# Electronic Supplementary Material (ESI) for Soft Matter.
# 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_llq2_0m
_audit_block_doi                 10.5517/cc14jv0j
_database_code_depnum_ccdc_archive 'CCDC 1058867'
_audit_update_record             
;
2015-04-10 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H86 N4 O6'
_chemical_formula_weight         743.15

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7746(3)
_cell_length_b                   5.4698(3)
_cell_length_c                   44.772(3)
_cell_angle_alpha                91.162(5)
_cell_angle_beta                 91.821(5)
_cell_angle_gamma                96.985(5)
_cell_volume                     1159.66(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             414
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8062
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4034
_reflns_number_gt                2567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0991P)²+0.7926P] 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       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4034
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
N1 N 0.7132(5) 0.5928(5) 0.06700(6) 0.0421(7) Uani 1 1 d . . .
H1 H 0.5385 0.5922 0.0711 0.051 Uiso 1 1 calc R . .
C6 C 0.5358(6) 0.2597(5) 0.03082(7) 0.0380(7) Uani 1 1 d . . .
H6A H 0.4409 0.1656 0.0465 0.046 Uiso 1 1 calc R . .
H6B H 0.4037 0.3610 0.0219 0.046 Uiso 1 1 calc R . .
C7 C 0.6239(6) 0.0849(5) 0.00722(8) 0.0407(8) Uani 1 1 d . . .
H7A H 0.7564 -0.0152 0.0163 0.049 Uiso 1 1 calc R . .
H7B H 0.7208 0.1804 -0.0082 0.049 Uiso 1 1 calc R . .
C4 C 0.9084(6) 0.7494(6) 0.08170(7) 0.0409(8) Uani 1 1 d . . .
O1 O 1.0510(5) 0.6925(4) 0.14982(6) 0.0529(7) Uani 1 1 d . . .
C5 C 0.7896(6) 0.4240(6) 0.04424(8) 0.0437(8) Uani 1 1 d . . .
H5A H 0.9218 0.3217 0.0529 0.052 Uiso 1 1 calc R . .
H5B H 0.8838 0.5175 0.0285 0.052 Uiso 1 1 calc R . .
O3 O 1.1612(4) 0.7517(5) 0.07700(6) 0.0611(8) Uani 1 1 d . . .
O2 O 1.3487(5) 1.0150(4) 0.16374(6) 0.0625(8) Uani 1 1 d . . .
N2 N -0.4617(6) -0.5066(5) 0.17202(6) 0.0474(8) Uani 1 1 d . . .
H2D H -0.5979 -0.4111 0.1692 0.071 Uiso 1 1 calc R . .
H2E H -0.5241 -0.6602 0.1660 0.071 Uiso 1 1 calc R . .
H2C H -0.3129 -0.4505 0.1615 0.071 Uiso 1 1 calc R . .
C2 C 1.0268(7) 1.0658(5) 0.12366(8) 0.0445(8) Uani 1 1 d . . .
H2A H 1.1793 1.1363 0.1115 0.053 Uiso 1 1 calc R . .
H2B H 0.9495 1.2013 0.1334 0.053 Uiso 1 1 calc R . .
C3 C 0.7986(6) 0.9294(6) 0.10317(8) 0.0444(8) Uani 1 1 d . . .
H3A H 0.6569 0.8405 0.1153 0.053 Uiso 1 1 calc R . .
H3B H 0.7076 1.0485 0.0918 0.053 Uiso 1 1 calc R . .
C1 C 1.1481(6) 0.9148(5) 0.14722(8) 0.0405(8) Uani 1 1 d . . .
C9 C -0.2635(9) -0.2509(6) 0.21601(9) 0.0588(10) Uani 1 1 d . . .
H9A H -0.1150 -0.1816 0.2033 0.071 Uiso 1 1 calc R . .
H9B H -0.4126 -0.1453 0.2151 0.071 Uiso 1 1 calc R . .
C12 C 0.1185(10) 0.0077(7) 0.28994(10) 0.0709(12) Uani 1 1 d . . .
H12A H -0.0230 -0.0565 0.3038 0.085 Uiso 1 1 calc R . .
H12B H 0.2632 -0.1023 0.2899 0.085 Uiso 1 1 calc R . .
C13 C 0.2495(11) 0.2552(7) 0.30144(10) 0.0749(13) Uani 1 1 d . . .
H13A H 0.3881 0.3207 0.2874 0.090 Uiso 1 1 calc R . .
H13B H 0.1038 0.3642 0.3018 0.090 Uiso 1 1 calc R . .
C8 C -0.3797(9) -0.5030(6) 0.20374(9) 0.0608(11) Uani 1 1 d . . .
H8A H -0.2382 -0.6141 0.2067 0.073 Uiso 1 1 calc R . .
H8B H -0.5431 -0.5644 0.2149 0.073 Uiso 1 1 calc R . .
C15 C 0.5236(11) 0.5113(8) 0.34326(10) 0.0814(14) Uani 1 1 d . . .
H15A H 0.6624 0.5761 0.3292 0.098 Uiso 1 1 calc R . .
H15B H 0.3789 0.6213 0.3437 0.098 Uiso 1 1 calc R . .
C11 C -0.0175(10) 0.0007(7) 0.25926(9) 0.0675(11) Uani 1 1 d . . .
H11A H 0.1237 0.0664 0.2455 0.081 Uiso 1 1 calc R . .
H11B H -0.1631 0.1098 0.2593 0.081 Uiso 1 1 calc R . .
C10 C -0.1476(10) -0.2480(7) 0.24743(9) 0.0671(11) Uani 1 1 d . . .
H10A H -0.0059 -0.3608 0.2486 0.080 Uiso 1 1 calc R . .
H10B H -0.2988 -0.3091 0.2603 0.080 Uiso 1 1 calc R . .
C14 C 0.3899(11) 0.2629(7) 0.33173(10) 0.0770(13) Uani 1 1 d . . .
H14A H 0.5346 0.1529 0.3314 0.092 Uiso 1 1 calc R . .
H14B H 0.2509 0.1985 0.3458 0.092 Uiso 1 1 calc R . .
C17 C 0.7948(12) 0.7655(8) 0.38536(11) 0.0896(16) Uani 1 1 d . . .
H17A H 0.9334 0.8328 0.3714 0.108 Uiso 1 1 calc R . .
H17B H 0.6486 0.8739 0.3859 0.108 Uiso 1 1 calc R . .
C16 C 0.6648(11) 0.5168(8) 0.37364(11) 0.0830(14) Uani 1 1 d . . .
H16A H 0.8113 0.4087 0.3731 0.100 Uiso 1 1 calc R . .
H16B H 0.5267 0.4496 0.3877 0.100 Uiso 1 1 calc R . .
C18 C 0.9345(13) 0.7680(9) 0.41567(12) 0.0987(18) Uani 1 1 d . . .
H18A H 1.0822 0.6612 0.4150 0.118 Uiso 1 1 calc R . .
H18B H 0.7963 0.6980 0.4295 0.118 Uiso 1 1 calc R . .
C19 C 1.0621(13) 1.0168(9) 0.42793(12) 0.0996(18) Uani 1 1 d . . .
H19A H 1.2025 1.0857 0.4142 0.119 Uiso 1 1 calc R . .
H19B H 0.9150 1.1244 0.4283 0.119 Uiso 1 1 calc R . .
C20 C 1.1967(17) 1.0195(11) 0.45816(14) 0.135(3) Uani 1 1 d . . .
H20A H 1.3479 0.9161 0.4576 0.162 Uiso 1 1 calc R . .
H20B H 1.0580 0.9454 0.4717 0.162 Uiso 1 1 calc R . .
C21 C 1.3161(17) 1.2686(12) 0.47084(17) 0.151(3) Uani 1 1 d . . .
H21A H 1.4782 1.3309 0.4599 0.226 Uiso 1 1 calc R . .
H21B H 1.3706 1.2541 0.4915 0.226 Uiso 1 1 calc R . .
H21C H 1.1757 1.3796 0.4692 0.226 Uiso 1 1 calc R . .


