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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 1537707'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-06-22 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         ?
_chemical_formula_sum            'C68 H79.50 Cd3 K6 N16 O39.75'
_chemical_formula_weight         2328.77

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'
K K 0.2009 0.2494 '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      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'

_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_
_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 4802 786 ' '
2 0.500 0.500 0.500 4802 786 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;                          
 The unit cell contains 32 DMF molecules and 16 CH3OH molecules which have been
 treated as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   27.9730(10)
_cell_length_b                   27.9730(10)
_cell_length_c                   27.9730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21889(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30024
_cell_measurement_theta_min      2.0587
_cell_measurement_theta_max      27.4816


_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             9404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere(Rigaku Crystalclear)'
_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  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94403
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.714
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4166
_reflns_number_gt                4116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.994

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+33.2729P] 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 
;
 Flack x determined using 1629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4166
_refine_ls_number_parameters     175
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.076
_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
Cd1 Cd 0.44633(12) 0.24489(14) 0.94120(12) 0.0329(5) Uani 0.5 1 d . . P . .
K1 K 0.5000 0.17601(4) 0.82399(4) 0.0538(4) Uani 1 2 d S T P . .
N1 N 0.64230(18) 0.27382(19) 0.77477(18) 0.0610(13) Uani 1 1 d . . . . .
H1A H 0.6246 0.2497 0.7675 0.073 Uiso 1 1 calc R U . . .
C1 C 0.6668(2) 0.3929(2) 0.9057(2) 0.0531(13) Uani 1 1 d . . . . .
C2 C 0.63837(18) 0.35519(17) 0.88067(16) 0.0463(10) Uani 1 1 d . . . . .
C3 C 0.65434(19) 0.33480(18) 0.83845(18) 0.0505(11) Uani 1 1 d . . . . .
H3A H 0.6827 0.3453 0.8247 0.061 Uiso 1 1 calc R U . . .
C4 C 0.62802(18) 0.29855(19) 0.81639(17) 0.0456(11) Uani 1 1 d . . . . .
C5 C 0.58645(18) 0.28187(19) 0.83818(17) 0.0450(10) Uani 1 1 d . . . . .
H5A H 0.5693 0.2571 0.8241 0.054 Uiso 1 1 calc R U . . .
C6 C 0.56996(16) 0.30213(17) 0.88143(18) 0.0408(10) Uani 1 1 d . . . . .
C7 C 0.59703(17) 0.33809(15) 0.90256(17) 0.0411(9) Uani 1 1 d . . . . .
H7A H 0.5874 0.3509 0.9317 0.049 Uiso 1 1 calc R U . . .
C8 C 0.52696(15) 0.28173(16) 0.90505(16) 0.0383(9) Uani 1 1 d . . . . .
C9 C 0.67893(19) 0.2816(2) 0.7445(2) 0.0528(13) Uani 1 1 d . . . . .
O1 O 0.70320(17) 0.40880(18) 0.88554(18) 0.0762(14) Uani 1 1 d . . . . .
O2 O 0.65692(17) 0.40477(16) 0.94675(14) 0.0678(12) Uani 1 1 d . . . . .
O3 O 0.51185(11) 0.30101(12) 0.94329(11) 0.0444(7) Uani 1 1 d . . . . .
O4 O 0.50718(11) 0.24600(12) 0.88765(11) 0.0426(7) Uani 1 1 d . . . . .
O5 O 0.4315(2) 0.2519(2) 0.79928(19) 0.0897(17) Uani 1 1 d . . . . .
O6 O 0.4324(5) 0.4324(5) 1.0000 0.209(5) Uani 1 2 d S TU P . .
N2 N 0.70874(17) 0.31860(17) 0.75090(17) 0.0547(12) Uani 1 1 d . . . . .
K2 K 0.48300(16) 0.36872(18) 0.99267(17) 0.1089(13) Uani 0.5 1 d . U P . .
O7 O 0.5000 0.5000 1.0000 0.155(6) Uani 1 8 d S TU P . .


_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 Cd1 0.351(5) 46_455 ?
Cd1 O1 2.252(5) 29_445 ?
Cd1 O4 2.268(6) . ?
Cd1 O3 2.358(5) 46_455 ?
Cd1 O1 2.374(5) 15_565 ?
Cd1 O3 2.414(5) . ?
Cd1 O4 2.483(5) 46_455 ?
Cd1 C8 2.678(7) . ?
Cd1 K2 3.626(6) 46_455 ?
Cd1 K2 3.889(6) . ?
Cd1 K1 4.089(3) . ?
Cd1 K2 4.184(5) 48_656 ?
K1 O4 2.654(3) . ?
K1 O4 2.654(3) 19_666 ?
K1 O2 2.759(5) 48_656 ?
K1 O2 2.759(5) 29_445 ?
K1 O5 2.942(5) . ?
K1 O5 2.942(5) 19_666 ?
K1 C1 3.279(6) 48_656 ?
K1 C1 3.279(6) 29_445 ?
K1 C7 3.531(5) 29_445 ?
K1 C7 3.531(5) 48_656 ?
K1 Cd1 4.089(3) 19_666 ?
N1 C9 1.346(6) . ?
N1 C4 1.412(6) . ?
N1 H1A 0.8600 . ?
C1 O2 1.228(7) . ?
C1 O1 1.245(7) . ?
C1 C2 1.495(7) . ?
C1 K1 3.279(6) 33_545 ?
C2 C3 1.386(6) . ?
C2 C7 1.393(7) . ?
C3 C4 1.397(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(6) . ?
C5 C6 1.413(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(6) . ?
C6 C8 1.486(6) . ?
C7 K1 3.531(5) 33_545 ?
C7 H7A 0.9300 . ?
C8 O4 1.242(5) . ?
C8 O3 1.270(5) . ?
C9 N2 1.342(6) . ?
C9 N2 1.353(6) 12_665 ?
O1 Cd1 2.252(5) 33_545 ?
O1 Cd1 2.374(5) 16_655 ?
O2 K2 2.637(6) 16_655 ?
O2 K1 2.759(5) 33_545 ?
O3 Cd1 2.358(5) 46_455 ?
O3 K2 2.479(6) . ?
O3 K2 2.611(6) 3_657 ?
