 O16 C34 -111.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.856
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.157

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1028312'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Co3 N4 O14'
_chemical_formula_weight         973.52

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   14.480(5)
_cell_length_b                   9.769(3)
_cell_length_c                   17.820(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.625(19)
_cell_angle_gamma                90.00
_cell_volume                     2191.2(11)
_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            purple
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10035
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3804
_reflns_number_gt                2954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'

_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)+(0.0990P)²+4.8854P] 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         3804
_refine_ls_number_parameters     268
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.27241(6) -0.42583(8) -0.60844(5) 0.0312(3) Uani 1 1 d D . .
Co2 Co 0.0000 -0.5000 -0.5000 0.0298(3) Uani 1 2 d S . .
O1 O -0.0974(3) -0.6388(4) -0.4864(3) 0.0396(10) Uani 1 1 d . A .
O2 O -0.2673(3) -0.5844(5) -0.5328(3) 0.0436(11) Uani 1 1 d . A .
O3 O -0.2425(3) -0.9669(5) -0.1920(3) 0.0417(10) Uani 1 1 d . . .
O4 O -0.0651(4) -0.9631(5) -0.1299(3) 0.0490(12) Uani 1 1 d . . .
O5 O -0.2245(4) -0.2261(4) -0.6361(3) 0.0511(12) Uani 1 1 d . A .
O6 O -0.1161(3) -0.3454(4) -0.5229(3) 0.0386(10) Uani 1 1 d . A .
O7 O -0.3249(5) -0.3047(6) -0.5344(4) 0.0687(15) Uani 1 1 d DU A .
C1 C -0.1771(4) -0.7235(6) -0.4085(4) 0.0348(14) Uani 1 1 d . A .
C2 C -0.2666(6) -0.7417(8) -0.4008(5) 0.0533(18) Uani 1 1 d U . .
H2 H -0.3314 -0.7058 -0.4425 0.064 Uiso 1 1 calc R . .
C3 C -0.2607(5) -0.8131(7) -0.3312(5) 0.0522(18) Uani 1 1 d U . .
H3 H -0.3220 -0.8272 -0.3277 0.063 Uiso 1 1 calc R . .
C4 C -0.1652(5) -0.8634(7) -0.2672(4) 0.0397(15) Uani 1 1 d . . .
C5 C -0.0758(6) -0.8420(9) -0.2747(5) 0.065(2) Uani 1 1 d U . .
H5 H -0.0102 -0.8728 -0.2312 0.077 Uiso 1 1 calc R . .
C6 C -0.0822(6) -0.7759(9) -0.3452(5) 0.065(2) Uani 1 1 d U . .
H6 H -0.0215 -0.7666 -0.3502 0.078 Uiso 1 1 calc R . .
C7 C -0.1813(5) -0.6421(6) -0.4828(4) 0.0339(13) Uani 1 1 d . . .
C8 C -0.1564(5) -0.9378(6) -0.1895(4) 0.0364(14) Uani 1 1 d . . .
C9 C -0.0657(6) -0.1143(6) -0.5323(5) 0.0426(16) Uani 1 1 d . . .
C10 C -0.0796(6) -0.0019(7) -0.5855(5) 0.0519(18) Uani 1 1 d . . .
H10 H -0.1337 -0.0029 -0.6428 0.062 Uiso 1 1 calc R . .
C11 C 0.0135(6) -0.1105(6) -0.4465(5) 0.0475(17) Uani 1 1 d . . .
H11 H 0.0222 -0.1839 -0.4104 0.057 Uiso 1 1 calc R . .
C12 C -0.1393(5) -0.2345(6) -0.5668(5) 0.0424(16) Uani 1 1 d . A .
