# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Cu-dbda
_database_code_depnum_ccdc_archive 'CCDC 1472314'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C184.68 H54 Cu18 N18 O108, C9 O2.88, 6.12(O)'
_chemical_formula_sum            'C193.68 H54 Cu18 N18O117'
_chemical_formula_weight         5648.54
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-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+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-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+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.2623(6)
_cell_length_b                   18.2623(6)
_cell_length_c                   39.6543(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11453.3(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.766
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
? was used for absorption correction.
R(int) was 0.0624 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.9133.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2799
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       -23
_diffrn_reflns_limit_h_min       23
_diffrn_reflns_limit_k_max       -22
_diffrn_reflns_limit_k_min       20
_diffrn_reflns_limit_l_max       -50
_diffrn_reflns_limit_l_min       50
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.776
_diffrn_reflns_theta_min         1.386
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2365
_reflns_number_total             2985
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1649P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2267
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47491(2) 0.52509(2) 0.52642(2) 0.0270(3) Uani 1 2 d S T P . .
O2 O 0.37097(16) 0.47962(17) 0.50031(6) 0.0426(6) Uani 1 1 d . . . . .
O3 O 0.43776(18) 0.41319(16) 0.54510(6) 0.0418(6) Uani 1 1 d . . . . .
O4 O 0.42819(12) 0.57181(12) 0.56666(10) 0.0614(11) Uani 1 2 d S T P . .
C5 C 0.3609(2) 0.4498(2) 0.47115(8) 0.0358(7) Uani 1 1 d . . . . .
C7 C 0.22153(16) 0.4431(3) 0.47041(12) 0.0363(10) Uani 1 2 d S T P . .
H7 H 0.2310 0.4621 0.4926 0.044 Uiso 1 2 calc R U P . .
C11 C 0.2801(2) 0.4289(2) 0.45386(9) 0.0418(9) Uani 1 1 d D . . . .
O13 O 0.3333 0.6667 0.5084(4) 0.074(5) Uiso 0.5 6 d S . P . .
C1 C 0.2997(4) 0.7003(4) 0.5371(3) 0.061(3) Uiso 0.5 2 d S . P . .
N2 N 0.1892(5) 0.3785(10) 0.3668(4) 0.069(5) Uani 0.5 2 d DS TU P A 2
N1 N 0.1684(5) 0.3368(10) 0.3743(4) 0.058(4) Uani 0.5 2 d DS TU P B 1
C8 C 0.2593(11) 0.3850(10) 0.4232(4) 0.045(4) Uani 0.5 1 d D U P B 1
H8 H 0.2950 0.3685 0.4134 0.054 Uiso 0.5 1 calc R U P B 1
C12 C 0.1835(6) 0.3669(12) 0.4080(4) 0.055(5) Uani 0.5 2 d DS TU P B 1
C2 C 0.1985(5) 0.3970(11) 0.4019(4) 0.045(4) Uani 0.5 2 d DS TU P A 2
C16 C 0.2706(11) 0.4115(10) 0.4194(4) 0.041(4) Uani 0.5 1 d D U P A 2
H16 H 0.3137 0.4096 0.4077 0.049 Uiso 0.5 1 calc R U P A 2
C3 C 0.1374(11) 0.3861(12) 0.3454(5) 0.069(4) Uiso 0.25 1 d D U P B 1
C4 C 0.0987(10) 0.3093(12) 0.3570(5) 0.076(5) Uiso 0.25 1 d D U P B 1
C6 C 0.0077(10) 0.2818(13) 0.3586(6) 0.095(6) Uiso 0.25 1 d D U P B 1
O5 O 0.0902(15) 0.4933(14) 0.3567(7) 0.183(10) Uiso 0.25 1 d D U P B 1
C9 C 0.0906(14) 0.4326(14) 0.3395(6) 0.099(6) Uiso 0.25 1 d D U P B 1
O7 O -0.0390(10) 0.2673(11) 0.3834(5) 0.117(6) Uiso 0.25 1 d D U P B 1
C10 C 0.4376(12) 0.5624(12) 0.5991(10) 0.104(11) Uiso 0.25 2 d S . P . .
