# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1033199'
_audit_update_record             
;
2014-11-08 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H56 Co3 N6 O16'
_chemical_formula_weight         1233.85

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   30.9719(12)
_cell_length_b                   30.9719(12)
_cell_length_c                   15.8055(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13130.3(12)
_cell_formula_units_Z            9
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5733
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8982
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            27454
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.09
_reflns_number_total             6441
_reflns_number_gt                5505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0000P)²+320.0000P] 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         6441
_refine_ls_number_parameters     530
_refine_ls_number_restraints     1025
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      0.984
_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
Co1 Co 0.8333 0.1667 0.6667 0.02113(19) Uani 1 2 d S . .
Co2 Co 0.91781(2) 0.12207(2) 0.68846(4) 0.02670(17) Uani 1 1 d D . .
C1 C 0.95382(17) 0.22456(17) 0.4781(3) 0.0249(9) Uani 1 1 d . A .
C2 C 0.99314(17) 0.21707(17) 0.4584(3) 0.0260(10) Uani 1 1 d . . .
H2 H 0.9978 0.1942 0.4893 0.031 Uiso 1 1 calc R . .
C3 C 1.02559(17) 0.24330(18) 0.3929(3) 0.0254(9) Uani 1 1 d . . .
C4 C 1.01845(18) 0.27737(19) 0.3468(3) 0.0305(11) Uani 1 1 d . . .
H4 H 1.0409 0.2958 0.3043 0.037 Uiso 1 1 calc R . .
C5 C 0.97822(19) 0.28434(19) 0.3631(3) 0.0323(11) Uani 1 1 d . . .
C6 C 0.94591(18) 0.25726(19) 0.4295(3) 0.0302(10) Uani 1 1 d . . .
H6 H 0.9187 0.2613 0.4411 0.036 Uiso 1 1 calc R . .
C7 C 0.9691(2) 0.3176(2) 0.3070(3) 0.0351(12) Uani 1 1 d . . .
C8 C 0.9217(2) 0.3026(2) 0.2771(4) 0.0531(17) Uani 1 1 d . . .
H8 H 0.8949 0.2726 0.2956 0.064 Uiso 1 1 calc R . .
C9 C 0.9137(2) 0.3318(2) 0.2197(4) 0.0514(17) Uani 1 1 d . . .
H9 H 0.8817 0.3211 0.1998 0.062 Uiso 1 1 calc R . .
C10 C 0.9533(2) 0.3771(2) 0.1915(3) 0.0352(12) Uani 1 1 d . . .
C11 C 1.0001(2) 0.3924(2) 0.2232(4) 0.0389(13) Uani 1 1 d . . .
H11 H 1.0268 0.4228 0.2061 0.047 Uiso 1 1 calc R . .
C12 C 1.0082(2) 0.3631(2) 0.2803(4) 0.0389(13) Uani 1 1 d . . .
H12 H 1.0401 0.3740 0.3008 0.047 Uiso 1 1 calc R . .
C13 C 0.92161(17) 0.19659(17) 0.5534(3) 0.0257(10) Uani 1 1 d . . .
C14 C 1.06565(18) 0.23216(18) 0.3707(3) 0.0274(10) Uani 1 1 d . . .
C15 C 0.9443(2) 0.4077(2) 0.1274(3) 0.0341(11) Uani 1 1 d . . .
N1 N 1.0663(3) 0.1844(4) 0.6194(5) 0.069(2) Uani 0.819(15) 1 d PDU A 1
C16 C 1.0745(5) 0.1469(5) 0.5774(8) 0.093(4) Uani 0.819(15) 1 d PDU A 1
H16A H 1.0972 0.1621 0.5310 0.140 Uiso 0.819(15) 1 calc PR A 1
H16B H 1.0434 0.1204 0.5566 0.140 Uiso 0.819(15) 1 calc PR A 1
H16C H 1.0885 0.1338 0.6171 0.140 Uiso 0.819(15) 1 calc PR A 1
C17 C 1.1051(4) 0.2362(5) 0.6089(9) 0.093(4) Uani 0.819(15) 1 d PDU A 1
H17A H 1.1041 0.2468 0.5522 0.140 Uiso 0.819(15) 1 calc PR A 1
H17B H 1.1371 0.2393 0.6194 0.140 Uiso 0.819(15) 1 calc PR A 1
H17C H 1.0997 0.2566 0.6482 0.140 Uiso 0.819(15) 1 calc PR A 1
C18 C 1.0244(4) 0.1722(4) 0.6568(9) 0.060(3) Uani 0.819(15) 1 d PDU A 1
H18 H 1.0209 0.1982 0.6783 0.072 Uiso 0.819(15) 1 calc PR A 1
O7 O 0.9881(2) 0.1291(3) 0.6672(11) 0.056(2) Uani 0.819(15) 1 d PDU A 1
N1' N 1.0596(14) 0.1564(16) 0.623(3) 0.072(6) Uani 0.181(15) 1 d PDU A 2
C16' C 1.050(2) 0.1099(19) 0.583(3) 0.087(9) Uani 0.181(15) 1 d PDU A 2
H16D H 1.0165 0.0932 0.5600 0.130 Uiso 0.181(15) 1 calc PR A 2
H16E H 1.0530 0.0888 0.6236 0.130 Uiso 0.181(15) 1 calc PR A 2
H16F H 1.0733 0.1172 0.5377 0.130 Uiso 0.181(15) 1 calc PR A 2
C17' C 1.1050(15) 0.204(2) 0.605(4) 0.080(9) Uani 0.181(15) 1 d PDU A 2
H17D H 1.1332 0.2028 0.6287 0.121 Uiso 0.181(15) 1 calc PR A 2
H17E H 1.1025 0.2305 0.6304 0.121 Uiso 0.181(15) 1 calc PR A 2
H17F H 1.1092 0.2085 0.5453 0.121 Uiso 0.181(15) 1 calc PR A 2
C18' C 1.0226(18) 0.157(2) 0.661(5) 0.068(6) Uani 0.181(15) 1 d PDU A 2
H18A H 1.0262 0.1861 0.6835 0.082 Uiso 0.181(15) 1 calc PR A 2
O7' O 0.9820(13) 0.117(2) 0.666(6) 0.067(6) Uani 0.181(15) 1 d PDU A 2
N2 N 0.9071(4) 0.0607(3) 0.7638(5) 0.045(3) Uani 0.50 1 d PGU A .
C19 C 0.8830(4) 0.0518(3) 0.8414(5) 0.056(3) Uani 0.50 1 d PGU . .
H19A H 0.8748 0.0755 0.8642 0.067 Uiso 0.50 1 d PR A .
C20 C 0.8708(4) 0.0084(4) 0.8860(5) 0.068(3) Uani 0.50 1 d PGU A .
H20A H 0.8541 0.0023 0.9396 0.082 Uiso 0.50 1 d PR . .
C21 C 0.8827(4) -0.0259(3) 0.8531(6) 0.067(3) Uani 0.50 1 d PGDU . .
C22 C 0.9068(4) -0.0170(3) 0.7754(6) 0.064(3) Uani 0.50 1 d PGU A .
H22A H 0.9150 -0.0408 0.7527 0.077 Uiso 0.50 1 d PR . .
C23 C 0.9190(4) 0.0263(3) 0.7308(5) 0.056(3) Uani 0.50 1 d PGU . .
H23A H 0.9357 0.0325 0.6772 0.067 Uiso 0.50 1 d PR A .
C24 C 0.8695(8) -0.0769(6) 0.8940(18) 0.062(4) Uani 0.25 1 d PDU A 1
H24A H 0.8450 -0.0848 0.9382 0.074 Uiso 0.25 1 calc PR A 1
H24B H 0.8548 -0.1029 0.8514 0.074 Uiso 0.25 1 calc PR A 1
C25 C 0.9161(8) -0.0765(9) 0.9323(11) 0.052(4) Uani 0.25 1 d PDU A 1
H25A H 0.9356 -0.0790 0.8866 0.063 Uiso 0.25 1 calc PR A 1
H25B H 0.9366 -0.0448 0.9604 0.063 Uiso 0.25 1 calc PR A 1
C26 C 0.9034(11) -0.1190(9) 0.9962(13) 0.062(4) Uani 0.25 1 d PDU A 1
H26A H 0.9342 -0.1144 1.0204 0.075 Uiso 0.25 1 calc PR A 1
H26B H 0.8877 -0.1505 0.9661 0.075 Uiso 0.25 1 calc PR A 1
C24' C 0.8900(13) -0.0566(7) 0.9241(13) 0.076(4) Uani 0.25 1 d PDU A 2
H24C H 0.9254 -0.0427 0.9337 0.091 Uiso 0.25 1 calc PR A 2
H24D H 0.8755 -0.0528 0.9760 0.091 Uiso 0.25 1 calc PR A 2
C25' C 0.8665(13) -0.1129(7) 0.9046(9) 0.073(4) Uani 0.25 1 d PDU A 2
H25C H 0.8305 -0.1288 0.9004 0.088 Uiso 0.25 1 calc PR A 2
H25D H 0.8795 -0.1181 0.8521 0.088 Uiso 0.25 1 calc PR A 2
C26' C 0.8818(12) -0.1337(11) 0.9807(7) 0.065(5) Uani 0.25 1 d PDU A 2
H26C H 0.9176 -0.1205 0.9783 0.078 Uiso 0.25 1 calc PR A 2
H26D H 0.8659 -0.1697 0.9748 0.078 Uiso 0.25 1 calc PR A 2
C27 C 0.8686(4) -0.1218(4) 1.0690(5) 0.061(3) Uani 0.50 1 d PGDU . .
C28 C 0.8172(4) -0.1427(4) 1.0759(5) 0.072(3) Uani 0.50 1 d PGU . .
H28A H 0.7959 -0.1632 1.0311 0.087 Uiso 0.50 1 d PR . .
C29 C 0.7968(3) -0.1340(4) 1.1477(6) 0.074(4) Uani 0.50 1 d PGU . .