N1 N -0.4299(4) -0.4201(10) -0.7089(5) 0.0398(16) Uani 0.580(7) 1 d PGD A 1
C13 C -0.4859(7) -0.2974(9) -0.7321(7) 0.094(5) Uani 0.580(7) 1 d PG A 1
H13 H -0.4561 -0.2192 -0.6992 0.113 Uiso 0.580(7) 1 calc PR A 1
C14 C -0.5864(7) -0.2918(9) -0.8047(8) 0.108(5) Uani 0.580(7) 1 d PG A 1
H14 H -0.6238 -0.2097 -0.8202 0.130 Uiso 0.580(7) 1 calc PR A 1
C15 C -0.6309(6) -0.4087(12) -0.8539(6) 0.103(8) Uani 0.580(7) 1 d PG A 1
H15 H -0.6982 -0.4049 -0.9025 0.124 Uiso 0.580(7) 1 calc PR A 1
C16 C -0.5749(7) -0.5314(10) -0.8306(7) 0.114(7) Uani 0.580(7) 1 d PG A 1
H16 H -0.6047 -0.6096 -0.8636 0.137 Uiso 0.580(7) 1 calc PR A 1
C17 C -0.4744(6) -0.5370(8) -0.7581(7) 0.074(3) Uani 0.580(7) 1 d PG A 1
H17 H -0.4369 -0.6191 -0.7425 0.089 Uiso 0.580(7) 1 calc PR A 1
N1' N -0.4344(4) -0.4269(14) -0.6996(8) 0.0398(16) Uani 0.420(7) 1 d PGD A 2
C13' C -0.5129(9) -0.4325(16) -0.6763(8) 0.094(5) Uani 0.420(7) 1 d PG A 2
H13' H -0.4942 -0.4386 -0.6184 0.113 Uiso 0.420(7) 1 calc PR A 2
C14' C -0.6194(7) -0.4289(17) -0.7396(11) 0.108(5) Uani 0.420(7) 1 d PG A 2
H14' H -0.6719 -0.4326 -0.7241 0.130 Uiso 0.420(7) 1 calc PR A 2
C15' C -0.6475(5) -0.4197(18) -0.8262(9) 0.108(12) Uiso 0.420(7) 1 d PG A 2
H15' H -0.7187 -0.4173 -0.8685 0.130 Uiso 0.420(7) 1 calc PR A 2
C16' C -0.5690(10) -0.4141(17) -0.8494(7) 0.114(7) Uani 0.420(7) 1 d PG A 2
H16' H -0.5877 -0.4080 -0.9073 0.137 Uiso 0.420(7) 1 calc PR A 2
C17' C -0.4625(8) -0.4177(15) -0.7861(9) 0.074(3) Uani 0.420(7) 1 d PG A 2
H17' H -0.4099 -0.4140 -0.8017 0.089 Uiso 0.420(7) 1 calc PR A 2
N2 N -0.3069(10) -0.2542(12) -0.4049(8) 0.116(4) Uiso 0.767(11) 1 d PDU A 3
C18 C -0.2752(9) -0.3114(12) -0.4586(7) 0.072(3) Uiso 0.767(11) 1 d PDU A 3
H18A H -0.2108 -0.3580 -0.4338 0.087 Uiso 0.767(11) 1 calc PR A 3
C19 C -0.399(2) -0.169(3) -0.4406(16) 0.312(17) Uiso 0.767(11) 1 d PDU A 3
H19A H -0.4340 -0.1720 -0.5025 0.469 Uiso 0.767(11) 1 calc PR A 3
H19B H -0.3786 -0.0760 -0.4217 0.469 Uiso 0.767(11) 1 calc PR A 3
H19C H -0.4472 -0.2002 -0.4217 0.469 Uiso 0.767(11) 1 calc PR A 3
C20 C -0.2433(15) -0.265(2) -0.3148(9) 0.164(8) Uiso 0.767(11) 1 d PDU A 3
H20A H -0.1858 -0.3270 -0.3010 0.246 Uiso 0.767(11) 1 calc PR A 3
H20B H -0.2854 -0.2978 -0.2907 0.246 Uiso 0.767(11) 1 calc PR A 3
H20C H -0.2151 -0.1761 -0.2911 0.246 Uiso 0.767(11) 1 calc PR A 3
N2' N -0.382(3) -0.321(4) -0.427(2) 0.116(4) Uiso 0.233(11) 1 d PDU A 4
C18' C -0.345(3) -0.360(4) -0.483(2) 0.089(13) Uiso 0.233(11) 1 d PDU A 4
