# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1818523'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H85 Cd3 N13 O25'
_chemical_formula_sum            'C78 H85 Cd3 N13 O25'
_chemical_formula_weight         1941.78

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'y, x, z+1/2'
'x-y, -y, -z'
'-x, -x+y, z+1/2'
'y, x, -z'
'x-y, -y, z+1/2'
'-x, -x+y, -z'

_cell_length_a                   18.3047(6)
_cell_length_b                   18.3047(6)
_cell_length_c                   37.9711(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11018.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      2.7516
_cell_measurement_theta_max      29.2548

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             3952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42827
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6836
_reflns_number_gt                4412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6836
_refine_ls_number_parameters     347
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.22600(4) 0.88202(4) 0.87960(2) 0.0766(3) Uani 1 1 d . . . . .
C1 C 0.3206(5) 0.9389(7) 0.9396(3) 0.073(2) Uani 1 1 d . . . . .
C2 C 0.3769(5) 0.9709(5) 0.9713(2) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.3541(7) 1.0000 1.0000 0.063(3) Uani 1 2 d S T P . .
H3 H 0.3033 1.0000 1.0000 0.07(4) Uiso 1 2 calc R . P . .
C4 C 0.4512(6) 0.9699(6) 0.9715(2) 0.078(3) Uani 1 1 d . . . . .
H4 H 0.4663 0.9488 0.9522 0.08(3) Uiso 1 1 calc R . . . .
C5 C 0.5025(8) 1.0000 1.0000 0.093(5) Uani 1 2 d S T P . .
H5 H 0.5533 1.0000 1.0000 0.09(4) Uiso 1 2 calc R . P . .
C6 C 0.2767(8) 0.9509(8) 0.8160(2) 0.084(3) Uani 1 1 d . U . . .
C7 C 0.3135(7) 0.9999(7) 0.7819(3) 0.086(3) Uani 1 1 d . . . . .
C8 C 0.3865(11) 1.0840(9) 0.7807(4) 0.171(8) Uani 1 1 d . U . . .
H8 H 0.4093 1.1115 0.8018 0.15(5) Uiso 1 1 calc R . . . .
C9 C 0.4239(16) 1.1252(17) 0.7500 0.153(7) Uani 1 2 d S TU P . .
H9 H 0.4720 1.1784 0.7500 0.184 Uiso 1 2 calc R U P . .
C10 C 0.2808(10) 0.9596(9) 0.7500 0.079(4) Uani 1 2 d S T P . .
H10 H 0.2360 0.9043 0.7500 0.05(3) Uiso 1 2 calc R . P . .
C11 C 0.0301(8) 0.8181(8) 0.8674(4) 0.100(4) Uani 1 1 d . U . . .
H11 H 0.0312 0.7918 0.8466 0.06(2) Uiso 1 1 calc R . . . .
C12 C 0.0672(8) 0.8865(7) 0.9155(4) 0.106(4) Uani 1 1 d . . . . .
H12 H 0.1007 0.9175 0.9343 0.127 Uiso 1 1 calc R U . . .
C13 C -0.0122(9) 0.8592(8) 0.9129(4) 0.116(5) Uani 1 1 d . . . . .
H13 H -0.0454 0.8680 0.9289 0.08(3) Uiso 1 1 calc R . . . .
C14 C -0.1236(7) 0.7596(8) 0.8662(4) 0.110(4) Uani 1 1 d . . . . .
H14A H -0.1178 0.7451 0.8422 0.04(2) Uiso 1 1 calc R . . . .
H14B H -0.1537 0.7906 0.8656 0.10(3) Uiso 1 1 calc R . . . .
C15 C -0.1738(7) 0.6802(7) 0.8871(4) 0.097(4) Uani 1 1 d . . . . .
H15A H -0.1768 0.6936 0.9116 0.06(3) Uiso 1 1 calc R . . . .
H15B H -0.2307 0.6483 0.8779 0.16(6) Uiso 1 1 calc R . . . .
C16 C -0.1626(6) 0.5624(6) 0.9031(3) 0.079(3) Uani 1 1 d . . . . .
C17 C -0.2276(7) 0.5323(5) 0.9254(3) 0.082(3) Uani 1 1 d . . . . .
H17 H -0.2561 0.5622 0.9277 0.098 Uiso 1 1 calc R U . . .
C18 C -0.2557(6) 0.4603(6) 0.9451(3) 0.080(3) Uani 1 1 d . . . . .
C19 C -0.2124(6) 0.4172(6) 0.9436(3) 0.086(3) Uani 1 1 d . . . . .
C20 C -0.1466(6) 0.4458(6) 0.9206(3) 0.077(3) Uani 1 1 d . . . . .
H20 H -0.1175 0.4165 0.9185 0.06(2) Uiso 1 1 calc R . . . .
C21 C -0.1230(6) 0.5137(6) 0.9013(3) 0.078(3) Uani 1 1 d . . . . .
C22 C -0.2346(7) 0.3390(6) 0.9665(3) 0.094(3) Uani 1 1 d . . . . .
H22A H -0.2684 0.3377 0.9864 0.113 Uiso 1 1 calc R U . . .
H22B H -0.1830 0.3433 0.9756 0.113 Uiso 1 1 calc R U . . .
C23 C -0.0250(8) 0.4908(8) 0.8675(4) 0.103(4) Uani 1 1 d . . . . .
H23A H -0.0688 0.4388 0.8571 0.15(5) Uiso 1 1 calc R . . . .
H23B H -0.0037 0.4769 0.8883 0.10(3) Uiso 1 1 calc R . . . .
C24 C 0.0447(8) 0.5377(7) 0.8416(3) 0.105(4) Uani 1 1 d . . . . .
H24A H 0.0667 0.5020 0.8337 0.126 Uiso 1 1 calc R U . . .
H24B H 0.0232 0.5529 0.8212 0.126 Uiso 1 1 calc R U . . .
C25 C 0.1284(8) 0.6922(7) 0.8521(3) 0.098(3) Uani 1 1 d . . . . .
H25 H 0.1010 0.7065 0.8351 0.10(4) Uiso 1 1 calc R . . . .
C26 C 0.1670(9) 0.6185(9) 0.8847(4) 0.113(4) Uani 1 1 d . . . . .
H26 H 0.1706 0.5731 0.8937 0.14(5) Uiso 1 1 calc R . . . .
C27 C 0.2120(8) 0.6975(8) 0.8946(4) 0.106(4) Uani 1 1 d . . . . .
H27 H 0.2525 0.7182 0.9123 0.05(2) Uiso 1 1 calc R . . . .
N1 N 0.1875(6) 0.7461(6) 0.8732(2) 0.096(3) Uani 1 1 d . . . . .
N2 N 0.1133(6) 0.6151(5) 0.8582(3) 0.087(2) Uani 1 1 d . . . . .
N3 N 0.0956(7) 0.8638(6) 0.8867(3) 0.091(3) Uani 1 1 d . U . . .
N4 N -0.0396(6) 0.8134(6) 0.8812(3) 0.098(3) Uani 1 1 d . . . . .
O1 O 0.3322(4) 0.8973(5) 0.9168(2) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.2631(5) 0.9553(5) 0.9355(2) 0.102(2) Uani 1 1 d . . . . .
O3 O 0.3150(5) 0.9885(5) 0.8436(2) 0.103(2) Uani 1 1 d . . . . .
O4 O 0.2116(6) 0.8856(5) 0.81542(19) 0.132(3) Uani 1 1 d . U . . .
O5 O -0.1329(5) 0.6334(5) 0.8842(2) 0.090(2) Uani 1 1 d . . . . .
O6 O -0.0578(5) 0.5437(4) 0.8765(2) 0.091(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
Cd1 N1 2.235(10) . ?
Cd1 N3 2.255(10) . ?
Cd1 O3 2.268(8) . ?
Cd1 O1 2.304(7) . ?