H29A H 0.7613 -0.1484 1.1524 0.088 Uiso 0.50 1 d PR . .
N3 N 0.8277(4) -0.1043(4) 1.2126(5) 0.051(3) Uani 0.50 1 d PGU . .
C30 C 0.8791(3) -0.0834(4) 1.2057(5) 0.068(3) Uani 0.50 1 d PGU . .
H30A H 0.9004 -0.0630 1.2505 0.081 Uiso 0.50 1 d PR . .
C31 C 0.8995(3) -0.0922(4) 1.1339(7) 0.086(6) Uani 0.50 1 d PG . .
H31A H 0.9350 -0.0777 1.1291 0.103 Uiso 0.50 1 d PR . .
O1 O 0.88253(13) 0.19732(14) 0.5659(2) 0.0329(8) Uani 1 1 d . A .
O2 O 0.93846(15) 0.17466(16) 0.5975(3) 0.0479(11) Uani 1 1 d . A .
O3 O 0.98078(14) 0.44364(13) 0.0942(2) 0.0361(8) Uani 1 1 d . . .
O4 O 1.10114(12) 0.26089(12) 0.3221(2) 0.0274(7) Uani 1 1 d . . .
O5 O 1.06208(15) 0.19226(14) 0.3957(3) 0.0426(10) Uani 1 1 d . . .
O6 O 0.89846(15) 0.39384(17) 0.1148(3) 0.0535(12) Uani 1 1 d . . .
N1S N 0.7523(14) 0.1555(11) 0.210(2) 0.205(8) Uani 0.50 1 d PDU B 1
C1S C 0.7844(15) 0.1433(16) 0.261(3) 0.246(11) Uani 0.50 1 d PDU B 1
H1SA H 0.7771 0.1100 0.2478 0.369 Uiso 0.50 1 calc PR B 1
H1SB H 0.7783 0.1453 0.3201 0.369 Uiso 0.50 1 calc PR B 1
H1SC H 0.8187 0.1664 0.2483 0.369 Uiso 0.50 1 calc PR B 1
C2S C 0.7026(13) 0.1118(14) 0.199(4) 0.227(11) Uani 0.50 1 d PDU B 1
H2SA H 0.6917 0.1106 0.1423 0.341 Uiso 0.50 1 calc PR B 1
H2SB H 0.6797 0.1138 0.2377 0.341 Uiso 0.50 1 calc PR B 1
H2SC H 0.7041 0.0821 0.2112 0.341 Uiso 0.50 1 calc PR B 1
C3S C 0.7606(12) 0.1860(13) 0.148(2) 0.223(9) Uani 0.50 1 d PDU B 1
H3SA H 0.7364 0.1817 0.1089 0.268 Uiso 0.50 1 calc PR B 1
O1S O 0.8046(11) 0.2217(11) 0.146(2) 0.249(9) Uani 0.50 1 d PDU B 1
N1S' N 0.7660(15) 0.1845(11) 0.228(2) 0.233(9) Uani 0.50 1 d PDU C 2
C1S' C 0.7843(15) 0.2369(13) 0.207(3) 0.232(10) Uani 0.50 1 d PDU C 2
H1SD H 0.8193 0.2562 0.2195 0.348 Uiso 0.50 1 calc PR C 2
H1SE H 0.7667 0.2492 0.2400 0.348 Uiso 0.50 1 calc PR C 2
H1SF H 0.7790 0.2396 0.1480 0.348 Uiso 0.50 1 calc PR C 2
C2S' C 0.7874(16) 0.1802(15) 0.309(3) 0.235(11) Uani 0.50 1 d PDU C 2
H2SD H 0.7653 0.1763 0.3542 0.352 Uiso 0.50 1 calc PR C 2
H2SE H 0.8190 0.2099 0.3176 0.352 Uiso 0.50 1 calc PR C 2
H2SF H 0.7921 0.1518 0.3065 0.352 Uiso 0.50 1 calc PR C 2
C3S' C 0.7604(17) 0.1464(12) 0.186(3) 0.236(10) Uani 0.50 1 d PDU C 2
H3SB H 0.7807 0.1490 0.1405 0.283 Uiso 0.50 1 calc PR C 2
O1S' O 0.7253(13) 0.1056(10) 0.211(3) 0.264(11) Uani 0.50 1 d PDU C 2


_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 O1 2.076(3) . ?
Co1 O1 2.076(3) 13_656 ?
Co1 O3 2.139(3) 17 ?
Co1 O3 2.139(3) 8_645 ?
Co1 O4 2.152(3) 12_546 ?
Co1 O4 2.152(3) 6_665 ?
Co2 O6 1.978(4) 8_645 ?
Co2 O2 2.022(4) . ?
Co2 O7' 2.104(10) . ?
Co2 O7 2.106(5) . ?
Co2 N2 2.124(6) . ?
Co2 N3 2.14(4) 11_667 ?
Co2 O4 2.159(3) 12_546 ?
Co2 O5 2.161(4) 12_546 ?
Co2 C14 2.487(5) 12_546 ?
C1 C2 1.385(6) . ?
C1 C6 1.387(7) . ?
C1 C13 1.516(6) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(7) . ?
C3 C14 1.486(6) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(7) . ?
C5 C7 1.490(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(8) . ?
C7 C12 1.387(7) . ?
C8 C9 1.388(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(7) . ?
C10 C15 1.506(7) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.238(6) . ?
C13 O2 1.255(6) . ?
C14 O5 1.248(6) . ?
C14 O4 1.270(6) . ?
C14 Co2 2.487(5) 11_666 ?
C15 O3 1.239(6) . ?
C15 O6 1.276(6) . ?
N1 C18 1.297(9) . ?
N1 C17 1.456(9) . ?
N1 C16 1.466(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O7 1.254(9) . ?
C18 H18 0.9300 . ?
N1' C18' 1.295(13) . ?
N1' C17' 1.463(11) . ?
N1' C16' 1.463(11) . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' O7' 1.251(13) . ?
C18' H18A 0.9300 . ?
N2 N3 0.63(5) 11_667 ?
N2 C30 1.02(4) 11_667 ?
N2 C19 1.3900 . ?
N2 C23 1.3900 . ?
C19 C29 0.94(5) 11_667 ?
C19 N3 0.97(4) 11_667 ?
C19 C20 1.3900 . ?
C19 C28 1.48(3) 11_667 ?
C19 C30 1.51(4) 11_667 ?
C19 C27 1.880(11) 11_667 ?
C19 C31 1.89(3) 11_667 ?
C19 H19A 0.9601 . ?
C20 C27 0.742(11) 11_667 ?
C20 C31 1.19(3) 11_667 ?
C20 C28 1.38(4) 11_667 ?
C20 C21 1.3900 . ?
C20 C30 1.91(4) 11_667 ?
C20 C29 2.03(5) 11_667 ?
C20 H20A 0.9600 . ?
C21 C31 0.97(3) 11_667 ?
C21 C22 1.3900 . ?
C21 C24' 1.558(11) . ?
C21 C24 1.560(10) . ?
C21 C27 1.704(15) 11_667 ?
C21 C30 1.94(4) 11_667 ?
C22 C23 1.3900 . ?
C22 C30 1.59(4) 11_667 ?
C22 C31 1.63(3) 11_667 ?
C22 H22A 0.9601 . ?
C23 C30 1.08(3) 11_667 ?
C23 H23A 0.9602 . ?
C24 C25 1.558(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.546(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.550(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24' C25' 1.550(11) . ?
C24' C31 2.02(3) 11_667 ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' C26' 1.547(10) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' C27 1.551(10) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27 C20 0.74(3) 12_547 ?
C27 C28 1.3900 . ?
C27 C31 1.3900 . ?
C27 C21 1.70(4) 12_547 ?
C27 C19 1.880(13) 12_547 ?
C28 C20 1.38(3) 12_547 ?
C28 C29 1.3900 . ?
C28 C19 1.479(19) 12_547 ?
C28 H28A 0.9600 . ?
C29 C19 0.94(3) 12_547 ?
C29 N3 1.3900 . ?
C29 C20 2.03(2) 12_547 ?
C29 H29A 0.9596 . ?
N3 N2 0.630(11) 12_547 ?
N3 C19 0.967(11) 12_547 ?
N3 C30 1.3900 . ?
N3 Co2 2.139(6) 12_547 ?
C30 N2 1.021(12) 12_547 ?
C30 C23 1.08(3) 12_547 ?
C30 C31 1.3900 . ?
C30 C19 1.51(3) 12_547 ?
C30 C22 1.59(4) 12_547 ?
C30 C20 1.91(2) 12_547 ?
C30 C21 1.94(3) 12_547 ?
C30 H30A 0.9602 . ?
C31 C21 0.97(4) 12_547 ?
C31 C20 1.19(4) 12_547 ?
C31 C22 1.63(4) 12_547 ?
C31 C19 1.89(3) 12_547 ?
C31 C24' 2.019(15) 12_547 ?
C31 H31A 0.9600 . ?
O3 Co1 2.139(3) 6_664 ?
O4 Co1 2.152(3) 8_644 ?
O4 Co2 2.159(3) 11_666 ?
O5 Co2 2.161(4) 11_666 ?
O6 Co2 1.978(4) 6_664 ?
N1S C3S 1.297(13) . ?
N1S C2S 1.466(11) . ?
N1S C1S 1.466(11) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S O1S 1.254(13) . ?
C3S H3SA 0.9300 . ?
N1S' C3S' 1.292(13) . ?
N1S' C2S' 1.466(11) . ?
N1S' C1S' 1.467(11) . ?
C1S' H1SD 0.9600 . ?
C1S' H1SE 0.9600 . ?
C1S' H1SF 0.9600 . ?
C2S' H2SD 0.9600 . ?
C2S' H2SE 0.9600 . ?
C2S' H2SF 0.9600 . ?
C3S' O1S' 1.252(13) . ?
C3S' H3SB 0.9300 . ?

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
O1 Co1 O1 179.996(1) . 13_656 ?