H18B H -0.3327 -0.4536 -0.4803 0.107 Uiso 0.233(11) 1 calc PR A 4
C19' C -0.415(9) -0.183(5) -0.429(6) 0.312(17) Uiso 0.233(11) 1 d PDU A 4
H19D H -0.4103 -0.1340 -0.4738 0.469 Uiso 0.233(11) 1 calc PR A 4
H19E H -0.3701 -0.1410 -0.3745 0.469 Uiso 0.233(11) 1 calc PR A 4
H19F H -0.4873 -0.1825 -0.4409 0.469 Uiso 0.233(11) 1 calc PR A 4
C20' C -0.390(5) -0.415(6) -0.371(3) 0.17(3) Uiso 0.233(11) 1 d PDU A 4
H20D H -0.3502 -0.4961 -0.3672 0.250 Uiso 0.233(11) 1 calc PR A 4
H20E H -0.4634 -0.4393 -0.3935 0.250 Uiso 0.233(11) 1 calc PR A 4
H20F H -0.3627 -0.3748 -0.3153 0.250 Uiso 0.233(11) 1 calc PR A 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.031(4) . ?
Co1 O3 2.035(4) 4_545 ?
Co1 N1 2.091(4) . ?
Co1 N1' 2.092(4) . ?
Co1 O6 2.157(4) . ?
Co1 O7 2.170(5) . ?
Co1 O5 2.207(4) . ?
Co1 C12 2.519(6) . ?
Co2 O4 2.054(4) 4_545 ?
Co2 O4 2.054(4) 2_554 ?
Co2 O1 2.056(4) 3_544 ?
Co2 O1 2.056(4) . ?
Co2 O6 2.144(4) 3_544 ?
Co2 O6 2.144(4) . ?
O1 C7 1.247(7) . ?
O2 C7 1.251(7) . ?
O3 C8 1.259(7) . ?
O3 Co1 2.035(4) 4_546 ?
O4 C8 1.244(7) . ?
O4 Co2 2.054(4) 2_544 ?
O5 C12 1.244(8) . ?
O6 C12 1.280(8) . ?
O7 C18 1.178(10) . ?
O7 C18' 1.216(17) . ?
C1 C6 1.375(10) . ?
C1 C2 1.381(9) . ?
C1 C7 1.520(8) . ?
C2 C3 1.388(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(10) . ?
C4 C8 1.512(8) . ?
C5 C6 1.375(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C11 1.385(10) . ?
C9 C10 1.399(9) . ?
C9 C12 1.498(8) . ?
C10 C11 1.382(9) 3_554 ?
C10 H10 0.9300 . ?
C11 C10 1.382(9) 3_554 ?
C11 H11 0.9300 . ?
N1 C13 1.3900 . ?
N1 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N1' C13' 1.3900 . ?
N1' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9300 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9300 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9300 . ?
C17' H17' 0.9300 . ?
N2 C18 1.368(11) . ?
N2 C20 1.405(12) . ?
N2 C19 1.434(13) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N2' C18' 1.390(13) . ?
N2' C20' 1.405(14) . ?
N2' C19' 1.424(14) . ?
C18' H18B 0.9300 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 98.16(19) . 4_545 ?
O2 Co1 N1 104.8(3) . . ?
O3 Co1 N1 85.6(3) 4_545 . ?
O2 Co1 N1' 99.8(4) . . ?
O3 Co1 N1' 89.5(5) 4_545 . ?
N1 Co1 N1' 5.9(7) . . ?
O2 Co1 O6 97.33(17) . . ?
O3 Co1 O6 100.17(17) 4_545 . ?
N1 Co1 O6 156.1(3) . . ?
N1' Co1 O6 158.9(4) . . ?
O2 Co1 O7 85.5(2) . . ?
O3 Co1 O7 172.2(2) 4_545 . ?
