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

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

data_1G1
_database_code_depnum_ccdc_archive 'CCDC 1433269'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-02-24 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            'C53 H68 Br10 Cd N8 O'
_chemical_formula_weight         1744.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   9.6221(9)
_cell_length_b                   24.191(3)
_cell_length_c                   13.9910(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.128(6)
_cell_angle_gamma                90
_cell_volume                     3248.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5176
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      65.07

_exptl_crystal_description       micro-plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    10.221
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17743
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         65.810
_diffrn_reflns_theta_full        65.810
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             5576
_reflns_number_gt                4144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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+21.0139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     344
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C2S C 0.143(4) 0.7500 0.687(3) 0.099(15) Uiso 0.5 2 d DS . P . .
Cd1 Cd 0.99464(7) 0.7500 0.23848(6) 0.0231(2) Uani 1 2 d S T P . .
Br4 Br 0.71765(11) 0.7500 0.24152(9) 0.0244(3) Uani 1 2 d S T P . .
Br5 Br 0.99383(7) 0.62962(3) 0.23848(6) 0.0256(2) Uani 1 1 d . . . . .
Br2 Br 1.27166(11) 0.7500 0.23677(9) 0.0239(3) Uani 1 2 d S T P . .
Br3 Br 0.97206(13) 0.7500 0.03896(9) 0.0303(3) Uani 1 2 d S T P . .
Br6 Br 0.49931(7) 0.59643(4) 0.24003(6) 0.0276(2) Uani 1 1 d . . . . .
Br1 Br 1.01793(13) 0.7500 0.43863(9) 0.0312(3) Uani 1 2 d S T P . .
Br7 Br 0.51466(15) 0.7500 0.48798(12) 0.0443(4) Uani 1 2 d S T P . .
Br8 Br 0.46256(16) 0.7500 0.99073(12) 0.0478(4) Uani 1 2 d S T P . .
N1 N 0.7013(7) 0.6551(3) 1.0789(5) 0.0347(17) Uani 1 1 d . . . . .
H1A H 0.6474 0.6846 1.0595 0.052 Uiso 1 1 calc R U . . .
H1B H 0.7861 0.6674 1.1030 0.052 Uiso 1 1 calc R U . . .
H1C H 0.6593 0.6361 1.1250 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7191(8) 0.6188(3) 0.9971(6) 0.0262(18) Uani 1 1 d . . . . .
C3 C 0.7546(8) 0.5524(3) 0.8387(6) 0.0268(18) Uani 1 1 d . . . . .
C2 C 0.6077(9) 0.6063(5) 0.9357(7) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.5184 0.6209 0.9462 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8641(8) 0.5634(4) 0.9035(7) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.9531 0.5481 0.8941 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8475(9) 0.5967(4) 0.9831(8) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.9246 0.6040 1.0275 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6244(9) 0.5718(5) 0.8566(7) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.5457 0.5618 0.8154 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7734(9) 0.5207(4) 0.7476(6) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.7005 0.4919 0.7398 0.039 Uiso 1 1 calc R U . . .
H7B H 0.8650 0.5019 0.7535 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7658(9) 0.5571(3) 0.6575(6) 0.0293(19) Uani 1 1 d . . . . .
C12 C 0.7073(10) 0.5678(4) 0.4867(7) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.6715 0.5525 0.4274 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7530(10) 0.6220(4) 0.4927(6) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.7152(9) 0.5363(4) 0.5695(6) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.6847 0.4990 0.5659 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8033(10) 0.6449(4) 0.5789(7) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.8341 0.6822 0.5819 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8082(10) 0.6122(4) 0.6621(7) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.8407 0.6277 0.7219 0.046 Uiso 1 1 calc R U . . .
