# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1518008'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_shelx_SHELXL_version_number     2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 N O8 Zn2'
_chemical_formula_weight         576.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   9.6605(6)
_cell_length_b                   22.2522(14)
_cell_length_c                   11.3772(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.976(2)
_cell_angle_gamma                90
_cell_volume                     2339.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4100
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.101
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.691
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30546
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4110
_reflns_number_gt                3562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       APEX
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0486P)²+0.6991P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4110
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_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
N1 N 0.6532(2) 0.13743(9) 0.56700(18) 0.0304(5) Uani 1 1 d . . . . .
Zn1 Zn 0.05591(3) 0.01161(2) 0.67833(2) 0.02664(11) Uani 1 1 d . . . . .
Zn2 Zn 0.32215(3) -0.02500(2) -0.04952(3) 0.02764(11) Uani 1 1 d . . . . .
C1 C 0.6804(3) 0.40594(12) 0.3598(2) 0.0378(6) Uani 1 1 d . . . . .
C2 C 0.7071(3) 0.34236(11) 0.3989(2) 0.0381(6) Uani 1 1 d . . . . .
C3 C 0.6067(4) 0.29962(15) 0.3536(4) 0.0776(13) Uani 1 1 d . . . . .
H3A H 0.520762 0.310091 0.295071 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6287(4) 0.24086(15) 0.3922(4) 0.0888(15) Uani 1 1 d . . . . .
H4A H 0.557644 0.212384 0.358792 0.107 Uiso 1 1 calc R U . . .
C5 C 0.7531(3) 0.22352(11) 0.4788(3) 0.0375(6) Uani 1 1 d . . . . .
C6 C 0.8553(3) 0.26613(14) 0.5214(4) 0.0718(12) Uani 1 1 d . . . . .
H6A H 0.942238 0.255581 0.578511 0.086 Uiso 1 1 calc R U . . .
C7 C 0.8332(4) 0.32498(14) 0.4818(4) 0.0768(12) Uani 1 1 d . . . . .
H7A H 0.905752 0.353225 0.512281 0.092 Uiso 1 1 calc R U . . .
C8 C 0.7741(3) 0.15978(11) 0.5279(3) 0.0367(6) Uani 1 1 d . . . . .
H8A H 0.788438 0.133470 0.464487 0.044 Uiso 1 1 calc R U . . .
H8B H 0.861129 0.158230 0.597090 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4121(3) 0.39626(12) 0.6839(3) 0.0367(6) Uani 1 1 d . . . . .
C10 C 0.4703(3) 0.33396(12) 0.6895(2) 0.0372(6) Uani 1 1 d . . . . .
C11 C 0.3975(4) 0.29097(16) 0.6119(4) 0.0798(13) Uani 1 1 d . . . . .
H11A H 0.308475 0.300258 0.556350 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4521(4) 0.23391(15) 0.6131(4) 0.0874(15) Uani 1 1 d . . . . .
H12A H 0.398467 0.205260 0.559234 0.105 Uiso 1 1 calc R U . . .
C13 C 0.5839(3) 0.21824(12) 0.6920(2) 0.0377(6) Uani 1 1 d . . . . .
C14 C 0.6557(4) 0.26124(14) 0.7710(3) 0.0664(11) Uani 1 1 d . . . . .
H14A H 0.744933 0.252035 0.826290 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5995(4) 0.31850(14) 0.7713(3) 0.0694(11) Uani 1 1 d . . . . .
H15A H 0.650382 0.346705 0.827913 0.083 Uiso 1 1 calc R U . . .
C16 C 0.6497(3) 0.15637(11) 0.6886(2) 0.0379(6) Uani 1 1 d . . . . .
H16A H 0.747812 0.156417 0.743331 0.045 Uiso 1 1 calc R U . . .
H16B H 0.594773 0.127131 0.719824 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5442(2) 0.10288(10) 0.4905(2) 0.0250(5) Uani 1 1 d . . . . .
C18 C 0.4294(2) 0.08087(10) 0.5299(2) 0.0268(5) Uani 1 1 d . . . . .
H18A H 0.421238 0.092775 0.605985 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3274(2) 0.04163(10) 0.4579(2) 0.0238(5) Uani 1 1 d . . . . .
C20 C 0.3336(3) 0.02371(10) 0.3439(2) 0.0260(5) Uani 1 1 d . . . . .
H20A H 0.265839 -0.002972 0.296668 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4440(2) 0.04657(11) 0.3012(2) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.5452(2) 0.08629(10) 0.3725(2) 0.0274(5) Uani 1 1 d . . . . .
H22A H 0.615520 0.102299 0.340553 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2151(3) 0.01692(10) 0.5110(2) 0.0277(5) Uani 1 1 d . . . . .
C24 C 0.4588(3) 0.02657(11) 0.1811(2) 0.0309(6) Uani 1 1 d . . . . .
O1 O 0.7823(2) 0.44256(9) 0.4014(2) 0.0567(6) Uani 1 1 d . . . . .
O2 O 0.5610(2) 0.41985(8) 0.28495(17) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.3189(2) 0.41144(9) 0.58689(18) 0.0509(5) Uani 1 1 d . . . . .
O4 O 0.4588(2) 0.42929(9) 0.7764(2) 0.0560(6) Uani 1 1 d . . . . .
O5 O 0.2165(2) 0.03336(9) 0.61622(17) 0.0395(5) Uani 1 1 d . . . . .
O6 O 0.12608(18) -0.02142(7) 0.44985(17) 0.0324(4) Uani 1 1 d . . . . .
O7 O 0.55150(19) 0.05322(8) 0.14085(16) 0.0383(4) Uani 1 1 d . . . . .
O8 O 0.3801(2) -0.01620(8) 0.12727(17) 0.0423(5) 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
N1 C17 1.386(3) . ?
N1 C8 1.453(3) . ?
N1 C16 1.457(3) . ?
Zn1 O4 1.9192(19) 2_546 ?
Zn1 O2 1.9404(17) 4_566 ?
Zn1 O6 1.9412(18) 3_556 ?
Zn1 O5 1.9442(17) . ?
Zn2 O3 1.9232(18) 2_545 ?
Zn2 O1 1.923(2) 4_565 ?
Zn2 O7 1.9246(17) 3_655 ?
Zn2 O8 1.9340(18) . ?
C1 O2 1.256(3) . ?
C1 O1 1.259(3) . ?
C1 C2 1.483(4) . ?
C2 C3 1.348(4) . ?
C2 C7 1.361(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.368(4) . ?
C5 C6 1.352(4) . ?
C5 C8 1.516(3) . ?
C6 C7 1.381(4) . ?
C9 O3 1.251(3) . ?
C9 O4 1.254(3) . ?
C9 C10 1.490(3) . ?
C10 C11 1.352(4) . ?
C10 C15 1.365(4) . ?
C11 C12 1.373(4) . ?
C12 C13 1.371(4) . ?
C13 C14 1.356(4) . ?
C13 C16 1.522(3) . ?
C14 C15 1.385(4) . ?
C17 C22 1.395(3) . ?
C17 C18 1.401(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.375(3) . ?
C19 C23 1.492(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.389(3) . ?
C21 C24 1.483(3) . ?
C23 O5 1.248(3) . ?
C23 O6 1.266(3) . ?
C24 O8 1.260(3) . ?
C24 O7 1.266(3) . ?

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
C17 N1 C8 121.9(2) . . ?
C17 N1 C16 122.2(2) . . ?
C8 N1 C16 115.8(2) . . ?
O4 Zn1 O2 124.95(9) 2_546 4_566 ?
O4 Zn1 O6 100.78(8) 2_546 3_556 ?
O2 Zn1 O6 103.50(7) 4_566 3_556 ?
O4 Zn1 O5 117.67(9) 2_546 . ?
O2 Zn1 O5 98.88(8) 4_566 . ?
O6 Zn1 O5 110.04(8) 3_556 . ?
O3 Zn2 O1 124.65(9) 2_545 4_565 ?
O3 Zn2 O7 99.25(9) 2_545 3_655 ?
O1 Zn2 O7 105.02(9) 4_565 3_655 ?
O3 Zn2 O8 106.00(8) 2_545 . ?
O1 Zn2 O8 100.24(9) 4_565 . ?
O7 Zn2 O8 123.90(8) 3_655 . ?
O2 C1 O1 123.9(3) . . ?
O2 C1 C2 118.9(2) . . ?
O1 C1 C2 117.1(2) . . ?
C3 C2 C7 117.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 121.4(3) . . ?
C2 C3 C4 121.5(3) . . ?
C5 C4 C3 121.3(3) . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 C8 121.3(2) . . ?
C4 C5 C8 121.6(2) . . ?
C5 C6 C7 121.4(3) . . ?
C2 C7 C6 121.1(3) . . ?
N1 C8 C5 113.6(2) . . ?
O3 C9 O4 124.9(2) . . ?
O3 C9 C10 117.0(2) . . ?
O4 C9 C10 118.1(2) . . ?
C11 C10 C15 117.7(3) . . ?
C11 C10 C9 120.8(2) . . ?
C15 C10 C9 121.5(2) . . ?
C10 C11 C12 121.5(3) . . ?
C13 C12 C11 121.4(3) . . ?
C14 C13 C12 116.9(3) . . ?
C14 C13 C16 121.2(2) . . ?
C12 C13 C16 121.9(2) . . ?
C13 C14 C15 121.7(3) . . ?
C10 C15 C14 120.7(3) . . ?
N1 C16 C13 114.3(2) . . ?
N1 C17 C22 122.3(2) . . ?
N1 C17 C18 121.3(2) . . ?
C22 C17 C18 116.4(2) . . ?
C19 C18 C17 121.5(2) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 C23 120.8(2) . . ?
C18 C19 C23 117.9(2) . . ?
C19 C20 C21 118.2(2) . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 C24 119.2(2) . . ?
C20 C21 C24 120.1(2) . . ?
C21 C22 C17 121.9(2) . . ?