O1 O 0.0315(11) 0.3333 0.3333 0.113(6) Uiso 0.3333 2 d S . P C 3


_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 Cu1 2.6285(9) 19_666 ?
Cu1 O2 1.946(2) 24_665 ?
Cu1 O2 1.946(2) . ?
Cu1 O3 1.949(2) 24_665 ?
Cu1 O3 1.949(2) . ?
Cu1 O4 2.175(4) . ?
O2 C5 1.252(4) . ?
O3 C5 1.259(4) 6_556 ?
O4 C10 1.32(4) . ?
C5 O3 1.259(4) 6_556 ?
C5 C11 1.494(5) . ?
C7 H7 0.9300 . ?
C7 C11 1.385(4) . ?
C7 C11 1.385(4) 22 ?
C11 C8 1.399(14) . ?
C11 C16 1.395(14) . ?
O13 C1 1.556(16) . ?
O13 C1 1.556(16) 3_565 ?
O13 C1 1.556(16) 2_665 ?
C1 C1 1.84(2) 3_565 ?
C1 C1 1.84(2) 2_665 ?
N2 C2 1.422(15) . ?
N1 C12 1.420(15) . ?
N1 C3 1.72(2) . ?
N1 C3 1.72(2) 22 ?
N1 C4 1.306(15) . ?
N1 C4 1.306(15) 22 ?
C8 H8 0.9300 . ?
C8 C12 1.391(14) . ?
C12 C8 1.391(14) 22 ?
C2 C16 1.391(13) . ?
C2 C16 1.391(13) 22 ?
C16 H16 0.9300 . ?
C3 C3 1.93(4) 16 ?
C3 C3 2.03(3) 22 ?
C3 C4 1.49(3) 16 ?
C3 C4 1.30(3) . ?
C3 C9 1.493(15) . ?
C4 C3 1.49(3) 16 ?
C4 C4 2.03(4) 16 ?
C4 C6 1.476(16) . ?
C6 C9 1.47(3) 16 ?
C6 O7 1.241(17) . ?
O5 C9 1.304(17) . ?
C9 C6 1.47(3) 16 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 Cu1 82.12(7) 24_665 19_666 ?
O2 Cu1 Cu1 82.12(7) . 19_666 ?
O2 Cu1 O2 89.01(16) 24_665 . ?
O2 Cu1 O3 168.47(9) . 24_665 ?
O2 Cu1 O3 168.47(9) 24_665 . ?
O2 Cu1 O3 90.05(12) 24_665 24_665 ?
O2 Cu1 O3 90.05(12) . . ?
O2 Cu1 O4 93.86(10) 24_665 . ?
O2 Cu1 O4 93.87(10) . . ?
O3 Cu1 Cu1 86.37(7) . 19_666 ?
O3 Cu1 Cu1 86.37(7) 24_665 19_666 ?
O3 Cu1 O3 88.59(17) 24_665 . ?
O3 Cu1 O4 97.66(11) . . ?
O3 Cu1 O4 97.66(11) 24_665 . ?
O4 Cu1 Cu1 174.34(12) . 19_666 ?
C5 O2 Cu1 125.2(2) . . ?
C5 O3 Cu1 120.0(2) 6_556 . ?
C10 O4 Cu1 124.1(18) . . ?
O2 C5 O3 126.1(3) . 6_556 ?
O2 C5 C11 116.6(3) . . ?
O3 C5 C11 117.4(3) 6_556 . ?
C11 C7 H7 120.1 . . ?
C11 C7 H7 120.1 22 . ?
C11 C7 C11 119.9(4) . 22 ?
C7 C11 C5 119.4(3) . . ?
C7 C11 C8 120.4(8) . . ?
C7 C11 C16 119.2(7) . . ?