N2 N 0.7422(8) 0.6574(3) 0.4073(5) 0.0412(19) Uani 1 1 d . . . . .
H2A H 0.6948 0.6888 0.4201 0.062 Uiso 1 1 calc R U . . .
H2B H 0.6959 0.6389 0.3581 0.062 Uiso 1 1 calc R U . . .
H2C H 0.8291 0.6664 0.3908 0.062 Uiso 1 1 calc R U . . .
N3 N 0.2813(7) 0.6532(3) 0.3957(5) 0.0310(16) Uani 1 1 d . . . . .
H3A H 0.3175 0.6864 0.4154 0.047 Uiso 1 1 calc R U . . .
H3B H 0.1969 0.6585 0.3634 0.047 Uiso 1 1 calc R U . . .
H3C H 0.3400 0.6365 0.3564 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2644(8) 0.6177(3) 0.4797(6) 0.0277(18) Uani 1 1 d . . . . .
C17 C 0.2299(8) 0.5533(3) 0.6413(6) 0.0267(18) Uani 1 1 d . . . . .
C16 C 0.3577(9) 0.5760(5) 0.6250(7) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.4356 0.5688 0.6689 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3745(8) 0.6088(5) 0.5466(7) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.4624 0.6254 0.5383 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1373(9) 0.5944(4) 0.4919(7) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.0612 0.6001 0.4459 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1212(9) 0.5619(4) 0.5730(7) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.0333 0.5454 0.5814 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2109(9) 0.5212(3) 0.7317(6) 0.0299(19) Uani 1 1 d . . . . .
H20A H 0.2828 0.4919 0.7381 0.036 Uiso 1 1 calc R U . . .
H20B H 0.1188 0.5028 0.7254 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2201(8) 0.5560(3) 0.8238(6) 0.0288(19) Uani 1 1 d . . . . .
C25 C 0.2344(9) 0.6183(4) 0.9897(6) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.1853(10) 0.6119(4) 0.8214(7) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.1575 0.6289 0.7619 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2638(9) 0.5325(4) 0.9096(7) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.2889 0.4946 0.9116 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2723(10) 0.5628(4) 0.9930(7) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.3037 0.5461 1.0521 0.045 Uiso 1 1 calc R U . . .
N4 N 0.2481(8) 0.6522(3) 1.0777(5) 0.0401(19) Uani 1 1 d . . . . .
H4A H 0.2906 0.6847 1.0651 0.060 Uiso 1 1 calc R U . . .
H4B H 0.3000 0.6336 1.1242 0.060 Uiso 1 1 calc R U . . .
H4C H 0.1620 0.6591 1.0980 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1907(9) 0.6430(4) 0.9052(6) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.1645 0.6809 0.9035 0.042 Uiso 1 1 calc R U . . .
C1S C -0.121(4) 0.7500 0.781(4) 0.117(18) Uiso 0.5 2 d DS . P . .
O1S O 0.0112(19) 0.7500 0.7363(14) 0.136(7) Uiso 1 2 d DS . 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
C2S O1S 1.487(19) . ?
Cd1 Br2 2.6674(13) . ?
Cd1 Br4 2.6686(13) . ?
Cd1 Br3 2.7843(14) . ?
Cd1 Br1 2.7931(15) . ?
Cd1 Br5 2.9122(9) . ?
Cd1 Br5 2.9123(9) 4_575 ?
N1 C1 1.463(10) . ?
C1 C2 1.359(12) . ?
C1 C5 1.373(12) . ?
C3 C4 1.366(12) . ?
C3 C6 1.378(11) . ?
C3 C7 1.509(11) . ?
C2 C6 1.404(13) . ?
C4 C5 1.392(13) . ?
C7 C8 1.535(12) . ?
C8 C11 1.385(13) . ?
C8 C9 1.393(12) . ?
C12 C11 1.383(13) . ?
C12 C13 1.385(13) . ?
C13 C10 1.382(13) . ?
C13 N2 1.467(11) . ?
C10 C9 1.405(13) . ?
N3 C14 1.474(10) . ?
C14 C19 1.369(12) . ?
C14 C15 1.378(12) . ?
C17 C18 1.380(12) . ?
C17 C16 1.381(11) . ?
C17 C20 1.507(11) . ?
C16 C15 1.372(12) . ?
C19 C18 1.398(13) . ?
C20 C21 1.535(11) . ?
C21 C23 1.366(13) . ?
C21 C22 1.393(12) . ?
C25 C26 1.365(13) . ?
C25 C24 1.390(13) . ?
C25 N4 1.476(11) . ?
C22 C26 1.391(13) . ?
C23 C24 1.376(13) . ?
C1S O1S 1.462(14) . ?

