# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1533330'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Zn5 (H2 O) (C3 H7 N O)2 (C23 H9 O10)2], 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H48 N4 O25 Zn5'
_chemical_formula_weight         1527.85

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   29.018(3)
_cell_length_b                   15.7877(17)
_cell_length_c                   19.160(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.5170(10)
_cell_angle_gamma                90
_cell_volume                     8370.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             3096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32872
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9205
_reflns_number_gt                5667
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00086(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9205
_refine_ls_number_parameters     439
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2574
_refine_ls_wR_factor_gt          0.2316
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_restrained_S_all      1.467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 -0.01011(8) 0.70227(8) 0.2409(2) 0.0350(7) Uani 0.5 1 d . . P A -1
O1W O 0.0045(11) 0.8196(5) 0.2659(5) 0.058(4) Uani 0.5 1 d . . P A -1
H1W1 H -0.0051 0.8347 0.3012 0.087 Uiso 0.5 1 calc R U P A -1
H1W2 H -0.0075 0.8517 0.2300 0.087 Uiso 0.5 1 calc R U P A -1
Zn2 Zn 0.24011(2) 0.82951(4) 0.03549(3) 0.0239(2) Uani 1 1 d . . . . .
Zn3 Zn 0.08636(8) 0.81561(12) 0.29675(11) 0.0287(6) Uani 0.3268(19) 1 d . . P A
-1
Zn4 Zn 0.01254(7) 0.10603(11) -0.18161(11) 0.0360(4) Uani 0.5 1 d . . P B -2
Zn5 Zn -0.03013(19) -0.1006(3) 0.1456(3) 0.0312(13) Uani 0.1732(19) 1 d . . P C
-1
O1 O 0.03852(17) 0.6345(3) 0.2067(3) 0.0472(12) Uani 1 1 d . . . . .
O2 O 0.0761(3) 0.7523(4) 0.1950(4) 0.096(2) Uani 1 1 d . . . . .
O3 O 0.19009(17) 0.7502(3) 0.0508(3) 0.0512(13) Uani 1 1 d . . . . .
O4 O 0.20461(16) 0.6286(3) -0.0002(3) 0.0456(12) Uani 1 1 d . . . . .
O5 O 0.0713(6) 0.3058(8) -0.1375(9) 0.075(4) Uani 0.5 1 d D U P C -1
O6 O 0.0873(4) 0.1765(5) -0.0924(5) 0.0505(18) Uani 0.5 1 d D U P C -1
O7 O 0.0239(4) -0.0129(11) 0.1914(5) 0.059(4) Uani 0.5 1 d D U P C -1
O8 O 0.0634(4) -0.0315(6) 0.3080(5) 0.056(2) Uani 0.5 1 d D U P C -1
O5' O 0.0537(7) 0.2867(8) -0.1397(9) 0.075(4) Uani 0.5 1 d D . P B -2
O6' O 0.0375(4) 0.1672(5) -0.0914(5) 0.0505(18) Uani 0.5 1 d D . P B -2
O7' O 0.0393(4) -0.0277(10) 0.1737(5) 0.059(4) Uani 0.5 1 d D . P B -2
O8' O 0.0897(4) -0.0611(6) 0.2807(5) 0.056(2) Uani 0.5 1 d D . P B -2
O9 O 0.19590(17) 0.1503(3) 0.4336(2) 0.0450(12) Uani 1 1 d . . . . .
O10 O 0.21052(17) 0.2685(3) 0.3811(2) 0.0448(12) Uani 1 1 d . . . . .
O11 O 0.22902(17) 0.9303(3) 0.0893(3) 0.0511(13) Uani 1 1 d D . . . .
O12 O 0.3742(4) 0.9554(9) 0.1954(6) 0.196(5) Uani 1 1 d D U . . .
N2 N 0.4332(4) 0.9176(7) 0.1464(6) 0.136(4) Uani 1 1 d D U . . .
N1 N 0.2523(4) 1.0228(6) 0.1844(5) 0.164(5) Uani 1 1 d D U . . .