C8 C11 C5 119.6(8) . . ?
C16 C11 C5 120.2(7) . . ?
C1 O13 C1 72.7(10) . 3_565 ?
C1 O13 C1 72.7(10) . 2_665 ?
C1 O13 C1 72.7(10) 3_565 2_665 ?
O13 C1 C1 53.7(5) . 3_565 ?
O13 C1 C1 53.7(5) . 2_665 ?
C1 C1 C1 60.003(7) 3_565 2_665 ?
C12 N1 C3 118.4(12) . 22 ?
C12 N1 C3 118.4(12) . . ?
C3 N1 C3 72.6(14) 22 . ?
C4 N1 C12 127.3(11) 22 . ?
C4 N1 C12 127.3(11) . . ?
C4 N1 C3 105.3(14) 22 . ?
C4 N1 C3 105.3(14) . 22 ?
C4 N1 C3 48.5(11) 22 22 ?
C4 N1 C3 48.5(11) . . ?
C4 N1 C4 103(2) 22 . ?
C11 C8 H8 121.2 . . ?
C12 C8 C11 117.6(16) . . ?
C12 C8 H8 121.2 . . ?
C8 C12 N1 118.5(10) . . ?
C8 C12 N1 118.5(10) 22 . ?
C8 C12 C8 122.7(19) 22 . ?
C16 C2 N2 121.5(9) 22 . ?
C16 C2 N2 121.5(9) . . ?
C16 C2 C16 116.6(19) 22 . ?
C11 C16 H16 119.0 . . ?
C2 C16 C11 122.0(15) . . ?
C2 C16 H16 119.0 . . ?
N1 C3 C3 86.5(12) . 16 ?
N1 C3 C3 53.7(7) . 22 ?
C3 C3 C3 89.998(2) 16 22 ?
C4 C3 N1 48.9(9) . . ?
C4 C3 N1 119.9(14) 16 . ?
C4 C3 C3 42.3(11) 16 16 ?
C4 C3 C3 50.6(13) . 16 ?
C4 C3 C3 90.2(9) 16 22 ?
C4 C3 C3 90.2(10) . 22 ?
C4 C3 C4 92.9(18) . 16 ?
C4 C3 C9 120.8(15) . . ?
C4 C3 C9 89.9(15) 16 . ?
C9 C3 N1 146.5(16) . . ?
C9 C3 C3 110.4(13) . 16 ?
C9 C3 C3 148.9(9) . 22 ?
N1 C4 C3 126.8(17) . 16 ?
N1 C4 C4 111.2(13) . 16 ?
N1 C4 C6 145(2) . . ?
C3 C4 N1 82.6(13) . . ?
C3 C4 C3 87.1(18) . 16 ?
C3 C4 C4 47.3(12) . 16 ?
C3 C4 C4 39.8(10) 16 16 ?
C3 C4 C6 107.1(15) . . ?
C6 C4 C3 87.4(14) . 16 ?
C6 C4 C4 98.7(12) . 16 ?
C9 C6 C4 91.5(15) 16 . ?
O7 C6 C4 130.1(19) . . ?
O7 C6 C9 129.4(18) . 16 ?
C6 C9 C3 87.7(15) 16 . ?
O5 C9 C3 131(2) . . ?
O5 C9 C6 141.6(17) . 16 ?

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
Cu1 O2 C5 O3 6.3(5) . . . 6_556 ?
Cu1 O2 C5 C11 -172.1(2) . . . . ?
O2 C5 C11 C7 0.1(6) . . . . ?
O2 C5 C11 C8 -171.4(8) . . . . ?
O2 C5 C11 C16 167.3(8) . . . . ?
O3 C5 C11 C7 -178.4(4) 6_556 . . . ?
O3 C5 C11 C8 10.1(10) 6_556 . . . ?
O3 C5 C11 C16 -11.2(9) 6_556 . . . ?
C5 C11 C8 C12 -180.0(11) . . . . ?
C5 C11 C16 C2 -175.8(11) . . . . ?