O1 Co1 O3 85.84(14) . 17 ?
O1 Co1 O3 94.16(14) 13_656 17 ?
O1 Co1 O3 94.15(14) . 8_645 ?
O1 Co1 O3 85.85(14) 13_656 8_645 ?
O3 Co1 O3 179.992(2) 17 8_645 ?
O1 Co1 O4 95.63(13) . 12_546 ?
O1 Co1 O4 84.37(13) 13_656 12_546 ?
O3 Co1 O4 89.40(13) 17 12_546 ?
O3 Co1 O4 90.60(13) 8_645 12_546 ?
O1 Co1 O4 84.37(13) . 6_665 ?
O1 Co1 O4 95.62(13) 13_656 6_665 ?
O3 Co1 O4 90.60(13) 17 6_665 ?
O3 Co1 O4 89.40(13) 8_645 6_665 ?
O4 Co1 O4 180.00(16) 12_546 6_665 ?
O6 Co2 O2 93.4(2) 8_645 . ?
O6 Co2 O7' 102(2) 8_645 . ?
O2 Co2 O7' 91(2) . . ?
O6 Co2 O7 96.0(4) 8_645 . ?
O2 Co2 O7 84.8(4) . . ?
O7' Co2 O7 9.0(16) . . ?
O6 Co2 N2 96.5(3) 8_645 . ?
O2 Co2 N2 164.7(3) . . ?
O7' Co2 N2 75.9(19) . . ?
O7 Co2 N2 82.6(4) . . ?
O6 Co2 N3 85.0(8) 8_645 11_667 ?
O2 Co2 N3 178.2(12) . 11_667 ?
O7' Co2 N3 90(2) . 11_667 ?
O7 Co2 N3 96.2(12) . 11_667 ?
N2 Co2 N3 17.0(13) . 11_667 ?
O6 Co2 O4 100.79(16) 8_645 12_546 ?
O2 Co2 O4 92.47(14) . 12_546 ?
O7' Co2 O4 156(2) . 12_546 ?
O7 Co2 O4 163.2(4) . 12_546 ?
N2 Co2 O4 97.1(3) . 12_546 ?
N3 Co2 O4 87.0(10) 11_667 12_546 ?
O6 Co2 O5 160.51(17) 8_645 12_546 ?
O2 Co2 O5 93.43(18) . 12_546 ?
O7' Co2 O5 96(2) . 12_546 ?
O7 Co2 O5 102.8(4) . 12_546 ?
N2 Co2 O5 81.0(3) . 12_546 ?
N3 Co2 O5 87.9(5) 11_667 12_546 ?
O4 Co2 O5 60.69(13) 12_546 12_546 ?
O6 Co2 C14 130.83(18) 8_645 12_546 ?
O2 Co2 C14 95.56(17) . 12_546 ?
O7' Co2 C14 126(2) . 12_546 ?
O7 Co2 C14 132.9(4) . 12_546 ?
N2 Co2 C14 86.7(3) . 12_546 ?
N3 Co2 C14 84.9(5) 11_667 12_546 ?
O4 Co2 C14 30.70(14) 12_546 12_546 ?
O5 Co2 C14 30.12(14) 12_546 12_546 ?
C2 C1 C6 119.2(4) . . ?
C2 C1 C13 117.7(4) . . ?
C6 C1 C13 123.1(4) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 C14 121.4(4) . . ?
C2 C3 C14 119.0(4) . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C7 119.4(4) . . ?
C6 C5 C7 122.2(5) . . ?
C1 C6 C5 121.2(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C12 118.6(5) . . ?
C8 C7 C5 120.5(5) . . ?
C12 C7 C5 120.8(5) . . ?
C7 C8 C9 120.6(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 C15 121.5(5) . . ?
C9 C10 C15 120.1(5) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.7(5) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O1 C13 O2 126.6(4) . . ?
O1 C13 C1 119.0(4) . . ?
O2 C13 C1 114.4(4) . . ?
O5 C14 O4 120.1(4) . . ?
O5 C14 C3 119.0(4) . . ?
O4 C14 C3 120.7(4) . . ?
O5 C14 Co2 60.3(3) . 11_666 ?
O4 C14 Co2 60.2(2) . 11_666 ?
C3 C14 Co2 169.3(3) . 11_666 ?
O3 C15 O6 126.7(5) . . ?
O3 C15 C10 118.6(5) . . ?
O6 C15 C10 114.7(5) . . ?
C18 N1 C17 121.8(9) . . ?
C18 N1 C16 121.4(9) . . ?
C17 N1 C16 116.4(9) . . ?
O7 C18 N1 127.0(11) . . ?
O7 C18 H18 116.5 . . ?
N1 C18 H18 116.5 . . ?
C18 O7 Co2 117.4(6) . . ?
C18' N1' C17' 120(4) . . ?
C18' N1' C16' 117(4) . . ?
C17' N1' C16' 121(4) . . ?
N1' C16' H16D 109.5 . . ?
N1' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
N1' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
N1' C17' H17D 109.5 . . ?
N1' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
N1' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O7' C18' N1' 119(4) . . ?
O7' C18' H18A 120.7 . . ?
N1' C18' H18A 120.7 . . ?
C18' O7' Co2 117(3) . . ?
N3 N2 C30 112(4) 11_667 11_667 ?
N3 N2 C19 37(4) 11_667 . ?
C30 N2 C19 76(2) 11_667 . ?
N3 N2 C23 155(4) 11_667 . ?
C30 N2 C23 50.3(19) 11_667 . ?
C19 N2 C23 120.0 . . ?
N3 N2 Co2 83(4) 11_667 . ?
C30 N2 Co2 157(2) 11_667 . ?
C19 N2 Co2 120.0(4) . . ?
C23 N2 Co2 119.6(4) . . ?
C29 C19 N3 93(4) 11_667 11_667 ?
C29 C19 C20 120(3) 11_667 . ?
N3 C19 C20 142(3) 11_667 . ?
C29 C19 N2 117(3) 11_667 . ?
N3 C19 N2 23(3) 11_667 . ?
C20 C19 N2 120.0 . . ?
C29 C19 C28 66(2) 11_667 11_667 ?
N3 C19 C28 159(4) 11_667 11_667 ?
C20 C19 C28 57.5(14) . 11_667 ?
N2 C19 C28 177.5(14) . 11_667 ?
C29 C19 C30 157(4) 11_667 11_667 ?
N3 C19 C30 64(3) 11_667 11_667 ?
C20 C19 C30 82.2(15) . 11_667 ?
N2 C19 C30 40.9(13) . 11_667 ?
C28 C19 C30 137(3) 11_667 11_667 ?
C29 C19 C27 113(2) 11_667 11_667 ?
N3 C19 C27 154(3) 11_667 11_667 ?
C20 C19 C27 19.9(5) . 11_667 ?
N2 C19 C27 130.6(5) . 11_667 ?
C28 C19 C27 47.0(15) 11_667 11_667 ?
C30 C19 C27 89.8(14) 11_667 11_667 ?
C29 C19 C31 156(3) 11_667 11_667 ?
N3 C19 C31 110(3) 11_667 11_667 ?
C20 C19 C31 38.9(10) . 11_667 ?
N2 C19 C31 87.4(9) . 11_667 ?
C28 C19 C31 90.3(17) 11_667 11_667 ?
C30 C19 C31 46.5(11) 11_667 11_667 ?
C27 C19 C31 43.2(9) 11_667 11_667 ?
C29 C19 H19A 18.5 11_667 . ?
N3 C19 H19A 97.2 11_667 . ?
C20 C19 H19A 120.0 . . ?
N2 C19 H19A 120.0 . . ?
C28 C19 H19A 62.5 11_667 . ?
C30 C19 H19A 153.1 11_667 . ?
C27 C19 H19A 106.8 11_667 . ?
C31 C19 H19A 145.4 11_667 . ?
C27 C20 C31 88.8(13) 11_667 11_667 ?
C27 C20 C28 75.1(14) 11_667 11_667 ?
C31 C20 C28 138.6(18) 11_667 11_667 ?
C27 C20 C21 101.7(12) 11_667 . ?
C31 C20 C21 43.5(14) 11_667 . ?
C28 C20 C21 175.5(15) 11_667 . ?
C27 C20 C19 120.6(12) 11_667 . ?
C31 C20 C19 94.0(16) 11_667 . ?
C28 C20 C19 64.5(15) 11_667 . ?
C21 C20 C19 120.0 . . ?
C27 C20 C30 124.4(15) 11_667 11_667 ?
C31 C20 C30 46.5(11) 11_667 11_667 ?
C28 C20 C30 114(2) 11_667 11_667 ?
C21 C20 C30 70.0(13) . 11_667 ?
C19 C20 C30 51.7(13) . 11_667 ?
C27 C20 C29 111.6(13) 11_667 11_667 ?
C31 C20 C29 117(2) 11_667 11_667 ?
C28 C20 C29 43.0(11) 11_667 11_667 ?
C21 C20 C29 141.4(11) . 11_667 ?
C19 C20 C29 23.6(12) . 11_667 ?
C30 C20 C29 75.2(14) 11_667 11_667 ?
C27 C20 H20A 44.5 11_667 . ?
C31 C20 H20A 130.9 11_667 . ?
C28 C20 H20A 55.5 11_667 . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C30 C20 H20A 164.2 11_667 . ?
C29 C20 H20A 97.8 11_667 . ?
C31 C21 C20 57(2) 11_667 . ?
C31 C21 C22 85.0(18) 11_667 . ?
C20 C21 C22 120.0 . . ?
C31 C21 C24' 103.3(15) 11_667 . ?
C20 C21 C24' 111.8(12) . . ?
C22 C21 C24' 122.0(15) . . ?
C31 C21 C24 132.5(16) 11_667 . ?
C20 C21 C24 125.8(13) . . ?
C22 C21 C24 114.1(13) . . ?
C24' C21 C24 29.4(12) . . ?
C31 C21 C27 54.7(18) 11_667 11_667 ?