O4 Cd1 2.483(5) 46_455 ?
O6 K2 2.284(5) 13_557 ?
O6 K2 2.284(5) . ?
O6 K2 2.969(6) 3_657 ?
O6 K2 2.969(6) 15_565 ?
N2 C9 1.353(6) 6_566 ?
K2 K2 1.036(8) 3_657 ?
K2 O3 2.611(6) 3_657 ?
K2 O2 2.637(6) 15_565 ?
K2 O6 2.969(6) 3_657 ?
K2 Cd1 3.626(6) 46_455 ?
K2 Cd1 4.184(5) 48_656 ?
K2 K2 4.539(9) 13_557 ?
K2 K1 4.625(5) 34_546 ?

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
Cd1 Cd1 O1 106.1(10) 46_455 29_445 ?
Cd1 Cd1 O4 124.5(19) 46_455 . ?
O1 Cd1 O4 107.93(18) 29_445 . ?
Cd1 Cd1 O3 95.0(15) 46_455 46_455 ?
O1 Cd1 O3 91.6(3) 29_445 46_455 ?
O4 Cd1 O3 126.03(14) . 46_455 ?
Cd1 Cd1 O1 65.7(9) 46_455 15_565 ?
O1 Cd1 O1 73.7(3) 29_445 15_565 ?
O4 Cd1 O1 83.7(2) . 15_565 ?
O3 Cd1 O1 150.1(2) 46_455 15_565 ?
Cd1 Cd1 O3 76.7(15) 46_455 . ?
O1 Cd1 O3 156.9(3) 29_445 . ?
O4 Cd1 O3 55.75(15) . . ?
O3 Cd1 O3 111.17(17) 46_455 . ?
O1 Cd1 O3 87.3(2) 15_565 . ?
Cd1 Cd1 O4 48.9(17) 46_455 46_455 ?
O1 Cd1 O4 81.6(2) 29_445 46_455 ?
O4 Cd1 O4 170.34(18) . 46_455 ?
O3 Cd1 O4 53.79(14) 46_455 46_455 ?
O1 Cd1 O4 97.61(17) 15_565 46_455 ?
O3 Cd1 O4 114.66(14) . 46_455 ?
Cd1 Cd1 C8 100.6(17) 46_455 . ?
O1 Cd1 C8 133.1(2) 29_445 . ?
O4 Cd1 C8 27.52(13) . . ?
O3 Cd1 C8 123.81(13) 46_455 . ?
O1 Cd1 C8 83.6(2) 15_565 . ?
O3 Cd1 C8 28.29(13) . . ?
O4 Cd1 C8 142.93(17) 46_455 . ?
Cd1 Cd1 K2 136.9(13) 46_455 46_455 ?
O1 Cd1 K2 86.89(19) 29_445 46_455 ?
O4 Cd1 K2 87.52(13) . 46_455 ?
O3 Cd1 K2 42.73(12) 46_455 46_455 ?
O1 Cd1 K2 154.93(15) 15_565 46_455 ?
O3 Cd1 K2 106.91(12) . 46_455 ?
O4 Cd1 K2 94.97(17) 46_455 46_455 ?
C8 Cd1 K2 99.09(14) . 46_455 ?
Cd1 Cd1 K2 39.6(12) 46_455 . ?
O1 Cd1 K2 144.03(16) 29_445 . ?
O4 Cd1 K2 91.97(17) . . ?
O3 Cd1 K2 100.62(12) 46_455 . ?
O1 Cd1 K2 79.31(17) 15_565 . ?
O3 Cd1 K2 37.95(11) . . ?
O4 Cd1 K2 78.92(12) 46_455 . ?
C8 Cd1 K2 64.84(14) . . ?
K2 Cd1 K2 124.54(13) 46_455 . ?
Cd1 Cd1 K1 149.6(15) 46_455 . ?
O1 Cd1 K1 73.17(14) 29_445 . ?
O4 Cd1 K1 36.97(8) . . ?
O3 Cd1 K1 115.38(13) 46_455 . ?
O1 Cd1 K1 85.68(15) 15_565 . ?
O3 Cd1 K1 92.70(15) . . ?
O4 Cd1 K1 152.52(17) 46_455 . ?
C8 Cd1 K1 64.48(12) . . ?
K2 Cd1 K1 73.40(9) 46_455 . ?
K2 Cd1 K1 128.30(16) . . ?
Cd1 Cd1 K2 125.4(11) 46_455 48_656 ?
O1 Cd1 K2 96.8(2) 29_445 48_656 ?
O4 Cd1 K2 92.24(13) . 48_656 ?
O3 Cd1 K2 34.56(10) 46_455 48_656 ?
O1 Cd1 K2 167.79(15) 15_565 48_656 ?
O3 Cd1 K2 99.91(11) . 48_656 ?
O4 Cd1 K2 88.34(15) 46_455 48_656 ?
C8 Cd1 K2 98.06(13) . 48_656 ?
K2 Cd1 K2 12.86(11) 46_455 48_656 ?
K2 Cd1 K2 112.42(8) . 48_656 ?
K1 Cd1 K2 84.19(9) . 48_656 ?
O4 K1 O4 174.59(16) . 19_666 ?
O4 K1 O2 115.69(12) . 48_656 ?
O4 K1 O2 68.54(11) 19_666 48_656 ?
O4 K1 O2 68.54(11) . 29_445 ?
O4 K1 O2 115.69(12) 19_666 29_445 ?
O2 K1 O2 88.5(2) 48_656 29_445 ?
O4 K1 O5 71.03(11) . . ?
O4 K1 O5 105.14(11) 19_666 . ?
O2 K1 O5 171.16(13) 48_656 . ?
O2 K1 O5 88.86(16) 29_445 . ?
O4 K1 O5 105.14(11) . 19_666 ?
O4 K1 O5 71.03(11) 19_666 19_666 ?
O2 K1 O5 88.87(16) 48_656 19_666 ?
O2 K1 O5 171.16(13) 29_445 19_666 ?
O5 K1 O5 94.9(3) . 19_666 ?
O4 K1 C1 108.69(12) . 48_656 ?
O4 K1 C1 73.98(11) 19_666 48_656 ?
O2 K1 C1 21.31(13) 48_656 48_656 ?