N1 Co1 O7 86.8(3) . . ?
N1' Co1 O7 83.1(5) . . ?
O6 Co1 O7 86.13(19) . . ?
O2 Co1 O5 155.56(18) . . ?
O3 Co1 O5 95.05(19) 4_545 . ?
N1 Co1 O5 96.6(3) . . ?
N1' Co1 O5 100.8(4) . . ?
O6 Co1 O5 59.99(16) . . ?
O7 Co1 O5 84.1(2) . . ?
O2 Co1 C12 126.8(2) . . ?
O3 Co1 C12 100.91(19) 4_545 . ?
N1 Co1 C12 125.7(3) . . ?
N1' Co1 C12 129.3(4) . . ?
O6 Co1 C12 30.55(19) . . ?
O7 Co1 C12 82.2(2) . . ?
O5 Co1 C12 29.58(19) . . ?
O4 Co2 O4 180.000(1) 4_545 2_554 ?
O4 Co2 O1 86.70(18) 4_545 3_544 ?
O4 Co2 O1 93.30(18) 2_554 3_544 ?
O4 Co2 O1 93.30(18) 4_545 . ?
O4 Co2 O1 86.70(18) 2_554 . ?
O1 Co2 O1 180.00(17) 3_544 . ?
O4 Co2 O6 88.34(19) 4_545 3_544 ?
O4 Co2 O6 91.66(19) 2_554 3_544 ?
O1 Co2 O6 88.15(16) 3_544 3_544 ?
O1 Co2 O6 91.85(16) . 3_544 ?
O4 Co2 O6 91.66(19) 4_545 . ?
O4 Co2 O6 88.34(19) 2_554 . ?
O1 Co2 O6 91.85(16) 3_544 . ?
O1 Co2 O6 88.15(16) . . ?
O6 Co2 O6 180.000(1) 3_544 . ?
C7 O1 Co2 139.9(4) . . ?
C7 O2 Co1 120.8(4) . . ?
C8 O3 Co1 131.0(4) . 4_546 ?
C8 O4 Co2 134.4(4) . 2_544 ?
C12 O5 Co1 89.3(4) . . ?
C12 O6 Co2 131.0(4) . . ?
C12 O6 Co1 90.6(4) . . ?
Co2 O6 Co1 109.15(17) . . ?
C18 O7 C18' 49.5(18) . . ?
C18 O7 Co1 117.9(7) . . ?
C18' O7 Co1 120(2) . . ?
C6 C1 C2 118.5(6) . . ?
C6 C1 C7 120.2(5) . . ?
C2 C1 C7 121.3(5) . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C8 121.7(6) . . ?
C5 C4 C8 120.1(6) . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 120.9(7) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 O2 127.2(6) . . ?
O1 C7 C1 115.9(5) . . ?
O2 C7 C1 116.9(5) . . ?
O4 C8 O3 126.9(6) . . ?
O4 C8 C4 116.8(6) . . ?
O3 C8 C4 116.3(5) . . ?
C11 C9 C10 119.3(6) . . ?
C11 C9 C12 120.5(6) . . ?
C10 C9 C12 120.1(6) . . ?
C11 C10 C9 120.4(7) 3_554 . ?
C11 C10 H10 119.8 3_554 . ?
C9 C10 H10 119.8 . . ?
C10 C11 C9 120.3(6) 3_554 . ?
C10 C11 H11 119.9 3_554 . ?
C9 C11 H11 119.9 . . ?
O5 C12 O6 119.6(5) . . ?
O5 C12 C9 120.7(6) . . ?
O6 C12 C9 119.6(6) . . ?
O5 C12 Co1 61.2(3) . . ?
O6 C12 Co1 58.9(3) . . ?
C9 C12 Co1 171.0(5) . . ?
C13 N1 C17 120.0 . . ?
C13 N1 Co1 120.5(5) . . ?
C17 N1 Co1 119.2(5) . . ?
C14 C13 N1 120.0 . . ?
C14 C13 H13 120.0 . . ?