O5 C23 O6 122.7(2) . . ?
O5 C23 C19 118.3(2) . . ?
O6 C23 C19 118.9(2) . . ?
O8 C24 O7 124.6(2) . . ?
O8 C24 C21 117.9(2) . . ?
O7 C24 C21 117.5(2) . . ?
C1 O1 Zn2 142.6(2) . 4_666 ?
C1 O2 Zn1 117.89(17) . 4_665 ?
C9 O3 Zn2 132.45(18) . 2 ?
C9 O4 Zn1 138.38(19) . 2_556 ?
C23 O5 Zn1 119.31(17) . . ?
C23 O6 Zn1 131.15(16) . 3_556 ?
C24 O7 Zn2 132.04(17) . 3_655 ?
C24 O8 Zn2 122.18(16) . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1518010'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H35 N5 O10 Zn2'
_chemical_formula_weight         972.55

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   25.448(15)
_cell_length_b                   15.151(8)
_cell_length_c                   11.157(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.613(10)
_cell_angle_gamma                90
_cell_volume                     4077(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3912
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.248
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.885
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12664
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             6744
_reflns_number_gt                5336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.879
_reflns_Friedel_fraction_full    0.879

_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.
;

_computing_data_collection       APEX
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0536P)²+0.7481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6744
_refine_ls_number_parameters     586
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_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 0.74815(5) 0.88414(7) 0.52799(9) 0.0359(3) Uani 1 1 d . . . . .
Zn2 Zn 0.45441(5) 1.00426(6) 0.79450(10) 0.0323(3) Uani 1 1 d . . . . .
O1 O 0.7126(3) 0.7809(4) 0.6035(7) 0.0440(18) Uani 1 1 d . . . . .
O1W O 0.4611(4) 0.9859(4) 0.9741(7) 0.074(3) Uani 1 1 d . . . . .
H1WB H 0.498581 1.002355 1.027150 0.111 Uiso 1 1 d R U . . .
H1WC H 0.454471 0.923625 0.987900 0.111 Uiso 1 1 d R U . . .
O2 O 0.6812(3) 0.9140(4) 0.6227(6) 0.0413(17) Uani 1 1 d . . . . .
O2W O 0.4080(5) 0.1558(8) -0.0034(12) 0.124(4) Uani 1 1 d . . . . .
H2WC H 0.430615 0.139223 0.082485 0.186 Uiso 1 1 d R U . . .
H2WB H 0.425425 0.100843 -0.010875 0.186 Uiso 1 1 d R U . . .
O3 O 0.5073(3) 0.9339(4) 0.7416(8) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.4774(3) 0.8160(4) 0.8169(8) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.8474(3) 0.3944(5) 1.2321(7) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.8821(3) 0.5153(4) 1.1731(7) 0.0447(19) Uani 1 1 d . . . . .
O7 O 0.4844(3) 0.1241(4) 0.8174(7) 0.0445(18) Uani 1 1 d . . . . .
O8 O 0.4560(3) 0.1533(4) 0.6104(7) 0.0485(19) Uani 1 1 d . . . . .
N1 N 0.7718(3) 1.0192(5) 0.5216(8) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.8226(4) 0.8908(5) 0.6855(8) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.7808(3) 0.7982(5) 0.4185(8) 0.0339(19) Uani 1 1 d . . . . .
N4 N 0.6821(3) 0.8819(5) 0.3511(7) 0.0337(19) Uani 1 1 d . . . . .
N5 N 0.5976(3) 0.5627(4) 0.7509(7) 0.0316(18) Uani 1 1 d . . . . .
C1 C 0.7465(5) 1.0806(7) 0.4385(10) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.714587 1.064990 0.369974 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7652(5) 1.1668(7) 0.4490(12) 0.063(3) Uani 1 1 d . . . . .
H2A H 0.745170 1.210223 0.390843 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8129(5) 1.1896(7) 0.5436(12) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.826528 1.248374 0.549400 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8413(5) 1.1265(8) 0.6310(12) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.8919(5) 1.1432(10) 0.7330(15) 0.071(4) Uani 1 1 d . . . . .
H5A H 0.907837 1.200450 0.742780 0.085 Uiso 1 1 calc R U . . .
C6 C 0.9165(5) 1.0792(10) 0.8138(14) 0.073(4) Uani 1 1 d . . . . .
H6A H 0.950029 1.092170 0.879440 0.088 Uiso 1 1 calc R U . . .
C7 C 0.8944(5) 0.9927(9) 0.8048(11) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.9194(5) 0.9245(11) 0.8861(14) 0.075(4) Uani 1 1 d . . . . .
H8A H 0.952445 0.935458 0.953995 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8972(5) 0.8431(11) 0.8693(12) 0.069(4) Uani 1 1 d . . . . .
H9A H 0.914000 0.796712 0.925884 0.083 Uiso 1 1 calc R U . . .
C10 C 0.8480(5) 0.8272(8) 0.7655(11) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.832887 0.769292 0.753119 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8462(4) 0.9731(7) 0.7054(10) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.8188(4) 1.0412(7) 0.6162(9) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.8298(4) 0.7560(7) 0.4512(10) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.857340 0.772600 0.527764 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8424(5) 0.6894(8) 0.3795(11) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.878053 0.662689 0.405172 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8024(5) 0.6629(7) 0.2710(11) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.810128 0.616724 0.221554 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7497(4) 0.7038(6) 0.2319(10) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.7065(5) 0.6830(7) 0.1190(11) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.711938 0.636530 0.067024 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6585(5) 0.7265(8) 0.0835(11) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.630681 0.710425 0.007022 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6481(4) 0.7969(6) 0.1580(9) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.5988(4) 0.8454(7) 0.1241(11) 0.049(3) Uani 1 1 d . . . . .
H20A H 0.570147 0.833380 0.047148 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5925(4) 0.9111(7) 0.2037(11) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.559951 0.946378 0.181018 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6340(4) 0.9249(6) 0.3170(10) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.627947 0.967448 0.373710 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6893(4) 0.8186(5) 0.2712(8) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.7417(4) 0.7726(6) 0.3085(10) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.6788(4) 0.8310(6) 0.6325(9) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.6354(4) 0.7889(5) 0.6782(8) 0.029(2) Uani 1 1 d . . . . .
C27 C 0.5937(4) 0.8400(6) 0.7005(9) 0.032(2) Uani 1 1 d . . . . .
H27A H 0.592538 0.902132 0.688041 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5543(4) 0.7980(5) 0.7412(9) 0.029(2) Uani 1 1 d . . . . .
C29 C 0.5557(4) 0.7071(5) 0.7593(8) 0.028(2) Uani 1 1 d D . . . .
H29A H 0.531332 0.683729 0.797782 0.033 Uiso 1 1 d DR U . . .
C30 C 0.5976(3) 0.6553(5) 0.7387(8) 0.026(2) Uani 1 1 d . . . . .
C31 C 0.6370(4) 0.6988(5) 0.6979(8) 0.030(2) Uani 1 1 d . . . . .
H31A H 0.665968 0.665401 0.683117 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5099(4) 0.8511(6) 0.7700(10) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.6418(4) 0.5090(5) 0.7324(9) 0.034(2) Uani 1 1 d . . . . .
H33A H 0.652547 0.535345 0.662492 0.041 Uiso 1 1 calc R U . . .
H33B H 0.626367 0.449738 0.704134 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6941(4) 0.4970(5) 0.8448(9) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.7406(4) 0.5509(6) 0.8608(9) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.739201 0.596741 0.801848 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7884(4) 0.5381(7) 0.9616(10) 0.042(3) Uani 1 1 d . . . . .
H36A H 0.819336 0.575731 0.971256 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7922(4) 0.4708(6) 1.0495(9) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.7453(4) 0.4152(5) 1.0309(10) 0.036(2) Uani 1 1 d . . . . .
H38A H 0.746503 0.368679 1.088714 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6986(4) 0.4285(5) 0.9300(10) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.668080 0.389456 0.917818 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8439(4) 0.4569(6) 1.1601(10) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.5728(5) 0.5257(6) 0.8417(11) 0.045(3) Uani 1 1 d D . . . .
H41B H 0.600207 0.527375 0.926645 0.054 Uiso 1 1 d DR U . . .
H41A H 0.541117 0.547725 0.837925 0.054 Uiso 1 1 d DR U . . .
C42 C 0.5481(4) 0.4340(5) 0.8056(10) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.5534(4) 0.3726(6) 0.9006(9) 0.038(2) Uani 1 1 d . . . . .
H43A H 0.572904 0.388027 0.985722 0.045 Uiso 1 1 calc R U . . .
C44 C 0.5310(4) 0.2900(6) 0.8739(9) 0.037(2) Uani 1 1 d . . . . .
H44A H 0.535256 0.248970 0.940720 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5025(4) 0.2657(5) 0.7528(9) 0.035(2) Uani 1 1 d . . . . .
C46 C 0.4971(4) 0.3261(6) 0.6559(10) 0.049(3) Uani 1 1 d . . . . .
H46A H 0.478462 0.309855 0.570638 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5191(5) 0.4103(6) 0.6841(10) 0.048(3) Uani 1 1 d . . . . .
H47A H 0.513947 0.452125 0.617920 0.057 Uiso 1 1 calc R U . . .
C48 C 0.4783(4) 0.1740(6) 0.7220(10) 0.035(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.113(7) . ?
Zn1 N3 2.127(8) . ?
Zn1 N2 2.137(9) . ?
Zn1 N1 2.140(8) . ?
Zn1 N4 2.145(8) . ?
Zn1 O2 2.319(7) . ?
Zn1 C25 2.536(10) . ?
Zn2 O6 1.929(7) 4_464 ?
Zn2 O3 1.949(7) . ?
Zn2 O7 1.955(6) 1_565 ?
Zn2 O1W 1.975(8) . ?
O1 C25 1.263(11) . ?
O1W H1WB 0.9801 . ?
O1W H1WC 0.9797 . ?
O2 C25 1.266(11) . ?