C20 C21 C27 25.3(4) . 11_667 ?
C22 C21 C27 135.9(5) . 11_667 ?
C24' C21 C27 87.5(11) . 11_667 ?
C24 C21 C27 106.9(13) . 11_667 ?
C31 C21 C30 42.7(12) 11_667 11_667 ?
C20 C21 C30 67.7(13) . 11_667 ?
C22 C21 C30 53.9(11) . 11_667 ?
C24' C21 C30 142.4(14) . 11_667 ?
C24 C21 C30 163.5(17) . 11_667 ?
C27 C21 C30 82.5(11) 11_667 11_667 ?
C23 C22 C21 120.0 . . ?
C23 C22 C30 41.8(11) . 11_667 ?
C21 C22 C30 81.0(14) . 11_667 ?
C23 C22 C31 93.0(12) . 11_667 ?
C21 C22 C31 36.7(11) . 11_667 ?
C30 C22 C31 51.2(9) 11_667 11_667 ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C30 C22 H22A 154.5 11_667 . ?
C31 C22 H22A 138.7 11_667 . ?
C30 C23 C22 79(2) 11_667 . ?
C30 C23 N2 47(2) 11_667 . ?
C22 C23 N2 120.0 . . ?
C30 C23 H23A 151.1 11_667 . ?
C22 C23 H23A 120.0 . . ?
N2 C23 H23A 120.0 . . ?
C25 C24 C21 112.4(11) . . ?
C25 C24 H24A 109.1 . . ?
C21 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C21 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 114.0(17) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 114.0(11) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C25' C24' C21 114.5(11) . . ?
C25' C24' C31 140.6(12) . 11_667 ?
C21 C24' C31 28.0(5) . 11_667 ?
C25' C24' H24C 108.6 . . ?
C21 C24' H24C 108.6 . . ?
C31 C24' H24C 86.8 11_667 . ?
C25' C24' H24D 108.6 . . ?
C21 C24' H24D 108.6 . . ?
C31 C24' H24D 100.2 11_667 . ?
H24C C24' H24D 107.6 . . ?
C26' C25' C24' 104.3(17) . . ?
C26' C25' H25C 110.9 . . ?
C24' C25' H25C 110.9 . . ?
C26' C25' H25D 110.9 . . ?
C24' C25' H25D 110.9 . . ?
H25C C25' H25D 108.9 . . ?
C25' C26' C27 115.3(11) . . ?
C25' C26' H26C 108.5 . . ?
C27 C26' H26C 108.5 . . ?
C25' C26' H26D 108.5 . . ?
C27 C26' H26D 108.5 . . ?
H26C C26' H26D 107.5 . . ?
C20 C27 C28 74(2) 12_547 . ?
C20 C27 C31 59(3) 12_547 . ?
C28 C27 C31 120.0 . . ?
C20 C27 C26 143(3) 12_547 . ?
C28 C27 C26 133.4(15) . . ?
C31 C27 C26 106.2(15) . . ?
C20 C27 C26' 148(3) 12_547 . ?
C28 C27 C26' 109.7(14) . . ?
C31 C27 C26' 130.1(14) . . ?
C26 C27 C26' 23.9(17) . . ?
C20 C27 C21 53(2) 12_547 12_547 ?
C28 C27 C21 126.7(7) . 12_547 ?
C31 C27 C21 34.9(14) . 12_547 ?
C26 C27 C21 94.2(13) . 12_547 ?
C26' C27 C21 113.6(12) . 12_547 ?
C20 C27 C19 39.5(12) 12_547 12_547 ?
C28 C27 C19 51.1(10) . 12_547 ?
C31 C27 C19 68.9(10) . 12_547 ?
C26 C27 C19 173.2(17) . 12_547 ?
C26' C27 C19 160.6(17) . 12_547 ?
C21 C27 C19 84.3(9) 12_547 12_547 ?
C20 C28 C29 94.4(4) 12_547 . ?
C20 C28 C27 31.1(10) 12_547 . ?
C29 C28 C27 120.0 . . ?
C20 C28 C19 58.0(13) 12_547 12_547 ?
C29 C28 C19 38.2(11) . 12_547 ?
C27 C28 C19 81.8(11) . 12_547 ?
C20 C28 H28A 141.3 12_547 . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C19 C28 H28A 158.2 12_547 . ?
C19 C29 C28 76.0(6) 12_547 . ?
C19 C29 N3 44.0(6) 12_547 . ?
C28 C29 N3 120.0 . . ?
C19 C29 C20 36.3(8) 12_547 12_547 ?
C28 C29 C20 42.6(7) . 12_547 ?
N3 C29 C20 79.1(8) . 12_547 ?
C19 C29 H29A 163.9 12_547 . ?
C28 C29 H29A 120.0 . . ?
N3 C29 H29A 120.0 . . ?
C20 C29 H29A 157.5 12_547 . ?
N2 N3 C19 119(2) 12_547 12_547 ?
N2 N3 C29 161.2(10) 12_547 . ?
C19 N3 C29 43(2) 12_547 . ?
N2 N3 C30 42.8(10) 12_547 . ?
C19 N3 C30 77(2) 12_547 . ?
C29 N3 C30 120.0 . . ?
N2 N3 Co2 80.2(8) 12_547 12_547 ?
C19 N3 Co2 160(2) 12_547 12_547 ?
C29 N3 Co2 118.3(5) . 12_547 ?
C30 N3 Co2 120.9(5) . 12_547 ?
N2 C30 C23 83(2) 12_547 12_547 ?
N2 C30 C31 144.3(6) 12_547 . ?
C23 C30 C31 125.0(18) 12_547 . ?
N2 C30 N3 24.8(6) 12_547 . ?
C23 C30 N3 106.1(18) 12_547 . ?
C31 C30 N3 120.0 . . ?
N2 C30 C19 63.1(6) 12_547 12_547 ?
C23 C30 C19 136(3) 12_547 12_547 ?
C31 C30 C19 81.3(5) . 12_547 ?
N3 C30 C19 38.7(5) . 12_547 ?
N2 C30 C22 133.5(11) 12_547 12_547 ?
C23 C30 C22 59(2) 12_547 12_547 ?
C31 C30 C22 65.8(8) . 12_547 ?
N3 C30 C22 143.2(16) . 12_547 ?
C19 C30 C22 128(3) 12_547 12_547 ?
N2 C30 C20 106.5(8) 12_547 12_547 ?
C23 C30 C20 135(4) 12_547 12_547 ?
C31 C30 C20 38.4(8) . 12_547 ?
N3 C30 C20 83.8(8) . 12_547 ?
C19 C30 C20 46.2(6) 12_547 12_547 ?
C22 C30 C20 86.5(15) 12_547 12_547 ?
N2 C30 C21 137.6(12) 12_547 12_547 ?
C23 C30 C21 102(3) 12_547 12_547 ?
C31 C30 C21 28.4(11) . 12_547 ?
N3 C30 C21 121.7(11) . 12_547 ?
C19 C30 C21 87.6(12) 12_547 12_547 ?
C22 C30 C21 45.1(9) 12_547 12_547 ?
C20 C30 C21 42.3(6) 12_547 12_547 ?
N2 C30 H30A 95.5 12_547 . ?
C23 C30 H30A 31.7 12_547 . ?
C31 C30 H30A 120.0 . . ?
N3 C30 H30A 120.0 . . ?
C19 C30 H30A 158.7 12_547 . ?
C22 C30 H30A 66.9 12_547 . ?
C20 C30 H30A 153.1 12_547 . ?
C21 C30 H30A 110.7 12_547 . ?
C21 C31 C20 79(3) 12_547 12_547 ?
C21 C31 C30 108.9(10) 12_547 . ?
C20 C31 C30 95.1(4) 12_547 . ?
C21 C31 C27 90(2) 12_547 . ?
C20 C31 C27 32.3(12) 12_547 . ?
C30 C31 C27 120.0 . . ?
C21 C31 C22 58.4(19) 12_547 12_547 ?
C20 C31 C22 117(3) 12_547 12_547 ?
C30 C31 C22 62.9(10) . 12_547 ?
C27 C31 C22 144.1(18) . 12_547 ?
C21 C31 C19 110(3) 12_547 12_547 ?
C20 C31 C19 47.1(7) 12_547 12_547 ?
C30 C31 C19 52.1(6) . 12_547 ?
C27 C31 C19 67.9(6) . 12_547 ?
C22 C31 C19 104.1(11) 12_547 12_547 ?
C21 C31 C24' 48.7(10) 12_547 12_547 ?
C20 C31 C24' 95.6(14) 12_547 12_547 ?
C30 C31 C24' 152.3(9) . 12_547 ?
C27 C31 C24' 80.7(12) . 12_547 ?
C22 C31 C24' 89.4(13) 12_547 12_547 ?
C19 C31 C24' 142.6(15) 12_547 12_547 ?
C21 C31 H31A 70.6 12_547 . ?
C20 C31 H31A 139.2 12_547 . ?
C30 C31 H31A 120.0 . . ?
C27 C31 H31A 120.0 . . ?
C22 C31 H31A 69.2 12_547 . ?
C19 C31 H31A 172.1 12_547 . ?
C24' C31 H31A 43.7 12_547 . ?
C13 O1 Co1 128.0(3) . . ?
C13 O2 Co2 141.4(3) . . ?
C15 O3 Co1 141.7(3) . 6_664 ?
C14 O4 Co1 135.7(3) . 8_644 ?
C14 O4 Co2 89.1(3) . 11_666 ?
Co1 O4 Co2 110.10(14) 8_644 11_666 ?
C14 O5 Co2 89.6(3) . 11_666 ?
C15 O6 Co2 126.7(4) . 6_664 ?
C3S N1S C2S 109(3) . . ?
C3S N1S C1S 134(3) . . ?
C2S N1S C1S 111(3) . . ?
O1S C3S N1S 113(3) . . ?
O1S C3S H3SA 123.4 . . ?
N1S C3S H3SA 123.4 . . ?
C3S' N1S' C2S' 103(4) . . ?