O2 K1 C1 104.87(15) 29_445 48_656 ?
O5 K1 C1 165.27(18) . 48_656 ?
O5 K1 C1 70.75(17) 19_666 48_656 ?
O4 K1 C1 73.98(11) . 29_445 ?
O4 K1 C1 108.69(12) 19_666 29_445 ?
O2 K1 C1 104.87(15) 48_656 29_445 ?
O2 K1 C1 21.31(13) 29_445 29_445 ?
O5 K1 C1 70.75(17) . 29_445 ?
O5 K1 C1 165.27(18) 19_666 29_445 ?
C1 K1 C1 123.8(2) 48_656 29_445 ?
O4 K1 C7 116.43(10) . 29_445 ?
O4 K1 C7 66.68(10) 19_666 29_445 ?
O2 K1 C7 83.27(11) 48_656 29_445 ?
O2 K1 C7 50.99(10) 29_445 29_445 ?
O5 K1 C7 88.54(15) . 29_445 ?
O5 K1 C7 136.94(11) 19_666 29_445 ?
C1 K1 C7 104.16(12) 48_656 29_445 ?
C1 K1 C7 42.60(11) 29_445 29_445 ?
O4 K1 C7 66.68(10) . 48_656 ?
O4 K1 C7 116.43(10) 19_666 48_656 ?
O2 K1 C7 50.99(10) 48_656 48_656 ?
O2 K1 C7 83.27(11) 29_445 48_656 ?
O5 K1 C7 136.94(11) . 48_656 ?
O5 K1 C7 88.54(15) 19_666 48_656 ?
C1 K1 C7 42.60(11) 48_656 48_656 ?
C1 K1 C7 104.16(12) 29_445 48_656 ?
C7 K1 C7 117.15(14) 29_445 48_656 ?
O4 K1 Cd1 151.63(9) . 19_666 ?
O4 K1 Cd1 30.92(9) 19_666 19_666 ?
O2 K1 Cd1 40.19(12) 48_656 19_666 ?
O2 K1 Cd1 115.41(11) 29_445 19_666 ?
O5 K1 Cd1 134.98(11) . 19_666 ?
O5 K1 Cd1 67.00(10) 19_666 19_666 ?
C1 K1 Cd1 43.09(11) 48_656 19_666 ?
C1 K1 Cd1 120.66(10) 29_445 19_666 ?
C7 K1 Cd1 80.46(8) 29_445 19_666 ?
C7 K1 Cd1 85.52(10) 48_656 19_666 ?
O4 K1 Cd1 30.92(9) . . ?
O4 K1 Cd1 151.64(9) 19_666 . ?
O2 K1 Cd1 115.41(11) 48_656 . ?
O2 K1 Cd1 40.19(12) 29_445 . ?
O5 K1 Cd1 67.00(10) . . ?
O5 K1 Cd1 134.98(11) 19_666 . ?
C1 K1 Cd1 120.66(10) 48_656 . ?
C1 K1 Cd1 43.09(11) 29_445 . ?
C7 K1 Cd1 85.52(10) 29_445 . ?
C7 K1 Cd1 80.46(8) 48_656 . ?
Cd1 K1 Cd1 152.95(13) 19_666 . ?
C9 N1 C4 130.9(4) . . ?
C9 N1 H1A 114.6 . . ?
C4 N1 H1A 114.6 . . ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 C2 118.4(5) . . ?
O2 C1 K1 54.7(3) . 33_545 ?
O1 C1 K1 120.6(4) . 33_545 ?
C2 C1 K1 90.2(3) . 33_545 ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 121.1(4) . . ?
C7 C2 C1 118.6(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 N1 115.6(4) . . ?
C3 C4 N1 124.8(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C8 122.0(4) . . ?
C5 C6 C8 119.4(4) . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 K1 126.0(3) . 33_545 ?
C2 C7 K1 81.9(3) . 33_545 ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
K1 C7 H7A 63.1 33_545 . ?
O4 C8 O3 121.6(4) . . ?
O4 C8 C6 119.7(4) . . ?
O3 C8 C6 118.7(4) . . ?
O4 C8 Cd1 57.5(2) . . ?
O3 C8 Cd1 64.2(2) . . ?
C6 C8 Cd1 175.7(3) . . ?
N2 C9 N1 120.9(5) . . ?
N2 C9 N2 125.8(5) . 12_665 ?
N1 C9 N2 113.3(4) . 12_665 ?
C1 O1 Cd1 103.0(4) . 33_545 ?
C1 O1 Cd1 111.2(4) . 16_655 ?
Cd1 O1 Cd1 8.16(13) 33_545 16_655 ?
C1 O2 K2 137.8(4) . 16_655 ?
C1 O2 K1 103.9(4) . 33_545 ?
K2 O2 K1 117.99(18) 16_655 33_545 ?
C8 O3 Cd1 94.5(3) . 46_455 ?
C8 O3 Cd1 87.5(3) . . ?
Cd1 O3 Cd1 8.32(13) 46_455 . ?
C8 O3 K2 154.4(3) . . ?
Cd1 O3 K2 97.06(17) 46_455 . ?
Cd1 O3 K2 105.25(17) . . ?
C8 O3 K2 150.2(3) . 3_657 ?
Cd1 O3 K2 114.61(17) 46_455 3_657 ?
Cd1 O3 K2 122.02(17) . 3_657 ?
K2 O3 K2 23.30(19) . 3_657 ?
C8 O4 Cd1 95.0(3) . . ?
C8 O4 Cd1 89.4(3) . 46_455 ?
Cd1 O4 Cd1 6.7(2) . 46_455 ?
C8 O4 K1 152.9(3) . . ?
Cd1 O4 K1 112.11(14) . . ?
Cd1 O4 K1 117.59(14) 46_455 . ?
K2 O6 K2 167.1(10) 13_557 . ?
K2 O6 K2 170.8(3) 13_557 3_657 ?
K2 O6 K2 17.16(17) . 3_657 ?
K2 O6 K2 17.15(17) 13_557 15_565 ?
K2 O6 K2 170.8(3) . 15_565 ?
K2 O6 K2 163.9(8) 3_657 15_565 ?
C9 N2 C9 114.2(5) . 6_566 ?