O2W H2WC 0.9800 . ?
O2W H2WB 0.9599 . ?
O3 C32 1.290(10) . ?
O4 C32 1.231(12) . ?
O5 C40 1.226(11) . ?
O6 C40 1.287(11) . ?
O7 C48 1.274(12) . ?
O8 C48 1.232(11) . ?
N1 C1 1.328(12) . ?
N1 C12 1.360(12) . ?
N2 C10 1.332(13) . ?
N2 C11 1.371(12) . ?
N3 C13 1.344(12) . ?
N3 C24 1.368(12) . ?
N4 C22 1.330(12) . ?
N4 C23 1.361(11) . ?
N5 C30 1.409(10) . ?
N5 C33 1.455(11) . ?
N5 C41 1.465(12) . ?
C1 C2 1.382(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(16) . ?
C3 H3A 0.9500 . ?
C4 C12 1.401(14) . ?
C4 C5 1.442(17) . ?
C5 C6 1.336(19) . ?
C5 H5A 0.9500 . ?
C6 C7 1.419(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(18) . ?
C7 C11 1.397(14) . ?
C8 C9 1.345(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.428(16) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.448(14) . ?
C13 C14 1.387(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.370(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.414(13) . ?
C15 H15A 0.9500 . ?
C16 C24 1.404(14) . ?
C16 C17 1.419(14) . ?
C17 C18 1.332(15) . ?
C17 H17A 0.9500 . ?
C18 C19 1.429(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.397(14) . ?
C19 C23 1.400(12) . ?
C20 C21 1.377(15) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(14) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.442(12) . ?
C25 C26 1.500(13) . ?
C26 C31 1.381(11) . ?
C26 C27 1.399(12) . ?
C27 C28 1.381(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(11) . ?
C28 C32 1.504(13) . ?
C29 C30 1.402(12) . ?
C29 H29A 0.9299 . ?
C30 C31 1.392(12) . ?
C31 H31A 0.9500 . ?
C33 C34 1.522(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.387(12) . ?
C34 C35 1.401(13) . ?
C35 C36 1.382(13) . ?
C35 H35A 0.9500 . ?
C36 C37 1.396(13) . ?
C36 H36A 0.9500 . ?
C37 C38 1.420(13) . ?
C37 C40 1.503(13) . ?
C38 C39 1.367(14) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C41 C42 1.526(12) . ?
C41 H41B 0.9810 . ?
C41 H41A 0.8612 . ?
C42 C47 1.369(14) . ?
C42 C43 1.384(13) . ?
C43 C44 1.368(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.364(13) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(13) . ?
C45 C48 1.515(12) . ?
C46 C47 1.387(13) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?

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 N3 94.1(3) . . ?
O1 Zn1 N2 95.0(3) . . ?
N3 Zn1 N2 95.4(3) . . ?
O1 Zn1 N1 151.9(3) . . ?
N3 Zn1 N1 113.6(3) . . ?
N2 Zn1 N1 78.3(3) . . ?
O1 Zn1 N4 92.6(3) . . ?
N3 Zn1 N4 78.3(3) . . ?
N2 Zn1 N4 170.5(3) . . ?
N1 Zn1 N4 97.5(3) . . ?
O1 Zn1 O2 59.5(2) . . ?
N3 Zn1 O2 149.3(3) . . ?
N2 Zn1 O2 101.8(3) . . ?
N1 Zn1 O2 94.8(3) . . ?
N4 Zn1 O2 87.1(3) . . ?
O1 Zn1 C25 29.8(3) . . ?
N3 Zn1 C25 121.8(3) . . ?
N2 Zn1 C25 101.6(3) . . ?
N1 Zn1 C25 124.3(3) . . ?
N4 Zn1 C25 87.9(3) . . ?
O2 Zn1 C25 29.8(3) . . ?
O6 Zn2 O3 107.4(3) 4_464 . ?
O6 Zn2 O7 118.7(3) 4_464 1_565 ?
O3 Zn2 O7 105.6(3) . 1_565 ?
O6 Zn2 O1W 116.4(4) 4_464 . ?
O3 Zn2 O1W 112.7(4) . . ?
O7 Zn2 O1W 95.4(3) 1_565 . ?
C25 O1 Zn1 94.0(6) . . ?
Zn2 O1W H1WB 109.3 . . ?
Zn2 O1W H1WC 109.4 . . ?
H1WB O1W H1WC 109.5 . . ?
C25 O2 Zn1 84.6(6) . . ?
H2WC O2W H2WB 73.7 . . ?
C32 O3 Zn2 116.4(7) . . ?
C40 O6 Zn2 119.4(6) . 4_565 ?
C48 O7 Zn2 120.2(6) . 1_545 ?
C1 N1 C12 118.8(8) . . ?
C1 N1 Zn1 127.9(7) . . ?
C12 N1 Zn1 113.3(7) . . ?
C10 N2 C11 117.1(9) . . ?
C10 N2 Zn1 129.1(7) . . ?
C11 N2 Zn1 113.8(7) . . ?
C13 N3 C24 117.1(8) . . ?
C13 N3 Zn1 129.4(7) . . ?
C24 N3 Zn1 112.5(6) . . ?
C22 N4 C23 117.5(8) . . ?
C22 N4 Zn1 129.4(7) . . ?
C23 N4 Zn1 112.6(6) . . ?
C30 N5 C33 121.2(8) . . ?
C30 N5 C41 117.5(7) . . ?
C33 N5 C41 114.0(7) . . ?
N1 C1 C2 121.7(10) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 119.9(11) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.9(10) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C12 116.8(10) . . ?
C3 C4 C5 124.4(11) . . ?
C12 C4 C5 118.8(12) . . ?
C6 C5 C4 121.0(12) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 122.1(12) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C8 C7 C11 117.7(12) . . ?
C8 C7 C6 123.6(12) . . ?
C11 C7 C6 118.7(12) . . ?
C9 C8 C7 120.5(12) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.2(13) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 122.2(12) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C7 123.3(11) . . ?
N2 C11 C12 116.5(9) . . ?
C7 C11 C12 120.2(10) . . ?
N1 C12 C4 122.8(10) . . ?
N1 C12 C11 118.0(9) . . ?
C4 C12 C11 119.2(9) . . ?
N3 C13 C14 123.8(10) . . ?
N3 C13 H13A 118.1 . . ?
C14 C13 H13A 118.1 . . ?
C15 C14 C13 118.6(10) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C16 120.6(10) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C24 C16 C15 116.5(9) . . ?
C24 C16 C17 118.9(9) . . ?
C15 C16 C17 124.5(9) . . ?
C18 C17 C16 122.1(10) . . ?
C18 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C17 C18 C19 121.3(10) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C23 118.1(9) . . ?
C20 C19 C18 123.5(9) . . ?
C23 C19 C18 118.4(9) . . ?
C21 C20 C19 119.0(9) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 119.2(9) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N4 C22 C21 123.6(9) . . ?
N4 C22 H22A 118.2 . . ?
C21 C22 H22A 118.2 . . ?
N4 C23 C19 122.5(8) . . ?
N4 C23 C24 117.2(8) . . ?
C19 C23 C24 120.3(8) . . ?
N3 C24 C16 123.4(9) . . ?
N3 C24 C23 117.6(9) . . ?
C16 C24 C23 118.9(9) . . ?
O1 C25 O2 121.4(9) . . ?
O1 C25 C26 117.8(8) . . ?
O2 C25 C26 120.8(8) . . ?
O1 C25 Zn1 56.2(5) . . ?
O2 C25 Zn1 65.5(5) . . ?
C26 C25 Zn1 171.0(7) . . ?
C31 C26 C27 120.4(8) . . ?
C31 C26 C25 119.1(8) . . ?
C27 C26 C25 120.5(8) . . ?
C28 C27 C26 118.3(8) . . ?
C28 C27 H27A 120.9 . . ?
C26 C27 H27A 120.9 . . ?
C27 C28 C29 121.1(8) . . ?
C27 C28 C32 119.8(7) . . ?
C29 C28 C32 119.0(8) . . ?
C28 C29 C30 121.1(8) . . ?
C28 C29 H29A 117.0 . . ?
C30 C29 H29A 121.2 . . ?
C31 C30 C29 117.0(7) . . ?
C31 C30 N5 121.7(8) . . ?
C29 C30 N5 121.1(8) . . ?
C26 C31 C30 122.1(9) . . ?
C26 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
O4 C32 O3 122.4(9) . . ?
O4 C32 C28 120.7(8) . . ?
O3 C32 C28 116.8(9) . . ?
N5 C33 C34 117.6(8) . . ?
N5 C33 H33A 107.9 . . ?
C34 C33 H33A 107.9 . . ?
N5 C33 H33B 107.9 . . ?
C34 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C39 C34 C35 117.9(9) . . ?
C39 C34 C33 120.8(8) . . ?
C35 C34 C33 121.1(8) . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 121.3(9) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C36 C37 C38 117.6(9) . . ?
C36 C37 C40 121.7(9) . . ?
C38 C37 C40 120.7(9) . . ?
C39 C38 C37 120.2(9) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C34 122.2(9) . . ?
C38 C39 H39A 118.9 . . ?
C34 C39 H39A 118.9 . . ?
O5 C40 O6 124.2(9) . . ?
O5 C40 C37 120.5(9) . . ?
O6 C40 C37 115.3(8) . . ?
N5 C41 C42 113.4(8) . . ?
N5 C41 H41B 109.2 . . ?
C42 C41 H41B 112.6 . . ?
N5 C41 H41A 114.9 . . ?
C42 C41 H41A 92.2 . . ?
H41B C41 H41A 113.8 . . ?
C47 C42 C43 118.2(8) . . ?
C47 C42 C41 123.1(9) . . ?
C43 C42 C41 118.6(9) . . ?
C44 C43 C42 121.1(9) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C45 C44 C43 121.0(8) . . ?
C45 C44 H44A 119.5 . . ?
C43 C44 H44A 119.5 . . ?