Cd1 O2 2.418(7) . ?
Cd1 O4 2.456(7) . ?
Cd1 C6 2.668(10) . ?
Cd1 C1 2.732(10) . ?
C1 O1 1.237(12) . ?
C1 O2 1.241(11) . ?
C1 C2 1.501(13) . ?
C2 C3 1.368(10) . ?
C2 C4 1.369(12) . ?
C3 C2 1.368(10) 8_677 ?
C3 H3 0.9300 . ?
C4 C5 1.358(11) . ?
C4 H4 0.9300 . ?
C5 C4 1.358(11) 8_677 ?
C5 H5 0.9300 . ?
C6 O4 1.194(13) . ?
C6 O3 1.258(12) . ?
C6 C7 1.525(15) . ?
C7 C10 1.390(13) . ?
C7 C8 1.449(18) . ?
C8 C9 1.370(19) . ?
C8 H8 0.9300 . ?
C9 C8 1.370(19) 4_556 ?
C9 H9 0.9300 . ?
C10 C7 1.390(13) 4_556 ?
C10 H10 0.9300 . ?
C11 N3 1.291(14) . ?
C11 N4 1.343(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.283(16) . ?
C12 N3 1.361(15) . ?
C12 H12 0.9300 . ?
C13 N4 1.406(16) . ?
C13 H13 0.9300 . ?
C14 N4 1.464(15) . ?
C14 C15 1.500(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O5 1.395(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.334(14) . ?
C16 O5 1.338(12) . ?
C16 C21 1.406(14) . ?
C17 C18 1.374(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(14) . ?
C18 C22 1.556(14) 3_565 ?
C19 C20 1.362(14) . ?
C19 C22 1.547(14) . ?
C20 C21 1.315(13) . ?
C20 H20 0.9300 . ?
C21 O6 1.400(13) . ?
C22 C18 1.556(14) 5_455 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O6 1.412(14) . ?
C23 C24 1.495(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N2 1.485(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.311(14) . ?
C25 N2 1.316(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.311(19) . ?
C26 N2 1.386(16) . ?
C26 H26 0.9300 . ?
C27 N1 1.432(15) . ?
C27 H27 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
N1 Cd1 N3 97.3(4) . . ?
N1 Cd1 O3 125.6(3) . . ?
N3 Cd1 O3 116.8(3) . . ?
N1 Cd1 O1 88.8(3) . . ?
N3 Cd1 O1 135.3(3) . . ?
O3 Cd1 O1 93.8(3) . . ?
N1 Cd1 O2 123.9(3) . . ?
N3 Cd1 O2 87.7(3) . . ?
O3 Cd1 O2 99.8(3) . . ?
O1 Cd1 O2 53.8(2) . . ?
N1 Cd1 O4 86.7(3) . . ?
N3 Cd1 O4 90.1(3) . . ?
O3 Cd1 O4 54.5(3) . . ?
O1 Cd1 O4 134.5(3) . . ?
O2 Cd1 O4 149.3(3) . . ?
N1 Cd1 C6 105.6(4) . . ?
N3 Cd1 C6 105.7(3) . . ?
O3 Cd1 C6 28.1(3) . . ?
O1 Cd1 C6 115.2(3) . . ?
O2 Cd1 C6 126.7(4) . . ?
O4 Cd1 C6 26.5(3) . . ?
N1 Cd1 C1 107.6(3) . . ?
N3 Cd1 C1 112.3(3) . . ?
O3 Cd1 C1 97.4(3) . . ?
O1 Cd1 C1 26.7(3) . . ?
O2 Cd1 C1 27.0(3) . . ?
O4 Cd1 C1 150.8(3) . . ?
C6 Cd1 C1 124.7(3) . . ?
O1 C1 O2 119.2(9) . . ?
O1 C1 C2 120.3(9) . . ?
O2 C1 C2 120.4(10) . . ?
O1 C1 Cd1 57.0(5) . . ?
O2 C1 Cd1 62.3(5) . . ?
C2 C1 Cd1 176.7(7) . . ?
C3 C2 C4 120.0(9) . . ?
C3 C2 C1 120.5(8) . . ?
C4 C2 C1 119.4(8) . . ?
C2 C3 C2 119.9(11) . 8_677 ?
C2 C3 H3 120.0 . . ?
C2 C3 H3 120.0 8_677 . ?
C5 C4 C2 119.3(10) . . ?
C5 C4 H4 120.4 . . ?
C2 C4 H4 120.4 . . ?
C4 C5 C4 121.4(13) . 8_677 ?
C4 C5 H5 119.3 . . ?
C4 C5 H5 119.3 8_677 . ?
O4 C6 O3 124.5(10) . . ?
O4 C6 C7 120.0(9) . . ?
O3 C6 C7 115.1(11) . . ?
O4 C6 Cd1 66.8(6) . . ?
O3 C6 Cd1 58.0(5) . . ?
C7 C6 Cd1 173.1(9) . . ?
C10 C7 C8 117.3(11) . . ?
C10 C7 C6 118.7(11) . . ?
C8 C7 C6 123.7(11) . . ?
C9 C8 C7 123.7(16) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 C9 C8 116(2) . 4_556 ?
C8 C9 H9 121.8 . . ?
C8 C9 H9 121.8 4_556 . ?
C7 C10 C7 121.5(14) 4_556 . ?
C7 C10 H10 119.3 4_556 . ?
C7 C10 H10 119.3 . . ?
N3 C11 N4 111.4(12) . . ?
N3 C11 H11 124.3 . . ?
N4 C11 H11 124.3 . . ?
C13 C12 N3 110.5(12) . . ?
C13 C12 H12 124.8 . . ?
N3 C12 H12 124.8 . . ?
C12 C13 N4 107.2(12) . . ?
C12 C13 H13 126.4 . . ?
N4 C13 H13 126.4 . . ?
N4 C14 C15 112.0(10) . . ?
N4 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O5 C15 C14 107.2(10) . . ?
O5 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O5 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C17 C16 O5 125.9(9) . . ?
C17 C16 C21 113.8(10) . . ?
O5 C16 C21 120.2(10) . . ?
C16 C17 C18 124.9(9) . . ?
C16 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
C19 C18 C17 118.8(10) . . ?
C19 C18 C22 121.8(10) . 3_565 ?
C17 C18 C22 119.3(9) . 3_565 ?
C20 C19 C18 117.5(10) . . ?
C20 C19 C22 119.3(9) . . ?
C18 C19 C22 123.2(10) . . ?
C21 C20 C19 122.0(9) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 O6 124.0(9) . . ?
C20 C21 C16 122.9(10) . . ?
O6 C21 C16 113.1(9) . . ?
C19 C22 C18 111.6(8) . 5_455 ?
C19 C22 H22A 109.3 . . ?
C18 C22 H22A 109.3 5_455 . ?
C19 C22 H22B 109.3 . . ?
C18 C22 H22B 109.3 5_455 . ?
H22A C22 H22B 108.0 . . ?
O6 C23 C24 107.4(11) . . ?
O6 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O6 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N2 C24 C23 109.9(9) . . ?
N2 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N2 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N1 C25 N2 110.5(12) . . ?
N1 C25 H25 124.8 . . ?
N2 C25 H25 124.8 . . ?
C27 C26 N2 107.2(11) . . ?
C27 C26 H26 126.4 . . ?
N2 C26 H26 126.4 . . ?
C26 C27 N1 107.7(12) . . ?
C26 C27 H27 126.2 . . ?
N1 C27 H27 126.2 . . ?
C25 N1 C27 106.1(10) . . ?
C25 N1 Cd1 125.9(9) . . ?
C27 N1 Cd1 127.4(8) . . ?
C25 N2 C26 108.5(10) . . ?
C25 N2 C24 124.9(11) . . ?
C26 N2 C24 126.4(11) . . ?
C11 N3 C12 106.3(11) . . ?