N1 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 N1 120.0 . . ?
C16 C17 H17 120.0 . . ?
N1 C17 H17 120.0 . . ?
C13' N1' C17' 120.0 . . ?
C13' N1' Co1 122.5(8) . . ?
C17' N1' Co1 117.5(8) . . ?
N1' C13' C14' 120.0 . . ?
N1' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C16' C17' N1' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
N1' C17' H17' 120.0 . . ?
C18 N2 C20 120.9(10) . . ?
C18 N2 C19 119.3(11) . . ?
C20 N2 C19 119.4(11) . . ?
O7 C18 N2 123.6(11) . . ?
O7 C18 H18A 118.2 . . ?
N2 C18 H18A 118.2 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18' N2' C20' 121.8(12) . . ?
C18' N2' C19' 118.9(12) . . ?
C20' N2' C19' 119.3(12) . . ?
O7 C18' N2' 137(3) . . ?
O7 C18' H18B 111.3 . . ?
N2' C18' H18B 111.3 . . ?
N2' C19' H19D 109.5 . . ?
N2' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
N2' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
N2' C20' H20D 109.5 . . ?
N2' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
N2' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co2 O1 C7 -98.3(6) 4_545 . . . ?
O4 Co2 O1 C7 81.7(6) 2_554 . . . ?
O1 Co2 O1 C7 40(100) 3_544 . . . ?
O6 Co2 O1 C7 173.3(6) 3_544 . . . ?
O6 Co2 O1 C7 -6.7(6) . . . . ?
O3 Co1 O2 C7 70.7(5) 4_545 . . . ?
N1 Co1 O2 C7 158.3(5) . . . . ?
N1' Co1 O2 C7 161.6(6) . . . . ?
O6 Co1 O2 C7 -30.7(5) . . . . ?
O7 Co1 O2 C7 -116.2(5) . . . . ?
O5 Co1 O2 C7 -51.4(7) . . . . ?
C12 Co1 O2 C7 -39.5(6) . . . . ?
O2 Co1 O5 C12 19.4(7) . . . . ?
O3 Co1 O5 C12 -103.2(4) 4_545 . . . ?
N1 Co1 O5 C12 170.6(5) . . . . ?
N1' Co1 O5 C12 166.3(6) . . . . ?
O6 Co1 O5 C12 -4.4(4) . . . . ?
O7 Co1 O5 C12 84.5(4) . . . . ?
O4 Co2 O6 C12 -58.4(5) 4_545 . . . ?
O4 Co2 O6 C12 121.6(5) 2_554 . . . ?
O1 Co2 O6 C12 28.4(5) 3_544 . . . ?
O1 Co2 O6 C12 -151.6(5) . . . . ?
O6 Co2 O6 C12 149(100) 3_544 . . . ?
O4 Co2 O6 Co1 50.0(2) 4_545 . . . ?
O4 Co2 O6 Co1 -130.0(2) 2_554 . . . ?
O1 Co2 O6 Co1 136.8(2) 3_544 . . . ?
O1 Co2 O6 Co1 -43.2(2) . . . . ?
O6 Co2 O6 Co1 -102(100) 3_544 . . . ?
O2 Co1 O6 C12 -166.0(4) . . . . ?
O3 Co1 O6 C12 94.3(4) 4_545 . . . ?
N1 Co1 O6 C12 -8.1(9) . . . . ?
N1' Co1 O6 C12 -21.9(14) . . . . ?
O7 Co1 O6 C12 -81.1(4) . . . . ?
O5 Co1 O6 C12 4.3(3) . . . . ?
O2 Co1 O6 Co2 59.7(2) . . . . ?
O3 Co1 O6 Co2 -40.0(2) 4_545 . . . ?
N1 Co1 O6 Co2 -142.4(8) . . . . ?
N1' Co1 O6 Co2 -156.2(13) . . . . ?
O7 Co1 O6 Co2 144.6(2) . . . . ?
O5 Co1 O6 Co2 -130.0(3) . . . . ?