C7 C11 C8 C12 8.7(18) . . . . ?
C7 C11 C16 C2 -8.6(17) . . . . ?
C11 C7 C11 C5 175.9(3) 22 . . . ?
C11 C7 C11 C8 -12.7(11) 22 . . . ?
C11 C7 C11 C16 8.6(11) 22 . . . ?
C11 C8 C12 N1 168.5(14) . . . . ?
C11 C8 C12 C8 -5(3) . . . 22 ?
C1 O13 C1 C1 -76.7(6) 3_565 . . 2_665 ?
C1 O13 C1 C1 76.7(6) 2_665 . . 3_565 ?
N2 C2 C16 C11 -179.3(14) . . . . ?
N1 C3 C4 C3 -127.7(15) . . . 16 ?
N1 C3 C4 C4 -128.1(10) . . . 16 ?
N1 C3 C4 C6 146(2) . . . . ?
N1 C3 C9 C6 -140(3) . . . 16 ?
N1 C3 C9 O5 44(4) . . . . ?
N1 C4 C6 C9 -158(3) . . . 16 ?
N1 C4 C6 O7 -9(4) . . . . ?
C8 C11 C16 C2 90(4) . . . . ?
C12 N1 C3 C3 -154.0(11) . . . 16 ?
C12 N1 C3 C3 113.4(14) . . . 22 ?
C12 N1 C3 C4 178.8(15) . . . 16 ?
C12 N1 C3 C4 -116.3(17) . . . . ?
C12 N1 C3 C9 -31(3) . . . . ?
C12 N1 C4 C3 177.8(19) . . . 16 ?
C12 N1 C4 C3 97(2) . . . . ?
C12 N1 C4 C4 135.4(18) . . . 16 ?
C12 N1 C4 C6 -12(4) . . . . ?
C16 C11 C8 C12 -83(4) . . . . ?
C16 C2 C16 C11 8(3) 22 . . . ?
C3 N1 C12 C8 -129.1(14) . . . . ?
C3 N1 C12 C8 -45(2) 22 . . . ?
C3 N1 C12 C8 129.1(14) 22 . . 22 ?
C3 N1 C12 C8 45(2) . . . 22 ?
C3 N1 C3 C3 92.6(8) 22 . . 16 ?
C3 N1 C3 C4 65.4(19) 22 . . 16 ?
C3 N1 C3 C4 130.4(14) 22 . . . ?
C3 N1 C3 C9 -145(2) 22 . . . ?
C3 N1 C4 C3 32(3) 22 . . 16 ?
C3 N1 C4 C3 81(2) . . . 16 ?
C3 N1 C4 C3 -48.9(16) 22 . . . ?
C3 N1 C4 C4 -10.6(18) 22 . . 16 ?
C3 N1 C4 C4 38.3(13) . . . 16 ?
C3 N1 C4 C6 -158(2) 22 . . . ?
C3 N1 C4 C6 -110(3) . . . . ?
C3 C3 C4 N1 37.9(9) 22 . . . ?
C3 C3 C4 N1 127.7(15) 16 . . . ?
C3 C3 C4 C3 -89.8(9) 22 . . 16 ?
C3 C3 C4 C4 -90.2(10) 22 . . 16 ?
C3 C3 C4 C4 -0.4(18) 16 . . 16 ?
C3 C3 C4 C6 -176.2(15) 22 . . . ?
C3 C3 C4 C6 -86.4(16) 16 . . . ?
C3 C3 C9 C6 -23.8(17) 16 . . 16 ?
C3 C3 C9 C6 104(2) 22 . . 16 ?
C3 C3 C9 O5 -71(3) 22 . . . ?
C3 C3 C9 O5 161(3) 16 . . . ?
C3 C4 C6 C9 100.4(19) . . . 16 ?
C3 C4 C6 C9 14.3(14) 16 . . 16 ?
C3 C4 C6 O7 -111(3) . . . . ?