C3S' N1S' C1S' 134(4) . . ?
C2S' N1S' C1S' 111(3) . . ?
N1S' C1S' H1SD 109.5 . . ?
N1S' C1S' H1SE 109.5 . . ?
H1SD C1S' H1SE 109.5 . . ?
N1S' C1S' H1SF 109.5 . . ?
H1SD C1S' H1SF 109.5 . . ?
H1SE C1S' H1SF 109.5 . . ?
N1S' C2S' H2SD 109.5 . . ?
N1S' C2S' H2SE 109.5 . . ?
H2SD C2S' H2SE 109.5 . . ?
N1S' C2S' H2SF 109.5 . . ?
H2SD C2S' H2SF 109.5 . . ?
H2SE C2S' H2SF 109.5 . . ?
O1S' C3S' N1S' 114(3) . . ?
O1S' C3S' H3SB 123.0 . . ?
N1S' C3S' H3SB 123.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.5(7) . . . . ?
C13 C1 C2 C3 -176.8(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C14 -176.7(4) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C14 C3 C4 C5 174.2(5) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C3 C4 C5 C7 -174.1(5) . . . . ?
C2 C1 C6 C5 -2.7(8) . . . . ?
C13 C1 C6 C5 176.6(5) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C7 C5 C6 C1 176.6(5) . . . . ?
C4 C5 C7 C8 133.6(6) . . . . ?
C6 C5 C7 C8 -42.5(8) . . . . ?
C4 C5 C7 C12 -43.2(8) . . . . ?
C6 C5 C7 C12 140.7(6) . . . . ?
C12 C7 C8 C9 1.8(10) . . . . ?
C5 C7 C8 C9 -175.1(6) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C8 C9 C10 C15 178.3(6) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C15 C10 C11 C12 -177.9(5) . . . . ?
C8 C7 C12 C11 -1.4(9) . . . . ?
C5 C7 C12 C11 175.4(5) . . . . ?
C10 C11 C12 C7 -0.2(9) . . . . ?
C2 C1 C13 O1 -170.6(4) . . . . ?
C6 C1 C13 O1 10.1(7) . . . . ?
C2 C1 C13 O2 9.6(7) . . . . ?
C6 C1 C13 O2 -169.7(5) . . . . ?
C4 C3 C14 O5 -159.0(5) . . . . ?
C2 C3 C14 O5 17.6(7) . . . . ?
C4 C3 C14 O4 16.0(7) . . . . ?
C2 C3 C14 O4 -167.5(4) . . . . ?
C4 C3 C14 Co2 -76(2) . . . 11_666 ?
C2 C3 C14 Co2 100.7(19) . . . 11_666 ?
C11 C10 C15 O3 10.1(8) . . . . ?
C9 C10 C15 O3 -169.3(6) . . . . ?
C11 C10 C15 O6 -168.1(6) . . . . ?
C9 C10 C15 O6 12.4(8) . . . . ?
C17 N1 C18 O7 178.0(14) . . . . ?
C16 N1 C18 O7 5(2) . . . . ?
N1 C18 O7 Co2 -158.0(11) . . . . ?
O6 Co2 O7 C18 -51.5(13) 8_645 . . . ?
O2 Co2 O7 C18 41.4(12) . . . . ?
O7' Co2 O7 C18 172(20) . . . . ?
N2 Co2 O7 C18 -147.4(13) . . . . ?
N3 Co2 O7 C18 -137.1(14) 11_667 . . . ?
O4 Co2 O7 C18 122.7(10) 12_546 . . . ?
O5 Co2 O7 C18 133.7(12) 12_546 . . . ?
C14 Co2 O7 C18 134.1(10) 12_546 . . . ?
C17' N1' C18' O7' 171(7) . . . . ?
C16' N1' C18' O7' 5(10) . . . . ?
N1' C18' O7' Co2 -160(6) . . . . ?
O6 Co2 O7' C18' -46(7) 8_645 . . . ?
O2 Co2 O7' C18' 47(7) . . . . ?
O7 Co2 O7' C18' -2(14) . . . . ?
N2 Co2 O7' C18' -140(7) . . . . ?
N3 Co2 O7' C18' -131(7) 11_667 . . . ?
O4 Co2 O7' C18' 145(4) 12_546 . . . ?
O5 Co2 O7' C18' 141(7) 12_546 . . . ?
C14 Co2 O7' C18' 144(6) 12_546 . . . ?
O6 Co2 N2 N3 47.4(16) 8_645 . . 11_667 ?
O2 Co2 N2 N3 177.5(15) . . . 11_667 ?
O7' Co2 N2 N3 149(3) . . . 11_667 ?
O7 Co2 N2 N3 142.6(17) . . . 11_667 ?
O4 Co2 N2 N3 -54.4(16) 12_546 . . 11_667 ?
O5 Co2 N2 N3 -113.1(16) 12_546 . . 11_667 ?
C14 Co2 N2 N3 -83.4(16) 12_546 . . 11_667 ?
O6 Co2 N2 C30 -87(4) 8_645 . . 11_667 ?
O2 Co2 N2 C30 43(5) . . . 11_667 ?
O7' Co2 N2 C30 14(5) . . . 11_667 ?
O7 Co2 N2 C30 8(4) . . . 11_667 ?
N3 Co2 N2 C30 -134(4) 11_667 . . 11_667 ?
O4 Co2 N2 C30 171(4) 12_546 . . 11_667 ?
O5 Co2 N2 C30 113(4) 12_546 . . 11_667 ?
C14 Co2 N2 C30 142(4) 12_546 . . 11_667 ?
O6 Co2 N2 C19 44.1(5) 8_645 . . . ?
O2 Co2 N2 C19 174.2(9) . . . . ?
O7' Co2 N2 C19 145(2) . . . . ?
O7 Co2 N2 C19 139.3(7) . . . . ?
N3 Co2 N2 C19 -3.3(15) 11_667 . . . ?
O4 Co2 N2 C19 -57.7(5) 12_546 . . . ?
O5 Co2 N2 C19 -116.4(5) 12_546 . . . ?
C14 Co2 N2 C19 -86.7(5) 12_546 . . . ?
O6 Co2 N2 C23 -143.5(5) 8_645 . . . ?
O2 Co2 N2 C23 -13.4(15) . . . . ?
O7' Co2 N2 C23 -42(2) . . . . ?
O7 Co2 N2 C23 -48.3(7) . . . . ?
N3 Co2 N2 C23 169.1(18) 11_667 . . . ?
O4 Co2 N2 C23 114.7(5) 12_546 . . . ?
O5 Co2 N2 C23 56.0(5) 12_546 . . . ?
C14 Co2 N2 C23 85.8(5) 12_546 . . . ?
N3 N2 C19 C29 7.7(19) 11_667 . . 11_667 ?
C30 N2 C19 C29 176(2) 11_667 . . 11_667 ?
C23 N2 C19 C29 -159.3(14) . . . 11_667 ?
Co2 N2 C19 C29 13.1(13) . . . 11_667 ?
C30 N2 C19 N3 168(4) 11_667 . . 11_667 ?
C23 N2 C19 N3 -167(3) . . . 11_667 ?
Co2 N2 C19 N3 5(3) . . . 11_667 ?
N3 N2 C19 C20 167(3) 11_667 . . . ?
C30 N2 C19 C20 -25.1(13) 11_667 . . . ?
C23 N2 C19 C20 0.0 . . . . ?
Co2 N2 C19 C20 172.4(7) . . . . ?
N3 N2 C19 C28 165(26) 11_667 . . 11_667 ?
C30 N2 C19 C28 -27(25) 11_667 . . 11_667 ?
C23 N2 C19 C28 -2(25) . . . 11_667 ?
Co2 N2 C19 C28 170(25) . . . 11_667 ?
N3 N2 C19 C30 -168(4) 11_667 . . 11_667 ?
C23 N2 C19 C30 25.1(13) . . . 11_667 ?
Co2 N2 C19 C30 -162.5(15) . . . 11_667 ?
N3 N2 C19 C27 -172(3) 11_667 . . 11_667 ?
C30 N2 C19 C27 -4.4(11) 11_667 . . 11_667 ?
C23 N2 C19 C27 20.7(7) . . . 11_667 ?
Co2 N2 C19 C27 -166.9(8) . . . 11_667 ?
N3 N2 C19 C31 -171(3) 11_667 . . 11_667 ?
C30 N2 C19 C31 -2.9(8) 11_667 . . 11_667 ?
C23 N2 C19 C31 22.2(6) . . . 11_667 ?
Co2 N2 C19 C31 -165.4(7) . . . 11_667 ?
C29 C19 C20 C27 -73.5(17) 11_667 . . 11_667 ?
N3 C19 C20 C27 136(3) 11_667 . . 11_667 ?
N2 C19 C20 C27 127.9(15) . . . 11_667 ?
C28 C19 C20 C27 -52.2(14) 11_667 . . 11_667 ?
C30 C19 C20 C27 111.6(17) 11_667 . . 11_667 ?
C31 C19 C20 C27 90.9(16) 11_667 . . 11_667 ?
C29 C19 C20 C31 -164.4(15) 11_667 . . 11_667 ?
N3 C19 C20 C31 45(3) 11_667 . . 11_667 ?
N2 C19 C20 C31 37.0(8) . . . 11_667 ?
C28 C19 C20 C31 -143.1(12) 11_667 . . 11_667 ?
C30 C19 C20 C31 20.7(7) 11_667 . . 11_667 ?
C27 C19 C20 C31 -90.9(16) 11_667 . . 11_667 ?
C29 C19 C20 C28 -21.3(9) 11_667 . . 11_667 ?
N3 C19 C20 C28 -171(4) 11_667 . . 11_667 ?
N2 C19 C20 C28 -179.9(12) . . . 11_667 ?
C30 C19 C20 C28 163.8(13) 11_667 . . 11_667 ?
C27 C19 C20 C28 52.2(14) 11_667 . . 11_667 ?
C31 C19 C20 C28 143.1(12) 11_667 . . 11_667 ?