C11 N3 Cd1 126.8(9) . . ?
C12 N3 Cd1 126.0(8) . . ?
C11 N4 C13 104.5(10) . . ?
C11 N4 C14 122.4(12) . . ?
C13 N4 C14 132.5(12) . . ?
C1 O1 Cd1 96.3(6) . . ?
C1 O2 Cd1 90.7(6) . . ?
C6 O3 Cd1 93.9(7) . . ?
C6 O4 Cd1 86.7(6) . . ?
C16 O5 C15 118.1(9) . . ?
C21 O6 C23 117.7(9) . . ?

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
O1 C1 C2 C3 -165.2(8) . . . . ?
O2 C1 C2 C3 16.3(13) . . . . ?
O1 C1 C2 C4 13.9(13) . . . . ?
O2 C1 C2 C4 -164.6(10) . . . . ?
C4 C2 C3 C2 0.9(6) . . . 8_677 ?
C1 C2 C3 C2 -180.0(9) . . . 8_677 ?
C3 C2 C4 C5 -1.8(12) . . . . ?
C1 C2 C4 C5 179.1(7) . . . . ?
C2 C4 C5 C4 0.9(6) . . . 8_677 ?
O4 C6 C7 C10 -13.9(17) . . . . ?
O3 C6 C7 C10 173.1(10) . . . . ?
O4 C6 C7 C8 172.4(15) . . . . ?
O3 C6 C7 C8 -0.6(18) . . . . ?
C10 C7 C8 C9 0(3) . . . . ?
C6 C7 C8 C9 174.3(18) . . . . ?
C7 C8 C9 C8 2(4) . . . 4_556 ?
C8 C7 C10 C7 -4(2) . . . 4_556 ?
C6 C7 C10 C7 -177.8(8) . . . 4_556 ?
N3 C12 C13 N4 1.8(15) . . . . ?
N4 C14 C15 O5 -65.1(14) . . . . ?
O5 C16 C17 C18 -178.1(9) . . . . ?
C21 C16 C17 C18 -0.3(14) . . . . ?
C16 C17 C18 C19 3.1(14) . . . . ?
C16 C17 C18 C22 -172.4(9) . . . 3_565 ?
C17 C18 C19 C20 -3.9(13) . . . . ?
C22 C18 C19 C20 171.5(9) 3_565 . . . ?
C17 C18 C19 C22 175.8(9) . . . . ?
C22 C18 C19 C22 -8.8(14) 3_565 . . . ?
C18 C19 C20 C21 2.1(14) . . . . ?
C22 C19 C20 C21 -177.6(9) . . . . ?
C19 C20 C21 O6 -177.6(9) . . . . ?
C19 C20 C21 C16 0.7(15) . . . . ?
C17 C16 C21 C20 -1.6(14) . . . . ?
O5 C16 C21 C20 176.3(9) . . . . ?
C17 C16 C21 O6 176.9(8) . . . . ?
O5 C16 C21 O6 -5.2(13) . . . . ?
C20 C19 C22 C18 -78.1(11) . . . 5_455 ?
C18 C19 C22 C18 102.3(11) . . . 5_455 ?
O6 C23 C24 N2 62.6(13) . . . . ?
N2 C26 C27 N1 -1.4(14) . . . . ?
N2 C25 N1 C27 0.3(13) . . . . ?
N2 C25 N1 Cd1 -171.0(7) . . . . ?
C26 C27 N1 C25 0.7(14) . . . . ?
C26 C27 N1 Cd1 171.9(8) . . . . ?
N1 C25 N2 C26 -1.2(14) . . . . ?
N1 C25 N2 C24 173.8(9) . . . . ?
C27 C26 N2 C25 1.6(14) . . . . ?
C27 C26 N2 C24 -173.3(10) . . . . ?
C23 C24 N2 C25 -105.0(13) . . . . ?
C23 C24 N2 C26 69.1(14) . . . . ?
N4 C11 N3 C12 3.3(14) . . . . ?
N4 C11 N3 Cd1 172.9(7) . . . . ?
C13 C12 N3 C11 -3.2(15) . . . . ?
C13 C12 N3 Cd1 -172.9(9) . . . . ?
N3 C11 N4 C13 -2.3(14) . . . . ?
N3 C11 N4 C14 -174.5(10) . . . . ?
C12 C13 N4 C11 0.2(15) . . . . ?
C12 C13 N4 C14 171.3(11) . . . . ?
C15 C14 N4 C11 102.6(14) . . . . ?
C15 C14 N4 C13 -67.3(16) . . . . ?
O2 C1 O1 Cd1 0.8(10) . . . . ?
C2 C1 O1 Cd1 -177.7(7) . . . . ?
O1 C1 O2 Cd1 -0.7(10) . . . . ?
C2 C1 O2 Cd1 177.8(7) . . . . ?
O4 C6 O3 Cd1 6.5(13) . . . . ?
C7 C6 O3 Cd1 179.2(8) . . . . ?
O3 C6 O4 Cd1 -6.0(12) . . . . ?
C7 C6 O4 Cd1 -178.3(9) . . . . ?
C17 C16 O5 C15 -1.6(15) . . . . ?
C21 C16 O5 C15 -179.3(10) . . . . ?
C14 C15 O5 C16 174.9(10) . . . . ?
C20 C21 O6 C23 10.9(15) . . . . ?
C16 C21 O6 C23 -167.6(9) . . . . ?
C24 C23 O6 C21 -178.4(9) . . . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.071


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.001 0.000 832 113 ' '
2 -0.019 -0.015 0.250 1552 223 ' '
3 -0.008 0.906 0.500 832 113 ' '
4 -0.020 -0.015 0.750 1552 222 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1818524'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H95 N15 O28 Zn3'
_chemical_formula_sum            'C84 H95 N15 O28 Zn3'
_chemical_formula_weight         1958.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'y, x, z+1/2'
'x-y, -y, -z'
'-x, -x+y, z+1/2'
'y, x, -z'
'x-y, -y, z+1/2'
'-x, -x+y, -z'

_cell_length_a                   19.4560(11)
_cell_length_b                   19.4560(11)
_cell_length_c                   37.381(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12254.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6131
_cell_measurement_theta_min      3.01666
_cell_measurement_theta_max      29.1980

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             4072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            43882
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7335
_reflns_number_gt                4208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1448P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7335
_refine_ls_number_parameters     361
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2403
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.14368(11) 0.28952(11) 0.11306(2) 0.1414(7) Uani 1 1 d . . . . .
C1 C 0.9687(9) 0.1905(9) 0.1204(3) 0.121(4) Uani 1 1 d . . . . .
H1 H 0.9697 0.2238 0.1385 0.145 Uiso 1 1 calc R U . . .
C2 C 1.0038(12) 0.1389(13) 0.0814(5) 0.187(8) Uani 1 1 d . . . . .
H2 H 1.0355 0.1267 0.0672 0.224 Uiso 1 1 calc R U . . .
C3 C 0.9293(14) 0.0998(11) 0.0806(4) 0.174(7) Uani 1 1 d . . . . .
H3 H 0.8978 0.0592 0.0648 0.209 Uiso 1 1 calc R U . . .
C4 C 0.8231(9) 0.1106(6) 0.1184(3) 0.133(4) Uani 1 1 d . . . . .
H4A H 0.8236 0.1335 0.1415 0.159 Uiso 1 1 calc R U . . .
H4B H 0.7904 0.0534 0.1204 0.159 Uiso 1 1 calc R U . . .
C5 C 0.7860(6) 0.1412(5) 0.0902(3) 0.112(3) Uani 1 1 d . . . . .
H5A H 0.7879 0.1219 0.0665 0.134 Uiso 1 1 calc R U . . .
H5B H 0.7312 0.1240 0.0961 0.134 Uiso 1 1 calc R U . . .
C6 C 0.8136(4) 0.2666(4) 0.0691(2) 0.0732(18) Uani 1 1 d . . . . .