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
Br2 Cd1 Br4 179.60(5) . . ?
Br2 Cd1 Br3 89.82(4) . . ?
Br4 Cd1 Br3 90.58(4) . . ?
Br2 Cd1 Br1 90.05(4) . . ?
Br4 Cd1 Br1 89.55(4) . . ?
Br3 Cd1 Br1 179.87(4) . . ?
Br2 Cd1 Br5 90.154(19) . . ?
Br4 Cd1 Br5 89.846(19) . . ?
Br3 Cd1 Br5 90.00(2) . . ?
Br1 Cd1 Br5 90.00(2) . . ?
Br2 Cd1 Br5 90.154(19) . 4_575 ?
Br4 Cd1 Br5 89.846(19) . 4_575 ?
Br3 Cd1 Br5 90.00(2) . 4_575 ?
Br1 Cd1 Br5 90.00(2) . 4_575 ?
Br5 Cd1 Br5 179.69(4) . 4_575 ?
C2 C1 C5 119.9(8) . . ?
C2 C1 N1 119.8(7) . . ?
C5 C1 N1 120.2(8) . . ?
C4 C3 C6 118.7(8) . . ?
C4 C3 C7 121.8(7) . . ?
C6 C3 C7 119.5(8) . . ?
C1 C2 C6 120.1(8) . . ?
C3 C4 C5 121.1(8) . . ?
C1 C5 C4 119.7(8) . . ?
C3 C6 C2 120.2(9) . . ?
C3 C7 C8 113.7(7) . . ?
C11 C8 C9 118.1(8) . . ?
C11 C8 C7 121.0(8) . . ?
C9 C8 C7 120.9(8) . . ?
C11 C12 C13 118.2(9) . . ?
C10 C13 C12 121.4(9) . . ?
C10 C13 N2 118.5(8) . . ?
C12 C13 N2 120.0(9) . . ?
C12 C11 C8 122.6(9) . . ?
C13 C10 C9 119.1(9) . . ?
C8 C9 C10 120.5(9) . . ?
C19 C14 C15 120.1(8) . . ?
C19 C14 N3 119.3(8) . . ?
C15 C14 N3 120.6(7) . . ?
C18 C17 C16 117.7(8) . . ?
C18 C17 C20 121.8(7) . . ?
C16 C17 C20 120.5(8) . . ?
C15 C16 C17 121.3(8) . . ?
C16 C15 C14 120.2(8) . . ?
C14 C19 C18 119.0(8) . . ?
C17 C18 C19 121.5(8) . . ?
C17 C20 C21 114.8(7) . . ?
C23 C21 C22 118.8(8) . . ?
C23 C21 C20 120.3(8) . . ?
C22 C21 C20 120.8(8) . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 N4 118.8(8) . . ?
C24 C25 N4 120.1(8) . . ?
C26 C22 C21 120.8(9) . . ?
C21 C23 C24 121.3(8) . . ?
C23 C24 C25 119.1(9) . . ?
C25 C26 C22 118.9(8) . . ?
C1S O1S C2S 178(3) . . ?

_refine_diff_density_max         2.726
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.205


# start Validation Reply Form
_vrf_PLAT112_1G1                 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        A        100 %Fit  
RESPONSE: We have observed that at RT the space group is C2/m, but on going to 100 K a phase transition occurs. At 100 K the structure is solved using P21/m and this pseudo symmetry might be due to guest dynamics in the channel. 
;
_vrf_PLAT113_1G1                 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/m Check 
RESPONSE: See above answer.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1G2
_database_code_depnum_ccdc_archive 'CCDC 1433270'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-02-24 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            'C54 H68.40 Br10 Cd N9 O0.70'
_chemical_formula_weight         1766.27