C29 C19 C20 C21 158.6(14) 11_667 . . . ?
N3 C19 C20 C21 8(3) 11_667 . . . ?
N2 C19 C20 C21 0.0 . . . . ?
C28 C19 C20 C21 179.9(12) 11_667 . . . ?
C30 C19 C20 C21 -16.3(5) 11_667 . . . ?
C27 C19 C20 C21 -127.9(15) 11_667 . . . ?
C31 C19 C20 C21 -37.0(8) 11_667 . . . ?
C29 C19 C20 C30 174.9(15) 11_667 . . 11_667 ?
N3 C19 C20 C30 25(2) 11_667 . . 11_667 ?
N2 C19 C20 C30 16.3(5) . . . 11_667 ?
C28 C19 C20 C30 -163.8(13) 11_667 . . 11_667 ?
C27 C19 C20 C30 -111.6(17) 11_667 . . 11_667 ?
C31 C19 C20 C30 -20.7(7) 11_667 . . 11_667 ?
N3 C19 C20 C29 -150(4) 11_667 . . 11_667 ?
N2 C19 C20 C29 -158.6(14) . . . 11_667 ?
C28 C19 C20 C29 21.3(9) 11_667 . . 11_667 ?
C30 C19 C20 C29 -174.9(15) 11_667 . . 11_667 ?
C27 C19 C20 C29 73.5(17) 11_667 . . 11_667 ?
C31 C19 C20 C29 164.4(15) 11_667 . . 11_667 ?
C27 C20 C21 C31 -75.5(15) 11_667 . . 11_667 ?
C28 C20 C21 C31 -121(14) 11_667 . . 11_667 ?
C19 C20 C21 C31 60.7(15) . . . 11_667 ?
C30 C20 C21 C31 47.1(16) 11_667 . . 11_667 ?
C29 C20 C21 C31 74(2) 11_667 . . 11_667 ?
C27 C20 C21 C22 -136.1(13) 11_667 . . . ?
C31 C20 C21 C22 -60.7(15) 11_667 . . . ?
C28 C20 C21 C22 179(100) 11_667 . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C30 C20 C21 C22 -13.5(5) 11_667 . . . ?
C29 C20 C21 C22 13.6(13) 11_667 . . . ?
C27 C20 C21 C24' 16.7(17) 11_667 . . . ?
C31 C20 C21 C24' 92(2) 11_667 . . . ?
C28 C20 C21 C24' -29(14) 11_667 . . . ?
C19 C20 C21 C24' 152.8(15) . . . . ?
C30 C20 C21 C24' 139.3(15) 11_667 . . . ?
C29 C20 C21 C24' 166.4(19) 11_667 . . . ?
C27 C20 C21 C24 46.4(15) 11_667 . . . ?
C31 C20 C21 C24 121.9(18) 11_667 . . . ?
C28 C20 C21 C24 1(14) 11_667 . . . ?
C19 C20 C21 C24 -177.5(12) . . . . ?
C30 C20 C21 C24 169.0(13) 11_667 . . . ?
C29 C20 C21 C24 -163.9(16) 11_667 . . . ?
C31 C20 C21 C27 75.5(15) 11_667 . . 11_667 ?
C28 C20 C21 C27 -45(13) 11_667 . . 11_667 ?
C19 C20 C21 C27 136.1(13) . . . 11_667 ?
C30 C20 C21 C27 122.6(15) 11_667 . . 11_667 ?
C29 C20 C21 C27 150(2) 11_667 . . 11_667 ?
C27 C20 C21 C30 -122.6(15) 11_667 . . 11_667 ?
C31 C20 C21 C30 -47.1(16) 11_667 . . 11_667 ?
C28 C20 C21 C30 -168(14) 11_667 . . 11_667 ?
C19 C20 C21 C30 13.5(4) . . . 11_667 ?
C29 C20 C21 C30 27.1(10) 11_667 . . 11_667 ?
C31 C21 C22 C23 -47.4(17) 11_667 . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C24' C21 C22 C23 -150.0(12) . . . . ?
C24 C21 C22 C23 177.8(11) . . . . ?
C27 C21 C22 C23 -25.2(8) 11_667 . . . ?
C30 C21 C22 C23 -15.5(8) 11_667 . . . ?
C31 C21 C22 C30 -31.9(11) 11_667 . . 11_667 ?
C20 C21 C22 C30 15.5(8) . . . 11_667 ?
C24' C21 C22 C30 -134.4(15) . . . 11_667 ?
C24 C21 C22 C30 -166.7(13) . . . 11_667 ?
C27 C21 C22 C30 -9.6(9) 11_667 . . 11_667 ?
C20 C21 C22 C31 47.4(17) . . . 11_667 ?
C24' C21 C22 C31 -103(2) . . . 11_667 ?
C24 C21 C22 C31 -135(2) . . . 11_667 ?
C27 C21 C22 C31 22.3(16) 11_667 . . 11_667 ?
C30 C21 C22 C31 31.9(11) 11_667 . . 11_667 ?
C21 C22 C23 C30 23.4(17) . . . 11_667 ?
C31 C22 C23 C30 -2.7(8) 11_667 . . 11_667 ?
C21 C22 C23 N2 0.0 . . . . ?
C30 C22 C23 N2 -23.4(17) 11_667 . . . ?
C31 C22 C23 N2 -26.1(10) 11_667 . . . ?
N3 N2 C23 C30 -51(5) 11_667 . . 11_667 ?
C19 N2 C23 C30 -32(2) . . . 11_667 ?
Co2 N2 C23 C30 155(2) . . . 11_667 ?
N3 N2 C23 C22 -19(5) 11_667 . . . ?
C30 N2 C23 C22 32(2) 11_667 . . . ?
C19 N2 C23 C22 0.0 . . . . ?
Co2 N2 C23 C22 -172.4(7) . . . . ?
C31 C21 C24 C25 -31(4) 11_667 . . . ?
C20 C21 C24 C25 -107(2) . . . . ?
C22 C21 C24 C25 75(2) . . . . ?
C24' C21 C24 C25 -38(3) . . . . ?
C27 C21 C24 C25 -88(2) 11_667 . . . ?
C30 C21 C24 C25 34(6) 11_667 . . . ?
C21 C24 C25 C26 162(2) . . . . ?
C24 C25 C26 C27 -54(3) . . . . ?
C31 C21 C24' C25' -162(3) 11_667 . . . ?
C20 C21 C24' C25' 138(2) . . . . ?
C22 C21 C24' C25' -70(3) . . . . ?
C24 C21 C24' C25' 13(2) . . . . ?
C27 C21 C24' C25' 145(3) 11_667 . . . ?
C30 C21 C24' C25' -141(3) 11_667 . . . ?
C20 C21 C24' C31 -60(2) . . . 11_667 ?
C22 C21 C24' C31 92(2) . . . 11_667 ?
C24 C21 C24' C31 175(4) . . . 11_667 ?
C27 C21 C24' C31 -53(2) 11_667 . . 11_667 ?
C30 C21 C24' C31 21.4(14) 11_667 . . 11_667 ?
C21 C24' C25' C26' 176(2) . . . . ?
C31 C24' C25' C26' 163(3) 11_667 . . . ?
C24' C25' C26' C27 53(3) . . . . ?
C25 C26 C27 C20 -150(5) . . . 12_547 ?
C25 C26 C27 C28 82(3) . . . . ?
C25 C26 C27 C31 -91(2) . . . . ?
C25 C26 C27 C26' 90(4) . . . . ?
C25 C26 C27 C21 -124(3) . . . 12_547 ?
C25 C26 C27 C19 -47(15) . . . 12_547 ?
C25' C26' C27 C20 152(5) . . . 12_547 ?
C25' C26' C27 C28 61(3) . . . . ?
C25' C26' C27 C31 -114(2) . . . . ?
C25' C26' C27 C26 -113(4) . . . . ?
C25' C26' C27 C21 -150(3) . . . 12_547 ?
C25' C26' C27 C19 53(7) . . . 12_547 ?
C31 C27 C28 C20 -38(3) . . . 12_547 ?
C26 C27 C28 C20 150(3) . . . 12_547 ?
C26' C27 C28 C20 146(3) . . . 12_547 ?
C21 C27 C28 C20 3.3(12) 12_547 . . 12_547 ?
C19 C27 C28 C20 -37.1(15) 12_547 . . 12_547 ?
C20 C27 C28 C29 38(3) 12_547 . . . ?
C31 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C29 -172.3(11) . . . . ?
C26' C27 C28 C29 -175.6(11) . . . . ?
C21 C27 C28 C29 41.3(18) 12_547 . . . ?
C19 C27 C28 C29 1.0(16) 12_547 . . . ?
C20 C27 C28 C19 37.1(15) 12_547 . . 12_547 ?
C31 C27 C28 C19 -1.0(16) . . . 12_547 ?
C26 C27 C28 C19 -173.2(19) . . . 12_547 ?
C26' C27 C28 C19 -177(2) . . . 12_547 ?
C21 C27 C28 C19 40.4(9) 12_547 . . 12_547 ?
C20 C28 C29 C19 17.0(12) 12_547 . . 12_547 ?
C27 C28 C29 C19 -2(3) . . . 12_547 ?
C20 C28 C29 N3 18.6(17) 12_547 . . . ?
C27 C28 C29 N3 0.0 . . . . ?
C19 C28 C29 N3 2(3) 12_547 . . . ?
C27 C28 C29 C20 -18.6(17) . . . 12_547 ?
C19 C28 C29 C20 -17.0(12) 12_547 . . 12_547 ?
C19 C29 N3 N2 -19(7) 12_547 . . 12_547 ?
C28 C29 N3 N2 -21(5) . . . 12_547 ?
C20 C29 N3 N2 -8(6) 12_547 . . 12_547 ?
C28 C29 N3 C19 -2(4) . . . 12_547 ?
C20 C29 N3 C19 11(3) 12_547 . . 12_547 ?
C19 C29 N3 C30 2(4) 12_547 . . . ?