C1 C 0.0675(3) 0.6758(5) 0.1827(4) 0.0496(18) Uani 1 1 d . . . . .
C2 C 0.09267(15) 0.6277(2) 0.1373(2) 0.0401(16) Uani 1 1 d G . . . .
C3 C 0.12399(16) 0.67031(18) 0.1070(2) 0.0433(17) Uani 1 1 d G . . . .
H3 H 0.1295 0.7280 0.1155 0.052 Uiso 1 1 calc R U . . .
C4 C 0.14714(14) 0.6268(2) 0.0641(2) 0.0391(16) Uani 1 1 d G . . . .
C5 C 0.13896(15) 0.5406(2) 0.0514(2) 0.0383(15) Uani 1 1 d G . . . .
H5 H 0.1544 0.5114 0.0227 0.046 Uiso 1 1 calc R U . . .
C6 C 0.10764(16) 0.49793(18) 0.0817(2) 0.0377(15) Uani 1 1 d DG . . . .
C7 C 0.08450(15) 0.5415(2) 0.1246(2) 0.0374(15) Uani 1 1 d G . . . .
H7 H 0.0635 0.5130 0.1448 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1834(2) 0.6716(5) 0.0357(4) 0.0420(17) Uani 1 1 d . . . . .
C9 C 0.1032(9) 0.4036(6) 0.0744(9) 0.032(2) Uani 0.5 1 d DG U P C -1
C10 C 0.0951(5) 0.3727(8) 0.0038(7) 0.034(3) Uani 0.5 1 d G U P C -1
H10 H 0.0922 0.4101 -0.0348 0.041 Uiso 0.5 1 calc R U P C -1
C11 C 0.0912(4) 0.2860(9) -0.0092(5) 0.037(3) Uani 0.5 1 d DG U P C -1
C12 C 0.0954(4) 0.2301(5) 0.0484(8) 0.031(3) Uani 0.5 1 d G U P C -1
H12 H 0.0928 0.1721 0.0397 0.037 Uiso 0.5 1 calc R U P C -1
C13 C 0.1035(8) 0.2610(9) 0.1191(6) 0.034(3) Uani 0.5 1 d DG U P C -1
C14 C 0.1074(10) 0.3477(10) 0.1321(6) 0.035(2) Uani 0.5 1 d G U P C -1
H14 H 0.1128 0.3683 0.1793 0.042 Uiso 0.5 1 calc R U P C -1
C15 C 0.0825(3) 0.2549(6) -0.0856(5) 0.043(3) Uani 0.5 1 d D U P C -1
C9' C 0.0956(9) 0.4034(6) 0.0646(9) 0.032(2) Uani 0.5 1 d G . P B -2
C10' C 0.0801(5) 0.3673(8) -0.0047(7) 0.034(3) Uani 0.5 1 d G . P B -2
H10' H 0.0753 0.4012 -0.0460 0.041 Uiso 0.5 1 calc R U P B -2
C11' C 0.0717(4) 0.2806(9) -0.0124(5) 0.037(3) Uani 0.5 1 d DG . P B -2
C12' C 0.0789(4) 0.2300(6) 0.0494(8) 0.031(3) Uani 0.5 1 d G . P B -2
H12' H 0.0733 0.1720 0.0443 0.037 Uiso 0.5 1 calc R U P B -2
C13' C 0.0945(8) 0.2661(10) 0.1187(6) 0.034(3) Uani 0.5 1 d DG . P B -2
C14' C 0.1028(10) 0.3528(10) 0.1263(6) 0.035(2) Uani 0.5 1 d G . P B -2
H14' H 0.1132 0.3769 0.1727 0.042 Uiso 0.5 1 calc R U P B -2
C15' C 0.0530(3) 0.2422(6) -0.0866(5) 0.043(3) Uani 0.5 1 d D . P B -2
C16 C 0.1068(10) 0.2051(15) 0.1855(10) 0.038(2) Uani 0.5 1 d DG U P C -1