C7 C 0.8588(4) 0.3506(4) 0.0714(2) 0.0721(18) Uani 1 1 d . . . . .
C8 C 0.8406(4) 0.3952(4) 0.0484(2) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.8721 0.4502 0.0493 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7791(4) 0.3631(4) 0.0246(2) 0.0682(17) Uani 1 1 d . . . . .
C10 C 0.7294(4) 0.2780(4) 0.02370(19) 0.0680(16) Uani 1 1 d . . . . .
C11 C 0.7508(5) 0.2342(4) 0.0452(2) 0.0794(19) Uani 1 1 d . . . . .
H11 H 0.7211 0.1792 0.0435 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7619(4) 0.4170(4) 0.0015(2) 0.0729(18) Uani 1 1 d . . . . .
H12A H 0.8110 0.4595 -0.0083 0.087 Uiso 1 1 calc R U . . .
H12B H 0.7277 0.3870 -0.0183 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9605(5) 0.4636(4) 0.0996(3) 0.091(2) Uani 1 1 d . . . . .
H13A H 0.9256 0.4832 0.1070 0.109 Uiso 1 1 calc R U . . .
H13B H 0.9844 0.4877 0.0769 0.109 Uiso 1 1 calc R U . . .
C14 C 1.0257(7) 0.4840(6) 0.1282(3) 0.120(3) Uani 1 1 d . . . . .
H14A H 1.0535 0.5407 0.1327 0.145 Uiso 1 1 calc R U . . .
H14B H 1.0011 0.4572 0.1504 0.145 Uiso 1 1 calc R U . . .
C15 C 1.1390(9) 0.5009(10) 0.0927(4) 0.157(5) Uani 1 1 d . U . . .
H15 H 1.1538 0.5490 0.0814 0.188 Uiso 1 1 calc R U . . .
C16 C 1.1713(10) 0.4528(14) 0.0886(5) 0.201(8) Uani 1 1 d . U . . .
H16 H 1.2106 0.4617 0.0720 0.242 Uiso 1 1 calc R U . . .
C17 C 1.0825(8) 0.4007(9) 0.1266(3) 0.128(4) Uani 1 1 d . . . . .
H17 H 1.0470 0.3645 0.1430 0.153 Uiso 1 1 calc R U . . .
C18 C 1.1547(7) 0.2709(8) 0.1839(2) 0.121(4) Uani 1 1 d . . . . .
C19 C 1.1875(7) 0.2640(8) 0.2189(2) 0.128(4) Uani 1 1 d . . . . .
C20 C 1.2495(11) 0.2482(13) 0.2176(3) 0.213(9) Uani 1 1 d . U . . .
H20 H 1.2663 0.2380 0.1959 0.255 Uiso 1 1 calc R U . . .
C21 C 1.2864(13) 0.248(2) 0.2500 0.206(12) Uani 1 2 d S TU P . .
C22 C 1.1572(8) 0.2744(10) 0.2500 0.118(5) Uani 1 2 d S T P . .
H22 H 1.1177 0.2881 0.2500 0.142 Uiso 1 2 calc R U P . .
C23 C 1.2821(13) 0.3608(15) 0.0626(5) 0.112(8) Uani 0.55(2) 1 d . . P A 1
O7 O 1.3190(9) 0.4210(10) 0.0811(4) 0.120(7) Uani 0.45(2) 1 d . . P A 1
C23' C 1.2162(11) 0.2717(12) 0.0505(6) 0.078(6) Uiso 0.45(2) 1 d . . P A 2
O7' O 1.1562(12) 0.2093(12) 0.0403(5) 0.191(10) Uani 0.55(2) 1 d . . P A 2
C24 C 1.3216(9) 0.3617(10) 0.0312(3) 0.135(5) Uani 1 1 d . . . . .
C25 C 1.3980(5) 0.4194(5) 0.0159(2) 0.085(2) Uani 1 1 d . . . . .
C26 C 1.2780(9) 0.2949(8) 0.0116(10) 0.207(17) Uani 1 1 d . . . . .
N1 N 1.0797(5) 0.4615(5) 0.1172(2) 0.102(2) Uani 1 1 d . . . . .
N2 N 1.1390(7) 0.3909(9) 0.1116(2) 0.143(4) Uani 1 1 d . . . . .
N3 N 0.9022(10) 0.1305(7) 0.1091(3) 0.135(4) Uani 1 1 d . . . . .
N4 N 1.0342(6) 0.2015(7) 0.1050(2) 0.129(3) Uani 1 1 d . . . . .
O1 O 0.9179(3) 0.3808(3) 0.09651(15) 0.0827(14) Uani 1 1 d . . . . .
O2 O 0.8328(3) 0.2249(3) 0.09164(15) 0.0892(15) Uani 1 1 d . . . . .
O3 O 1.1936(5) 0.2746(6) 0.15451(15) 0.155(3) Uani 1 1 d . . . . .
O4 O 1.1013(5) 0.2859(7) 0.18250(16) 0.159(4) Uani 1 1 d . . . . .
O5 O 1.3517(14) 0.241(2) 0.2500 0.365(19) Uani 1 2 d S T P . .
H5 H 1.3687 0.2462 0.2705 0.547 Uiso 0.5 1 calc R U P . .
O6 O 1.2135(4) 0.3001(4) 0.07393(18) 0.1064(18) Uani 1 1 d . . . . .
O8 O 1.4634(7) 0.4983(6) 0.0243(4) 0.105(4) Uani 0.5 1 d D . P . .
H8O H 1.511(3) 0.536(5) 0.025(3) 0.158 Uiso 1 1 d 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
Zn1 O3 1.926(6) . ?
Zn1 O6 1.936(7) . ?
Zn1 N4 1.978(11) . ?
Zn1 N2 2.021(13) . ?
C1 N3 1.306(18) . ?
C1 N4 1.314(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.25(2) . ?
C2 N4 1.376(18) . ?
C2 H2 0.9300 . ?
C3 N3 1.443(17) . ?
C3 H3 0.9300 . ?
C4 N3 1.430(18) . ?
C4 C5 1.554(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O2 1.414(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O2 1.345(9) . ?
C6 C11 1.385(11) . ?
C6 C7 1.418(10) . ?
C7 O1 1.368(9) . ?
C7 C8 1.387(10) . ?
C8 C9 1.368(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.441(10) . ?
C9 C12 1.519(9) . ?
C10 C11 1.378(9) . ?
C10 C12 1.502(10) 5_665 ?
C11 H11 0.9300 . ?
C12 C10 1.502(10) 3_655 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O1 1.401(9) . ?
C13 C14 1.551(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N1 1.388(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.370(16) . ?
C15 C16 1.37(2) . ?
C15 H15 0.9300 . ?
C16 N2 1.35(2) . ?
C16 H16 0.9300 . ?
C17 N1 1.261(13) . ?
C17 N2 1.329(13) . ?
C17 H17 0.9300 . ?
C18 O4 1.213(10) . ?
C18 O3 1.316(10) . ?
C18 C19 1.489(12) . ?
C19 C22 1.364(10) . ?
C19 C20 1.387(13) . ?
C20 C21 1.410(15) . ?
C20 H20 0.9300 . ?
C21 O5 1.342(19) . ?
C21 C20 1.410(15) 4 ?
C22 C19 1.364(10) 4 ?
C22 H22 0.9300 . ?
C23 O7 1.23(2) . ?
C23 O6 1.33(2) . ?
C23 C24 1.40(2) . ?
C23' O6 1.05(2) . ?
C23' O7' 1.25(2) . ?
C23' C26 1.79(3) . ?
C24 C26 1.36(3) . ?
C24 C25 1.457(15) . ?
C25 C25 1.392(17) 10_645 ?
C25 O8 1.456(14) . ?
C26 C26 1.04(6) 10_645 ?
O5 H5 0.8200 . ?