C28 C29 N3 C30 0.0 . . . . ?
C20 C29 N3 C30 12.7(12) 12_547 . . . ?
C19 C29 N3 Co2 172(4) 12_547 . . 12_547 ?
C28 C29 N3 Co2 170.0(6) . . . 12_547 ?
C20 C29 N3 Co2 -177.3(12) 12_547 . . 12_547 ?
C19 N3 C30 N2 -169(3) 12_547 . . 12_547 ?
C29 N3 C30 N2 -170(2) . . . 12_547 ?
Co2 N3 C30 N2 20.1(19) 12_547 . . 12_547 ?
N2 N3 C30 C23 21(4) 12_547 . . 12_547 ?
C19 N3 C30 C23 -147(5) 12_547 . . 12_547 ?
C29 N3 C30 C23 -149(3) . . . 12_547 ?
Co2 N3 C30 C23 41(3) 12_547 . . 12_547 ?
N2 N3 C30 C31 170(2) 12_547 . . . ?
C19 N3 C30 C31 2(2) 12_547 . . . ?
C29 N3 C30 C31 0.0 . . . . ?
Co2 N3 C30 C31 -169.7(7) 12_547 . . . ?
N2 N3 C30 C19 169(3) 12_547 . . 12_547 ?
C29 N3 C30 C19 -2(2) . . . 12_547 ?
Co2 N3 C30 C19 -171(3) 12_547 . . 12_547 ?
N2 N3 C30 C22 81(3) 12_547 . . 12_547 ?
C19 N3 C30 C22 -88(4) 12_547 . . 12_547 ?
C29 N3 C30 C22 -89.0(18) . . . 12_547 ?
Co2 N3 C30 C22 101.3(19) 12_547 . . 12_547 ?
N2 N3 C30 C20 157(2) 12_547 . . 12_547 ?
C19 N3 C30 C20 -11.9(14) 12_547 . . 12_547 ?
C29 N3 C30 C20 -13.4(12) . . . 12_547 ?
Co2 N3 C30 C20 176.9(12) 12_547 . . 12_547 ?
N2 N3 C30 C21 137(2) 12_547 . . 12_547 ?
C19 N3 C30 C21 -31.6(17) 12_547 . . 12_547 ?
C29 N3 C30 C21 -33.1(13) . . . 12_547 ?
Co2 N3 C30 C21 157.2(12) 12_547 . . 12_547 ?
N2 C30 C31 C21 -95(3) 12_547 . . 12_547 ?
C23 C30 C31 C21 41(2) 12_547 . . 12_547 ?
N3 C30 C31 C21 -102(2) . . . 12_547 ?
C19 C30 C31 C21 -101(3) 12_547 . . 12_547 ?
C22 C30 C31 C21 37.0(13) 12_547 . . 12_547 ?
C20 C30 C31 C21 -80(3) 12_547 . . 12_547 ?
N2 C30 C31 C20 -15(3) 12_547 . . 12_547 ?
C23 C30 C31 C20 121(5) 12_547 . . 12_547 ?
N3 C30 C31 C20 -21.7(18) . . . 12_547 ?
C19 C30 C31 C20 -20.8(8) 12_547 . . 12_547 ?
C22 C30 C31 C20 117(3) 12_547 . . 12_547 ?
C21 C30 C31 C20 80(3) 12_547 . . 12_547 ?
N2 C30 C31 C27 7.0(17) 12_547 . . . ?
C23 C30 C31 C27 143(3) 12_547 . . . ?
N3 C30 C31 C27 0.0 . . . . ?
C19 C30 C31 C27 1.0(16) 12_547 . . . ?
C22 C30 C31 C27 139.0(19) 12_547 . . . ?
C20 C30 C31 C27 21.7(18) 12_547 . . . ?
C21 C30 C31 C27 102(2) 12_547 . . . ?
N2 C30 C31 C22 -132(2) 12_547 . . 12_547 ?
C23 C30 C31 C22 3.6(14) 12_547 . . 12_547 ?
N3 C30 C31 C22 -139.0(19) . . . 12_547 ?
C19 C30 C31 C22 -138(3) 12_547 . . 12_547 ?
C20 C30 C31 C22 -117(3) 12_547 . . 12_547 ?
C21 C30 C31 C22 -37.0(13) 12_547 . . 12_547 ?
N2 C30 C31 C19 6(3) 12_547 . . 12_547 ?
C23 C30 C31 C19 142(5) 12_547 . . 12_547 ?
N3 C30 C31 C19 -1.0(16) . . . 12_547 ?
C22 C30 C31 C19 138(3) 12_547 . . 12_547 ?
C20 C30 C31 C19 20.8(8) 12_547 . . 12_547 ?
C21 C30 C31 C19 101(3) 12_547 . . 12_547 ?
N2 C30 C31 C24' -127(3) 12_547 . . 12_547 ?
C23 C30 C31 C24' 9(4) 12_547 . . 12_547 ?
N3 C30 C31 C24' -134(3) . . . 12_547 ?
C19 C30 C31 C24' -133(3) 12_547 . . 12_547 ?
C22 C30 C31 C24' 5(3) 12_547 . . 12_547 ?
C20 C30 C31 C24' -112(3) 12_547 . . 12_547 ?
C21 C30 C31 C24' -32(3) 12_547 . . 12_547 ?
C20 C27 C31 C21 69(3) 12_547 . . 12_547 ?
C28 C27 C31 C21 112.3(13) . . . 12_547 ?
C26 C27 C31 C21 -73.6(14) . . . 12_547 ?
C26' C27 C31 C21 -73.1(16) . . . 12_547 ?
C19 C27 C31 C21 111(2) 12_547 . . 12_547 ?
C28 C27 C31 C20 44(3) . . . 12_547 ?
C26 C27 C31 C20 -142(3) . . . 12_547 ?
C26' C27 C31 C20 -142(3) . . . 12_547 ?
C21 C27 C31 C20 -69(3) 12_547 . . 12_547 ?
C19 C27 C31 C20 42.9(15) 12_547 . . 12_547 ?
C20 C27 C31 C30 -44(3) 12_547 . . . ?
C28 C27 C31 C30 0.0 . . . . ?
C26 C27 C31 C30 174.2(8) . . . . ?
C26' C27 C31 C30 174.6(13) . . . . ?
C21 C27 C31 C30 -112.3(13) 12_547 . . . ?
C19 C27 C31 C30 -0.8(13) 12_547 . . . ?
C20 C27 C31 C22 41(2) 12_547 . . 12_547 ?
C28 C27 C31 C22 84.3(15) . . . 12_547 ?
C26 C27 C31 C22 -101.5(17) . . . 12_547 ?
C26' C27 C31 C22 -101.1(19) . . . 12_547 ?
C21 C27 C31 C22 -28.0(17) 12_547 . . 12_547 ?
C19 C27 C31 C22 83.5(15) 12_547 . . 12_547 ?
C20 C27 C31 C19 -42.9(15) 12_547 . . 12_547 ?
C28 C27 C31 C19 0.8(13) . . . 12_547 ?
C26 C27 C31 C19 175.0(16) . . . 12_547 ?
C26' C27 C31 C19 175.4(19) . . . 12_547 ?
C21 C27 C31 C19 -111(2) 12_547 . . 12_547 ?
C20 C27 C31 C24' 117(3) 12_547 . . 12_547 ?
C28 C27 C31 C24' 160.2(9) . . . 12_547 ?
C26 C27 C31 C24' -25.7(11) . . . 12_547 ?
C26' C27 C31 C24' -25.2(15) . . . 12_547 ?
C21 C27 C31 C24' 47.9(12) 12_547 . . 12_547 ?
C19 C27 C31 C24' 159.4(17) 12_547 . . 12_547 ?
O2 C13 O1 Co1 3.9(8) . . . . ?
C1 C13 O1 Co1 -175.9(3) . . . . ?
O1 Co1 O1 C13 147(20) 13_656 . . . ?
O3 Co1 O1 C13 -126.3(4) 17 . . . ?
O3 Co1 O1 C13 53.7(4) 8_645 . . . ?
O4 Co1 O1 C13 -37.3(4) 12_546 . . . ?
O4 Co1 O1 C13 142.7(4) 6_665 . . . ?
O1 C13 O2 Co2 15.2(10) . . . . ?
C1 C13 O2 Co2 -165.0(5) . . . . ?
O6 Co2 O2 C13 -92.1(6) 8_645 . . . ?
O7' Co2 O2 C13 165(2) . . . . ?
O7 Co2 O2 C13 172.2(8) . . . . ?
N2 Co2 O2 C13 137.5(11) . . . . ?
N3 Co2 O2 C13 -66(25) 11_667 . . . ?
O4 Co2 O2 C13 8.9(6) 12_546 . . . ?
O5 Co2 O2 C13 69.6(6) 12_546 . . . ?
C14 Co2 O2 C13 39.5(7) 12_546 . . . ?
O6 C15 O3 Co1 -6.0(10) . . . 6_664 ?
C10 C15 O3 Co1 176.0(4) . . . 6_664 ?
O5 C14 O4 Co1 -111.1(5) . . . 8_644 ?
C3 C14 O4 Co1 74.0(6) . . . 8_644 ?
Co2 C14 O4 Co1 -118.4(4) 11_666 . . 8_644 ?
O5 C14 O4 Co2 7.3(5) . . . 11_666 ?
C3 C14 O4 Co2 -167.6(4) . . . 11_666 ?
O4 C14 O5 Co2 -7.3(5) . . . 11_666 ?
C3 C14 O5 Co2 167.7(4) . . . 11_666 ?
O3 C15 O6 Co2 14.5(9) . . . 6_664 ?
C10 C15 O6 Co2 -167.5(4) . . . 6_664 ?
C2S N1S C3S O1S -172(4) . . . . ?
C1S N1S C3S O1S -25(7) . . . . ?
C2S' N1S' C3S' O1S' 73(7) . . . . ?