C17 C 0.0784(6) 0.1338(14) 0.1839(6) 0.035(4) Uani 0.5 1 d G U P C -1
H17 H 0.0543 0.1194 0.1412 0.042 Uiso 0.5 1 calc R U P C -1
C18 C 0.0860(5) 0.0839(8) 0.2461(10) 0.035(4) Uani 0.5 1 d DG U P C -1
C19 C 0.1219(7) 0.1054(13) 0.3100(7) 0.034(4) Uani 0.5 1 d G U P C -1
H19 H 0.1270 0.0721 0.3516 0.041 Uiso 0.5 1 calc R U P C -1
C20 C 0.1503(9) 0.1767(17) 0.3116(9) 0.035(2) Uani 0.5 1 d DG U P C -1
C21 C 0.1427(11) 0.2266(16) 0.2494(13) 0.0332(14) Uani 0.5 1 d G U P C -1
H21 H 0.1617 0.2743 0.2505 0.040 Uiso 0.5 1 calc R U P C -1
C22 C 0.0556(3) 0.0076(6) 0.2489(5) 0.043(3) Uani 0.5 1 d D U P C -1
C16' C 0.1110(10) 0.2064(14) 0.1832(10) 0.038(2) Uani 0.5 1 d DG . P B -2
C17' C 0.0881(6) 0.1281(13) 0.1766(6) 0.035(4) Uani 0.5 1 d G . P B -2
H17' H 0.0659 0.1124 0.1324 0.042 Uiso 0.5 1 calc R U P B -2
C18' C 0.0985(5) 0.0732(7) 0.2360(10) 0.035(4) Uani 0.5 1 d DG . P B -2
C19' C 0.1317(7) 0.0965(12) 0.3021(7) 0.034(4) Uani 0.5 1 d G . P B -2
H19' H 0.1386 0.0598 0.3418 0.041 Uiso 0.5 1 calc R U P B -2
C20' C 0.1545(10) 0.1749(16) 0.3087(9) 0.035(2) Uani 0.5 1 d DG . P B -2
C21' C 0.1441(12) 0.2298(14) 0.2493(14) 0.0332(14) Uani 0.5 1 d G . P B -2
H21' H 0.1594 0.2822 0.2537 0.040 Uiso 0.5 1 calc R U P B -2
C22' C 0.0736(3) -0.0110(6) 0.2287(5) 0.043(3) Uani 0.5 1 d D . P B -2
C23 C 0.1897(2) 0.2004(4) 0.3804(3) 0.0334(14) Uani 1 1 d D . . . .
C24 C 0.2600(3) 0.9582(5) 0.1423(5) 0.108(4) Uani 1 1 d D U . . .
H24 H 0.2906 0.9339 0.1547 0.130 Uiso 1 1 calc R U . . .
C25 C 0.2049(5) 1.0625(11) 0.1668(9) 0.215(9) Uani 1 1 d D U . . .
H25A H 0.2055 1.1066 0.2015 0.322 Uiso 1 1 calc R U . . .
H25B H 0.1967 1.0861 0.1184 0.322 Uiso 1 1 calc R U . . .
H25C H 0.1812 1.0208 0.1688 0.322 Uiso 1 1 calc R U . . .
C26 C 0.2893(6) 1.0556(10) 0.2474(7) 0.259(11) Uani 1 1 d D U . . .
H26A H 0.2761 1.1009 0.2689 0.389 Uiso 1 1 calc R U . . .
H26B H 0.3004 1.0112 0.2827 0.389 Uiso 1 1 calc R U . . .
H26C H 0.3159 1.0765 0.2323 0.389 Uiso 1 1 calc R U . . .
C27 C 0.4091(4) 0.9748(8) 0.1768(6) 0.166(7) Uani 1 1 d D U . . .
H27 H 0.4200 1.0304 0.1834 0.199 Uiso 1 1 calc R U . . .
C28 C 0.4165(6) 0.8309(8) 0.1359(10) 0.223(10) Uani 1 1 d D U . . .