K2 K2 O6 122.3(5) 3_657 . ?
K2 K2 O3 85.5(4) 3_657 . ?
O6 K2 O3 147.9(3) . . ?
K2 K2 O3 71.2(3) 3_657 3_657 ?
O6 K2 O3 122.5(3) . 3_657 ?
O3 K2 O3 79.1(2) . 3_657 ?
K2 K2 O2 162.7(3) 3_657 15_565 ?
O6 K2 O2 75.0(4) . 15_565 ?
O3 K2 O2 77.94(18) . 15_565 ?
O3 K2 O2 100.5(2) 3_657 15_565 ?
K2 K2 O6 40.6(4) 3_657 3_657 ?
O6 K2 O6 91.2(9) . 3_657 ?
O3 K2 O6 103.7(4) . 3_657 ?
O3 K2 O6 110.1(3) 3_657 3_657 ?
O2 K2 O6 149.1(3) 15_565 3_657 ?
K2 K2 Cd1 115.96(15) 3_657 46_455 ?
O6 K2 Cd1 121.0(5) . 46_455 ?
O3 K2 Cd1 40.20(12) . 46_455 ?
O3 K2 Cd1 68.12(15) 3_657 46_455 ?
O2 K2 Cd1 47.14(12) 15_565 46_455 ?
O6 K2 Cd1 143.8(4) 3_657 46_455 ?
K2 K2 Cd1 112.88(16) 3_657 . ?
O6 K2 Cd1 124.3(5) . . ?
O3 K2 Cd1 36.79(12) . . ?
O3 K2 Cd1 67.82(14) 3_657 . ?
O2 K2 Cd1 50.10(12) 15_565 . ?
O6 K2 Cd1 140.3(4) 3_657 . ?
Cd1 K2 Cd1 3.54(10) 46_455 . ?
K2 K2 Cd1 51.19(13) 3_657 48_656 ?
O6 K2 Cd1 150.4(2) . 48_656 ?
O3 K2 Cd1 58.80(13) . 48_656 ?
O3 K2 Cd1 30.82(10) 3_657 48_656 ?
O2 K2 Cd1 114.37(18) 15_565 48_656 ?
O6 K2 Cd1 91.3(4) 3_657 48_656 ?
Cd1 K2 Cd1 69.12(10) 46_455 48_656 ?
Cd1 K2 Cd1 66.93(8) . 48_656 ?
K2 K2 K2 127.6(3) 3_657 13_557 ?
O6 K2 K2 6.5(5) . 13_557 ?
O3 K2 K2 144.84(19) . 13_557 ?
O3 K2 K2 119.19(19) 3_657 13_557 ?
O2 K2 K2 69.58(14) 15_565 13_557 ?
O6 K2 K2 97.6(4) 3_657 13_557 ?
Cd1 K2 K2 114.99(9) 46_455 13_557 ?
Cd1 K2 K2 118.36(9) . 13_557 ?
Cd1 K2 K2 148.75(18) 48_656 13_557 ?
K2 K2 K1 149.9(5) 3_657 34_546 ?
O6 K2 K1 67.1(5) . 34_546 ?
O3 K2 K1 97.54(15) . 34_546 ?
O3 K2 K1 80.01(14) 3_657 34_546 ?
O2 K2 K1 31.78(11) 15_565 34_546 ?
O6 K2 K1 157.8(4) 3_657 34_546 ?
Cd1 K2 K1 57.90(9) 46_455 34_546 ?
Cd1 K2 K1 61.43(9) . 34_546 ?
Cd1 K2 K1 105.30(11) 48_656 34_546 ?
K2 K2 K1 60.61(6) 13_557 34_546 ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.062


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 1537708'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-06-22 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         ?
_chemical_formula_sum            'C68 H79.50 Cd3 N16 O39.75 Rb6'
_chemical_formula_weight         2606.99

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'
Rb Rb -0.9393 2.9676 '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      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'

_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_
_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 4932 760 ' '
2 0.500 0.500 0.500 4932 760 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 32 DMF molecules and 16 CH3OH molecules which have been
 treated as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   28.0152(16)
_cell_length_b                   28.0152(16)
_cell_length_c                   28.0152(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21988(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33393
_cell_measurement_theta_min      2.0553
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             10268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.296
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere(Rigaku Crystalclear)'
_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  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77373
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3214
_reflns_number_gt                3082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+55.0701P] 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 
;
 Flack x determined using 1187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3214
_refine_ls_number_parameters     175
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.061
_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 0.44974(18) 0.2469(4) 0.94137(19) 0.0506(11) Uani 0.5 1 d . . P . .
Rb1 Rb 0.5000 0.17645(5) 0.82355(5) 0.0958(6) Uani 1 2 d S T P . .
N1 N 0.6430(3) 0.2745(4) 0.7753(3) 0.085(2) Uani 1 1 d . . . . .
H1A H 0.6252 0.2505 0.7682 0.102 Uiso 1 1 calc R U . . .
C1 C 0.6674(5) 0.3941(5) 0.9049(5) 0.094(4) Uani 1 1 d . . . . .
C2 C 0.6384(4) 0.3575(4) 0.8807(4) 0.078(3) Uani 1 1 d . . . . .
C3 C 0.6544(3) 0.3381(4) 0.8363(4) 0.079(3) Uani 1 1 d . . . . .
H3A H 0.6806 0.3512 0.8205 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6297(4) 0.2987(4) 0.8168(4) 0.082(3) Uani 1 1 d . . . . .
C5 C 0.5874(3) 0.2839(4) 0.8395(4) 0.070(2) Uani 1 1 d . . . . .
H5A H 0.5689 0.2603 0.8252 0.085 Uiso 1 1 calc R U . . .
C6 C 0.5721(4) 0.3033(4) 0.8825(3) 0.067(2) Uani 1 1 d . . . . .
C7 C 0.5979(3) 0.3406(3) 0.9023(4) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.5875 0.3544 0.9307 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5281(3) 0.2834(3) 0.9076(3) 0.0583(19) Uani 1 1 d . . . . .
C9 C 0.6789(4) 0.2825(4) 0.7447(4) 0.073(2) Uani 1 1 d . . . . .
O1 O 0.7031(4) 0.4106(5) 0.8860(4) 0.141(5) Uani 1 1 d . . . . .