C3 C4 C6 O7 163(3) 16 . . . ?
C4 N1 C12 C8 -13(3) . . . 22 ?
C4 N1 C12 C8 13(3) 22 . . . ?
C4 N1 C12 C8 173.2(17) . . . . ?
C4 N1 C12 C8 -173.2(17) 22 . . 22 ?
C4 N1 C3 C3 56.3(14) 22 . . 16 ?
C4 N1 C3 C3 -130.4(14) . . . 22 ?
C4 N1 C3 C3 -36.3(10) 22 . . 22 ?
C4 N1 C3 C3 -37.8(14) . . . 16 ?
C4 N1 C3 C4 94(2) 22 . . . ?
C4 N1 C3 C4 29(3) 22 . . 16 ?
C4 N1 C3 C4 -65.0(17) . . . 16 ?
C4 N1 C3 C9 85(3) . . . . ?
C4 N1 C3 C9 179(2) 22 . . . ?
C4 N1 C4 C3 -99.0(17) 22 . . . ?
C4 N1 C4 C3 -18(3) 22 . . 16 ?
C4 N1 C4 C4 -61(2) 22 . . 16 ?
C4 N1 C4 C6 151(2) 22 . . . ?
C4 C3 C4 N1 128.1(10) 16 . . . ?
C4 C3 C4 C3 0.4(18) 16 . . 16 ?
C4 C3 C4 C6 -86.0(19) 16 . . . ?
C4 C3 C9 C6 -79(2) . . . 16 ?
C4 C3 C9 C6 14.1(14) 16 . . 16 ?
C4 C3 C9 O5 105(3) . . . . ?
C4 C3 C9 O5 -162(3) 16 . . . ?
C4 C4 C6 C9 52.6(16) 16 . . 16 ?
C4 C4 C6 O7 -159(2) 16 . . . ?
C9 C3 C4 N1 -140(2) . . . . ?
C9 C3 C4 C3 92(2) . . . 16 ?
C9 C3 C4 C4 92(2) . . . 16 ?
C9 C3 C4 C6 6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.845
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
# 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 -0.101 -0.075 0.001 5266 1313 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Zn-dbda
_database_code_depnum_ccdc_archive 'CCDC 1472315'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C180 H54 N18 O108 Zn18'
_chemical_formula_sum            'C180 H54 N18 O108 Zn18'
_chemical_formula_weight         5373.77
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-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+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-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+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.816(2)
_cell_length_b                   18.816(2)
_cell_length_c                   38.416(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11778(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2915
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            14002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         1.357
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1916
_reflns_number_total             2950
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C13
 1.46 with sigma of 0.02
 C12_$1-C11_$1 = C13_$1-C10
 1.47 with sigma of 0.02
 C13_$1-C12_$1 = C13-C12
 1.51 with sigma of 0.01
 C11_$1-C10
 1.42 with sigma of 0.01
 C12_$1-C10
 2.08 with sigma of 0.02
 O3-C13_$1 = O4_$1-C12_$1 = O3_$1-C13 = O4-C12
 1.22 with sigma of 0.02
 N2-C10
 1.32 with sigma of 0.01
 C13_$2-C11_$2
 2.06 with sigma of 0.01
3. Restrained planarity
 C11_$2, C10_$3, C13_$2, C12_$2
 with sigma of 0.02
 C11_$1, C12_$1, C13_$1, C10, O3, O4_$1, N1_$1, N2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C4 \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C4 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C11 \\sim C10: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O4 \\sim O3: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Fixed Sof: C2(0.5) C3(0.5) H3(0.5) C4(0.25) N2(0.25) C11(0.25) O3(0.25)
 N1(0.25) C9(0.25) C8(0.5) H8(0.5) C7(0.5) C6(0.25) H6(0.25) C5(0.25) H5(0.25)
 C10(0.25) C13(0.25) C12(0.25) O4(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61482(3) 0.80741(2) 0.30121(2) 0.0481(3) Uani 1 2 d S T P . .