H28A H 0.4369 0.7990 0.1143 0.334 Uiso 1 1 calc R U . . .
H28B H 0.4177 0.8065 0.1823 0.334 Uiso 1 1 calc R U . . .
H28C H 0.3839 0.8296 0.1041 0.334 Uiso 1 1 calc R U . . .
C29 C 0.4777(6) 0.9395(11) 0.1321(13) 0.261(11) Uani 1 1 d D U . . .
H29A H 0.4891 0.8918 0.1110 0.391 Uiso 1 1 calc R U . . .
H29B H 0.4722 0.9864 0.0987 0.391 Uiso 1 1 calc R U . . .
H29C H 0.5015 0.9550 0.1771 0.391 Uiso 1 1 calc R U . . .


_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 O1W 1.929(9) . ?
Zn1 O1 2.030(6) . ?
O1W Zn3 2.27(3) . ?
Zn2 O11 1.974(5) . ?
Zn2 O3 2.004(4) . ?
Zn2 O9 2.013(4) 2_564 ?
Zn2 O4 2.030(4) 7_565 ?
Zn2 O10 2.039(4) 8_556 ?
Zn2 Zn2 2.9920(13) 7_565 ?
Zn3 O2 2.131(7) . ?
Zn4 O6' 1.921(9) . ?
Zn5 O7 2.078(15) . ?
O1 C1 1.258(8) . ?
O2 C1 1.241(9) . ?
O3 C8 1.275(8) . ?
O4 C8 1.251(8) . ?
O4 Zn2 2.031(4) 7_565 ?
O5 C15 1.243(9) . ?
O6 C15 1.258(8) . ?
O7 C22 1.246(8) . ?
O8 C22 1.249(8) . ?
O5' C15' 1.241(9) . ?
O6' C15' 1.261(8) . ?
O7' C22' 1.240(8) . ?
O8' C22' 1.248(8) . ?
O9 C23 1.259(7) . ?
O9 Zn2 2.013(4) 2_565 ?
O10 C23 1.232(7) . ?
O10 Zn2 2.039(4) 8_546 ?
O11 C24 1.218(7) . ?
O12 C27 1.211(8) . ?
N2 C27 1.374(8) . ?
N2 C29 1.442(8) . ?
N2 C28 1.445(8) . ?
N1 C24 1.359(7) . ?
N1 C26 1.447(8) . ?
N1 C25 1.456(8) . ?
C1 C2 1.500(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.500(7) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C9 1.498(8) . ?
C6 C9' 1.545(10) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C15 1.491(8) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.528(8) . ?
C9' C10' 1.3900 . ?
C9' C14' 1.3900 . ?
C10' C11' 1.3900 . ?
C11' C12' 1.3900 . ?
C11' C15' 1.490(8) . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C13' C16' 1.513(8) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C22 1.504(8) . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.508(8) . ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C17' C18' 1.3900 . ?
C18' C19' 1.3900 . ?
C18' C22' 1.500(8) . ?
C19' C20' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' C23 1.499(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Zn1 O1 117.7(9) . . ?
Zn1 O1W Zn3 99.9(9) . . ?
O11 Zn2 O3 100.9(2) . . ?
O11 Zn2 O9 102.85(19) . 2_564 ?
O3 Zn2 O9 87.9(2) . 2_564 ?
O11 Zn2 O4 100.4(2) . 7_565 ?
O3 Zn2 O4 158.7(2) . 7_565 ?
O9 Zn2 O4 87.8(2) 2_564 7_565 ?
O11 Zn2 O10 99.1(2) . 8_556 ?
O3 Zn2 O10 87.6(2) . 8_556 ?
O9 Zn2 O10 158.07(19) 2_564 8_556 ?
O4 Zn2 O10 88.6(2) 7_565 8_556 ?
O11 Zn2 Zn2 175.82(15) . 7_565 ?
O3 Zn2 Zn2 77.80(15) . 7_565 ?
O9 Zn2 Zn2 81.11(13) 2_564 7_565 ?
O4 Zn2 Zn2 80.94(14) 7_565 7_565 ?