O2 O 0.6572(5) 0.4084(4) 0.9459(4) 0.139(5) Uani 1 1 d . . . . .
O3 O 0.5137(2) 0.3035(3) 0.9450(2) 0.0744(17) Uani 1 1 d . . . . .
O4 O 0.5084(2) 0.2482(2) 0.8904(2) 0.0660(15) Uani 1 1 d . . . . .
O5 O 0.4309(4) 0.2532(4) 0.7972(4) 0.125(4) Uani 1 1 d . U . . .
O6 O 0.4301(3) 0.4301(3) 1.0000 0.241(7) Uani 1 2 d DS TU P . .
N2 N 0.7084(3) 0.3187(4) 0.7503(4) 0.086(2) Uani 1 1 d . . . . .
Rb2 Rb 0.4858(3) 0.37793(18) 0.9926(4) 0.188(3) Uani 0.5 1 d . U P . .
O7 O 0.5000 0.5000 1.0000 0.212(7) Uani 1 8 d DS TU P . .


_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 Cd1 0.374(12) 46_455 ?
Cd1 O4 2.178(10) . ?
Cd1 O1 2.332(12) 29_445 ?
Cd1 O1 2.360(12) 15_565 ?
Cd1 O3 2.395(12) . ?
Cd1 O3 2.474(11) 46_455 ?
Cd1 O4 2.513(9) 46_455 ?
Cd1 C8 2.599(13) . ?
Cd1 Rb2 3.901(12) 46_455 ?
Cd1 Rb2 4.068(12) . ?
Cd1 Rb1 4.096(6) . ?
Cd1 Rb2 4.361(11) 48_656 ?
Rb1 O4 2.756(6) 19_666 ?
Rb1 O4 2.756(6) . ?
Rb1 O2 2.872(12) 48_656 ?
Rb1 O2 2.872(12) 29_445 ?
Rb1 O5 2.986(9) 19_666 ?
Rb1 O5 2.986(9) . ?
Rb1 C1 3.327(13) 48_656 ?
Rb1 C1 3.327(13) 29_445 ?
Rb1 C7 3.545(10) 48_656 ?
Rb1 C7 3.545(10) 29_445 ?
Rb1 C2 3.635(10) 48_656 ?
Rb1 C2 3.635(10) 29_445 ?
N1 C9 1.341(13) . ?
N1 C4 1.396(14) . ?
N1 H1A 0.8600 . ?
C1 O1 1.221(16) . ?
C1 O2 1.249(18) . ?
C1 C2 1.473(16) . ?
C1 Rb1 3.327(13) 33_545 ?
C2 C7 1.370(16) . ?
C2 C3 1.431(15) . ?
C2 Rb1 3.635(10) 33_545 ?
C3 C4 1.413(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.409(15) . ?
C5 C6 1.387(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.388(12) . ?
C6 C8 1.526(14) . ?
C7 Rb1 3.545(10) 33_545 ?
C7 H7A 0.9300 . ?
C8 O4 1.230(10) . ?
C8 O3 1.255(11) . ?
C9 N2 1.317(12) . ?
C9 N2 1.373(13) 12_665 ?
O1 Cd1 2.332(12) 33_545 ?
O1 Cd1 2.360(12) 16_655 ?
O2 Rb2 2.715(16) 16_655 ?
O2 Rb1 2.872(12) 33_545 ?
O2 Rb2 3.568(15) 14_667 ?
O3 Cd1 2.474(12) 46_455 ?
O3 Rb2 2.595(11) . ?
O3 Rb2 2.721(10) 3_657 ?
O4 Cd1 2.513(9) 46_455 ?
O6 Rb2 2.147(7) 13_557 ?
O6 Rb2 2.147(7) . ?
O6 Rb2 2.781(7) 3_657 ?
O6 Rb2 2.781(7) 15_565 ?
N2 C9 1.373(13) 6_566 ?
Rb2 Rb2 0.901(13) 3_657 ?
Rb2 O2 2.715(16) 15_565 ?
Rb2 O3 2.721(10) 3_657 ?
Rb2 O6 2.781(7) 3_657 ?
Rb2 O7 3.449(5) . ?
Rb2 O2 3.568(15) 14_667 ?
Rb2 Cd1 3.901(12) 46_455 ?
Rb2 Rb2 4.292(13) 13_557 ?
Rb2 Cd1 4.361(11) 48_656 ?
O7 Rb2 3.449(5) 14_667 ?
O7 Rb2 3.449(5) 13_557 ?
O7 Rb2 3.449(5) 2_665 ?
O7 Rb2 3.449(5) 15_565 ?
O7 Rb2 3.449(5) 4_567 ?
O7 Rb2 3.449(5) 16_655 ?
O7 Rb2 3.449(5) 3_657 ?

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
Cd1 Cd1 O4 151(4) 46_455 . ?
Cd1 Cd1 O1 90(2) 46_455 29_445 ?
O4 Cd1 O1 110.1(4) . 29_445 ?
Cd1 Cd1 O1 81(2) 46_455 15_565 ?
O4 Cd1 O1 84.9(5) . 15_565 ?
O1 Cd1 O1 73.4(7) 29_445 15_565 ?
Cd1 Cd1 O3 98(3) 46_455 . ?
O4 Cd1 O3 56.8(3) . . ?
O1 Cd1 O3 159.6(5) 29_445 . ?
O1 Cd1 O3 89.0(6) 15_565 . ?
Cd1 Cd1 O3 74(3) 46_455 46_455 ?
O4 Cd1 O3 125.9(4) . 46_455 ?
O1 Cd1 O3 87.8(6) 29_445 46_455 ?
O1 Cd1 O3 148.5(5) 15_565 46_455 ?
O3 Cd1 O3 112.5(3) . 46_455 ?
Cd1 Cd1 O4 25(3) 46_455 46_455 ?
O4 Cd1 O4 171.5(4) . 46_455 ?
O1 Cd1 O4 78.4(5) 29_445 46_455 ?
O1 Cd1 O4 98.7(4) 15_565 46_455 ?
O3 Cd1 O4 115.3(3) . 46_455 ?
O3 Cd1 O4 51.9(3) 46_455 46_455 ?