C44 C45 C46 118.8(8) . . ?
C44 C45 C48 121.4(8) . . ?
C46 C45 C48 119.7(9) . . ?
C47 C46 C45 119.8(9) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C42 C47 C46 121.1(9) . . ?
C42 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
O8 C48 O7 126.0(9) . . ?
O8 C48 C45 119.0(9) . . ?
O7 C48 C45 115.0(8) . . ?

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
C12 N1 C1 C2 -2.9(16) . . . . ?
Zn1 N1 C1 C2 177.2(9) . . . . ?
N1 C1 C2 C3 3.4(19) . . . . ?
C1 C2 C3 C4 -2.0(19) . . . . ?
C2 C3 C4 C12 0.2(17) . . . . ?
C2 C3 C4 C5 179.4(12) . . . . ?
C3 C4 C5 C6 179.5(13) . . . . ?
C12 C4 C5 C6 -1.3(18) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 179.0(14) . . . . ?
C5 C6 C7 C11 2.3(19) . . . . ?
C11 C7 C8 C9 -0.8(19) . . . . ?
C6 C7 C8 C9 -177.5(13) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C11 N2 C10 C9 1.0(16) . . . . ?
Zn1 N2 C10 C9 -178.1(9) . . . . ?
C8 C9 C10 N2 -1.2(19) . . . . ?
C10 N2 C11 C7 -0.8(15) . . . . ?
Zn1 N2 C11 C7 178.5(8) . . . . ?
C10 N2 C11 C12 178.8(9) . . . . ?
Zn1 N2 C11 C12 -2.0(11) . . . . ?
C8 C7 C11 N2 0.6(17) . . . . ?
C6 C7 C11 N2 177.5(11) . . . . ?
C8 C7 C11 C12 -178.9(11) . . . . ?
C6 C7 C11 C12 -2.0(16) . . . . ?
C1 N1 C12 C4 1.1(15) . . . . ?
Zn1 N1 C12 C4 -179.1(8) . . . . ?
C1 N1 C12 C11 -179.5(10) . . . . ?
Zn1 N1 C12 C11 0.4(11) . . . . ?
C3 C4 C12 N1 0.3(15) . . . . ?
C5 C4 C12 N1 -179.0(10) . . . . ?
C3 C4 C12 C11 -179.2(10) . . . . ?
C5 C4 C12 C11 1.6(15) . . . . ?
N2 C11 C12 N1 1.0(13) . . . . ?
C7 C11 C12 N1 -179.4(9) . . . . ?
N2 C11 C12 C4 -179.5(9) . . . . ?
C7 C11 C12 C4 0.1(15) . . . . ?
C24 N3 C13 C14 0.5(15) . . . . ?
Zn1 N3 C13 C14 167.8(8) . . . . ?
N3 C13 C14 C15 -2.0(17) . . . . ?
C13 C14 C15 C16 1.1(17) . . . . ?
C14 C15 C16 C24 1.1(16) . . . . ?
C14 C15 C16 C17 177.7(11) . . . . ?
C24 C16 C17 C18 -0.1(18) . . . . ?
C15 C16 C17 C18 -176.7(12) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 179.0(12) . . . . ?
C17 C18 C19 C23 -0.9(17) . . . . ?
C23 C19 C20 C21 -1.2(16) . . . . ?
C18 C19 C20 C21 178.9(11) . . . . ?
C19 C20 C21 C22 -2.4(17) . . . . ?
C23 N4 C22 C21 -2.7(14) . . . . ?
Zn1 N4 C22 C21 -173.4(8) . . . . ?
C20 C21 C22 N4 4.5(17) . . . . ?
C22 N4 C23 C19 -1.2(13) . . . . ?
Zn1 N4 C23 C19 171.0(7) . . . . ?
C22 N4 C23 C24 179.6(8) . . . . ?
Zn1 N4 C23 C24 -8.1(10) . . . . ?
C20 C19 C23 N4 3.1(14) . . . . ?
C18 C19 C23 N4 -177.0(10) . . . . ?
C20 C19 C23 C24 -177.8(9) . . . . ?
C18 C19 C23 C24 2.1(14) . . . . ?
C13 N3 C24 C16 1.9(14) . . . . ?
Zn1 N3 C24 C16 -167.5(8) . . . . ?
C13 N3 C24 C23 -178.9(8) . . . . ?
Zn1 N3 C24 C23 11.7(10) . . . . ?
C15 C16 C24 N3 -2.7(15) . . . . ?
C17 C16 C24 N3 -179.5(9) . . . . ?
C15 C16 C24 C23 178.1(9) . . . . ?
C17 C16 C24 C23 1.3(15) . . . . ?
N4 C23 C24 N3 -2.4(12) . . . . ?
C19 C23 C24 N3 178.4(8) . . . . ?
N4 C23 C24 C16 176.9(9) . . . . ?
C19 C23 C24 C16 -2.3(14) . . . . ?
Zn1 O1 C25 O2 -7.4(10) . . . . ?
Zn1 O1 C25 C26 172.2(7) . . . . ?
Zn1 O2 C25 O1 6.7(9) . . . . ?
Zn1 O2 C25 C26 -172.9(8) . . . . ?
O1 C25 C26 C31 5.9(13) . . . . ?
O2 C25 C26 C31 -174.5(9) . . . . ?
O1 C25 C26 C27 -174.0(9) . . . . ?
O2 C25 C26 C27 5.6(14) . . . . ?
C31 C26 C27 C28 -0.6(13) . . . . ?
C25 C26 C27 C28 179.2(8) . . . . ?
C26 C27 C28 C29 -0.2(14) . . . . ?
C26 C27 C28 C32 178.1(8) . . . . ?
C27 C28 C29 C30 1.0(13) . . . . ?
C32 C28 C29 C30 -177.3(8) . . . . ?
C28 C29 C30 C31 -0.9(12) . . . . ?
C28 C29 C30 N5 -176.8(8) . . . . ?
C33 N5 C30 C31 5.7(12) . . . . ?
C41 N5 C30 C31 154.0(9) . . . . ?
C33 N5 C30 C29 -178.6(8) . . . . ?
C41 N5 C30 C29 -30.2(12) . . . . ?
C27 C26 C31 C30 0.7(13) . . . . ?
C25 C26 C31 C30 -179.2(8) . . . . ?
C29 C30 C31 C26 0.0(13) . . . . ?
N5 C30 C31 C26 176.0(8) . . . . ?
Zn2 O3 C32 O4 6.7(13) . . . . ?
Zn2 O3 C32 C28 -174.2(6) . . . . ?
C27 C28 C32 O4 -173.5(9) . . . . ?
C29 C28 C32 O4 4.9(14) . . . . ?
C27 C28 C32 O3 7.4(14) . . . . ?
C29 C28 C32 O3 -174.2(8) . . . . ?
C30 N5 C33 C34 84.8(10) . . . . ?
C41 N5 C33 C34 -64.6(10) . . . . ?
N5 C33 C34 C39 88.6(11) . . . . ?
N5 C33 C34 C35 -95.7(11) . . . . ?
C39 C34 C35 C36 -2.6(14) . . . . ?
C33 C34 C35 C36 -178.5(9) . . . . ?
C34 C35 C36 C37 0.6(15) . . . . ?
C35 C36 C37 C38 0.8(15) . . . . ?
C35 C36 C37 C40 -179.5(9) . . . . ?
C36 C37 C38 C39 -0.2(15) . . . . ?
C40 C37 C38 C39 -179.9(9) . . . . ?
C37 C38 C39 C34 -1.9(16) . . . . ?
C35 C34 C39 C38 3.2(15) . . . . ?
C33 C34 C39 C38 179.1(9) . . . . ?
Zn2 O6 C40 O5 10.9(14) 4_565 . . . ?
Zn2 O6 C40 C37 -170.6(6) 4_565 . . . ?
C36 C37 C40 O5 -175.9(10) . . . . ?
C38 C37 C40 O5 3.8(14) . . . . ?
C36 C37 C40 O6 5.5(13) . . . . ?
C38 C37 C40 O6 -174.8(9) . . . . ?
C30 N5 C41 C42 150.8(8) . . . . ?
C33 N5 C41 C42 -58.6(11) . . . . ?
N5 C41 C42 C47 -40.1(14) . . . . ?
N5 C41 C42 C43 142.4(9) . . . . ?
C47 C42 C43 C44 0.9(16) . . . . ?
C41 C42 C43 C44 178.5(9) . . . . ?
C42 C43 C44 C45 -0.2(16) . . . . ?
C43 C44 C45 C46 0.7(16) . . . . ?
C43 C44 C45 C48 179.1(9) . . . . ?
C44 C45 C46 C47 -1.9(17) . . . . ?
C48 C45 C46 C47 179.7(10) . . . . ?
C43 C42 C47 C46 -2.1(17) . . . . ?
C41 C42 C47 C46 -179.7(10) . . . . ?
C45 C46 C47 C42 2.6(18) . . . . ?
Zn2 O7 C48 O8 -2.8(14) 1_545 . . . ?
Zn2 O7 C48 C45 178.9(6) 1_545 . . . ?
C44 C45 C48 O8 -175.5(10) . . . . ?
C46 C45 C48 O8 2.9(15) . . . . ?
C44 C45 C48 O7 2.9(14) . . . . ?