O8 H8O 0.85(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
O3 Zn1 O6 104.1(3) . . ?
O3 Zn1 N4 113.4(4) . . ?
O6 Zn1 N4 111.8(3) . . ?
O3 Zn1 N2 116.2(4) . . ?
O6 Zn1 N2 104.4(4) . . ?
N4 Zn1 N2 106.7(4) . . ?
N3 C1 N4 116.8(11) . . ?
N3 C1 H1 121.6 . . ?
N4 C1 H1 121.6 . . ?
C3 C2 N4 114.0(13) . . ?
C3 C2 H2 123.0 . . ?
N4 C2 H2 123.0 . . ?
C2 C3 N3 106.4(15) . . ?
C2 C3 H3 126.8 . . ?
N3 C3 H3 126.8 . . ?
N3 C4 C5 112.1(10) . . ?
N3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O2 C5 C4 105.1(8) . . ?
O2 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O2 C6 C11 125.2(6) . . ?
O2 C6 C7 117.2(7) . . ?
C11 C6 C7 117.5(6) . . ?
O1 C7 C8 125.3(6) . . ?
O1 C7 C6 116.2(6) . . ?
C8 C7 C6 118.5(7) . . ?
C9 C8 C7 123.8(6) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 C12 120.0(6) . . ?
C10 C9 C12 121.8(6) . . ?
C11 C10 C9 117.4(6) . . ?
C11 C10 C12 120.9(6) . 5_665 ?
C9 C10 C12 121.7(6) . 5_665 ?
C10 C11 C6 124.4(7) . . ?
C10 C11 H11 117.8 . . ?
C6 C11 H11 117.8 . . ?
C10 C12 C9 109.6(6) 3_655 . ?
C10 C12 H12A 109.7 3_655 . ?
C9 C12 H12A 109.7 . . ?
C10 C12 H12B 109.7 3_655 . ?
C9 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O1 C13 C14 106.8(7) . . ?
O1 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
O1 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N1 C14 C13 111.6(8) . . ?
N1 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N1 C15 C16 103.7(13) . . ?
N1 C15 H15 128.1 . . ?
C16 C15 H15 128.1 . . ?
N2 C16 C15 111.6(12) . . ?
N2 C16 H16 124.2 . . ?
C15 C16 H16 124.2 . . ?
N1 C17 N2 116.4(12) . . ?
N1 C17 H17 121.8 . . ?
N2 C17 H17 121.8 . . ?
O4 C18 O3 119.2(8) . . ?
O4 C18 C19 121.2(7) . . ?
O3 C18 C19 118.6(9) . . ?
C22 C19 C20 123.5(8) . . ?
C22 C19 C18 119.9(7) . . ?
C20 C19 C18 116.6(8) . . ?
C19 C20 C21 118.0(10) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
O5 C21 C20 120.6(6) . . ?
O5 C21 C20 120.6(6) . 4 ?
C20 C21 C20 118.6(13) . 4 ?
C19 C22 C19 117.0(10) . 4 ?
C19 C22 H22 121.5 . . ?
C19 C22 H22 121.5 4 . ?
O7 C23 O6 120.9(16) . . ?
O7 C23 C24 114(2) . . ?
O6 C23 C24 125.2(19) . . ?
O6 C23' O7' 120(2) . . ?
O6 C23' C26 138.3(18) . . ?
O7' C23' C26 100.3(18) . . ?
C26 C24 C23 111.3(19) . . ?
C26 C24 C25 115.8(12) . . ?
C23 C24 C25 132.9(18) . . ?
C25 C25 O8 105.3(7) 10_645 . ?
C25 C25 C24 116.5(7) 10_645 . ?
O8 C25 C24 138.2(11) . . ?
C26 C26 C24 127.5(9) 10_645 . ?
C26 C26 C23' 151.2(9) 10_645 . ?
C24 C26 C23' 79.8(18) . . ?
C17 N1 C15 107.0(10) . . ?
C17 N1 C14 127.6(11) . . ?
C15 N1 C14 125.3(11) . . ?
C17 N2 C16 101.0(11) . . ?
C17 N2 Zn1 124.9(11) . . ?
C16 N2 Zn1 131.2(9) . . ?
C1 N3 C4 128.0(10) . . ?
C1 N3 C3 101.8(14) . . ?
C4 N3 C3 129.3(15) . . ?
C1 N4 C2 100.6(12) . . ?
C1 N4 Zn1 127.6(9) . . ?
C2 N4 Zn1 131.6(11) . . ?
C7 O1 C13 116.0(6) . . ?
C6 O2 C5 117.2(7) . . ?
C18 O3 Zn1 111.2(6) . . ?
C21 O5 H5 109.5 . . ?
C23' O6 Zn1 142.3(13) . . ?
C23 O6 Zn1 132.2(10) . . ?
C25 O8 H8O 157(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
N4 C2 C3 N3 -7(2) . . . . ?
N3 C4 C5 O2 -64.4(12) . . . . ?
O2 C6 C7 O1 0.1(9) . . . . ?
C11 C6 C7 O1 176.8(6) . . . . ?
O2 C6 C7 C8 179.8(6) . . . . ?
C11 C6 C7 C8 -3.4(10) . . . . ?
O1 C7 C8 C9 -177.3(7) . . . . ?
C6 C7 C8 C9 3.0(11) . . . . ?
C7 C8 C9 C10 1.2(10) . . . . ?
C7 C8 C9 C12 177.6(6) . . . . ?
C8 C9 C10 C11 -4.7(9) . . . . ?
C12 C9 C10 C11 178.9(6) . . . . ?
C8 C9 C10 C12 172.8(6) . . . 5_665 ?
C12 C9 C10 C12 -3.6(9) . . . 5_665 ?
C9 C10 C11 C6 4.3(10) . . . . ?
C12 C10 C11 C6 -173.2(7) 5_665 . . . ?
O2 C6 C11 C10 176.3(7) . . . . ?
C7 C6 C11 C10 -0.2(11) . . . . ?
C8 C9 C12 C10 -75.6(8) . . . 3_655 ?
C10 C9 C12 C10 100.7(7) . . . 3_655 ?
O1 C13 C14 N1 64.1(12) . . . . ?
N1 C15 C16 N2 -5(2) . . . . ?
O4 C18 C19 C22 0(2) . . . . ?
O3 C18 C19 C22 168.2(14) . . . . ?
O4 C18 C19 C20 -178.8(16) . . . . ?
O3 C18 C19 C20 -11(2) . . . . ?
C22 C19 C20 C21 -4(3) . . . . ?
C18 C19 C20 C21 175(2) . . . . ?
C19 C20 C21 O5 -173(3) . . . . ?
C19 C20 C21 C20 12(4) . . . 4 ?
C20 C19 C22 C19 -4(3) . . . 4 ?
C18 C19 C22 C19 177.3(10) . . . 4 ?
O7 C23 C24 C26 -179.1(16) . . . . ?
O6 C23 C24 C26 5(2) . . . . ?
O7 C23 C24 C25 0(2) . . . . ?
O6 C23 C24 C25 -175.2(10) . . . . ?
C26 C24 C25 C25 -3.0(16) . . . 10_645 ?
C23 C24 C25 C25 177.6(12) . . . 10_645 ?
C26 C24 C25 O8 176.6(13) . . . . ?
C23 C24 C25 O8 -2.9(18) . . . . ?
C23 C24 C26 C26 -174(4) . . . 10_645 ?
C25 C24 C26 C26 6(5) . . . 10_645 ?
C25 C24 C26 C23' 175.9(9) . . . . ?
O6 C23' C26 C26 171(6) . . . 10_645 ?
O7' C23' C26 C26 -25(7) . . . 10_645 ?
O6 C23' C26 C24 8(3) . . . . ?
O7' C23' C26 C24 171.9(18) . . . . ?
N2 C17 N1 C15 0.7(14) . . . . ?
