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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_Revcdbtecobtz
_database_code_depnum_ccdc_archive 'CCDC 1471709'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_audit_creation_date             2016-06-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C136 H120 Cd8 N48 O40), 3.5(H2 O)'
_chemical_formula_sum            'C34 H37 Cd2 N12 O13.50'
_chemical_formula_weight         1054.56
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                   27.108(8)
_cell_length_b                   10.673(2)
_cell_length_c                   16.641(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.241(8)
_cell_angle_gamma                90
_cell_volume                     4667(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21031
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3605
_reflns_number_total             4237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+26.6312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H5A-O5
 0.9 with sigma of 0.02
 H5B-O5
 0.9 with sigma of 0.02
 H5A-H5B
 1.4 with sigma of 0.02
 H5A-Cd1
 2.6 with sigma of 0.02
 H6A-O6
 0.9 with sigma of 0.02
 H6B-O6
 0.9 with sigma of 0.02
 H6A-H6B
 1.5 with sigma of 0.02
 H7C-O7
 0.9 with sigma of 0.02
 H7D-O7
 0.9 with sigma of 0.02
 H7C-H7D
 1.4 with sigma of 0.02
 H8C-O8
 0.9 with sigma of 0.02
 H8D-O8
 0.9 with sigma of 0.02
 H8C-H8D
 1.4 with sigma of 0.02
 H6B-O3
 2.05 with sigma of 0.02
 H7C-O4
 2.05 with sigma of 0.02
 H8C-O6_$4
 2.2 with sigma of 0.02
 H8D-O7
 2.4 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7C(0.5) H7D(0.5) O8(0.25) H8C(0.25) H8D(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.28708(2) 0.79005(5) 0.16713(3) 0.0337(2) Uani 1 1 d D . . . .
O1 O 0.2295(2) 0.4136(5) 0.4575(3) 0.0404(14) Uani 1 1 d . . . . .
O2 O 0.2183(2) 0.5092(6) 0.3381(3) 0.0481(15) Uani 1 1 d . . . . .
O3 O 0.2707(2) 0.7900(6) 0.2943(3) 0.0455(15) Uani 1 1 d D . . . .
O4 O 0.3186(3) 0.6283(6) 0.3518(4) 0.0583(17) Uani 1 1 d D . . . .
O5 O 0.3025(2) 0.6134(6) 0.1007(4) 0.0460(15) Uani 1 1 d D . . . .
H5A H 0.305(3) 0.557(2) 0.1414(19) 0.055 Uiso 1 1 d DR . . . .
H5B H 0.2706(15) 0.603(8) 0.070(4) 0.055 Uiso 1 1 d DR . . . .
O6 O 0.1851(3) 0.9482(7) 0.2735(5) 0.067(2) Uani 1 1 d D . . . .
H6A H 0.196(3) 0.984(8) 0.232(5) 0.080 Uiso 1 1 d DR . . . .
H6B H 0.204(2) 0.882(7) 0.296(6) 0.080 Uiso 1 1 d DR . . . .
O7 O 0.4013(8) 0.553(2) 0.4873(14) 0.123(8) Uani 0.5 1 d D . P . .
H7C H 0.374(7) 0.60(2) 0.459(7) 0.148 Uiso 0.5 1 d DR . P . .
H7D H 0.402(10) 0.57(3) 0.540(3) 0.148 Uiso 0.5 1 d DR . P . .
O8 O 0.4030(8) 0.604(3) 0.6635(16) 0.059(8) Uani 0.25 1 d D . P . .
H8C H 0.384(2) 0.628(8) 0.699(4) 0.071 Uiso 0.25 1 d DR . P . .
H8D H 0.383(8) 0.62(3) 0.6138(17) 0.071 Uiso 0.25 1 d DR . P . .
N1 N 0.1227(3) 0.7168(8) 0.0607(5) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.1297(3) 0.6382(10) 0.1275(6) 0.073(3) Uani 1 1 d . . . . .
N3 N 0.2019(3) 0.7401(7) 0.1273(4) 0.0410(17) Uani 1 1 d . . . . .
N4 N -0.0658(3) 0.6938(8) -0.1610(5) 0.052(2) Uani 1 1 d . . . . .
N5 N -0.0528(4) 0.7879(9) -0.2054(7) 0.080(3) Uani 1 1 d . . . . .
N6 N -0.1277(3) 0.7109(7) -0.2711(5) 0.0435(17) Uani 1 1 d . . . . .