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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   9.5850(19)
_cell_length_b                   24.232(5)
_cell_length_c                   14.047(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.31(3)
_cell_angle_gamma                90
_cell_volume                     3253.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7784
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      59.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.048
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.1294
_exptl_absorpt_correction_T_max  0.1346
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Alba-CELLS, Barcelona, Catalonia'
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4721
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.497
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4721
_reflns_number_gt                3986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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)+(0.1511P)²+9.9189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4721
_refine_ls_number_parameters     360
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.010
_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
Br1 Br 0.71580(12) 0.7500 0.24114(9) 0.0370(4) Uani 1 2 d S T P . .
Br2 Br 0.97024(13) 0.7500 0.03961(9) 0.0412(4) Uani 1 2 d S T P . .
Br3 Br 1.27086(12) 0.7500 0.23670(9) 0.0360(4) Uani 1 2 d S T P . .
Br4 Br 1.01767(13) 0.7500 0.43790(9) 0.0416(4) Uani 1 2 d S T P . .
Br5 Br 0.99221(8) 0.62880(4) 0.23855(6) 0.0398(3) Uani 1 1 d . . . . .
Br6 Br 0.51590(15) 0.7500 0.48579(11) 0.0553(5) Uani 1 2 d S T P . .
Br7 Br 0.49809(8) 0.59523(4) 0.23982(7) 0.0452(4) Uani 1 1 d . . . . .
Br8 Br 0.45947(17) 0.7500 0.99216(12) 0.0614(5) Uani 1 2 d S T P . .
C1 C 0.2630(9) 0.6179(4) 0.4801(7) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.1358(10) 0.5932(5) 0.4905(8) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.0603 0.5978 0.4434 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1205(9) 0.5618(4) 0.5706(7) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.0332 0.5443 0.5780 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2293(9) 0.5549(4) 0.6411(6) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.3549(10) 0.5775(5) 0.6242(7) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.4329 0.5711 0.6686 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3728(10) 0.6091(5) 0.5459(7) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.4616 0.6249 0.5370 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2096(10) 0.5219(4) 0.7321(6) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.1170 0.5037 0.7258 0.052 Uiso 1 1 calc R U . . .
H7B H 0.2817 0.4926 0.7387 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2195(9) 0.5568(4) 0.8219(6) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.2633(11) 0.5333(4) 0.9097(8) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.2881 0.4954 0.9119 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2719(12) 0.5629(4) 0.9923(8) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.3042 0.5460 1.0510 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2328(10) 0.6182(4) 0.9896(7) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.1908(10) 0.6434(4) 0.9060(7) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.1655 0.6813 0.9050 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1852(10) 0.6123(4) 0.8205(7) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.1577 0.6297 0.7614 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7515(10) 0.6221(4) 0.4920(7) 0.046(2) Uani 1 1 d . . . . .
C15 C 0.8011(10) 0.6456(4) 0.5773(7) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.8301 0.6831 0.5797 0.063 Uiso 1 1 calc R U . . .