N2 C17 N1 C14 178.4(9) . . . . ?
C16 C15 N1 C17 2.8(16) . . . . ?
C16 C15 N1 C14 -175.0(12) . . . . ?
C13 C14 N1 C17 -101.0(13) . . . . ?
C13 C14 N1 C15 76.3(14) . . . . ?
N1 C17 N2 C16 -3.8(16) . . . . ?
N1 C17 N2 Zn1 -166.3(8) . . . . ?
C15 C16 N2 C17 5.5(19) . . . . ?
C15 C16 N2 Zn1 166.3(11) . . . . ?
N4 C1 N3 C4 -172.6(10) . . . . ?
N4 C1 N3 C3 -2.8(14) . . . . ?
C5 C4 N3 C1 96.9(14) . . . . ?
C5 C4 N3 C3 -70.1(14) . . . . ?
C2 C3 N3 C1 5.7(17) . . . . ?
C2 C3 N3 C4 175.3(14) . . . . ?
N3 C1 N4 C2 -1.0(15) . . . . ?
N3 C1 N4 Zn1 175.6(8) . . . . ?
C3 C2 N4 C1 5(2) . . . . ?
C3 C2 N4 Zn1 -171.2(12) . . . . ?
C8 C7 O1 C13 2.6(10) . . . . ?
C6 C7 O1 C13 -177.7(7) . . . . ?
C14 C13 O1 C7 -177.7(7) . . . . ?
C11 C6 O2 C5 1.4(11) . . . . ?
C7 C6 O2 C5 177.9(7) . . . . ?
C4 C5 O2 C6 179.1(8) . . . . ?
O4 C18 O3 Zn1 -8.3(16) . . . . ?
C19 C18 O3 Zn1 -176.6(9) . . . . ?
O7' C23' O6 Zn1 3(3) . . . . ?
C26 C23' O6 Zn1 165.7(14) . . . . ?
O7 C23 O6 Zn1 12(2) . . . . ?
C24 C23 O6 Zn1 -172.6(8) . . . . ?

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
C4 H4B O3 0.97 2.60 3.500(11) 154.5 3_645
C13 H13B O8 0.97 2.19 3.160(16) 177.3 5_775

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.051

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 475 94 ' '
2 -0.020 0.003 0.250 2391 411 ' '
3 0.000 0.000 0.500 475 94 ' '
4 -0.029 -0.021 0.750 2391 411 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1818525'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H78 Cd3 N12 O18'
_chemical_formula_sum            'C81 H78 Cd3 N12 O18'
_chemical_formula_weight         1844.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
'x, y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, x-y, -z+1/2'

_cell_length_a                   18.1130(5)
_cell_length_b                   18.1130(5)
_cell_length_c                   39.2720(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11158.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10140
_cell_measurement_theta_min      2.8945
_cell_measurement_theta_max      29.2050

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42386
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6851
_reflns_number_gt                4906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       10.2375
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+13.1454P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.06(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6851
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.11451(5) -0.22229(5) 0.12033(2) 0.0658(3) Uani 1 1 d . . . . .
C1 C 0.2949(10) -0.2111(10) 0.0994(5) 0.113(5) Uani 1 1 d . . . . .
H1 H 0.2718 -0.2471 0.0807 0.135 Uiso 1 1 calc R U . . .
C2 C 0.3769(11) -0.1692(10) 0.1080(4) 0.108(5) Uani 1 1 d . . . . .
H2 H 0.4215 -0.1681 0.0958 0.129 Uiso 1 1 calc R U . . .
C3 C 0.3072(8) -0.1407(9) 0.1451(3) 0.090(4) Uani 1 1 d . . . . .
H3 H 0.2942 -0.1167 0.1634 0.108 Uiso 1 1 calc R U . . .
C4 C 0.4613(8) -0.0641(10) 0.1550(4) 0.095(4) Uani 1 1 d . . . . .
H4A H 0.4958 -0.0895 0.1608 0.114 Uiso 1 1 calc R U . . .
H4B H 0.4472 -0.0456 0.1759 0.114 Uiso 1 1 calc R U . . .
C5 C 0.5124(8) 0.0126(8) 0.1321(4) 0.083(4) Uani 1 1 d . . . . .
H5A H 0.5661 0.0529 0.1426 0.100 Uiso 1 1 calc R U . . .
H5B H 0.5239 -0.0048 0.1103 0.100 Uiso 1 1 calc R U . . .
C6 C 0.4878(7) 0.1165(7) 0.1051(3) 0.067(3) Uani 1 1 d . . . . .
C7 C 0.5560(7) 0.1409(7) 0.0847(3) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.5845 0.1102 0.0854 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5854(7) 0.2098(7) 0.0627(3) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.6640(6) 0.2331(7) 0.0410(3) 0.072(3) Uani 1 1 d . . . . .
H9A H 0.6625 0.1816 0.0332 0.087 Uiso 1 1 calc R U . . .
H9B H 0.6639 0.2650 0.0211 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5419(7) 0.2556(7) 0.0615(3) 0.071(3) Uani 1 1 d . . . . .
C11 C 0.4697(7) 0.2277(7) 0.0823(3) 0.074(3) Uani 1 1 d . . . . .
H11 H 0.4390 0.2562 0.0813 0.088 Uiso 1 1 calc R U . . .
C12 C 0.4433(6) 0.1605(7) 0.1037(3) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.3227(9) 0.1745(8) 0.1240(4) 0.100(5) Uani 1 1 d . . . . .
H13A H 0.3572 0.2322 0.1325 0.120 Uiso 1 1 calc R U . . .
H13B H 0.3054 0.1771 0.1009 0.120 Uiso 1 1 calc R U . . .
C14 C 0.2480(9) 0.1276(9) 0.1455(5) 0.110(5) Uani 1 1 d . . . . .
H14A H 0.2187 0.1597 0.1484 0.132 Uiso 1 1 calc R U . . .
H14B H 0.2646 0.1177 0.1677 0.132 Uiso 1 1 calc R U . . .
C15 C 0.1487(13) 0.0276(12) 0.0972(7) 0.146(8) Uani 1 1 d . . . . .
H15 H 0.1458 0.0671 0.0830 0.175 Uiso 1 1 calc R U . . .
C16 C 0.1137(10) -0.0549(11) 0.0915(4) 0.109(5) Uani 1 1 d . . . . .
H16 H 0.0823 -0.0832 0.0722 0.131 Uiso 1 1 calc R U . . .
C17 C 0.1758(8) -0.0328(8) 0.1391(4) 0.086(4) Uani 1 1 d . . . . .
H17 H 0.1963 -0.0414 0.1595 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0594(8) -0.2695(8) 0.1858(3) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.0185(6) -0.3103(6) 0.2192(3) 0.057(2) Uani 1 1 d . . . . .
C20 C -0.0563(8) -0.3857(9) 0.2199(3) 0.083(3) Uani 1 1 d . . . . .
H20 H -0.0834 -0.4106 0.1995 0.099 Uiso 1 1 calc R U . . .
C21 C -0.0922(11) -0.4257(12) 0.2500 0.098(7) Uani 1 2 d S T P . .
H21 H -0.1406 -0.4796 0.2500 0.117 Uiso 1 2 calc R U P . .
C22 C 0.0554(8) -0.2724(9) 0.2500 0.056(3) Uani 1 2 d S T P . .
H22 H 0.1062 -0.2205 0.2500 0.068 Uiso 1 2 calc R U P . .
C23 C 0.0533(9) -0.3080(9) 0.0611(3) 0.082(4) Uani 1 1 d . . . . .
C24 C 0.0244(7) -0.3618(8) 0.0285(3) 0.074(3) Uani 1 1 d . . . . .
C25 C 0.0252(8) -0.4345(9) 0.0282(3) 0.088(3) Uani 1 1 d . . . . .
H25 H 0.0433 -0.4509 0.0474 0.106 Uiso 1 1 calc R U . . .