O1 O 0.55448(19) 0.70325(19) 0.32945(8) 0.0787(9) Uani 1 1 d . . . . .
C1 C 0.5718(2) 0.6935(3) 0.35993(12) 0.0659(12) Uani 1 1 d . . . . .
O2 O 0.6331(2) 0.7419(2) 0.37685(9) 0.0911(11) Uani 1 1 d . . . . .
O5 O 0.5580(4) 0.77901(19) 0.25573(14) 0.1162(19) Uani 1 2 d S T P . .
C2 C 0.5091(7) 0.6224(7) 0.3776(3) 0.059(3) Uiso 0.5 1 d . . . A 1
C3 C 0.5262(7) 0.6085(7) 0.4116(3) 0.069(3) Uiso 0.5 1 d . . . A 1
H3 H 0.5757 0.6442 0.4224 0.083 Uiso 0.5 1 calc R . . A 1
C4 C 0.4636(4) 0.5364(4) 0.4291(3) 0.062(3) Uiso 0.5 2 d S TU P A 1
N2 N 0.4775(3) 0.5225(3) 0.4642(3) 0.068(3) Uiso 0.5 2 d DS T P A 1
C11 C 0.4528(8) 0.4405(7) 0.4801(4) 0.064(4) Uiso 0.25 1 d D U . A 2
O3 O 0.2894(11) 0.3428(12) 0.4664(6) 0.167(8) Uiso 0.25 1 d D U . A .
N1 N 0.4982(3) 0.5018(3) 0.4592(2) 0.057(2) Uiso 0.5 2 d S T P A 2
C9 C 0.4820(4) 0.5180(4) 0.4251(3) 0.055(3) Uiso 0.5 2 d S TU P A 2
C8 C 0.5346(6) 0.5888(6) 0.4090(3) 0.056(3) Uiso 0.5 1 d . . . A 2
H8 H 0.5821 0.6261 0.4206 0.068 Uiso 0.5 1 calc R . . A 2
C7 C 0.5210(6) 0.6084(6) 0.3761(2) 0.050(3) Uiso 0.5 1 d . . . A 2
C6 C 0.4485(6) 0.5515(6) 0.3608(11) 0.044(4) Uani 0.5 2 d S TU P A 2
H6 H 0.4372 0.5628 0.3386 0.053 Uiso 0.5 2 calc RS T P A 2
C5 C 0.4353(7) 0.5647(7) 0.3587(11) 0.056(6) Uani 0.5 2 d S TU P A 1
H5 H 0.4257 0.5743 0.3359 0.067 Uiso 0.5 2 calc RS T P A 1
C10 C 0.4269(8) 0.4611(7) 0.4845(4) 0.078(5) Uiso 0.25 1 d D U . A 1
C13 C 0.3841(9) 0.3461(9) 0.5141(4) 0.110(8) Uiso 0.25 1 d D . . A .
C12 C 0.3749(8) 0.3605(10) 0.4767(4) 0.097(7) Uiso 0.25 1 d D . . . .
O4 O 0.3178(10) 0.3124(10) 0.4578(5) 0.133(6) Uiso 0.25 1 d D U . A .


_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 Zn1 2.9907(10) 31_665 ?
Zn1 O1 2.020(3) 23_565 ?
Zn1 O1 2.020(3) . ?
Zn1 O2 2.026(3) 17_655 ?
Zn1 O2 2.026(3) 31_665 ?
Zn1 O5 1.977(5) . ?
O1 C1 1.254(5) . ?
C1 O2 1.237(5) . ?
C1 C2 1.436(11) . ?
C1 C7 1.527(11) . ?
O2 Zn1 2.025(3) 31_665 ?
C2 C3 1.401(15) . ?
C2 C5 1.46(2) . ?
C3 C4 1.444(13) . ?
C4 C3 1.444(13) 24_665 ?
C4 N2 1.422(16) . ?
N2 C10 1.323(9) . ?