C1 C 0.0614(3) 0.6077(10) -0.0517(6) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.0111(4) 0.5770(11) -0.0901(6) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.0017(4) 0.4672(13) -0.1346(7) 0.076(3) Uani 1 1 d . . . . .
H3 H -0.0318 0.4451 -0.1592 0.091 Uiso 1 1 calc R . . . .
C4 C 0.0405(5) 0.3886(13) -0.1439(8) 0.082(4) Uani 1 1 d . . . . .
H4 H 0.0331 0.3149 -0.1743 0.099 Uiso 1 1 calc R . . . .
C5 C 0.0901(4) 0.4204(13) -0.1078(7) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.1166 0.3691 -0.1141 0.086 Uiso 1 1 calc R . . . .
C6 C 0.1002(4) 0.5299(11) -0.0617(7) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.1338 0.5514 -0.0371 0.078 Uiso 1 1 calc R . . . .
C7 C 0.0736(4) 0.7222(11) 0.0017(7) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.0729 0.7947 -0.0337 0.080 Uiso 1 1 calc R . . . .
H7B H 0.0475 0.7335 0.0316 0.080 Uiso 1 1 calc R . . . .
C8 C -0.0330(3) 0.6572(12) -0.0798(6) 0.063(3) Uani 1 1 d . . . . .
H8A H -0.0530 0.6111 -0.0488 0.076 Uiso 1 1 calc R . . . .
H8B H -0.0199 0.7319 -0.0485 0.076 Uiso 1 1 calc R . . . .
C9 C 0.1781(4) 0.6581(10) 0.1641(7) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.1944 0.6171 0.2127 0.070 Uiso 1 1 calc R . . . .
C10 C 0.1658(4) 0.7735(9) 0.0628(6) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.1703 0.8308 0.0231 0.062 Uiso 1 1 calc R . . . .
C11 C -0.0914(4) 0.7952(11) -0.2720(7) 0.064(3) Uani 1 1 d . . . . .
H11 H -0.0930 0.8526 -0.3146 0.076 Uiso 1 1 calc R . . . .
C12 C -0.1102(3) 0.6500(9) -0.2003(6) 0.051(2) Uani 1 1 d . . . . .
H12 H -0.1272 0.5851 -0.1812 0.061 Uiso 1 1 calc R . . . .
C13 C 0.2415(3) 0.6342(8) 0.4590(5) 0.0350(18) Uani 1 1 d . . . . .
C14 C 0.2664(3) 0.7305(7) 0.4275(5) 0.0310(17) Uani 1 1 d . . . . .
C15 C 0.2736(3) 0.8428(8) 0.4686(5) 0.0366(18) Uani 1 1 d . . . . .
H15 H 0.2895 0.9071 0.4468 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2291(3) 0.5126(7) 0.4151(5) 0.0335(17) Uani 1 1 d . . . . .
C17 C 0.2867(3) 0.7114(8) 0.3519(5) 0.0380(19) 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
Cd1 O1 2.405(5) 4 ?
Cd1 O2 2.344(6) 4 ?
Cd1 O3 2.266(6) . ?
Cd1 O5 2.275(6) . ?
Cd1 N3 2.304(7) . ?
Cd1 N6 2.287(7) 8_566 ?
O1 Cd1 2.405(5) 4_545 ?
O1 C16 1.269(9) . ?
O2 Cd1 2.344(6) 4_545 ?
O2 C16 1.244(9) . ?
O3 C17 1.268(10) . ?
O4 C17 1.241(10) . ?
O5 H5A 0.89(2) . ?
O5 H5B 0.89(2) . ?
O6 H6A 0.90(2) . ?
O6 H6B 0.900(19) . ?
O7 H7C 0.90(2) . ?
O7 H7D 0.90(2) . ?
O8 H8C 0.90(2) . ?
O8 H8D 0.90(2) . ?
N1 N2 1.367(11) . ?
N1 C7 1.447(12) . ?
N1 C10 1.308(12) . ?
N2 C9 1.319(12) . ?
N3 C9 1.324(12) . ?
N3 C10 1.311(12) . ?
N4 N5 1.344(13) . ?
N4 C8 1.476(12) . ?
N4 C12 1.306(11) . ?
N5 C11 1.326(14) . ?
N6 Cd1 2.287(7) 8_465 ?
N6 C11 1.335(12) . ?
N6 C12 1.326(11) . ?
C1 C2 1.395(13) . ?
C1 C6 1.382(15) . ?
C1 C7 1.499(15) . ?