C26 C 0.0000 -0.4858(12) 0.0000 0.111(7) Uani 1 2 d S T P . .
H26 H 0.0000 -0.5371 0.0000 0.133 Uiso 1 2 calc R U P . .
C27 C 0.0000 -0.3380(10) 0.0000 0.072(4) Uani 1 2 d S T P . .
H27 H 0.0000 -0.2867 0.0000 0.086 Uiso 1 2 calc R U P . .
C28 C 0.612(3) 0.2483(14) 0.1822(8) 0.192(11) Uani 1 1 d . . . . .
H28A H 0.6019 0.2333 0.2061 0.230 Uiso 1 1 calc R U . . .
H28B H 0.5772 0.1965 0.1692 0.230 Uiso 1 1 calc R U . . .
C29 C 0.582(2) 0.306(4) 0.1752(11) 0.229(16) Uani 1 1 d . . . . .
H29A H 0.5664 0.3007 0.1513 0.274 Uiso 1 1 calc R U . . .
H29B H 0.5300 0.2878 0.1883 0.274 Uiso 1 1 calc R U . . .
N1 N 0.2501(7) -0.1925(7) 0.1225(3) 0.083(3) Uani 1 1 d . . . . .
N2 N 0.3837(6) -0.1273(6) 0.1386(3) 0.076(3) Uani 1 1 d . . . . .
N3 N 0.1910(7) 0.0447(7) 0.1283(4) 0.090(3) Uani 1 1 d . . . . .
N4 N 0.1307(7) -0.0926(7) 0.1183(3) 0.083(3) Uani 1 1 d . . . . .
O1 O 0.4581(5) 0.0494(5) 0.1280(2) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.3718(6) 0.1301(5) 0.1247(2) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.1274(5) -0.1999(6) 0.18586(19) 0.102(3) Uani 1 1 d . . . . .
O4 O 0.0224(5) -0.3064(5) 0.1588(2) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.0914(7) -0.3261(6) 0.0826(2) 0.099(3) Uani 1 1 d . . . . .
O6 O 0.0384(7) -0.2486(7) 0.0652(2) 0.103(3) 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 O4 2.201(8) . ?
Cd1 N4 2.219(11) . ?
Cd1 N1 2.238(12) . ?
Cd1 O5 2.262(9) . ?
Cd1 O6 2.483(9) . ?
Cd1 O3 2.597(7) . ?
Cd1 C23 2.707(14) . ?
Cd1 C18 2.735(11) . ?
C1 C2 1.33(2) . ?
C1 N1 1.366(18) . ?
C1 H1 0.9300 . ?
C2 N2 1.395(19) . ?
C2 H2 0.9300 . ?
C3 N2 1.307(16) . ?
C3 N1 1.329(15) . ?
C3 H3 0.9300 . ?
C4 N2 1.446(17) . ?
C4 C5 1.520(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O1 1.447(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.349(16) . ?
C6 O1 1.385(14) . ?
C6 C12 1.389(15) . ?
C7 C8 1.386(15) . ?
C7 H7 0.9300 . ?
C8 C10 1.401(15) . ?
C8 C9 1.527(15) . ?
C9 C10 1.516(15) 2_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.404(16) . ?
C10 C9 1.516(15) 3_665 ?
C11 C12 1.354(16) . ?
C11 H11 0.9300 . ?
C12 O2 1.398(13) . ?
C13 C14 1.453(18) . ?
C13 O2 1.467(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N3 1.491(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.32(2) . ?
C15 N3 1.39(2) . ?
C15 H15 0.9300 . ?
C16 N4 1.373(18) . ?
C16 H16 0.9300 . ?
C17 N4 1.272(15) . ?
C17 N3 1.356(17) . ?
C17 H17 0.9300 . ?
C18 O3 1.247(14) . ?
C18 O4 1.253(13) . ?
C18 C19 1.508(15) . ?
C19 C20 1.361(17) . ?
C19 C22 1.385(12) . ?
C20 C21 1.370(16) . ?
C20 H20 0.9300 . ?
C21 C20 1.370(16) 10 ?
C21 H21 0.9300 . ?
C22 C19 1.385(12) 10 ?
C22 H22 0.9300 . ?
C23 O5 1.236(16) . ?
C23 O6 1.243(17) . ?
C23 C24 1.533(18) . ?
C24 C25 1.324(17) . ?
C24 C27 1.351(14) . ?
C25 C26 1.368(16) . ?
C25 H25 0.9300 . ?
C26 C25 1.368(16) 5 ?
C26 H26 0.9300 . ?
C27 C24 1.351(14) 5 ?
C27 H27 0.9300 . ?
C28 C29 1.35(4) 2_655 ?
C28 C29 1.42(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C28 1.35(4) 3_665 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
O4 Cd1 N4 114.2(4) . . ?
O4 Cd1 N1 120.1(3) . . ?
N4 Cd1 N1 101.4(5) . . ?
O4 Cd1 O5 96.5(3) . . ?
N4 Cd1 O5 136.8(4) . . ?
N1 Cd1 O5 87.1(4) . . ?
O4 Cd1 O6 108.1(3) . . ?
N4 Cd1 O6 86.5(4) . . ?
N1 Cd1 O6 121.1(4) . . ?
O5 Cd1 O6 54.2(3) . . ?
O4 Cd1 O3 53.6(3) . . ?
N4 Cd1 O3 85.2(4) . . ?
N1 Cd1 O3 85.6(3) . . ?
O5 Cd1 O3 138.0(3) . . ?
O6 Cd1 O3 153.2(3) . . ?
O4 Cd1 C23 104.0(3) . . ?
N4 Cd1 C23 112.1(4) . . ?
N1 Cd1 C23 104.9(4) . . ?
O5 Cd1 C23 26.9(4) . . ?
O6 Cd1 C23 27.3(4) . . ?
O3 Cd1 C23 156.9(3) . . ?
O4 Cd1 C18 26.7(3) . . ?
N4 Cd1 C18 101.4(4) . . ?
N1 Cd1 C18 103.0(4) . . ?
O5 Cd1 C18 117.9(3) . . ?
O6 Cd1 C18 132.8(4) . . ?
O3 Cd1 C18 26.9(3) . . ?
C23 Cd1 C18 130.4(4) . . ?
C2 C1 N1 108.8(13) . . ?
C2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C1 C2 N2 107.4(13) . . ?
C1 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
N2 C3 N1 112.3(12) . . ?
N2 C3 H3 123.8 . . ?
N1 C3 H3 123.8 . . ?
N2 C4 C5 111.5(10) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O1 C5 C4 104.1(10) . . ?
O1 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
O1 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 109.0 . . ?
C7 C6 O1 124.4(10) . . ?
C7 C6 C12 119.0(11) . . ?
O1 C6 C12 116.6(10) . . ?
C6 C7 C8 122.9(10) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C10 118.5(10) . . ?
C7 C8 C9 118.9(10) . . ?
C10 C8 C9 122.6(11) . . ?
C10 C9 C8 110.2(9) 2_655 . ?
C10 C9 H9A 109.6 2_655 . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 2_655 . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C10 C11 117.8(11) . . ?
C8 C10 C9 125.3(11) . 3_665 ?
C11 C10 C9 116.9(10) . 3_665 ?
C12 C11 C10 122.0(10) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C6 119.8(10) . . ?
C11 C12 O2 124.2(10) . . ?
C6 C12 O2 116.1(10) . . ?
C14 C13 O2 108.1(12) . . ?
C14 C13 H13A 110.1 . . ?
O2 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
O2 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 N3 107.5(12) . . ?
C13 C14 H14A 110.2 . . ?
N3 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
N3 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 N3 107.5(15) . . ?
C16 C15 H15 126.3 . . ?
N3 C15 H15 126.3 . . ?
C15 C16 N4 109.5(15) . . ?
C15 C16 H16 125.3 . . ?