C12 Co1 O6 Co2 -134.3(4) . . . . ?
O2 Co1 O7 C18 49.9(8) . . . . ?
O3 Co1 O7 C18 168.0(14) 4_545 . . . ?
N1 Co1 O7 C18 155.0(8) . . . . ?
N1' Co1 O7 C18 150.4(9) . . . . ?
O6 Co1 O7 C18 -47.8(8) . . . . ?
O5 Co1 O7 C18 -108.0(8) . . . . ?
C12 Co1 O7 C18 -78.2(8) . . . . ?
O2 Co1 O7 C18' -7(2) . . . . ?
O3 Co1 O7 C18' 111(3) 4_545 . . . ?
N1 Co1 O7 C18' 98(2) . . . . ?
N1' Co1 O7 C18' 93(2) . . . . ?
O6 Co1 O7 C18' -105(2) . . . . ?
O5 Co1 O7 C18' -165(2) . . . . ?
C12 Co1 O7 C18' -135(2) . . . . ?
C6 C1 C2 C3 -0.9(12) . . . . ?
C7 C1 C2 C3 -178.2(7) . . . . ?
C1 C2 C3 C4 2.1(12) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C2 C3 C4 C8 178.1(7) . . . . ?
C3 C4 C5 C6 -2.0(13) . . . . ?
C8 C4 C5 C6 179.3(8) . . . . ?
C2 C1 C6 C5 -1.6(13) . . . . ?
C7 C1 C6 C5 175.7(8) . . . . ?
C4 C5 C6 C1 3.1(14) . . . . ?
Co2 O1 C7 O2 48.1(10) . . . . ?
Co2 O1 C7 C1 -130.9(5) . . . . ?
Co1 O2 C7 O1 -19.2(9) . . . . ?
Co1 O2 C7 C1 159.7(4) . . . . ?
C6 C1 C7 O1 6.8(9) . . . . ?
C2 C1 C7 O1 -175.9(6) . . . . ?
C6 C1 C7 O2 -172.2(7) . . . . ?
C2 C1 C7 O2 5.0(9) . . . . ?
Co2 O4 C8 O3 -23.2(11) 2_544 . . . ?
Co2 O4 C8 C4 156.4(5) 2_544 . . . ?
Co1 O3 C8 O4 -4.5(10) 4_546 . . . ?
Co1 O3 C8 C4 175.9(4) 4_546 . . . ?
C3 C4 C8 O4 -170.6(7) . . . . ?
C5 C4 C8 O4 8.0(10) . . . . ?
C3 C4 C8 O3 9.0(9) . . . . ?
C5 C4 C8 O3 -172.3(7) . . . . ?
C11 C9 C10 C11 1.5(12) . . . 3_554 ?
C12 C9 C10 C11 178.6(6) . . . 3_554 ?
C10 C9 C11 C10 -1.5(12) . . . 3_554 ?
C12 C9 C11 C10 -178.5(6) . . . 3_554 ?
Co1 O5 C12 O6 7.4(6) . . . . ?
Co1 O5 C12 C9 -169.9(5) . . . . ?
Co2 O6 C12 O5 108.7(6) . . . . ?
Co1 O6 C12 O5 -7.6(6) . . . . ?
Co2 O6 C12 C9 -73.9(7) . . . . ?
Co1 O6 C12 C9 169.8(5) . . . . ?
Co2 O6 C12 Co1 116.3(5) . . . . ?
C11 C9 C12 O5 162.9(7) . . . . ?
C10 C9 C12 O5 -14.2(10) . . . . ?
C11 C9 C12 O6 -14.4(10) . . . . ?
C10 C9 C12 O6 168.5(6) . . . . ?
C11 C9 C12 Co1 63(4) . . . . ?
C10 C9 C12 Co1 -114(3) . . . . ?
O2 Co1 C12 O5 -170.1(4) . . . . ?
O3 Co1 C12 O5 80.9(4) 4_545 . . . ?
N1 Co1 C12 O5 -11.5(6) . . . . ?