C46 C45 C48 O7 -178.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21A O3 0.95 2.47 3.315(12) 147.4 2_574
C14 H14A O8 0.95 2.51 3.246(13) 134.4 3
C10 H10A O5 0.95 2.53 3.377(14) 148.7 2_564
C9 H9A O2W 0.95 2.30 3.145(19) 148.2 3_556
C1 H1A O2 0.95 2.63 3.382(13) 136.0 2_574
O2W H2WB O1W 0.96 2.00 2.956(15) 179.5 1_544
O2W H2WC O6 0.98 2.62 3.111(14) 111.0 3_444
O2W H2WC O4 0.98 2.59 3.471(15) 148.8 2_564
O2W H2WC O3 0.98 2.44 3.360(14) 155.5 2_564
O1W H1WC O8 0.98 1.79 2.628(10) 141.8 2_565
O1W H1WB O3 0.98 2.52 3.087(11) 116.4 2_575
O1W H1WB O3 0.98 2.52 3.087(11) 116.4 2_575
O1W H1WC O8 0.98 1.79 2.628(10) 141.8 2_565
O2W H2WC O3 0.98 2.44 3.360(14) 155.5 2_564
O2W H2WC O4 0.98 2.59 3.471(15) 148.8 2_564
O2W H2WC O6 0.98 2.62 3.111(14) 111.0 3_444
O2W H2WB O1W 0.96 2.00 2.956(15) 179.5 1_544
C1 H1A O2 0.95 2.63 3.382(13) 136.0 2_574
C9 H9A O2W 0.95 2.30 3.145(19) 148.2 3_556
C10 H10A O5 0.95 2.53 3.377(14) 148.7 2_564
C14 H14A O8 0.95 2.51 3.246(13) 134.4 3
C21 H21A O3 0.95 2.47 3.315(12) 147.4 2_574

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_cd
_database_code_depnum_ccdc_archive 'CCDC 1518009'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-17
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.03.14 svn.r3397 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Cd3 N2 O17'
_chemical_formula_sum            'C48 H32 Cd3 N2 Na2 O26'
_chemical_formula_weight         1435.93
_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'
Cd Cd -0.8075 1.2024 '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'
Na Na 0.0362 0.0249 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9150(9)
_cell_length_b                   15.7739(9)
_cell_length_c                   16.0320(9)
_cell_angle_alpha                100.6592(7)
_cell_angle_beta                 112.2087(6)
_cell_angle_gamma                107.2279(7)
_cell_volume                     3141.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4885
_cell_measurement_theta_min      2.2516
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.865168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25158
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.435
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10790
_reflns_number_total             13366
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         13366
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²+18.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Na3, O17}
{Na1, O18}
3. Restrained distances
 C24-O7 = C24-O8 = C40-O13 = C40-O8AA = C24'-O7' = C24'-O8' = C40'-O13' = C40'-
 O14'
 1.25 with sigma of 0.01
 C21-C24 = C37-C40 = C21'-C24' = C37'-C40'
 1.5 with sigma of 0.01
 C17-C18 = C33-C34 = C17-C18' = C33-C34'
 1.5 with sigma of 0.01
 C24-C20 = C24-C22 = C40-C36 = C40-C38 = C24'-C20' = C24'-C22' = C40'-C36' =
 C40'-C38'
 2.5 with sigma of 0.01
 C17-C19 = C17-C23 = C33-C35 = C33-C39 = C17-C19' = C17-C23' = C33-C35' = C33-
 C39'
 2.5 with sigma of 0.01
4. Restrained planarity
 C21, C24, O7, O8
 with sigma of 0.01
 C21', C24', O7', O8'
 with sigma of 0.01
 C37, C40, O13, O8AA
 with sigma of 0.01
 C37', C40', O13', O14'
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O8AA)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O7) = Uanis(O7')
Uanis(O8) = Uanis(O8')
Uanis(O13) = Uanis(O13')
Uanis(O8AA) = Uanis(O14')
Uanis(C18) = Uanis(C18')
Uanis(C19) = Uanis(C19')
Uanis(C20) = Uanis(C20')
Uanis(C21) = Uanis(C21')
Uanis(C22) = Uanis(C22')
Uanis(C23) = Uanis(C23')
Uanis(C24) = Uanis(C24')
Uanis(C34) = Uanis(C34')
Uanis(C35) = Uanis(C35')
Uanis(C36) = Uanis(C36')
Uanis(C37) = Uanis(C37')
Uanis(C38) = Uanis(C38')
Uanis(C39) = Uanis(C39')
Uanis(C40) = Uanis(C40')
Uanis(Na3) = Uanis(O17)
Uanis(Na1) = Uanis(O18)
6. Rigid body (RIGU) restrains
 O4AA, Na1, O0AA, O2AA, O1AA, O3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Na2, Na3, O14, O5AA, O6AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: O7(0.5) O8(0.5) O7'(0.5) O8'(0.5) O13(0.5) O8AA(0.5) O13'(0.5)
 O14'(0.5) H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5) C18(0.5) C19(0.5) H19(0.5)
 C20(0.5) H20(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 C18'(0.5) C19'(0.5) H19'(0.5) C20'(0.5) H20'(0.5) C21'(0.5) C22'(0.5)
 H22'(0.5) C23'(0.5) H23'(0.5) C24'(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 H33D(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5) C40(0.5) C34'(0.5) C35'(0.5) H35'(0.5) C36'(0.5)
 H36'(0.5) C37'(0.5) C38'(0.5) H38'(0.5) C39'(0.5) H39'(0.5) C40'(0.5) Na1(0.5)
 Na3(0.5) O17(0.5) O18(0.5)
8.a Riding coordinates:
 O1W(H1WA,H1WB)
8.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C17(H17A,H17B), C17(H17C,H17D), C33(H33A,H33B), C33(H33C,H33D),
 C41(H41A,H41B)
8.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15), C19(H19),
 C20(H20), C22(H22), C23(H23), C19'(H19'), C20'(H20'), C22'(H22'), C23'(H23'),
 C27(H27), C29(H29), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
 C35'(H35'), C36'(H36'), C38'(H38'), C39'(H39'), C43(H43), C44(H44), C46(H46),
 C47(H47)
8.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15), C18(C19,C20,C21,C22,C23),
 C18'(C19',C20',C21',C22',C23'), C26(C27,C28,C29,C30,C31), C34(C35,C36,C37,C38,
 C39), C34'(C35',C36',C37',C38',C39'), C42(C43,C44,C45,C46,C47)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.63231(3) 0.76886(3) 0.80324(3) 0.02307(12) Uani 1 1 d . . . . .
Cd2 Cd 0.69141(4) 0.57245(3) 0.82020(3) 0.03018(13) Uani 1 1 d . . . . .
Cd3 Cd 0.78987(3) 0.76336(3) 1.06296(3) 0.02601(12) Uani 1 1 d . . . . .
O1 O 0.7996(3) 0.7374(3) 0.8681(3) 0.0313(9) Uani 1 1 d . . . . .
O2 O 0.9179(3) 0.8079(3) 1.0220(3) 0.0315(9) Uani 1 1 d . . . . .
O3 O 1.2492(3) 1.0783(3) 1.1205(3) 0.0330(10) Uani 1 1 d . . . . .
O4 O 1.2663(3) 1.1353(3) 1.0090(3) 0.0286(9) Uani 1 1 d . . . . .
O5 O 1.5015(4) 0.7974(4) 0.8514(5) 0.0644(17) Uani 1 1 d . . . . .
O6 O 1.4617(4) 0.7493(4) 0.6997(5) 0.0569(15) Uani 1 1 d . . . . .
O7 O 0.9413(15) 0.8111(13) 0.2145(14) 0.070(4) Uani 0.5 1 d D U P A 1
O8 O 0.8007(9) 0.8174(12) 0.2112(12) 0.056(3) Uani 0.5 1 d D U P A 1
O7' O 0.9216(15) 0.8392(12) 0.2171(14) 0.070(4) Uani 0.5 1 d D . P A 2
O8' O 0.7675(9) 0.7925(12) 0.2115(12) 0.056(3) Uani 0.5 1 d D . P A 2
O9 O 0.5914(3) 0.6467(3) 0.8606(3) 0.0255(8) Uani 1 1 d . . . . .
O10 O 0.6172(3) 0.6847(3) 1.0114(3) 0.0317(9) Uani 1 1 d . . . . .
O11 O 0.3466(4) 0.5118(3) 1.0894(3) 0.0401(11) Uani 1 1 d . . . . .
O12 O 0.2092(4) 0.3849(3) 0.9771(4) 0.0423(12) Uani 1 1 d . . . . .
O13 O -0.1543(10) 0.5876(7) 0.8065(10) 0.054(3) Uani 0.5 1 d D U P B 1
O8AA O -0.2718(10) 0.4455(10) 0.7474(11) 0.074(3) Uani 0.5 1 d D U P B 1
O13' O -0.1966(10) 0.5431(8) 0.7806(10) 0.054(3) Uani 0.5 1 d D . P B 2
O14' O -0.3101(9) 0.3959(9) 0.7016(11) 0.074(3) Uani 0.5 1 d D . P B 2
O15 O 0.3332(4) 0.2415(3) 0.3308(3) 0.0368(10) Uani 1 1 d . . . . .
O16 O 0.3881(3) 0.3761(3) 0.3070(3) 0.0346(10) Uani 1 1 d . . . . .
O1W O 0.5162(5) 0.4443(5) 0.7013(5) 0.0690(18) Uani 1 1 d . . . . .
H1WA H 0.468420 0.452276 0.713119 0.103 Uiso 1 1 d R . . . .
H1WB H 0.517350 0.392236 0.705149 0.103 Uiso 1 1 d R . . . .
N1 N 1.0155(3) 0.8518(3) 0.6976(3) 0.0196(9) Uani 1 1 d . . . . .
N2 N 0.1935(4) 0.4563(4) 0.6702(3) 0.0290(11) Uani 1 1 d . . . . .
C1 C 0.8905(4) 0.7919(4) 0.9344(4) 0.0256(12) Uani 1 1 d . . . . .
C2 C 0.9725(2) 0.8469(2) 0.9099(2) 0.0212(10) Uani 1 1 d . . . . .
C3 C 1.0588(2) 0.9264(2) 0.98076(16) 0.0219(11) Uani 1 1 d G . . . .
H3 H 1.068004 0.942512 1.044416 0.026 Uiso 1 1 calc R . . . .
C4 C 1.1317(2) 0.9825(2) 0.95843(19) 0.0210(10) Uani 1 1 d G . . . .
C5 C 1.1182(2) 0.9589(2) 0.8653(2) 0.0202(10) Uani 1 1 d G . . . .
