# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Squeezed
_database_code_depnum_ccdc_archive 'CCDC 1435226'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2017-05-30 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         'C42 H33 N3 O6'
_chemical_formula_sum            'C42 H33 N3 O6'
_chemical_formula_weight         675.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   26.787(4)
_cell_length_b                   15.382(2)
_cell_length_c                   20.723(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.439(3)
_cell_angle_gamma                90
_cell_volume                     7507.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65003
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9409
_reflns_number_gt                6562
_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)+(0.1495P)²+71.9047P] 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         9409
_refine_ls_number_parameters     451
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1250
_refine_ls_wR_factor_ref         0.3445
_refine_ls_wR_factor_gt          0.3296
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002

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
C15 C 0.76627(8) 0.76326(13) 0.41133(14) 0.0268(8) Uani 1 1 d G . . . .
N3 N 0.72835(9) 0.82498(10) 0.41126(14) 0.0278(7) Uani 1 1 d G . . . .
C16 C 0.67875(8) 0.79868(12) 0.41139(14) 0.0294(8) Uani 1 1 d G . . . .
N1 N 0.66708(8) 0.71066(13) 0.41158(14) 0.0250(7) Uani 1 1 d G . . . .
C14 C 0.70500(9) 0.64894(10) 0.41165(14) 0.0284(8) Uani 1 1 d G . . . .
N2 N 0.75460(8) 0.67524(12) 0.41152(14) 0.0256(7) Uani 1 1 d G . . . .
O4 O 0.98121(14) 1.2058(2) 0.32739(18) 0.0421(8) Uani 1 1 d . . . . .
O6 O 0.31018(14) 0.9201(2) 0.3326(2) 0.0446(8) Uani 1 1 d . . . . .
C19 C 0.54980(19) 0.8926(3) 0.4017(3) 0.0482(13) Uani 1 1 d . . . . .
H19 H 0.5172 0.8746 0.4032 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3765(2) 0.9460(3) 0.2868(4) 0.0491(13) Uani 1 1 d . . . . .
H28 H 0.3527 0.9205 0.2418 0.059 Uiso 1 1 calc R U . . .
O2 O 0.64348(13) 0.30130(18) 0.3872(2) 0.0392(8) Uani 1 1 d . . . . .
C24 C 0.4635(2) 1.0151(4) 0.3687(5) 0.077(2) Uani 1 1 d . U . . .
O5 O 0.51913(18) 1.0444(3) 0.3841(4) 0.111(3) Uani 1 1 d . . . . .
C25 C 0.4458(2) 1.0299(4) 0.4179(5) 0.078(2) Uani 1 1 d . . . . .
H25 H 0.4683 1.0603 0.4609 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4296(2) 0.9779(4) 0.3011(4) 0.0658(18) Uani 1 1 d . . . . .
H23 H 0.4417 0.9742 0.2659 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6074(2) 1.0097(3) 0.3949(4) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.6133 1.0686 0.3910 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5580(2) 0.9813(3) 0.3926(4) 0.068(2) Uani 1 1 d . . . . .
C26 C 0.3925(2) 0.9985(4) 0.4033(3) 0.0572(16) Uani 1 1 d . . . . .
H26 H 0.3790 1.0082 0.4366 0.069 Uiso 1 1 calc R U . . .
C12 C 0.69231(15) 0.5615(2) 0.4094(2) 0.0253(7) Uani 1 1 d . . . . .
C18 C 0.58982(17) 0.8333(3) 0.4084(3) 0.0356(9) Uani 1 1 d . . . . .
H18 H 0.5841 0.7746 0.4132 0.043 Uiso 1 1 calc R U . . .
C4 C 0.70909(18) 0.1813(3) 0.4226(3) 0.0335(9) Uani 1 1 d . . . . .
H4 H 0.7128 0.1827 0.4695 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6649(2) 0.2358(3) 0.2994(3) 0.0413(11) Uani 1 1 d . . . . .
H6 H 0.6388 0.2725 0.2636 0.050 Uiso 1 1 calc R U . . .
C17 C 0.63899(17) 0.8604(3) 0.4080(2) 0.0315(9) Uani 1 1 d . . . . .
C42 C 0.9411(2) 1.2437(3) 0.2612(3) 0.0461(11) Uani 1 1 d . . . . .