C16 C 0.8079(10) 0.6132(4) 0.6607(7) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.8427 0.6290 0.7196 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7642(9) 0.5579(4) 0.6583(7) 0.042(2) Uani 1 1 d . . . . .
C18 C 0.7143(11) 0.5371(4) 0.5697(7) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.6842 0.4997 0.5666 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7059(11) 0.5671(4) 0.4871(7) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.6705 0.5512 0.4283 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7756(10) 0.5215(4) 0.7475(7) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.7050 0.4917 0.7401 0.056 Uiso 1 1 calc R U . . .
H20B H 0.8693 0.5042 0.7539 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7533(9) 0.5542(4) 0.8379(6) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.8620(10) 0.5644(5) 0.9060(9) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.9511 0.5484 0.8987 0.077 Uiso 1 1 calc R U . . .
C23 C 0.8438(11) 0.5968(5) 0.9831(8) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.9206 0.6040 1.0282 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7172(9) 0.6188(4) 0.9961(7) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.6085(11) 0.6056(6) 0.9351(8) 0.072(4) Uani 1 1 d . . . . .
H25 H 0.5182 0.6193 0.9458 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6249(10) 0.5724(6) 0.8568(8) 0.070(4) Uani 1 1 d . . . . .
H26 H 0.5455 0.5623 0.8160 0.083 Uiso 1 1 calc R U . . .
C1S C 0.0547(11) 0.7500 0.7237(10) 0.035(3) Uani 1 2 d DS T P . .
C3S C 0.187(2) 0.7500 0.6763(16) 0.20(2) Uani 1 2 d DS T P . .
H3S1 H 0.2619 0.7342 0.7194 0.307 Uiso 0.5 1 calc R U P . .
H3S2 H 0.2117 0.7880 0.6601 0.307 Uiso 0.5 1 calc R U P . .
H3S3 H 0.1760 0.7278 0.6179 0.307 Uiso 0.5 1 calc R U P . .
Cd1 Cd 0.99327(7) 0.7500 0.23812(6) 0.0368(3) Uani 1 2 d S T P . .
N1 N 0.2458(9) 0.6513(4) 1.0780(6) 0.056(2) Uani 1 1 d . . . . .
H1A H 0.2835 0.6847 1.0656 0.083 Uiso 1 1 calc R U . . .
H1B H 0.3022 0.6334 1.1230 0.083 Uiso 1 1 calc R U . . .
H1C H 0.1597 0.6561 1.0999 0.083 Uiso 1 1 calc R U . . .
N2 N 0.2815(8) 0.6527(3) 0.3948(5) 0.0437(18) Uani 1 1 d . . . . .
H2A H 0.3213 0.6323 0.3498 0.066 Uiso 1 1 calc R U . . .
H2B H 0.3379 0.6819 0.4118 0.066 Uiso 1 1 calc R U . . .
H2C H 0.1967 0.6654 0.3707 0.066 Uiso 1 1 calc R U . . .
N3 N 0.6983(8) 0.6547(3) 1.0806(6) 0.053(2) Uani 1 1 d . . . . .
H3A H 0.6481 0.6852 1.0617 0.080 Uiso 1 1 calc R U . . .
H3B H 0.7836 0.6652 1.1074 0.080 Uiso 1 1 calc R U . . .
H3C H 0.6519 0.6356 1.1242 0.080 Uiso 1 1 calc R U . . .
N4 N 0.7405(9) 0.6560(3) 0.4057(6) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.7127 0.6347 0.3545 0.077 Uiso 1 1 calc R U . . .
H4B H 0.8254 0.6713 0.3968 0.077 Uiso 1 1 calc R U . . .
H4C H 0.6767 0.6833 0.4121 0.077 Uiso 1 1 calc R U . . .
N1S N -0.0471(14) 0.7500 0.7532(10) 0.118(8) Uani 1 2 d DS T P . .
O1S O 0.757(2) 0.7500 0.8109(14) 0.112(7) Uani 0.7 2 d S T 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
Br1 Cd1 2.6631(14) . ?
Br2 Cd1 2.7806(16) . ?
Br3 Cd1 2.6623(14) . ?
Br4 Cd1 2.7984(16) . ?
Br5 Cd1 2.9369(11) . ?
C1 C6 1.364(13) . ?
C1 C2 1.376(14) . ?
C1 N2 1.487(11) . ?
C2 C3 1.376(14) . ?
C3 C4 1.394(13) . ?
C4 C5 1.360(13) . ?
C4 C7 1.531(13) . ?
C5 C6 1.361(14) . ?
C7 C8 1.516(13) . ?
C8 C13 1.384(13) . ?
C8 C9 1.393(14) . ?
C9 C10 1.362(15) . ?
C10 C11 1.391(15) . ?
C11 C12 1.357(14) . ?
C11 N1 1.476(12) . ?
C12 C13 1.416(14) . ?
C14 C19 1.401(14) . ?
C14 C15 1.379(14) . ?
C14 N4 1.463(12) . ?
C15 C16 1.409(14) . ?
C16 C17 1.403(14) . ?
C17 C18 1.393(14) . ?
C17 C20 1.529(13) . ?
C18 C19 1.367(14) . ?
C20 C21 1.525(13) . ?
C21 C26 1.352(13) . ?
C21 C22 1.382(14) . ?
C22 C23 1.360(15) . ?
C23 C24 1.351(14) . ?
C24 C25 1.337(15) . ?
C24 N3 1.494(12) . ?
C25 C26 1.381(15) . ?
C1S N1S 1.089(10) . ?
C1S C3S 1.478(10) . ?
Cd1 Br5 2.9369(11) 4_575 ?