C1S' N1S' C3S' O1S' -150(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_z_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1033200'
_audit_update_record             
;
2014-11-08 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H7 Cu O6'
_chemical_formula_weight         346.75

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'
Cu Cu 0.3201 1.2651 '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           Trigonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   30.0000(16)
_cell_length_b                   30.0000(16)
_cell_length_c                   16.0000(2)
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90.000(3)
_cell_angle_gamma                120.000(3)
_cell_volume                     12470.8(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       hexagon
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3132
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            35046
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4862
_reflns_number_gt                4201
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0983P)²+0.1573P] 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         4862
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Cu1 Cu 0.176280(13) 0.382123(14) -0.15274(2) 0.03352(17) Uani 1 1 d . . .
O1 O 0.13525(9) 0.35140(9) -0.04660(13) 0.0460(6) Uani 1 1 d . . .
O2 O 0.11687(10) 0.26917(9) -0.07311(14) 0.0502(6) Uani 1 1 d . . .
O3 O -0.01437(16) 0.12479(12) 0.1081(3) 0.1123(16) Uani 1 1 d . . .
O4 O -0.06291(9) 0.14250(9) 0.19375(15) 0.0492(6) Uani 1 1 d . . .
O5 O -0.01844(10) 0.42690(9) 0.44459(15) 0.0536(6) Uani 1 1 d . . .
O6 O 0.06314(9) 0.49094(9) 0.42013(15) 0.0490(6) Uani 1 1 d . . .
C1 C 0.11403(12) 0.30333(13) -0.02915(18) 0.0392(7) Uani 1 1 d . . .
C2 C 0.08126(12) 0.28508(12) 0.05094(19) 0.0396(7) Uani 1 1 d . . .
C3 C 0.04917(13) 0.23173(13) 0.0650(2) 0.0418(7) Uani 1 1 d . . .
H3A H 0.0508 0.2082 0.0292 0.050 Uiso 1 1 calc R . .
C4 C 0.01468(13) 0.21402(12) 0.1331(2) 0.0418(7) Uani 1 1 d . . .
C5 C 0.01394(13) 0.25043(12) 0.19028(19) 0.0418(7) Uani 1 1 d . . .
H5A H -0.0084 0.2387 0.2357 0.050 Uiso 1 1 calc R . .
C6 C 0.04658(12) 0.30372(12) 0.17857(19) 0.0408(7) Uani 1 1 d . . .
C7 C 0.08034(12) 0.32075(12) 0.10853(19) 0.0401(7) Uani 1 1 d . . .
H7A H 0.1022 0.3558 0.1003 0.048 Uiso 1 1 calc R . .
C8 C -0.02364(15) 0.15629(14) 0.1462(3) 0.0553(9) Uani 1 1 d . . .
C9 C 0.04289(13) 0.34088(13) 0.2384(2) 0.0441(8) Uani 1 1 d . . .
C10 C -0.00553(14) 0.32831(14) 0.2724(2) 0.0545(9) Uani 1 1 d . . .
H10A H -0.0345 0.2973 0.2581 0.065 Uiso 1 1 calc R . .
C11 C -0.01049(15) 0.36252(14) 0.3283(2) 0.0569(10) Uani 1 1 d . . .
H11A H -0.0427 0.3538 0.3496 0.068 Uiso 1 1 calc R . .
C12 C 0.03264(13) 0.40913(13) 0.35149(19) 0.0426(7) Uani 1 1 d . . .
C13 C 0.08080(15) 0.42217(14) 0.3171(2) 0.0561(10) Uani 1 1 d . . .
H13A H 0.1096 0.4533 0.3315 0.067 Uiso 1 1 calc R . .
C14 C 0.08599(14) 0.38831(15) 0.2607(2) 0.0563(10) Uani 1 1 d . . .
H14A H 0.1181 0.3976 0.2384 0.068 Uiso 1 1 calc R . .
C15 C 0.02546(14) 0.44531(13) 0.41021(19) 0.0424(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 2.005(2) 6_454 ?
Cu1 O6 2.004(2) 15 ?
Cu1 O2 2.017(2) 16_554 ?
Cu1 O1 2.028(2) . ?
Cu1 O4 2.199(2) 8_554 ?
Cu1 Cu1 2.7226(7) 16_554 ?
O1 C1 1.282(4) . ?
O2 C1 1.280(4) . ?
O2 Cu1 2.017(2) 16_554 ?
O3 C8 1.267(5) . ?
O4 C8 1.284(4) . ?
O4 Cu1 2.199(2) 6_455 ?
O5 C15 1.271(4) . ?
O5 Cu1 2.005(2) 8 ?
O6 C15 1.277(4) . ?
O6 Cu1 2.004(2) 14_455 ?
C1 C2 1.540(4) . ?
C2 C7 1.423(4) . ?
C2 C3 1.414(5) . ?
C3 C4 1.410(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.434(4) . ?
C4 C8 1.541(5) . ?
C5 C6 1.409(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.423(4) . ?
C6 C9 1.515(4) . ?
C7 H7A 0.9300 . ?
C9 C10 1.414(5) . ?
C9 C14 1.408(5) . ?
C10 C11 1.425(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.399(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.406(5) . ?
C12 C15 1.530(4) . ?
C13 C14 1.425(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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 Cu1 O6 166.84(10) 6_454 15 ?
O5 Cu1 O2 87.78(11) 6_454 16_554 ?
O6 Cu1 O2 90.63(10) 15 16_554 ?
O5 Cu1 O1 91.69(10) 6_454 . ?
O6 Cu1 O1 86.98(10) 15 . ?
O2 Cu1 O1 167.26(9) 16_554 . ?
O5 Cu1 O4 99.78(9) 6_454 8_554 ?
O6 Cu1 O4 93.36(9) 15 8_554 ?
O2 Cu1 O4 93.52(9) 16_554 8_554 ?
O1 Cu1 O4 99.11(9) . 8_554 ?
O5 Cu1 Cu1 77.45(7) 6_454 16_554 ?
O6 Cu1 Cu1 89.38(7) 15 16_554 ?
O2 Cu1 Cu1 83.53(7) 16_554 16_554 ?
O1 Cu1 Cu1 83.93(7) . 16_554 ?
O4 Cu1 Cu1 176.00(7) 8_554 16_554 ?
C1 O1 Cu1 122.71(19) . . ?
C1 O2 Cu1 123.8(2) . 16_554 ?
C8 O4 Cu1 129.5(2) . 6_455 ?
C15 O5 Cu1 130.8(2) . 8 ?
C15 O6 Cu1 116.4(2) . 14_455 ?
O2 C1 O1 125.9(3) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 C2 116.8(3) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 119.2(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 C8 121.6(3) . . ?
C5 C4 C8 118.8(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C9 119.1(3) . . ?
C7 C6 C9 122.3(3) . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
O3 C8 O4 123.6(4) . . ?
O3 C8 C4 117.0(3) . . ?
O4 C8 C4 119.4(3) . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C6 119.3(3) . . ?
C14 C9 C6 122.4(3) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 C15 118.9(3) . . ?
C13 C12 C15 122.2(3) . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
O6 C15 O5 125.6(3) . . ?
O6 C15 C12 118.3(3) . . ?
O5 C15 C12 116.1(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
O5 Cu1 O1 C1 74.1(3) 6_454 . . . ?
O6 Cu1 O1 C1 -92.8(3) 15 . . . ?
O2 Cu1 O1 C1 -13.3(6) 16_554 . . . ?
O4 Cu1 O1 C1 174.3(2) 8_554 . . . ?
Cu1 Cu1 O1 C1 -3.1(2) 16_554 . . . ?
Cu1 O2 C1 O1 0.9(5) 16_554 . . . ?
Cu1 O2 C1 C2 179.4(2) 16_554 . . . ?
Cu1 O1 C1 O2 2.3(5) . . . . ?
Cu1 O1 C1 C2 -176.23(19) . . . . ?
O2 C1 C2 C7 173.0(3) . . . . ?
O1 C1 C2 C7 -8.4(5) . . . . ?
O2 C1 C2 C3 -10.7(4) . . . . ?
O1 C1 C2 C3 167.9(3) . . . . ?
C7 C2 C3 C4 3.2(5) . . . . ?
C1 C2 C3 C4 -173.2(3) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C2 C3 C4 C8 175.3(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C8 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C6 C9 177.4(3) . . . . ?
C3 C2 C7 C6 -2.0(5) . . . . ?
C1 C2 C7 C6 174.3(3) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C9 C6 C7 C2 -176.9(3) . . . . ?
Cu1 O4 C8 O3 -117.2(4) 6_455 . . . ?
Cu1 O4 C8 C4 62.2(5) 6_455 . . . ?
C3 C4 C8 O3 18.1(6) . . . . ?
C5 C4 C8 O3 -163.8(4) . . . . ?
C3 C4 C8 O4 -161.4(3) . . . . ?
C5 C4 C8 O4 16.8(5) . . . . ?
C5 C6 C9 C10 -34.2(5) . . . . ?
C7 C6 C9 C10 143.0(3) . . . . ?
C5 C6 C9 C14 147.0(4) . . . . ?
C7 C6 C9 C14 -35.9(5) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
C6 C9 C10 C11 -179.5(4) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C10 C11 C12 C15 178.7(3) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C15 C12 C13 C14 -178.1(3) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C10 C9 C14 C13 1.0(6) . . . . ?
C6 C9 C14 C13 179.9(4) . . . . ?
Cu1 O6 C15 O5 -6.7(4) 14_455 . . . ?
Cu1 O6 C15 C12 172.6(2) 14_455 . . . ?
Cu1 O5 C15 O6 7.5(5) 8 . . . ?
Cu1 O5 C15 C12 -171.8(2) 8 . . . ?
C11 C12 C15 O6 -168.8(3) . . . . ?
C13 C12 C15 O6 8.4(5) . . . . ?
C11 C12 C15 O5 10.6(5) . . . . ?
C13 C12 C15 O5 -172.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.066
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 -0.013 -0.003 7603 1756 ' '
_platon_squeeze_details          ?