Cd1 Cd1 C8 125(4) 46_455 . ?
O4 Cd1 C8 28.1(3) . . ?
O1 Cd1 C8 136.0(5) 29_445 . ?
O1 Cd1 C8 85.4(6) 15_565 . ?
O3 Cd1 C8 28.7(3) . . ?
O3 Cd1 C8 124.6(3) 46_455 . ?
O4 Cd1 C8 144.0(4) 46_455 . ?
Cd1 Cd1 Rb2 114(3) 46_455 46_455 ?
O4 Cd1 Rb2 89.5(3) . 46_455 ?
O1 Cd1 Rb2 83.2(4) 29_445 46_455 ?
O1 Cd1 Rb2 152.2(4) 15_565 46_455 ?
O3 Cd1 Rb2 110.5(3) . 46_455 ?
O3 Cd1 Rb2 40.8(3) 46_455 46_455 ?
O4 Cd1 Rb2 90.8(4) 46_455 46_455 ?
C8 Cd1 Rb2 102.1(3) . 46_455 ?
Cd1 Cd1 Rb2 61(3) 46_455 . ?
O4 Cd1 Rb2 91.7(4) . . ?
O1 Cd1 Rb2 142.7(4) 29_445 . ?
O1 Cd1 Rb2 79.1(4) 15_565 . ?
O3 Cd1 Rb2 37.1(2) . . ?
O3 Cd1 Rb2 103.9(3) 46_455 . ?
O4 Cd1 Rb2 81.4(3) 46_455 . ?
C8 Cd1 Rb2 64.1(3) . . ?
Rb2 Cd1 Rb2 128.3(2) 46_455 . ?
Cd1 Cd1 Rb1 160.7(7) 46_455 . ?
O4 Cd1 Rb1 38.72(19) . . ?
O1 Cd1 Rb1 73.2(4) 29_445 . ?
O1 Cd1 Rb1 85.2(3) 15_565 . ?
O3 Cd1 Rb1 95.5(3) . . ?
O3 Cd1 Rb1 113.8(4) 46_455 . ?
O4 Cd1 Rb1 148.9(4) 46_455 . ?
C8 Cd1 Rb1 66.8(2) . . ?
Rb2 Cd1 Rb1 73.68(19) 46_455 . ?
Rb2 Cd1 Rb1 129.3(3) . . ?
Cd1 Cd1 Rb2 108(3) 46_455 48_656 ?
O4 Cd1 Rb2 92.3(3) . 48_656 ?
O1 Cd1 Rb2 92.0(5) 29_445 48_656 ?
O1 Cd1 Rb2 163.0(4) 15_565 48_656 ?
O3 Cd1 Rb2 103.5(2) . 48_656 ?
O3 Cd1 Rb2 34.7(2) 46_455 48_656 ?
O4 Cd1 Rb2 86.5(3) 46_455 48_656 ?
C8 Cd1 Rb2 100.0(3) . 48_656 ?
Rb2 Cd1 Rb2 10.78(16) 46_455 48_656 ?
Rb2 Cd1 Rb2 117.82(8) . 48_656 ?
Rb1 Cd1 Rb2 82.14(18) . 48_656 ?
O4 Rb1 O4 176.0(3) 19_666 . ?
O4 Rb1 O2 67.7(2) 19_666 48_656 ?
O4 Rb1 O2 115.5(2) . 48_656 ?
O4 Rb1 O2 115.5(2) 19_666 29_445 ?
O4 Rb1 O2 67.7(2) . 29_445 ?
O2 Rb1 O2 88.1(6) 48_656 29_445 ?
O4 Rb1 O5 72.4(2) 19_666 19_666 ?
O4 Rb1 O5 104.7(2) . 19_666 ?
O2 Rb1 O5 89.9(4) 48_656 19_666 ?
O2 Rb1 O5 170.2(3) 29_445 19_666 ?
O4 Rb1 O5 104.7(2) 19_666 . ?
O4 Rb1 O5 72.4(2) . . ?
O2 Rb1 O5 170.2(3) 48_656 . ?
O2 Rb1 O5 89.9(4) 29_445 . ?
O5 Rb1 O5 93.7(5) 19_666 . ?
O4 Rb1 C1 73.8(2) 19_666 48_656 ?
O4 Rb1 C1 108.2(3) . 48_656 ?
O2 Rb1 C1 21.7(3) 48_656 48_656 ?
O2 Rb1 C1 104.4(4) 29_445 48_656 ?
O5 Rb1 C1 71.5(4) 19_666 48_656 ?
O5 Rb1 C1 165.0(4) . 48_656 ?
O4 Rb1 C1 108.2(3) 19_666 29_445 ?
O4 Rb1 C1 73.8(2) . 29_445 ?
O2 Rb1 C1 104.4(4) 48_656 29_445 ?
O2 Rb1 C1 21.7(3) 29_445 29_445 ?
O5 Rb1 C1 165.0(4) 19_666 29_445 ?
O5 Rb1 C1 71.5(4) . 29_445 ?
C1 Rb1 C1 123.4(6) 48_656 29_445 ?
O4 Rb1 C7 115.3(2) 19_666 48_656 ?
O4 Rb1 C7 67.1(2) . 48_656 ?
O2 Rb1 C7 50.5(2) 48_656 48_656 ?
O2 Rb1 C7 82.4(3) 29_445 48_656 ?
O5 Rb1 C7 88.9(3) 19_666 48_656 ?
O5 Rb1 C7 138.7(2) . 48_656 ?
C1 Rb1 C7 41.8(2) 48_656 48_656 ?
C1 Rb1 C7 103.8(3) 29_445 48_656 ?
O4 Rb1 C7 67.1(2) 19_666 29_445 ?
O4 Rb1 C7 115.3(2) . 29_445 ?
O2 Rb1 C7 82.4(3) 48_656 29_445 ?
O2 Rb1 C7 50.5(2) 29_445 29_445 ?
O5 Rb1 C7 138.7(2) 19_666 29_445 ?
O5 Rb1 C7 88.9(3) . 29_445 ?
C1 Rb1 C7 103.8(3) 48_656 29_445 ?
C1 Rb1 C7 41.8(2) 29_445 29_445 ?