N4 C16 H16 125.3 . . ?
N4 C17 N3 113.2(13) . . ?
N4 C17 H17 123.4 . . ?
N3 C17 H17 123.4 . . ?
O3 C18 O4 122.4(10) . . ?
O3 C18 C19 119.2(10) . . ?
O4 C18 C19 118.3(11) . . ?
O3 C18 Cd1 70.4(6) . . ?
O4 C18 Cd1 52.2(6) . . ?
C19 C18 Cd1 170.1(8) . . ?
C20 C19 C22 118.2(10) . . ?
C20 C19 C18 120.5(10) . . ?
C22 C19 C18 121.3(10) . . ?
C19 C20 C21 121.2(11) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C20 119.4(16) 10 . ?
C20 C21 H21 120.3 10 . ?
C20 C21 H21 120.3 . . ?
C19 C22 C19 121.4(13) 10 . ?
C19 C22 H22 119.3 10 . ?
C19 C22 H22 119.3 . . ?
O5 C23 O6 122.2(13) . . ?
O5 C23 C24 117.4(13) . . ?
O6 C23 C24 120.3(13) . . ?
O5 C23 Cd1 56.0(7) . . ?
O6 C23 Cd1 66.2(7) . . ?
C24 C23 Cd1 173.3(11) . . ?
C25 C24 C27 118.4(12) . . ?
C25 C24 C23 118.1(11) . . ?
C27 C24 C23 123.4(12) . . ?
C24 C25 C26 121.2(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C25 118.4(19) 5 . ?
C25 C26 H26 120.8 5 . ?
C25 C26 H26 120.8 . . ?
C24 C27 C24 122.3(17) 5 . ?
C24 C27 H27 118.8 5 . ?
C24 C27 H27 118.8 . . ?
C29 C28 C29 117(4) 2_655 . ?
C29 C28 H28A 108.1 2_655 . ?
C29 C28 H28A 108.1 . . ?
C29 C28 H28B 108.1 2_655 . ?
C29 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C28 116(3) 3_665 . ?
C28 C29 H29A 108.4 3_665 . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 3_665 . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C3 N1 C1 105.6(12) . . ?
C3 N1 Cd1 124.6(9) . . ?
C1 N1 Cd1 129.1(10) . . ?
C3 N2 C2 105.6(12) . . ?
C3 N2 C4 125.6(11) . . ?
C2 N2 C4 126.9(11) . . ?
C17 N3 C15 103.8(12) . . ?
C17 N3 C14 125.5(14) . . ?
C15 N3 C14 130.4(14) . . ?
C17 N4 C16 106.1(12) . . ?
C17 N4 Cd1 124.6(10) . . ?
C16 N4 Cd1 127.6(10) . . ?
C6 O1 C5 114.8(9) . . ?
C12 O2 C13 118.1(10) . . ?
C18 O3 Cd1 82.7(6) . . ?
C18 O4 Cd1 101.1(7) . . ?
C23 O5 Cd1 97.1(9) . . ?
C23 O6 Cd1 86.5(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
N1 C1 C2 N2 3.9(18) . . . . ?
N2 C4 C5 O1 64.4(14) . . . . ?
O1 C6 C7 C8 -178.3(10) . . . . ?
C12 C6 C7 C8 1.7(17) . . . . ?
C6 C7 C8 C10 -0.5(17) . . . . ?
C6 C7 C8 C9 179.1(10) . . . . ?
C7 C8 C9 C10 -82.2(12) . . . 2_655 ?
C10 C8 C9 C10 97.4(13) . . . 2_655 ?
C7 C8 C10 C11 -1.3(16) . . . . ?
C9 C8 C10 C11 179.1(10) . . . . ?
C7 C8 C10 C9 175.3(10) . . . 3_665 ?
C9 C8 C10 C9 -4.3(16) . . . 3_665 ?
C8 C10 C11 C12 2.0(16) . . . . ?
C9 C10 C11 C12 -174.9(10) 3_665 . . . ?
C10 C11 C12 C6 -0.8(17) . . . . ?
C10 C11 C12 O2 -179.8(10) . . . . ?
C7 C6 C12 C11 -1.1(17) . . . . ?
O1 C6 C12 C11 178.9(10) . . . . ?
C7 C6 C12 O2 178.0(10) . . . . ?
O1 C6 C12 O2 -2.0(15) . . . . ?
O2 C13 C14 N3 -68.5(16) . . . . ?
N3 C15 C16 N4 1(2) . . . . ?
O3 C18 C19 C20 179.4(12) . . . . ?
O4 C18 C19 C20 0.6(16) . . . . ?
O3 C18 C19 C22 -0.6(16) . . . . ?
O4 C18 C19 C22 -179.4(11) . . . . ?
C22 C19 C20 C21 -3(2) . . . . ?
C18 C19 C20 C21 176.8(14) . . . . ?
C19 C20 C21 C20 6(3) . . . 10 ?
C20 C19 C22 C19 1(2) . . . 10 ?
C18 C19 C22 C19 -179.3(8) . . . 10 ?
O5 C23 C24 C25 14.0(17) . . . . ?
O6 C23 C24 C25 -166.1(12) . . . . ?
O5 C23 C24 C27 -164.5(10) . . . . ?
O6 C23 C24 C27 15.5(18) . . . . ?
C27 C24 C25 C26 -1.7(17) . . . . ?
C23 C24 C25 C26 179.8(9) . . . . ?
C24 C25 C26 C25 0.9(9) . . . 5 ?
C25 C24 C27 C24 0.9(8) . . . 5 ?
C23 C24 C27 C24 179.3(13) . . . 5 ?
C29 C28 C29 C28 -38(7) 2_655 . . 3_665 ?
N2 C3 N1 C1 -1.9(16) . . . . ?
N2 C3 N1 Cd1 -173.3(8) . . . . ?
C2 C1 N1 C3 -1.4(18) . . . . ?
C2 C1 N1 Cd1 169.5(10) . . . . ?
N1 C3 N2 C2 4.3(15) . . . . ?
N1 C3 N2 C4 169.6(12) . . . . ?
C1 C2 N2 C3 -5.0(16) . . . . ?
C1 C2 N2 C4 -170.0(13) . . . . ?
C5 C4 N2 C3 -103.4(15) . . . . ?
C5 C4 N2 C2 58.8(18) . . . . ?
N4 C17 N3 C15 0.2(17) . . . . ?
N4 C17 N3 C14 -174.2(12) . . . . ?
C16 C15 N3 C17 -1(2) . . . . ?
C16 C15 N3 C14 173.3(14) . . . . ?
C13 C14 N3 C17 109.5(17) . . . . ?
C13 C14 N3 C15 -63(2) . . . . ?
N3 C17 N4 C16 0.3(16) . . . . ?
N3 C17 N4 Cd1 166.1(8) . . . . ?
C15 C16 N4 C17 -0.8(19) . . . . ?
C15 C16 N4 Cd1 -166.0(13) . . . . ?
C7 C6 O1 C5 7.8(17) . . . . ?
C12 C6 O1 C5 -172.1(10) . . . . ?
C4 C5 O1 C6 -174.0(10) . . . . ?
C11 C12 O2 C13 -0.8(17) . . . . ?
C6 C12 O2 C13 -179.9(11) . . . . ?
C14 C13 O2 C12 175.1(11) . . . . ?
O4 C18 O3 Cd1 -3.8(11) . . . . ?
C19 C18 O3 Cd1 177.5(9) . . . . ?
O3 C18 O4 Cd1 4.5(13) . . . . ?
C19 C18 O4 Cd1 -176.7(8) . . . . ?
O6 C23 O5 Cd1 -1.2(14) . . . . ?
C24 C23 O5 Cd1 178.7(9) . . . . ?
O5 C23 O6 Cd1 1.1(13) . . . . ?
C24 C23 O6 Cd1 -178.8(10) . . . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.086