H5 H 1.167984 0.997223 0.850025 0.024 Uiso 1 1 calc R . . . .
C6 C 1.0319(2) 0.8794(2) 0.79447(16) 0.0197(10) Uani 1 1 d G . . . .
C7 C 0.9590(2) 0.82335(19) 0.81680(19) 0.0203(10) Uani 1 1 d G . . . .
H7 H 0.900036 0.768980 0.768398 0.024 Uiso 1 1 calc R . . . .
C8 C 1.2213(4) 1.0708(4) 1.0338(4) 0.0241(11) Uani 1 1 d . . . . .
C9 C 1.0122(4) 0.7572(4) 0.6594(4) 0.0200(10) Uani 1 1 d . . . . .
H9A H 0.971401 0.734290 0.588832 0.024 Uiso 1 1 calc R . . . .
H9B H 0.974299 0.713171 0.683365 0.024 Uiso 1 1 calc R . . . .
C10 C 1.1215(2) 0.7556(3) 0.6869(2) 0.0229(11) Uani 1 1 d . . . . .
C11 C 1.1562(3) 0.7467(3) 0.61785(19) 0.0301(12) Uani 1 1 d G . . . .
H11 H 1.110562 0.737654 0.553629 0.036 Uiso 1 1 calc R . . . .
C12 C 1.2578(3) 0.7509(3) 0.6428(3) 0.0357(14) Uani 1 1 d G . . . .
H12 H 1.281585 0.744810 0.595639 0.043 Uiso 1 1 calc R . . . .
C13 C 1.3246(2) 0.7641(3) 0.7368(3) 0.0363(15) Uani 1 1 d G . . . .
C14 C 1.2899(3) 0.7730(3) 0.8058(2) 0.0398(15) Uani 1 1 d G . . . .
H14 H 1.335541 0.782049 0.869988 0.048 Uiso 1 1 calc R . . . .
C15 C 1.1883(3) 0.7688(3) 0.7808(2) 0.0345(14) Uani 1 1 d G . . . .
H15 H 1.164518 0.774893 0.827980 0.041 Uiso 1 1 calc R . . . .
C16 C 1.4365(6) 0.7713(5) 0.7641(7) 0.0494(19) Uani 1 1 d . . . . .
C17 C 1.0740(4) 0.9235(4) 0.6697(3) 0.0252(12) Uani 1 1 d D . . . .
H17A H 1.148162 0.929507 0.695441 0.030 Uiso 0.5 1 calc R . P C 1
H17B H 1.074920 0.984846 0.699294 0.030 Uiso 0.5 1 calc R . P C 1
H17C H 1.146874 0.926778 0.690659 0.030 Uiso 0.5 1 calc R . P D 2
H17D H 1.078554 0.985849 0.701349 0.030 Uiso 0.5 1 calc R . P D 2
C18 C 1.0287(9) 0.902(3) 0.5631(5) 0.0255(13) Uani 0.5 1 d D U P A 1
C19 C 0.9220(8) 0.881(2) 0.5093(6) 0.030(2) Uani 0.5 1 d DG U P A 1
H19 H 0.878384 0.881077 0.539836 0.036 Uiso 0.5 1 calc R . P A 1
C20 C 0.8790(8) 0.8605(19) 0.4108(5) 0.030(3) Uani 0.5 1 d DG U P A 1
H20 H 0.805992 0.846099 0.373965 0.036 Uiso 0.5 1 calc R . P A 1
C21 C 0.9427(9) 0.861(2) 0.3660(4) 0.028(2) Uani 0.5 1 d DG U P A 1
C22 C 1.0495(9) 0.882(2) 0.4199(5) 0.033(2) Uani 0.5 1 d DG U P A 1
H22 H 1.093088 0.882263 0.389307 0.039 Uiso 0.5 1 calc R . P A 1
C23 C 1.0925(9) 0.903(3) 0.5184(6) 0.030(2) Uani 0.5 1 d DG U P A 1
H23 H 1.165482 0.917242 0.555178 0.036 Uiso 0.5 1 calc R . P A 1
C24 C 0.8936(10) 0.8283(8) 0.2591(5) 0.033(3) Uani 0.5 1 d D U P A 1
C18' C 1.0190(8) 0.899(3) 0.5623(5) 0.0255(13) Uani 0.5 1 d D . P A 2
C19' C 0.9099(8) 0.870(2) 0.5137(6) 0.030(2) Uani 0.5 1 d DG . P A 2
H19' H 0.869857 0.866490 0.548020 0.036 Uiso 0.5 1 calc R . P A 2
C20' C 0.8594(7) 0.8473(19) 0.4149(5) 0.030(3) Uani 0.5 1 d DG . P A 2
H20' H 0.784845 0.827497 0.381637 0.036 Uiso 0.5 1 calc R . P A 2
C21' C 0.9180(8) 0.8531(19) 0.3646(4) 0.028(2) Uani 0.5 1 d DG . P A 2
C22' C 1.0270(9) 0.882(2) 0.4132(5) 0.033(2) Uani 0.5 1 d DG . P A 2
H22' H 1.067075 0.886126 0.378880 0.039 Uiso 0.5 1 calc R . P A 2
C23' C 1.0775(8) 0.905(3) 0.5120(6) 0.030(2) Uani 0.5 1 d DG . P A 2
H23' H 1.152090 0.925118 0.545262 0.036 Uiso 0.5 1 calc R . P A 2
C24' C 0.8646(9) 0.8263(8) 0.2579(5) 0.033(3) Uani 0.5 1 d D . P A 2
C25 C 0.5592(4) 0.6424(4) 0.9240(4) 0.0233(11) Uani 1 1 d . . . . .
C26 C 0.44653(19) 0.5814(2) 0.8918(2) 0.0219(11) Uani 1 1 d . . . . .
C27 C 0.4175(2) 0.5536(3) 0.95837(17) 0.0254(11) Uani 1 1 d G . . . .
H27 H 0.467789 0.577432 1.024055 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3147(3) 0.4907(3) 0.9289(2) 0.0257(11) Uani 1 1 d G . . . .
C29 C 0.2411(2) 0.4558(2) 0.8328(2) 0.0265(12) Uani 1 1 d G . . . .
H29 H 0.170899 0.412868 0.812593 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2702(2) 0.4837(3) 0.76616(18) 0.0262(12) Uani 1 1 d G . . . .
C31 C 0.3729(2) 0.5465(2) 0.7957(2) 0.0232(11) Uani 1 1 d G . . . .
H31 H 0.392753 0.565533 0.750144 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2874(5) 0.4603(5) 1.0024(5) 0.0340(14) Uani 1 1 d . . . . .
C33 C 0.0895(4) 0.3837(4) 0.6355(4) 0.0328(14) Uani 1 1 d D . . . .
H33A H 0.097096 0.330411 0.657452 0.039 Uiso 0.5 1 calc R . P E 1
H33B H 0.054655 0.360257 0.564744 0.039 Uiso 0.5 1 calc R . P E 1
H33C H 0.099003 0.333221 0.661881 0.039 Uiso 0.5 1 calc R . P F 2
H33D H 0.059588 0.356502 0.565281 0.039 Uiso 0.5 1 calc R . P F 2
C34 C 0.0191(11) 0.4165(6) 0.6684(18) 0.0237(19) Uani 0.5 1 d D U P B 1
C35 C -0.0761(11) 0.3498(5) 0.6527(18) 0.037(2) Uani 0.5 1 d DG U P B 1
H35 H -0.095671 0.284876 0.622318 0.045 Uiso 0.5 1 calc R . P B 1
C36 C -0.1427(9) 0.3782(6) 0.6815(14) 0.046(3) Uani 0.5 1 d DG U P B 1
H36 H -0.207725 0.332597 0.670820 0.055 Uiso 0.5 1 calc R . P B 1
C37 C -0.1141(7) 0.4732(6) 0.7260(10) 0.032(3) Uani 0.5 1 d DG U P B 1
C38 C -0.0189(7) 0.5398(5) 0.7417(11) 0.032(3) Uani 0.5 1 d DG U P B 1
H38 H 0.000654 0.604734 0.772090 0.039 Uiso 0.5 1 calc R . P B 1
C39 C 0.0477(9) 0.5115(5) 0.7129(14) 0.030(2) Uani 0.5 1 d DG U P B 1
H39 H 0.112710 0.557014 0.723590 0.036 Uiso 0.5 1 calc R . P B 1
C40 C -0.1843(7) 0.5026(7) 0.7613(6) 0.042(3) Uani 0.5 1 d D U P B 1
C34' C 0.0073(11) 0.4068(6) 0.6551(18) 0.0237(19) Uani 0.5 1 d D . P B 2
C35' C -0.0828(11) 0.3327(5) 0.6388(18) 0.037(2) Uani 0.5 1 d DG . P B 2
H35' H -0.093755 0.269515 0.611004 0.045 Uiso 0.5 1 calc R . P B 2
C36' C -0.1569(9) 0.3510(6) 0.6632(14) 0.046(3) Uani 0.5 1 d DG . P B 2
H36' H -0.218512 0.300304 0.652087 0.055 Uiso 0.5 1 calc R . P B 2
C37' C -0.1409(7) 0.4434(6) 0.7039(10) 0.032(3) Uani 0.5 1 d DG . P B 2
C38' C -0.0509(7) 0.5175(5) 0.7202(11) 0.032(3) Uani 0.5 1 d DG . P B 2
H38' H -0.039927 0.580661 0.748015 0.039 Uiso 0.5 1 calc R . P B 2
C39' C 0.0233(9) 0.4992(5) 0.6958(14) 0.030(2) Uani 0.5 1 d DG . P B 2
H39' H 0.084832 0.549874 0.706932 0.036 Uiso 0.5 1 calc R . P B 2
C40' C -0.2217(7) 0.4614(7) 0.7301(6) 0.042(3) Uani 0.5 1 d D . P B 2
C41 C 0.2166(5) 0.5025(4) 0.6055(4) 0.0301(13) Uani 1 1 d . . . . .