C7 Rb1 C7 115.4(3) 48_656 29_445 ?
O4 Rb1 C2 96.6(2) 19_666 48_656 ?
O4 Rb1 C2 85.0(2) . 48_656 ?
O2 Rb1 C2 40.7(2) 48_656 48_656 ?
O2 Rb1 C2 101.2(3) 29_445 48_656 ?
O5 Rb1 C2 71.3(3) 19_666 48_656 ?
O5 Rb1 C2 149.0(3) . 48_656 ?
C1 Rb1 C2 23.9(3) 48_656 48_656 ?
C1 Rb1 C2 122.8(3) 29_445 48_656 ?
C7 Rb1 C2 22.0(2) 48_656 48_656 ?
C7 Rb1 C2 120.5(2) 29_445 48_656 ?
O4 Rb1 C2 85.0(2) 19_666 29_445 ?
O4 Rb1 C2 96.6(2) . 29_445 ?
O2 Rb1 C2 101.2(3) 48_656 29_445 ?
O2 Rb1 C2 40.7(2) 29_445 29_445 ?
O5 Rb1 C2 149.0(3) 19_666 29_445 ?
O5 Rb1 C2 71.3(3) . 29_445 ?
C1 Rb1 C2 122.8(3) 48_656 29_445 ?
C1 Rb1 C2 23.9(3) 29_445 29_445 ?
C7 Rb1 C2 120.5(2) 48_656 29_445 ?
C7 Rb1 C2 22.0(2) 29_445 29_445 ?
C2 Rb1 C2 133.8(3) 48_656 29_445 ?
C9 N1 C4 130.6(9) . . ?
C9 N1 H1A 114.7 . . ?
C4 N1 H1A 114.7 . . ?
O1 C1 O2 117.6(11) . . ?
O1 C1 C2 121.0(13) . . ?
O2 C1 C2 121.3(12) . . ?
O1 C1 Rb1 120.6(10) . 33_545 ?
O2 C1 Rb1 58.2(8) . 33_545 ?
C2 C1 Rb1 89.9(7) . 33_545 ?
C7 C2 C3 120.9(9) . . ?
C7 C2 C1 119.6(10) . . ?
C3 C2 C1 119.4(11) . . ?
C7 C2 Rb1 75.3(6) . 33_545 ?
C3 C2 Rb1 127.4(7) . 33_545 ?
C1 C2 Rb1 66.2(6) . 33_545 ?
C4 C3 C2 118.6(10) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
N1 C4 C5 117.3(9) . . ?
N1 C4 C3 124.8(10) . . ?
C5 C4 C3 117.9(10) . . ?
C6 C5 C4 122.5(8) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C7 118.8(9) . . ?
C5 C6 C8 120.5(8) . . ?
C7 C6 C8 120.7(9) . . ?
C2 C7 C6 120.9(10) . . ?
C2 C7 Rb1 82.7(6) . 33_545 ?
C6 C7 Rb1 122.0(7) . 33_545 ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
Rb1 C7 H7A 65.8 33_545 . ?
O4 C8 O3 123.0(9) . . ?
O4 C8 C6 118.2(8) . . ?
O3 C8 C6 118.8(7) . . ?
O4 C8 Cd1 56.6(5) . . ?
O3 C8 Cd1 66.6(5) . . ?
C6 C8 Cd1 173.7(6) . . ?
N2 C9 N1 121.6(10) . . ?
N2 C9 N2 125.0(12) . 12_665 ?
N1 C9 N2 113.4(9) . 12_665 ?
C1 O1 Cd1 103.9(9) . 33_545 ?
C1 O1 Cd1 112.2(9) . 16_655 ?
Cd1 O1 Cd1 9.1(3) 33_545 16_655 ?
C1 O2 Rb2 141.5(10) . 16_655 ?
C1 O2 Rb1 100.1(10) . 33_545 ?
Rb2 O2 Rb1 118.3(4) 16_655 33_545 ?
C1 O2 Rb2 140.8(9) . 14_667 ?
Rb2 O2 Rb2 5.31(11) 16_655 14_667 ?
Rb1 O2 Rb2 119.0(4) 33_545 14_667 ?
C8 O3 Cd1 84.7(5) . . ?
C8 O3 Cd1 92.9(5) . 46_455 ?
Cd1 O3 Cd1 8.6(3) . 46_455 ?
C8 O3 Rb2 152.3(6) . . ?
Cd1 O3 Rb2 109.1(3) . . ?
Cd1 O3 Rb2 100.6(3) 46_455 . ?
C8 O3 Rb2 151.4(6) . 3_657 ?
Cd1 O3 Rb2 122.6(4) . 3_657 ?
Cd1 O3 Rb2 114.1(3) 46_455 3_657 ?
Rb2 O3 Rb2 19.3(3) . 3_657 ?
C8 O4 Cd1 95.3(6) . . ?
C8 O4 Cd1 91.7(6) . 46_455 ?
Cd1 O4 Cd1 4.1(5) . 46_455 ?
C8 O4 Rb1 153.0(6) . . ?
Cd1 O4 Rb1 111.7(3) . . ?
Cd1 O4 Rb1 115.2(3) 46_455 . ?
Rb2 O6 Rb2 176.4(7) 13_557 . ?
Rb2 O6 Rb2 162.1(6) 13_557 3_657 ?
Rb2 O6 Rb2 15.0(3) . 3_657 ?
Rb2 O6 Rb2 15.0(3) 13_557 15_565 ?
Rb2 O6 Rb2 162.1(6) . 15_565 ?
Rb2 O6 Rb2 153.7(6) 3_657 15_565 ?
C9 N2 C9 114.9(11) . 6_566 ?
Rb2 Rb2 O6 126.7(9) 3_657 . ?
Rb2 Rb2 O3 88.3(8) 3_657 . ?
O6 Rb2 O3 144.7(4) . . ?
Rb2 Rb2 O2 158.5(4) 3_657 15_565 ?
O6 Rb2 O2 73.4(4) . 15_565 ?
O3 Rb2 O2 72.7(3) . 15_565 ?
Rb2 Rb2 O3 72.4(8) 3_657 3_657 ?
O6 Rb2 O3 117.6(5) . 3_657 ?
O3 Rb2 O3 73.3(3) . 3_657 ?
