# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a7738_sqz
_database_code_depnum_ccdc_archive 'CCDC 745394'
_audit_update_record             
;
2009-08-25 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H74 Cd N8 O12'
_chemical_formula_sum            'C80 H74 Cd N8 O12'
_chemical_formula_weight         1451.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/n

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

_cell_length_a                   12.78320(10)
_cell_length_b                   12.78320(10)
_cell_length_c                   32.5345(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5316.47(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5302
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      25.01

_exptl_crystal_description       'light yellow'
_exptl_crystal_colour            cubic
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38702
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4706
_reflns_number_gt                2881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4706
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.5697(5) 0.6750(6) 0.7910(2) 0.110(2) Uani 1 1 d . . .
C13 C 0.9581(4) 0.2539(3) 0.95121(14) 0.0749(13) Uani 1 1 d . . .
C17 C 0.9442(6) 0.1472(4) 0.9308(2) 0.112(2) Uani 1 1 d . . .
C18 C 0.9605(10) 0.1480(6) 0.8869(2) 0.248(6) Uani 1 1 d . . .
H18A H 0.9731 0.0780 0.8775 0.372 Uiso 1 1 calc R . .
H18B H 1.0198 0.1911 0.8805 0.372 Uiso 1 1 calc R . .
H18C H 0.8995 0.1756 0.8735 0.372 Uiso 1 1 calc R . .
C19 C 1.0408(9) 0.0835(6) 0.9453(4) 0.268(7) Uani 1 1 d . . .
H19A H 1.0220 0.0416 0.9687 0.402 Uiso 1 1 calc R . .
H19B H 1.0960 0.1307 0.9528 0.402 Uiso 1 1 calc R . .
H19C H 1.0642 0.0389 0.9234 0.402 Uiso 1 1 calc R . .
C20 C 0.8587(7) 0.0874(5) 0.9464(2) 0.209(5) Uani 1 1 d . . .
H20A H 0.7941 0.1178 0.9373 0.314 Uiso 1 1 calc R . .
H20B H 0.8610 0.0873 0.9759 0.314 Uiso 1 1 calc R . .
H20C H 0.8637 0.0168 0.9365 0.314 Uiso 1 1 calc R . .
O3 O 1.1860(4) 0.3302(4) 0.84705(15) 0.177(2) Uani 1 1 d . . .
Cd1 Cd 1.7500 0.7500 0.7500 0.0467(2) Uani 1 4 d S . .
C2 C 1.4835(4) 0.6499(4) 0.82062(16) 0.0882(15) Uani 1 1 d . . .
C3 C 1.4014(5) 0.5845(6) 0.80989(17) 0.146(3) Uani 1 1 d . . .
H3 H 1.3983 0.5556 0.7837 0.175 Uiso 1 1 calc R . .
C4 C 1.3241(4) 0.5626(5) 0.83854(15) 0.128(2) Uani 1 1 d . . .
H4 H 1.2696 0.5180 0.8314 0.154 Uiso 1 1 calc R . .
C5 C 1.3262(3) 0.6044(3) 0.87645(13) 0.0649(11) Uani 1 1 d . . .
C6 C 1.4090(3) 0.6678(3) 0.88759(14) 0.0790(14) Uani 1 1 d . . .
H6 H 1.4128 0.6958 0.9139 0.095 Uiso 1 1 calc R . .
C7 C 1.4860(4) 0.6888(4) 0.85901(17) 0.0888(15) Uani 1 1 d . . .
H7 H 1.5417 0.7314 0.8666 0.107 Uiso 1 1 calc R . .
C8 C 1.2442(3) 0.5789(3) 0.90672(12) 0.0613(11) Uani 1 1 d . . .
C9 C 1.1408(3) 0.5890(3) 0.95985(11) 0.0517(10) Uani 1 1 d . . .
C10 C 1.1231(3) 0.4961(3) 0.93972(11) 0.0548(10) Uani 1 1 d . . .
C11 C 1.0477(3) 0.4223(3) 0.95430(11) 0.0520(9) Uani 1 1 d . . .