H41A H 0.265344 0.569186 0.643134 0.036 Uiso 1 1 calc R . . . .
H41B H 0.149966 0.501907 0.558604 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2660(3) 0.4587(2) 0.5501(3) 0.0266(12) Uani 1 1 d . . . . .
C43 C 0.2513(3) 0.3648(2) 0.5332(3) 0.0306(13) Uani 1 1 d G . . . .
H43 H 0.219538 0.328984 0.563738 0.037 Uiso 1 1 calc R . . . .
C44 C 0.2830(3) 0.3231(2) 0.4714(3) 0.0302(12) Uani 1 1 d G . . . .
H44 H 0.272967 0.258926 0.459829 0.036 Uiso 1 1 calc R . . . .
C45 C 0.3295(3) 0.3755(3) 0.4267(3) 0.0270(12) Uani 1 1 d G . . . .
C46 C 0.3442(4) 0.4695(2) 0.4437(3) 0.0418(16) Uani 1 1 d G . . . .
H46 H 0.375916 0.505236 0.413103 0.050 Uiso 1 1 calc R . . . .
C47 C 0.3124(4) 0.5111(2) 0.5054(3) 0.0406(16) Uani 1 1 d G . . . .
H47 H 0.322489 0.575297 0.517012 0.049 Uiso 1 1 calc R . . . .
C48 C 0.3516(4) 0.3281(5) 0.3507(4) 0.0278(13) Uani 1 1 d . . . . .
Na1 Na 0.5042(4) 0.8068(3) 0.2843(4) 0.0677(12) Uani 0.5 1 d . U P G 1
Na2 Na 0.6011(5) 0.9823(4) 0.6326(4) 0.1173(18) Uani 1 1 d . U . . .
Na3 Na 0.6491(4) 1.1695(4) 0.8297(4) 0.0891(16) Uani 0.5 1 d . U P H 3
O17 O 0.6491(4) 1.1695(4) 0.8297(4) 0.0891(16) Uani 0.5 1 d . . P I 1
O18 O 0.5042(4) 0.8068(3) 0.2843(4) 0.0677(12) Uani 0.5 1 d . U P J 2
O14 O 0.717(2) 1.0591(18) 0.8063(12) 0.375(17) Uani 1 1 d . U . . .
O0AA O 0.5973(12) 0.6900(10) 0.2356(9) 0.168(5) Uani 1 1 d . U . . .
O2AA O 0.3738(19) 0.889(2) 0.2867(13) 0.331(14) Uani 1 1 d . U . . .
O5AA O 0.4713(19) 0.8090(11) 0.5490(14) 0.255(8) Uani 1 1 d . U . . .
O4AA O 0.603(2) 0.894(2) 0.4223(19) 0.402(16) Uani 1 1 d . U . . .
O1AA O 0.428(3) 0.7162(19) 0.1511(16) 0.43(2) Uani 1 1 d . U . . .
O3AA O 0.4462(19) 0.7177(18) 0.383(2) 0.335(12) Uani 1 1 d . U . . .
O6AA O 0.7411(19) 0.9136(11) 0.6274(19) 0.272(9) Uani 1 1 d . 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
Cd1 O1 2.553(4) . ?
Cd1 O3 2.276(4) 2_777 ?
Cd1 O5 2.476(6) 1_455 ?
Cd1 O6 2.341(5) 1_455 ?
Cd1 O9 2.305(4) . ?
Cd1 O15 2.380(4) 2_666 ?
Cd1 O16 2.476(5) 2_666 ?
Cd1 C16 2.760(7) 1_455 ?
Cd2 O1 2.409(4) . ?
Cd2 O9 2.345(4) . ?
Cd2 O11 2.253(4) 2_667 ?
Cd2 O13 2.341(12) 1_655 ?
Cd2 O8AA 2.438(15) 1_655 ?
Cd2 O13' 2.134(12) 1_655 ?
Cd2 O16 2.362(5) 2_666 ?
Cd2 O1W 2.496(6) . ?
Cd3 O2 2.212(4) . ?
Cd3 O4 2.309(4) 2_777 ?
Cd3 O7 2.40(2) 1_556 ?
Cd3 O8 2.298(18) 1_556 ?
Cd3 O7' 2.29(2) 1_556 ?
Cd3 O8' 2.506(18) 1_556 ?
Cd3 O10 2.230(4) . ?
Cd3 O12 2.314(5) 2_667 ?
O1 C1 1.260(7) . ?
O2 C1 1.257(7) . ?
O3 C8 1.262(7) . ?
O4 C8 1.261(7) . ?
O5 C16 1.262(10) . ?
O6 C16 1.252(10) . ?
O7 C24 1.232(9) . ?
O8 C24 1.243(9) . ?
O7' C24' 1.249(9) . ?
O8' C24' 1.231(9) . ?
O9 C25 1.283(7) . ?
O10 C25 1.246(7) . ?
O11 C32 1.269(8) . ?
O12 C32 1.258(8) . ?
O13 C40 1.251(9) . ?
O8AA C40 1.254(9) . ?
O13' C40' 1.248(9) . ?
O14' C40' 1.257(9) . ?
O15 C48 1.261(8) . ?
O16 C48 1.264(7) . ?
N1 C6 1.435(5) . ?
N1 C9 1.483(7) . ?
N1 C17 1.462(7) . ?
N2 C30 1.412(5) . ?
N2 C33 1.445(7) . ?
N2 C41 1.458(8) . ?
C1 C2 1.504(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.497(6) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C9 C10 1.528(6) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.518(8) . ?
C14 C15 1.3900 . ?
C17 C18 1.508(6) . ?
C17 C18' 1.513(6) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C24 1.497(6) . ?
C22 C23 1.3900 . ?
C18' C19' 1.3900 . ?
C18' C23' 1.3900 . ?
C19' C20' 1.3900 . ?
C20' C21' 1.3900 . ?
C21' C22' 1.3900 . ?
C21' C24' 1.498(6) . ?
C22' C23' 1.3900 . ?
C25 C26 1.490(5) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32 1.497(6) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C33 C34 1.512(6) . ?
C33 C34' 1.499(6) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.508(6) . ?
C38 C39 1.3900 . ?
C34' C35' 1.3900 . ?
C34' C39' 1.3900 . ?
C35' C36' 1.3900 . ?
C36' C37' 1.3900 . ?
C37' C38' 1.3900 . ?
C37' C40' 1.499(6) . ?
C38' C39' 1.3900 . ?
C41 C42 1.542(6) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.506(6) . ?
C46 C47 1.3900 . ?
Na1 O0AA 2.781(17) . ?
Na1 O2AA 2.64(2) . ?
Na1 O4AA 2.04(2) . ?
Na1 O1AA 1.992(19) . ?
Na1 O3AA 2.53(2) . ?
Na2 Na3 3.578(9) . ?
Na2 O14 2.465(17) . ?
Na2 O2AA 2.04(3) 2_676 ?
Na2 O5AA 2.562(18) . ?
Na2 O6AA 2.642(19) . ?
Na3 O14 2.297(19) . ?
Na3 O2AA 1.773(19) 2_676 ?
Na3 O1AA 2.44(2) 2_676 ?
O17 O2AA 1.773(19) 2_676 ?

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 Cd1 C16 163.2(2) . 1_455 ?
O3 Cd1 O1 82.45(15) 2_777 . ?
O3 Cd1 O5 93.25(18) 2_777 1_455 ?
O3 Cd1 O6 114.34(19) 2_777 1_455 ?
O3 Cd1 O9 131.26(15) 2_777 . ?
O3 Cd1 O15 92.15(16) 2_777 2_666 ?
O3 Cd1 O16 137.74(15) 2_777 2_666 ?
O3 Cd1 C16 105.96(19) 2_777 1_455 ?
O5 Cd1 O1 140.59(18) 1_455 . ?
O5 Cd1 O16 128.54(17) 1_455 2_666 ?
O5 Cd1 C16 27.2(2) 1_455 1_455 ?
O6 Cd1 O1 159.49(18) 1_455 . ?
O6 Cd1 O5 54.0(2) 1_455 1_455 ?
O6 Cd1 O15 86.76(19) 1_455 2_666 ?
O6 Cd1 O16 90.30(18) 1_455 2_666 ?
O6 Cd1 C16 26.8(2) 1_455 1_455 ?
O9 Cd1 O1 74.71(13) . . ?
O9 Cd1 O5 79.35(18) . 1_455 ?
O9 Cd1 O6 99.88(18) . 1_455 ?
O9 Cd1 O15 124.69(15) . 2_666 ?
O9 Cd1 O16 71.23(14) . 2_666 ?
O9 Cd1 C16 89.0(2) . 1_455 ?
O15 Cd1 O1 80.66(15) 2_666 . ?
O15 Cd1 O5 138.75(19) 2_666 1_455 ?
O15 Cd1 O16 53.76(16) 2_666 2_666 ?
O15 Cd1 C16 113.0(2) 2_666 1_455 ?
O16 Cd1 O1 69.20(14) 2_666 . ?
O16 Cd1 C16 110.03(19) 2_666 1_455 ?
O1 Cd2 O8AA 124.0(3) . 1_655 ?
O1 Cd2 O1W 143.5(2) . . ?
O9 Cd2 O1 76.81(14) . . ?
O9 Cd2 O8AA 157.8(3) . 1_655 ?
O9 Cd2 O16 72.62(14) . 2_666 ?
O9 Cd2 O1W 84.81(19) . . ?
O11 Cd2 O1 129.01(16) 2_667 . ?
O11 Cd2 O9 83.08(16) 2_667 . ?
O11 Cd2 O13 117.3(4) 2_667 1_655 ?
O11 Cd2 O8AA 87.5(4) 2_667 1_655 ?
O11 Cd2 O16 142.11(16) 2_667 2_666 ?
O11 Cd2 O1W 78.4(2) 2_667 . ?
O13 Cd2 O1 71.2(3) 1_655 . ?