_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
N1 C4 1.334(4) . ?
N1 C5 1.446(4) . ?
C6 C7 1.514(4) . ?
C6 C5 1.518(4) . ?
C7 C7 1.530(5) 2_655 ?
C4 O3 1.231(3) . ?
C4 C3 1.512(4) . ?
O1 C1 1.257(3) . ?
O2 C1 1.255(4) . ?
N2 C8 1.460(4) . ?
C2 C1 1.498(5) . ?
C2 C3 1.516(4) . ?
C9 C10 1.494(5) . ?
C9 C8 1.508(4) . ?
C12 C13 1.495(5) . ?
C12 C11 1.498(5) . ?
C13 C14 1.491(6) . ?
C15 C16 1.497(6) . ?
C15 C14 1.503(5) . ?
C11 C10 1.504(5) . ?
C17 C18 1.492(6) . ?
C17 C16 1.502(6) . ?
C18 C19 1.507(6) . ?
C19 C20 1.479(7) . ?
C20 C21 1.504(7) . ?

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
C4 N1 C5 121.3(2) . . ?
C7 C6 C5 111.1(2) . . ?
C6 C7 C7 113.4(3) . 2_655 ?
O3 C4 N1 121.4(3) . . ?
O3 C4 C3 122.6(3) . . ?
N1 C4 C3 116.0(2) . . ?
N1 C5 C6 112.5(2) . . ?
C1 C2 C3 115.7(3) . . ?
C4 C3 C2 113.4(3) . . ?
O2 C1 O1 121.6(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 119.9(3) . . ?
C10 C9 C8 114.5(3) . . ?
C13 C12 C11 115.9(3) . . ?
C14 C13 C12 116.2(3) . . ?
N2 C8 C9 113.7(3) . . ?
C16 C15 C14 115.9(4) . . ?
C12 C11 C10 116.2(3) . . ?
C9 C10 C11 114.8(3) . . ?
C13 C14 C15 116.3(4) . . ?
C18 C17 C16 115.3(4) . . ?
C15 C16 C17 115.9(4) . . ?
C17 C18 C19 115.9(4) . . ?
C20 C19 C18 115.9(5) . . ?
C19 C20 C21 115.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.049