C2 C3 1.376(16) . ?
C2 C8 1.513(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(16) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.401(11) . ?
C13 C15 1.386(11) 7_566 ?
C13 C16 1.486(11) . ?
C14 C15 1.371(11) . ?
C14 C17 1.504(11) . ?
C15 C13 1.386(11) 7_566 ?
C15 H15 0.9300 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 54.84(18) 4 4 ?
O3 Cd1 O1 140.1(2) . 4 ?
O3 Cd1 O2 90.6(2) . 4 ?
O3 Cd1 O5 123.7(2) . . ?
O3 Cd1 N3 81.7(2) . . ?
O3 Cd1 N6 89.3(2) . 8_566 ?
O5 Cd1 O1 93.1(2) . 4 ?
O5 Cd1 O2 145.7(2) . 4 ?
O5 Cd1 N3 87.6(2) . . ?
O5 Cd1 N6 85.9(2) . 8_566 ?
N3 Cd1 O1 85.2(2) . 4 ?
N3 Cd1 O2 99.9(2) . 4 ?
N6 Cd1 O1 110.2(2) 8_566 4 ?
N6 Cd1 O2 93.9(2) 8_566 4 ?
N6 Cd1 N3 163.6(3) 8_566 . ?
C16 O1 Cd1 90.2(4) . 4_545 ?
C16 O2 Cd1 93.7(5) . 4_545 ?
C17 O3 Cd1 126.7(5) . . ?
Cd1 O5 H5A 100.3(17) . . ?
Cd1 O5 H5B 97(6) . . ?
H5A O5 H5B 104(3) . . ?
H6A O6 H6B 112(3) . . ?
H7C O7 H7D 102(3) . . ?
H8C O8 H8D 103(3) . . ?
N2 N1 C7 119.8(8) . . ?
C10 N1 N2 108.5(8) . . ?
C10 N1 C7 131.6(9) . . ?
C9 N2 N1 101.6(8) . . ?
C9 N3 Cd1 126.0(6) . . ?
C10 N3 Cd1 131.8(6) . . ?
C10 N3 C9 102.0(8) . . ?
N5 N4 C8 121.4(8) . . ?
C12 N4 N5 109.0(8) . . ?
C12 N4 C8 129.6(9) . . ?
C11 N5 N4 104.1(8) . . ?
C11 N6 Cd1 131.5(6) . 8_465 ?
C12 N6 Cd1 119.9(6) . 8_465 ?
C12 N6 C11 103.7(8) . . ?
C2 C1 C7 120.8(10) . . ?
C6 C1 C2 119.4(10) . . ?
C6 C1 C7 119.8(9) . . ?
C1 C2 C8 121.7(10) . . ?
C3 C2 C1 118.5(10) . . ?
C3 C2 C8 119.7(9) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(11) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(11) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.3(10) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C7 C1 113.7(9) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N4 C8 C2 111.2(8) . . ?
N4 C8 H8A 109.4 . . ?
N4 C8 H8B 109.4 . . ?
C2 C8 H8A 109.4 . . ?
C2 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 N3 115.7(9) . . ?
N2 C9 H9 122.1 . . ?
N3 C9 H9 122.1 . . ?
N1 C10 N3 112.1(8) . . ?
N1 C10 H10 123.9 . . ?
N3 C10 H10 123.9 . . ?
N5 C11 N6 112.5(9) . . ?
N5 C11 H11 123.8 . . ?
N6 C11 H11 123.8 . . ?
N4 C12 N6 110.7(8) . . ?
N4 C12 H12 124.7 . . ?
N6 C12 H12 124.7 . . ?
C14 C13 C16 121.9(7) . . ?
C15 C13 C14 117.9(7) 7_566 . ?
C15 C13 C16 120.1(7) 7_566 . ?
C13 C14 C17 121.5(7) . . ?
C15 C14 C13 118.5(7) . . ?
C15 C14 C17 120.0(7) . . ?
C13 C15 H15 118.2 7_566 . ?
C14 C15 C13 123.6(7) . 7_566 ?
C14 C15 H15 118.2 . . ?
O1 C16 Cd1 62.0(4) . 4_545 ?
O1 C16 C13 119.0(7) . . ?
O2 C16 Cd1 59.2(4) . 4_545 ?
O2 C16 O1 121.0(7) . . ?
O2 C16 C13 120.0(7) . . ?
C13 C16 Cd1 176.1(6) . 4_545 ?
O3 C17 C14 114.6(7) . . ?