O10 Zn2 Zn2 76.96(13) 8_556 7_565 ?
O2 Zn3 O1W 85.9(3) . . ?
C1 O1 Zn1 116.9(5) . . ?
C1 O2 Zn3 126.5(6) . . ?
C8 O3 Zn2 130.0(4) . . ?
C8 O4 Zn2 125.1(5) . 7_565 ?
C22 O7 Zn5 144.0(10) . . ?
C15' O6' Zn4 124.6(7) . . ?
C23 O9 Zn2 125.4(4) . 2_565 ?
C23 O10 Zn2 130.4(4) . 8_546 ?
C24 O11 Zn2 122.1(5) . . ?
C27 N2 C29 121.5(8) . . ?
C27 N2 C28 119.3(7) . . ?
C29 N2 C28 118.9(8) . . ?
C24 N1 C26 123.5(8) . . ?
C24 N1 C25 119.8(7) . . ?
C26 N1 C25 116.8(7) . . ?
O2 C1 O1 123.6(7) . . ?
O2 C1 C2 119.9(6) . . ?
O1 C1 C2 116.5(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.3(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 119.8(4) . . ?
C5 C4 C8 120.0(4) . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 120.2(9) . . ?
C5 C6 C9 119.5(9) . . ?
C7 C6 C9' 119.0(9) . . ?
C5 C6 C9' 120.9(9) . . ?
C6 C7 C2 120.0 . . ?
O4 C8 O3 125.8(6) . . ?
O4 C8 C4 117.3(6) . . ?
O3 C8 C4 116.9(6) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C6 115.0(12) . . ?
C14 C9 C6 125.0(12) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C15 121.3(11) . . ?
C10 C11 C15 118.7(11) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 124.0(15) . . ?
C14 C13 C16 116.0(15) . . ?
C13 C14 C9 120.0 . . ?
O5 C15 O6 124.3(10) . . ?
O5 C15 C11 119.9(12) . . ?
O6 C15 C11 115.8(10) . . ?
C10' C9' C14' 120.0 . . ?
C10' C9' C6 125.9(11) . . ?
C14' C9' C6 114.1(11) . . ?
C11' C10' C9' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' C15' 119.8(11) . . ?
C10' C11' C15' 120.2(11) . . ?
C11' C12' C13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' C16' 117.2(15) . . ?
C14' C13' C16' 121.7(14) . . ?
C13' C14' C9' 120.0 . . ?
O5' C15' O6' 124.4(10) . . ?
O5' C15' C11' 117.5(11) . . ?
O6' C15' C11' 118.1(10) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C13 124.1(17) . . ?
C21 C16 C13 115.8(16) . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C22 117.2(15) . . ?
C17 C18 C22 122.8(15) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C23 119.5(16) . . ?
C19 C20 C23 120.5(16) . . ?
C20 C21 C16 120.0 . . ?
O7 C22 O8 123.9(9) . . ?
O7 C22 C18 117.5(12) . . ?
O8 C22 C18 118.6(11) . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' C13' 117.0(17) . . ?
C21' C16' C13' 122.7(17) . . ?
C18' C17' C16' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' C22' 119.8(15) . . ?
C19' C18' C22' 120.2(15) . . ?
C20' C19' C18' 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' C23 119.8(16) . . ?
C21' C20' C23 120.2(16) . . ?
C20' C21' C16' 120.0 . . ?
O7' C22' O8' 123.8(10) . . ?
O7' C22' C18' 120.6(12) . . ?
O8' C22' C18' 115.6(11) . . ?
O10 C23 O9 126.1(5) . . ?
O10 C23 C20' 116.2(10) . . ?
O9 C23 C20' 117.7(10) . . ?
O10 C23 C20 117.8(10) . . ?
O9 C23 C20 116.0(10) . . ?
O11 C24 N1 123.7(8) . . ?
O12 C27 N2 122.4(10) . . ?

_refine_diff_density_max         2.158
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.167

_shelxl_version_number           2014/6