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
C6 C1 C2 120.3(9) . . ?
C6 C1 N2 120.2(8) . . ?
C2 C1 N2 119.5(8) . . ?
C3 C2 C1 118.5(9) . . ?
C2 C3 C4 121.8(9) . . ?
C5 C4 C3 116.9(9) . . ?
C5 C4 C7 121.5(8) . . ?
C3 C4 C7 121.6(8) . . ?
C6 C5 C4 122.3(9) . . ?
C5 C6 C1 119.9(9) . . ?
C8 C7 C4 113.6(8) . . ?
C13 C8 C9 117.8(9) . . ?
C13 C8 C7 122.0(8) . . ?
C9 C8 C7 120.3(8) . . ?
C10 C9 C8 122.3(9) . . ?
C9 C10 C11 118.9(10) . . ?
C12 C11 C10 121.3(10) . . ?
C12 C11 N1 119.0(9) . . ?
C10 C11 N1 119.6(9) . . ?
C11 C12 C13 119.0(9) . . ?
C8 C13 C12 120.7(9) . . ?
C19 C14 C15 121.5(9) . . ?
C19 C14 N4 119.4(9) . . ?
C15 C14 N4 119.0(9) . . ?
C14 C15 C16 118.8(9) . . ?
C15 C16 C17 121.2(9) . . ?
C18 C17 C16 116.7(9) . . ?
C18 C17 C20 121.4(9) . . ?
C16 C17 C20 121.8(9) . . ?
C19 C18 C17 124.0(9) . . ?
C18 C19 C14 117.8(9) . . ?
C21 C20 C17 112.2(8) . . ?
C26 C21 C22 117.1(9) . . ?
C26 C21 C20 121.3(9) . . ?
C22 C21 C20 121.5(8) . . ?
C23 C22 C21 121.3(10) . . ?
C24 C23 C22 120.4(10) . . ?
C25 C24 C23 118.9(9) . . ?
C25 C24 N3 120.9(8) . . ?
C23 C24 N3 120.1(9) . . ?
C24 C25 C26 121.3(10) . . ?
C21 C26 C25 120.4(10) . . ?
N1S C1S C3S 175.5(19) . . ?
Br3 Cd1 Br1 179.52(5) . . ?
Br3 Cd1 Br2 89.80(5) . . ?
Br1 Cd1 Br2 90.68(5) . . ?
Br3 Cd1 Br4 89.96(5) . . ?
Br1 Cd1 Br4 89.56(5) . . ?
Br2 Cd1 Br4 179.76(4) . . ?
Br3 Cd1 Br5 90.206(19) . 4_575 ?
Br1 Cd1 Br5 89.793(19) . 4_575 ?
Br2 Cd1 Br5 90.12(2) . 4_575 ?
Br4 Cd1 Br5 89.88(2) . 4_575 ?
Br3 Cd1 Br5 90.206(19) . . ?
Br1 Cd1 Br5 89.793(19) . . ?
Br2 Cd1 Br5 90.12(2) . . ?
Br4 Cd1 Br5 89.88(2) . . ?
Br5 Cd1 Br5 179.53(4) 4_575 . ?

_refine_diff_density_max         3.147
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.262

# start Validation Reply Form
_vrf_PLAT430_1G2                 
;
PROBLEM: Short Inter D...A Contact  O1S    ..  N1S     ..       2.10 Ang.  
RESPONSE: This short contact is due to strong hydrogen bond interaction among the guest molecules in the channel.

;
_vrf_PLAT973_1G2                 
;
PROBLEM: Check Calcd Positive Residual Density on     Cd1       2.26 eA-3  
RESPONSE: The residual electron density is near the metal atom due to the strong diffraction and synchroton data.
 Using smaller crystals and laboratory data, is not possible to resolve the guest content properly. 
;
# end Validation Reply Form