H42A H 0.9414 1.2138 0.2207 0.069 Uiso 1 1 calc R U . . .
H42B H 0.9505 1.3038 0.2603 0.069 Uiso 1 1 calc R U . . .
H42C H 0.9040 1.2396 0.2574 0.069 Uiso 1 1 calc R U . . .
C8 C 0.71305(17) 0.4107(3) 0.3965(2) 0.0288(8) Uani 1 1 d . . . . .
H8 H 0.7366 0.3691 0.3924 0.035 Uiso 1 1 calc R U . . .
C10 C 0.62764(17) 0.4469(2) 0.4028(2) 0.0304(8) Uani 1 1 d . . . . .
H10 H 0.5946 0.4295 0.4033 0.036 Uiso 1 1 calc R U . . .
C3 C 0.73985(18) 0.1209(2) 0.4049(2) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.7643 0.0821 0.4402 0.037 Uiso 1 1 calc R U . . .
C9 C 0.66253(18) 0.3865(2) 0.3952(2) 0.0301(8) Uani 1 1 d . . . . .
C34 C 0.87419(16) 0.9045(3) 0.4036(2) 0.0299(8) Uani 1 1 d . . . . .
H34 H 0.8818 0.9634 0.4031 0.036 Uiso 1 1 calc R U . . .
C40 C 0.93029(18) 1.0681(3) 0.2864(2) 0.0350(9) Uani 1 1 d . . . . .
H40 H 0.9052 1.0913 0.2409 0.042 Uiso 1 1 calc R U . . .
C37 C 1.00463(17) 1.0002(3) 0.4221(3) 0.0348(9) Uani 1 1 d . . . . .
H37 H 1.0299 0.9763 0.4672 0.042 Uiso 1 1 calc R U . . .
C13 C 0.72756(16) 0.4979(3) 0.4042(2) 0.0272(8) Uani 1 1 d . . . . .
H13 H 0.7615 0.5146 0.4059 0.033 Uiso 1 1 calc R U . . .
C33 C 0.90985(17) 0.8433(3) 0.3977(2) 0.0314(8) Uani 1 1 d . . . . .
C32 C 0.90028(17) 0.7556(3) 0.4016(3) 0.0322(9) Uani 1 1 d . . . . .
H32 H 0.9253 0.7149 0.3998 0.039 Uiso 1 1 calc R U . . .
C38 C 1.01069(17) 1.0840(3) 0.4059(2) 0.0331(9) Uani 1 1 d . . . . .
H38 H 1.0399 1.1179 0.4405 0.040 Uiso 1 1 calc R U . . .
C36 C 0.96068(19) 0.9515(3) 0.3709(3) 0.0370(10) Uani 1 1 d . . . . .
C27 C 0.3597(2) 0.9525(3) 0.3389(3) 0.0469(12) Uani 1 1 d . . . . .
C35 C 0.82723(16) 0.8782(2) 0.4102(2) 0.0274(8) Uani 1 1 d . . . . .
H35 H 0.8034 0.9195 0.4140 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2776(2) 0.8662(4) 0.2706(3) 0.0496(12) Uani 1 1 d . . . . .
H29A H 0.2674 0.8984 0.2264 0.074 Uiso 1 1 calc R U . . .
H29B H 0.2438 0.8475 0.2717 0.074 Uiso 1 1 calc R U . . .
H29C H 0.2997 0.8163 0.2720 0.074 Uiso 1 1 calc R U . . .
C31 C 0.85357(17) 0.7281(3) 0.4081(2) 0.0304(8) Uani 1 1 d . . . . .
H31 H 0.8472 0.6690 0.4105 0.036 Uiso 1 1 calc R U . . .
C5 C 0.67277(18) 0.2394(2) 0.3687(3) 0.0332(9) Uani 1 1 d . . . . .
C2 C 0.7337(2) 0.1194(2) 0.3355(3) 0.0352(9) Uani 1 1 d . . . . .
C7 C 0.6961(2) 0.1768(3) 0.2816(3) 0.0407(10) Uani 1 1 d . . . . .
H7 H 0.6919 0.1756 0.2344 0.049 Uiso 1 1 calc R U . . .
C11 C 0.64269(16) 0.5343(2) 0.4098(2) 0.0274(8) Uani 1 1 d . . . . .
H11 H 0.6193 0.5754 0.4148 0.033 Uiso 1 1 calc R U . . .