O13 Cd2 O9 148.0(3) 1_655 . ?
O13 Cd2 O8AA 53.5(3) 1_655 1_655 ?
O13 Cd2 O16 97.9(4) 1_655 2_666 ?
O13 Cd2 O1W 121.7(3) 1_655 . ?
O8AA Cd2 O1W 73.6(3) 1_655 . ?
O13' Cd2 O1 87.6(3) 1_655 . ?
O13' Cd2 O9 163.5(4) 1_655 . ?
O13' Cd2 O1W 105.2(4) 1_655 . ?
O16 Cd2 O1 73.54(15) 2_666 . ?
O16 Cd2 O8AA 104.2(4) 2_666 1_655 ?
O16 Cd2 O1W 71.0(2) 2_666 . ?
O2 Cd3 O4 84.17(16) . 2_777 ?
O2 Cd3 O7 79.8(4) . 1_556 ?
O2 Cd3 O8 126.9(3) . 1_556 ?
O2 Cd3 O7' 85.3(4) . 1_556 ?
O2 Cd3 O8' 138.0(3) . 1_556 ?
O2 Cd3 O10 146.10(15) . . ?
O2 Cd3 O12 85.60(16) . 2_667 ?
O4 Cd3 O7 125.1(5) 2_777 1_556 ?
O4 Cd3 O8' 104.6(4) 2_777 1_556 ?
O4 Cd3 O12 140.15(17) 2_777 2_667 ?
O7 Cd3 O8' 61.3(5) 1_556 1_556 ?
O8 Cd3 O4 101.7(4) 1_556 2_777 ?
O8 Cd3 O7 53.4(3) 1_556 1_556 ?
O8 Cd3 O8' 11.8(5) 1_556 1_556 ?
O8 Cd3 O12 115.1(5) 1_556 2_667 ?
O10 Cd3 O4 82.93(15) . 2_777 ?
O10 Cd3 O7 132.5(4) . 1_556 ?
O10 Cd3 O8 86.5(3) . 1_556 ?
O10 Cd3 O7' 128.6(4) . 1_556 ?
O10 Cd3 O8' 75.7(3) . 1_556 ?
O10 Cd3 O12 84.52(16) . 2_667 ?
O12 Cd3 O7 90.5(4) 2_667 1_556 ?
O12 Cd3 O8' 108.6(4) 2_667 1_556 ?
Cd2 O1 Cd1 89.44(12) . . ?
C1 O1 Cd1 128.9(4) . . ?
C1 O1 Cd2 134.0(4) . . ?
C1 O2 Cd3 116.9(3) . . ?
C8 O3 Cd1 102.0(4) . 2_777 ?
C8 O4 Cd3 132.3(4) . 2_777 ?
C16 O5 Cd1 89.0(5) . 1_655 ?
C16 O6 Cd1 95.6(5) . 1_655 ?
C24 O7 Cd3 92.6(11) . 1_554 ?
C24 O8 Cd3 97.0(10) . 1_554 ?
Cd1 O9 Cd2 97.37(13) . . ?
C25 O9 Cd1 128.7(4) . . ?
C25 O9 Cd2 129.4(4) . . ?
C25 O10 Cd3 118.6(4) . . ?
C32 O11 Cd2 107.7(4) . 2_667 ?
C32 O12 Cd3 123.9(4) . 2_667 ?
C40 O13 Cd2 96.3(7) . 1_455 ?
C40 O8AA Cd2 91.6(8) . 1_455 ?
C48 O15 Cd1 94.7(4) . 2_666 ?
Cd2 O16 Cd1 92.38(14) 2_666 2_666 ?
C48 O16 Cd1 90.2(4) . 2_666 ?
C48 O16 Cd2 132.8(4) . 2_666 ?
C6 N1 C9 116.0(4) . . ?
C6 N1 C17 116.7(4) . . ?
C17 N1 C9 113.2(4) . . ?
C30 N2 C33 120.2(5) . . ?
C30 N2 C41 120.8(4) . . ?
C33 N2 C41 119.0(5) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 O1 124.7(5) . . ?
O2 C1 C2 115.9(4) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 121.0(3) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C8 119.8(3) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 120.2(3) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 N1 121.9(3) . . ?
C5 C6 C7 120.0 . . ?
C7 C6 N1 118.1(3) . . ?
C6 C7 C2 120.0 . . ?
O3 C8 C4 118.6(5) . . ?
O4 C8 O3 122.0(5) . . ?
O4 C8 C4 119.4(4) . . ?
N1 C9 C10 113.7(4) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 C9 120.7(3) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 119.7(4) . . ?
C14 C13 C16 120.2(4) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
O5 C16 Cd1 63.8(4) . 1_655 ?
O5 C16 C13 119.3(7) . . ?
O6 C16 Cd1 57.6(4) . 1_655 ?
O6 C16 O5 121.3(7) . . ?
O6 C16 C13 119.4(7) . . ?
C13 C16 Cd1 175.1(5) . 1_655 ?
N1 C17 C18 113.9(14) . . ?
N1 C17 C18' 110.0(13) . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 C17 120.5(5) . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C24 119.5(5) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 120.1(5) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C18 120.0 . . ?
O7 C24 Cd3 60.7(10) . 1_554 ?
O7 C24 O8 117.0(14) . . ?
O7 C24 C21 122.9(12) . . ?
O8 C24 Cd3 56.3(9) . 1_554 ?
O8 C24 C21 120.1(11) . . ?
C21 C24 Cd3 175.9(6) . 1_554 ?
C19' C18' C17 120.1(5) . . ?
C19' C18' C23' 120.0 . . ?
C23' C18' C17 119.9(5) . . ?
C20' C19' C18' 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C20' C21' C24' 120.7(5) . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' C24' 119.3(5) . . ?
C21' C22' C23' 120.0 . . ?
C22' C23' C18' 120.0 . . ?
O7' C24' C21' 118.0(12) . . ?
O8' C24' O7' 120.8(14) . . ?
O8' C24' C21' 121.2(11) . . ?
O9 C25 C26 118.2(4) . . ?
O10 C25 O9 123.9(5) . . ?
O10 C25 C26 117.9(4) . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C25 121.0(3) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C32 118.4(3) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C32 121.6(4) . . ?
C28 C29 C30 120.0 . . ?
C29 C30 N2 120.3(3) . . ?
C29 C30 C31 120.0 . . ?
C31 C30 N2 119.3(3) . . ?
C30 C31 C26 120.0 . . ?
O11 C32 C28 117.8(5) . . ?
O12 C32 O11 122.2(6) . . ?
O12 C32 C28 120.0(6) . . ?
N2 C33 C34 113.7(5) . . ?
N2 C33 C34' 120.3(5) . . ?
C35 C34 C33 118.9(5) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C33 121.1(5) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C40 119.5(5) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 120.4(5) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C34 120.0 . . ?
O13 C40 O8AA 118.4(10) . . ?
O13 C40 C37 118.7(8) . . ?
O8AA C40 C37 122.9(9) . . ?
C35' C34' C33 118.2(5) . . ?
C35' C34' C39' 120.0 . . ?
C39' C34' C33 121.6(5) . . ?
C34' C35' C36' 120.0 . . ?
C37' C36' C35' 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C36' C37' C40' 119.1(5) . . ?
C38' C37' C40' 120.9(5) . . ?
C37' C38' C39' 120.0 . . ?
C38' C39' C34' 120.0 . . ?
O13' C40' O14' 122.6(10) . . ?
O13' C40' C37' 117.1(8) . . ?
O14' C40' C37' 120.3(9) . . ?
N2 C41 C42 115.7(5) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 C47 120.0 . . ?
C47 C42 C41 118.3(3) . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 120.2(3) . . ?
C46 C45 C48 119.3(3) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C42 120.0 . . ?
O15 C48 O16 120.9(5) . . ?
O15 C48 C45 120.1(5) . . ?
O16 C48 C45 119.0(5) . . ?
O2AA Na1 O0AA 165.0(6) . . ?
O4AA Na1 O0AA 108.1(10) . . ?
O4AA Na1 O2AA 86.8(10) . . ?
O4AA Na1 O3AA 75.7(12) . . ?
O1AA Na1 O0AA 62.8(9) . . ?
O1AA Na1 O2AA 102.3(9) . . ?
O1AA Na1 O4AA 170.7(13) . . ?
O1AA Na1 O3AA 105.9(13) . . ?
O3AA Na1 O0AA 94.0(7) . . ?
O3AA Na1 O2AA 87.8(10) . . ?
O14 Na2 Na3 39.5(4) . . ?
O14 Na2 O5AA 125.5(9) . . ?
O14 Na2 O6AA 87.4(8) . . ?
O2AA Na2 Na3 18.8(8) 2_676 . ?
O2AA Na2 O14 53.9(8) 2_676 . ?
O2AA Na2 O5AA 144.5(10) 2_676 . ?
O2AA Na2 O6AA 128.9(9) 2_676 . ?
O5AA Na2 Na3 134.4(6) . . ?
O5AA Na2 O6AA 83.3(8) . . ?
O6AA Na2 Na3 124.5(6) . . ?
O14 Na3 Na2 43.1(4) . . ?
O14 Na3 O1AA 178.0(7) . 2_676 ?
O2AA Na3 Na2 21.7(11) 2_676 . ?
O2AA Na3 O14 59.7(10) 2_676 . ?
O2AA Na3 O1AA 118.5(11) 2_676 2_676 ?
O1AA Na3 Na2 134.9(6) 2_676 . ?
O2AA O17 Na1 73.9(8) 2_676 2_676 ?
Na3 O14 Na2 97.3(6) . . ?
Na2 O2AA Na1 131.9(11) 2_676 . ?
Na1 O1AA Na3 68.3(6) . 2_676 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.436 -0.936 -0.121 526.7 171.3 ?

_platon_squeeze_details          
'Two Na and 10.5 water per formula unit were squeezed.'
_olex2_submission_special_instructions 'No special instructions were received'