O2 Rb2 O3 92.1(3) 15_565 3_657 ?
Rb2 Rb2 O6 38.2(7) 3_657 3_657 ?
O6 Rb2 O6 104.4(6) . 3_657 ?
O3 Rb2 O6 101.8(4) . 3_657 ?
O2 Rb2 O6 154.5(5) 15_565 3_657 ?
O3 Rb2 O6 110.5(3) 3_657 3_657 ?
Rb2 Rb2 O7 82.50(11) 3_657 . ?
O6 Rb2 O7 53.3(4) . . ?
O3 Rb2 O7 142.4(4) . . ?
O2 Rb2 O7 118.7(3) 15_565 . ?
O3 Rb2 O7 136.1(4) 3_657 . ?
O6 Rb2 O7 51.4(3) 3_657 . ?
Rb2 Rb2 O2 16.2(3) 3_657 14_667 ?
O6 Rb2 O2 138.0(4) . 14_667 ?
O3 Rb2 O2 77.1(3) . 14_667 ?
O2 Rb2 O2 142.8(4) 15_565 14_667 ?
O3 Rb2 O2 58.2(3) 3_657 14_667 ?
O6 Rb2 O2 53.5(3) 3_657 14_667 ?
O7 Rb2 O2 98.5(2) . 14_667 ?
Rb2 Rb2 Cd1 115.1(2) 3_657 46_455 ?
O6 Rb2 Cd1 114.2(4) . 46_455 ?
O3 Rb2 Cd1 38.56(19) . 46_455 ?
O2 Rb2 Cd1 43.4(3) 15_565 46_455 ?
O3 Rb2 Cd1 60.8(2) 3_657 46_455 ?
O6 Rb2 Cd1 139.9(4) 3_657 46_455 ?
O7 Rb2 Cd1 160.8(2) . 46_455 ?
O2 Rb2 Cd1 99.6(2) 14_667 46_455 ?
Rb2 Rb2 Cd1 112.5(3) 3_657 . ?
O6 Rb2 Cd1 118.0(4) . . ?
O3 Rb2 Cd1 33.79(18) . . ?
O2 Rb2 Cd1 46.0(3) 15_565 . ?
O3 Rb2 Cd1 62.4(2) 3_657 . ?
O6 Rb2 Cd1 135.3(4) 3_657 . ?
O7 Rb2 Cd1 160.8(3) . . ?
O2 Rb2 Cd1 97.4(2) 14_667 . ?
Cd1 Rb2 Cd1 4.82(19) 46_455 . ?
Rb2 Rb2 Rb2 125.4(8) 3_657 13_557 ?
O6 Rb2 Rb2 1.8(4) . 13_557 ?
O3 Rb2 Rb2 145.9(4) . 13_557 ?
O2 Rb2 Rb2 74.9(3) 15_565 13_557 ?
O3 Rb2 Rb2 118.7(4) 3_657 13_557 ?
O6 Rb2 Rb2 102.6(3) 3_657 13_557 ?
O7 Rb2 Rb2 51.52(12) . 13_557 ?
O2 Rb2 Rb2 137.0(4) 14_667 13_557 ?
Cd1 Rb2 Rb2 115.88(13) 46_455 13_557 ?
Cd1 Rb2 Rb2 119.65(14) . 13_557 ?
Rb2 Rb2 Cd1 54.1(2) 3_657 48_656 ?
O6 Rb2 Cd1 148.2(4) . 48_656 ?
O3 Rb2 Cd1 53.5(2) . 48_656 ?
O2 Rb2 Cd1 105.2(3) 15_565 48_656 ?
O3 Rb2 Cd1 31.20(18) 3_657 48_656 ?
O6 Rb2 Cd1 89.8(3) 3_657 48_656 ?
O7 Rb2 Cd1 135.9(2) . 48_656 ?
O2 Rb2 Cd1 37.9(2) 14_667 48_656 ?
Cd1 Rb2 Cd1 62.87(17) 46_455 48_656 ?
Cd1 Rb2 Cd1 61.51(8) . 48_656 ?
Rb2 Rb2 Cd1 149.1(4) 13_557 48_656 ?
Rb2 O7 Rb2 173.1(3) 14_667 13_557 ?
Rb2 O7 Rb2 76.9(2) 14_667 2_665 ?
Rb2 O7 Rb2 103.5(2) 13_557 2_665 ?
Rb2 O7 Rb2 166.7(2) 14_667 15_565 ?
Rb2 O7 Rb2 15.0(2) 13_557 15_565 ?
Rb2 O7 Rb2 89.79(2) 2_665 15_565 ?
Rb2 O7 Rb2 89.79(2) 14_667 4_567 ?
Rb2 O7 Rb2 89.79(2) 13_557 4_567 ?
Rb2 O7 Rb2 15.0(2) 2_665 4_567 ?
Rb2 O7 Rb2 76.9(2) 15_565 4_567 ?
Rb2 O7 Rb2 15.0(2) 14_667 16_655 ?
Rb2 O7 Rb2 166.7(2) 13_557 16_655 ?
Rb2 O7 Rb2 89.79(2) 2_665 16_655 ?
Rb2 O7 Rb2 173.1(3) 15_565 16_655 ?
Rb2 O7 Rb2 103.5(2) 4_567 16_655 ?
Rb2 O7 Rb2 89.79(2) 14_667 3_657 ?
Rb2 O7 Rb2 89.79(2) 13_557 3_657 ?
Rb2 O7 Rb2 166.7(2) 2_665 3_657 ?
Rb2 O7 Rb2 103.5(2) 15_565 3_657 ?
Rb2 O7 Rb2 173.1(3) 4_567 3_657 ?
Rb2 O7 Rb2 76.9(2) 16_655 3_657 ?
Rb2 O7 Rb2 103.5(2) 14_667 . ?
Rb2 O7 Rb2 77.0(2) 13_557 . ?
Rb2 O7 Rb2 173.1(3) 2_665 . ?
Rb2 O7 Rb2 89.79(2) 15_565 . ?
Rb2 O7 Rb2 166.7(2) 4_567 . ?
Rb2 O7 Rb2 89.79(2) 16_655 . ?
Rb2 O7 Rb2 15.0(2) 3_657 . ?

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.086