N1' Co1 C12 O5 -17.5(7) . . . . ?
O6 Co1 C12 O5 172.5(6) . . . . ?
O7 Co1 C12 O5 -91.8(4) . . . . ?
O2 Co1 C12 O6 17.4(5) . . . . ?
O3 Co1 C12 O6 -91.6(4) 4_545 . . . ?
N1 Co1 C12 O6 176.0(5) . . . . ?
N1' Co1 C12 O6 170.0(6) . . . . ?
O7 Co1 C12 O6 95.7(4) . . . . ?
O5 Co1 C12 O6 -172.5(6) . . . . ?
O2 Co1 C12 C9 -65(3) . . . . ?
O3 Co1 C12 C9 -174(3) 4_545 . . . ?
N1 Co1 C12 C9 93(3) . . . . ?
N1' Co1 C12 C9 87(3) . . . . ?
O6 Co1 C12 C9 -83(3) . . . . ?
O7 Co1 C12 C9 13(3) . . . . ?
O5 Co1 C12 C9 105(3) . . . . ?
O2 Co1 N1 C13 131.4(6) . . . . ?
O3 Co1 N1 C13 -131.3(6) 4_545 . . . ?
N1' Co1 N1 C13 98(6) . . . . ?
O6 Co1 N1 C13 -26.0(12) . . . . ?
O7 Co1 N1 C13 46.9(6) . . . . ?
O5 Co1 N1 C13 -36.8(7) . . . . ?
C12 Co1 N1 C13 -31.0(8) . . . . ?
O2 Co1 N1 C17 -55.4(7) . . . . ?
O3 Co1 N1 C17 41.9(6) 4_545 . . . ?
N1' Co1 N1 C17 -89(6) . . . . ?
O6 Co1 N1 C17 147.2(7) . . . . ?
O7 Co1 N1 C17 -139.9(6) . . . . ?
O5 Co1 N1 C17 136.5(6) . . . . ?
C12 Co1 N1 C17 142.2(6) . . . . ?
C17 N1 C13 C14 0.0 . . . . ?
Co1 N1 C13 C14 173.1(8) . . . . ?
N1 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 N1 0.0 . . . . ?
C13 N1 C17 C16 0.0 . . . . ?
Co1 N1 C17 C16 -173.2(8) . . . . ?
O2 Co1 N1' C13' 48.3(8) . . . . ?
O3 Co1 N1' C13' 146.5(8) 4_545 . . . ?
N1 Co1 N1' C13' -165(6) . . . . ?
O6 Co1 N1' C13' -95.6(15) . . . . ?
O7 Co1 N1' C13' -35.8(8) . . . . ?
O5 Co1 N1' C13' -118.4(8) . . . . ?
C12 Co1 N1' C13' -109.7(8) . . . . ?
O2 Co1 N1' C17' -133.5(7) . . . . ?
O3 Co1 N1' C17' -35.3(8) 4_545 . . . ?
N1 Co1 N1' C17' 14(5) . . . . ?
O6 Co1 N1' C17' 82.6(15) . . . . ?
O7 Co1 N1' C17' 142.3(8) . . . . ?
O5 Co1 N1' C17' 59.7(8) . . . . ?
C12 Co1 N1' C17' 68.4(9) . . . . ?
C17' N1' C13' C14' 0.0 . . . . ?
Co1 N1' C13' C14' 178.1(11) . . . . ?
N1' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' N1' 0.0 . . . . ?
C13' N1' C17' C16' 0.0 . . . . ?
Co1 N1' C17' C16' -178.2(10) . . . . ?
C18' O7 C18 N2 -64(3) . . . . ?
Co1 O7 C18 N2 -171.5(9) . . . . ?
C20 N2 C18 O7 -179.4(14) . . . . ?
C19 N2 C18 O7 -7(2) . . . . ?
C18 O7 C18' N2' 80(5) . . . . ?
Co1 O7 C18' N2' -178(4) . . . . ?
C20' N2' C18' O7 -176(4) . . . . ?
C19' N2' C18' O7 6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.135