C12 C 1.0306(3) 0.3261(3) 0.93538(13) 0.0727(13) Uani 1 1 d . . .
H12 H 1.0680 0.3092 0.9118 0.087 Uiso 1 1 calc R . .
C14 C 0.9004(3) 0.2840(3) 0.98532(13) 0.0642(11) Uani 1 1 d . . .
H14 H 0.8495 0.2388 0.9954 0.077 Uiso 1 1 calc R . .
C15 C 0.9159(3) 0.3789(3) 1.00487(11) 0.0519(9) Uani 1 1 d . . .
C16 C 0.9913(3) 0.4505(3) 0.98981(11) 0.0493(9) Uani 1 1 d . . .
N1 N 1.2202(2) 0.6407(2) 0.93874(9) 0.0573(8) Uani 1 1 d . . .
H1 H 1.2481 0.6998 0.9449 0.069 Uiso 0.50 1 calc PR . .
N2 N 1.1889(3) 0.4904(3) 0.90642(10) 0.0642(9) Uani 1 1 d . . .
H2 H 1.1935 0.4401 0.8890 0.077 Uiso 0.50 1 calc PR . .
O1 O 1.6382(3) 0.7313(4) 0.80116(14) 0.1336(17) Uani 1 1 d . . .
O2 O 1.5679(5) 0.6376(7) 0.75644(18) 0.239(4) 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
C1 O1 1.181(7) . ?
C1 O2 1.223(8) . ?
C1 C2 1.498(7) . ?
C13 C14 1.387(5) . ?
C13 C12 1.406(5) . ?
C13 C17 1.527(6) . ?
C17 C20 1.426(7) . ?
C17 C18 1.444(8) . ?
C17 C19 1.553(12) . ?
Cd1 O1 2.206(4) 2_865 ?
Cd1 O1 2.206(4) 8_847 ?
Cd1 O1 2.206(4) 7_687 ?
Cd1 O1 2.206(4) . ?
C2 C7 1.345(7) . ?
C2 C3 1.386(7) . ?
C3 C4 1.387(6) . ?
C4 C5 1.344(6) . ?
C5 C6 1.381(6) . ?
C5 C8 1.474(5) . ?
C6 C7 1.381(5) . ?
C8 N2 1.334(5) . ?
C8 N1 1.343(5) . ?
C9 C10 1.375(5) . ?
C9 N1 1.392(4) . ?
C9 C15 1.418(5) 5_767 ?
C10 N2 1.374(4) . ?
C10 C11 1.430(5) . ?
C11 C12 1.392(5) . ?
C11 C16 1.409(5) . ?
C14 C15 1.385(5) . ?
C15 C16 1.417(5) . ?
C15 C9 1.418(5) 5_767 ?
C16 C16 1.446(7) 5_767 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 120.7(6) . . ?
O1 C1 C2 119.8(7) . . ?
O2 C1 C2 119.6(7) . . ?
C14 C13 C12 117.5(4) . . ?
C14 C13 C17 122.2(4) . . ?
C12 C13 C17 120.3(4) . . ?
C20 C17 C18 117.8(7) . . ?
C20 C17 C13 114.4(5) . . ?
C18 C17 C13 114.0(5) . . ?
C20 C17 C19 102.7(7) . . ?
C18 C17 C19 100.9(7) . . ?
C13 C17 C19 104.1(6) . . ?
O1 Cd1 O1 124.69(17) 2_865 8_847 ?
O1 Cd1 O1 124.69(17) 2_865 7_687 ?
O1 Cd1 O1 82.1(3) 8_847 7_687 ?
O1 Cd1 O1 82.1(3) 2_865 . ?
O1 Cd1 O1 124.69(17) 8_847 . ?
O1 Cd1 O1 124.69(17) 7_687 . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 120.0(6) . . ?
C3 C2 C1 121.6(6) . . ?
C2 C3 C4 119.5(5) . . ?
C5 C4 C3 121.5(5) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C8 120.7(4) . . ?
C6 C5 C8 119.9(4) . . ?
C7 C6 C5 118.9(4) . . ?
C2 C7 C6 122.5(5) . . ?
N2 C8 N1 112.5(3) . . ?
N2 C8 C5 124.0(4) . . ?
N1 C8 C5 123.4(4) . . ?
C10 C9 N1 107.1(3) . . ?
C10 C9 C15 123.5(3) . 5_767 ?
N1 C9 C15 129.4(3) . 5_767 ?
N2 C10 C9 108.7(3) . . ?
N2 C10 C11 129.7(3) . . ?
C9 C10 C11 121.5(3) . . ?
C12 C11 C16 120.6(3) . . ?
C12 C11 C10 122.8(3) . . ?
C16 C11 C10 116.6(3) . . ?
C11 C12 C13 121.4(4) . . ?
C15 C14 C13 122.3(3) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 C9 123.5(3) . 5_767 ?
C16 C15 C9 116.2(3) . 5_767 ?
C11 C16 C15 117.8(3) . . ?
C11 C16 C16 121.5(4) . 5_767 ?
C15 C16 C16 120.7(4) . 5_767 ?
C8 N1 C9 105.7(3) . . ?
C8 N2 C10 105.9(3) . . ?
C1 O1 Cd1 109.6(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.056