N2 C10 1.323(9) 24_665 ?
C11 C11 1.58(3) 6_556 ?
C11 C11 2.01(3) 24_665 ?
C11 N1 1.310(13) . ?
C11 C13 1.753(18) 6_556 ?
C11 C12 1.492(15) . ?
O3 C13 1.215(13) 6_556 ?
O3 C12 1.52(2) . ?
O3 O4 1.02(2) . ?
N1 C11 1.310(13) 24_665 ?
N1 C9 1.412(15) . ?
C9 C8 1.350(12) . ?
C9 C8 1.350(12) 24_665 ?
C8 C7 1.375(13) . ?
C7 C6 1.376(19) . ?
C6 C7 1.376(19) 24_665 ?
C5 C2 1.46(2) 24_665 ?
C10 C10 1.63(3) 6_556 ?
C10 C13 1.486(15) 6_556 ?
C10 C12 1.67(2) . ?
C13 C11 1.753(18) 6_556 ?
C13 O3 1.215(13) 6_556 ?
C13 C10 1.486(15) 6_556 ?
C13 C13 1.64(3) 6_556 ?
C13 C12 0.926(16) 6_556 ?
C13 C12 1.486(7) . ?
C13 O4 1.60(2) 6_556 ?
C12 C13 0.926(16) 6_556 ?
C12 C12 1.85(3) 6_556 ?
C12 O4 1.237(12) . ?
O4 C13 1.60(2) 6_556 ?

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 Zn1 Zn1 80.32(9) . 31_665 ?
O1 Zn1 Zn1 80.32(9) 23_565 31_665 ?
O1 Zn1 O1 87.12(19) 23_565 . ?
O1 Zn1 O2 88.43(15) . 17_655 ?
O1 Zn1 O2 88.44(15) 23_565 31_665 ?
O1 Zn1 O2 158.20(14) . 31_665 ?
O1 Zn1 O2 158.19(14) 23_565 17_655 ?
O2 Zn1 Zn1 77.89(10) 17_655 31_665 ?
O2 Zn1 Zn1 77.89(10) 31_665 31_665 ?
O2 Zn1 O2 87.8(2) 31_665 17_655 ?
O5 Zn1 Zn1 173.5(2) . 31_665 ?
O5 Zn1 O1 104.28(16) . . ?
O5 Zn1 O1 104.28(16) . 23_565 ?
O5 Zn1 O2 97.51(17) . 31_665 ?
O5 Zn1 O2 97.51(17) . 17_655 ?
C1 O1 Zn1 125.6(3) . . ?
O1 C1 C2 115.1(6) . . ?
O1 C1 C7 117.5(5) . . ?
O2 C1 O1 126.7(4) . . ?
O2 C1 C2 117.8(6) . . ?
O2 C1 C7 115.0(5) . . ?
C1 O2 Zn1 129.0(3) . 31_665 ?
C1 C2 C5 119.4(15) . . ?
C3 C2 C1 117.1(9) . . ?
C3 C2 C5 123.2(15) . . ?
C2 C3 C4 117.0(11) . . ?
C3 C4 C3 122.9(13) 24_665 . ?
N2 C4 C3 118.4(7) . . ?
N2 C4 C3 118.4(7) . 24_665 ?
C10 N2 C4 126.9(9) . . ?
C10 N2 C4 126.9(9) 24_665 . ?
C10 N2 C10 105.6(17) 24_665 . ?
C11 C11 C11 90.004(8) 6_556 24_665 ?
C11 C11 C13 76.0(6) 6_556 6_556 ?
N1 C11 C11 122.9(6) . 6_556 ?
N1 C11 C11 39.9(7) . 24_665 ?
N1 C11 C13 131.2(10) . 6_556 ?
N1 C11 C12 135.7(14) . . ?
C13 C11 C11 151.0(5) 6_556 24_665 ?
C12 C11 C11 95.1(7) . 6_556 ?
C12 C11 C11 174.9(7) . 24_665 ?