O4 C17 O3 125.5(8) . . ?
O4 C17 C14 119.8(7) . . ?

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
O5 H5A O6 0.89(2) 1.80(2) 2.694(10) 177(7) 4_545
O5 H5B O1 0.89(2) 1.94(5) 2.712(8) 143(8) 6_565
O6 H6A O4 0.90(2) 2.04(4) 2.820(9) 143(6) 4
O6 H6B O3 0.900(19) 2.05(2) 2.822(9) 143(4) .
O7 H7C O4 0.90(2) 2.05(2) 2.875(19) 150(6) .
O7 H7D O8 0.90(2) 2.07(4) 2.97(4) 178(8) .
O8 H8C O6 0.90(2) 2.20(2) 2.89(2) 133(4) 7_566
O8 H8D O7 0.90(2) 2.40(2) 2.97(4) 124(4) .


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
Cd1 O1 C16 O2 4.7(8) 4_545 . . . ?
Cd1 O1 C16 C13 -175.7(7) 4_545 . . . ?
Cd1 O2 C16 O1 -4.9(8) 4_545 . . . ?
Cd1 O2 C16 C13 175.6(6) 4_545 . . . ?
Cd1 O3 C17 O4 8.2(13) . . . . ?
Cd1 O3 C17 C14 -175.9(5) . . . . ?
Cd1 N3 C9 N2 -175.7(8) . . . . ?
Cd1 N3 C10 N1 175.7(7) . . . . ?
Cd1 N6 C11 N5 154.6(8) 8_465 . . . ?
Cd1 N6 C12 N4 -158.6(6) 8_465 . . . ?
N1 N2 C9 N3 -0.2(13) . . . . ?
N2 N1 C7 C1 -71.5(14) . . . . ?
N2 N1 C10 N3 -0.8(12) . . . . ?
N4 N5 C11 N6 0.2(14) . . . . ?
N5 N4 C8 C2 -79.3(13) . . . . ?
N5 N4 C12 N6 0.8(12) . . . . ?
C1 C2 C3 C4 -1.5(18) . . . . ?
C1 C2 C8 N4 126.1(10) . . . . ?
C2 C1 C6 C5 -1.3(16) . . . . ?
C2 C1 C7 N1 157.5(9) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C2 C8 N4 -57.3(14) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 -0.2(18) . . . . ?
C6 C1 C2 C3 2.1(15) . . . . ?
C6 C1 C2 C8 178.7(9) . . . . ?
C6 C1 C7 N1 -21.0(15) . . . . ?
C7 N1 N2 C9 178.8(10) . . . . ?
C7 N1 C10 N3 -178.7(10) . . . . ?
C7 C1 C2 C3 -176.4(11) . . . . ?
C7 C1 C2 C8 0.2(15) . . . . ?
C7 C1 C6 C5 177.2(11) . . . . ?
C8 N4 N5 C11 -178.3(10) . . . . ?
C8 N4 C12 N6 178.3(9) . . . . ?
C8 C2 C3 C4 -178.2(11) . . . . ?
C9 N3 C10 N1 0.6(12) . . . . ?
C10 N1 N2 C9 0.6(12) . . . . ?
C10 N1 C7 C1 106.2(13) . . . . ?
C10 N3 C9 N2 -0.2(13) . . . . ?
C11 N6 C12 N4 -0.6(12) . . . . ?
C12 N4 N5 C11 -0.6(13) . . . . ?
C12 N4 C8 C2 103.4(12) . . . . ?
C12 N6 C11 N5 0.2(13) . . . . ?
C13 C14 C15 C13 1.4(14) . . . 7_566 ?
C13 C14 C17 O3 125.0(8) . . . . ?
C13 C14 C17 O4 -58.9(11) . . . . ?
C14 C13 C16 O1 147.2(8) . . . . ?
C14 C13 C16 O2 -33.2(12) . . . . ?
C15 C13 C14 C15 -1.3(13) 7_566 . . . ?
C15 C13 C14 C17 176.6(7) 7_566 . . . ?
C15 C13 C16 O1 -35.7(11) 7_566 . . . ?
C15 C13 C16 O2 143.9(8) 7_566 . . . ?
C15 C14 C17 O3 -57.1(11) . . . . ?
C15 C14 C17 O4 119.0(9) . . . . ?
C16 C13 C14 C15 175.9(8) . . . . ?
C16 C13 C14 C17 -6.2(12) . . . . ?
C17 C14 C15 C13 -176.6(8) . . . 7_566 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