C12 C11 C13 31.9(5) . 6_556 ?
C13 O3 C12 37.4(8) 6_556 . ?
O4 O3 C13 91.1(15) . 6_556 ?
O4 O3 C12 53.9(11) . . ?
C11 N1 C11 100.1(15) 24_665 . ?
C11 N1 C9 129.8(7) 24_665 . ?
C11 N1 C9 129.8(7) . . ?
C8 C9 N1 120.6(6) . . ?
C8 C9 N1 120.6(6) 24_665 . ?
C8 C9 C8 118.7(12) . 24_665 ?
C9 C8 C7 123.0(10) . . ?
C8 C7 C1 123.5(8) . . ?
C8 C7 C6 115.4(15) . . ?
C6 C7 C1 119.9(13) . . ?
C7 C6 C7 124(3) 24_665 . ?
C2 C5 C2 116(3) . 24_665 ?
N2 C10 C10 121.3(7) . 6_556 ?
N2 C10 C13 144.3(15) . 6_556 ?
N2 C10 C12 130.0(11) . . ?
C10 C10 C12 78.8(7) 6_556 . ?
C13 C10 C10 90.1(8) 6_556 6_556 ?
C13 C10 C12 33.5(7) 6_556 . ?
O3 C13 C11 132.9(16) 6_556 6_556 ?
O3 C13 C10 138(2) 6_556 6_556 ?
O3 C13 C13 124.2(11) 6_556 6_556 ?
O3 C13 C12 132(2) 6_556 . ?
O3 C13 O4 39.4(8) 6_556 6_556 ?
C10 C13 C13 89.6(7) 6_556 6_556 ?
C10 C13 O4 123.0(13) 6_556 6_556 ?
C13 C13 C11 74.5(6) 6_556 6_556 ?
C12 C13 C11 88.6(11) . 6_556 ?
C12 C13 C11 58.3(13) 6_556 6_556 ?
C12 C13 O3 89.7(14) 6_556 6_556 ?
C12 C13 C10 89.6(7) . 6_556 ?
C12 C13 C10 84.0(16) 6_556 6_556 ?
C12 C13 C13 33.9(8) . 6_556 ?
C12 C13 C13 63.7(15) 6_556 6_556 ?
C12 C13 C12 97(2) 6_556 . ?
C12 C13 O4 123.9(13) . 6_556 ?
C12 C13 O4 50.4(10) 6_556 6_556 ?
O4 C13 C11 102.8(9) 6_556 6_556 ?
O4 C13 C13 96.4(9) 6_556 6_556 ?
C11 C12 O3 129.8(12) . . ?
C11 C12 C12 84.9(7) . 6_556 ?
O3 C12 C10 104.5(10) . . ?
O3 C12 C12 93.9(10) . 6_556 ?
C10 C12 C12 72.9(6) . 6_556 ?
C13 C12 C11 87.4(7) . . ?
C13 C12 C11 89.8(14) 6_556 . ?
C13 C12 O3 114.7(15) . . ?
C13 C12 O3 52.9(10) 6_556 . ?
C13 C12 C10 62.4(13) 6_556 . ?
C13 C12 C10 88.7(10) . . ?
C13 C12 C13 82(2) 6_556 . ?
C13 C12 C12 52.8(15) 6_556 6_556 ?
C13 C12 C12 29.8(6) . 6_556 ?
C13 C12 O4 94.3(12) 6_556 . ?
O4 C12 C11 147.6(19) . . ?
O4 C12 O3 41.6(9) . . ?
O4 C12 C10 137.6(14) . . ?
O4 C12 C13 125(2) . . ?
O4 C12 C12 122.6(10) . 6_556 ?
O3 O4 C13 49.4(11) . 6_556 ?
O3 O4 C12 84.5(14) . . ?
C12 O4 C13 35.3(6) . 6_556 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# 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 -0.133 -0.107 -0.001 6798 2236 ' '
_platon_squeeze_details          
;
;