C41 C 0.92459(18) 0.9817(3) 0.3031(3) 0.0384(10) Uani 1 1 d . . . . .
H41 H 0.8967 0.9460 0.2684 0.046 Uiso 1 1 calc R U . . .
C39 C 0.97376(18) 1.1189(3) 0.3386(2) 0.0333(9) Uani 1 1 d . . . . .
C22 C 0.64821(19) 0.9492(3) 0.4030(3) 0.0487(14) Uani 1 1 d . . . . .
H22 H 0.6820 0.9676 0.4052 0.058 Uiso 1 1 calc R U . . .
O3 O 0.95610(13) 0.8646(2) 0.3894(2) 0.0415(8) Uani 1 1 d . . . . .
C30 C 0.81561(15) 0.7898(2) 0.4111(2) 0.0249(7) Uani 1 1 d . . . . .
O1 O 0.76687(15) 0.0619(2) 0.32362(19) 0.0446(8) Uani 1 1 d . . . . .
C1 C 0.7749(3) 0.0769(4) 0.2612(3) 0.0563(14) Uani 1 1 d . . . . .
H1A H 0.7406 0.0635 0.2173 0.085 Uiso 1 1 calc R U . . .
H1B H 0.8051 0.0405 0.2642 0.085 Uiso 1 1 calc R U . . .
H1C H 0.7846 0.1368 0.2603 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 C30 1.385(4) . ?
C15 N3 1.3900 . ?
C15 N2 1.3900 . ?
N3 C16 1.3900 . ?
C16 N1 1.3900 . ?
C16 C17 1.404(4) . ?
N1 C14 1.3900 . ?
C14 C12 1.383(4) . ?
C14 N2 1.3900 . ?
O4 C39 1.386(5) . ?
O4 C42 1.405(6) . ?
O6 C27 1.365(6) . ?
O6 C29 1.425(6) . ?
C19 C18 1.364(6) . ?
C19 C20 1.409(8) . ?
C19 H19 0.9300 . ?
C28 C27 1.354(8) . ?
C28 C23 1.397(7) . ?
C28 H28 0.9300 . ?
O2 C9 1.387(5) . ?
O2 C5 1.399(5) . ?
C24 C25 1.335(11) . ?
C24 C23 1.380(10) . ?
C24 O5 1.439(6) . ?
O5 C20 1.373(6) . ?
C25 C26 1.396(8) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C21 C20 1.371(7) . ?
C21 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C26 C27 1.392(7) . ?
C26 H26 0.9300 . ?
C12 C11 1.397(5) . ?
C12 C13 1.398(5) . ?
C18 C17 1.385(6) . ?
C18 H18 0.9300 . ?
C4 C3 1.400(6) . ?
C4 C5 1.400(6) . ?
C4 H4 0.9300 . ?
C6 C5 1.349(7) . ?
C6 C7 1.395(7) . ?
C6 H6 0.9300 . ?
C17 C22 1.400(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C8 C13 1.386(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9300 . ?
C10 C9 1.380(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C3 C2 1.369(6) . ?
C3 H3 0.9300 . ?
C34 C33 1.388(6) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9300 . ?
C40 C39 1.392(6) . ?
C40 C41 1.398(6) . ?
C40 H40 0.9300 . ?
C37 C38 1.360(6) . ?
C37 C36 1.372(6) . ?
C37 H37 0.9300 . ?
C13 H13 0.9300 . ?
C33 O3 1.369(5) . ?
C33 C32 1.382(6) . ?
C32 C31 1.387(6) . ?
C32 H32 0.9300 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9300 . ?
C36 C41 1.354(7) . ?
C36 O3 1.413(5) . ?
C35 C30 1.397(5) . ?
C35 H35 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C30 1.414(5) . ?
C31 H31 0.9300 . ?
C2 O1 1.356(5) . ?
C2 C7 1.404(6) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C41 H41 0.9300 . ?
C22 H22 0.9300 . ?
O1 C1 1.427(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C30 C15 N3 119.8(2) . . ?
C30 C15 N2 120.2(2) . . ?
N3 C15 N2 120.0 . . ?
C15 N3 C16 120.0 . . ?
N1 C16 N3 120.0 . . ?
N1 C16 C17 119.5(2) . . ?
N3 C16 C17 120.4(2) . . ?
C14 N1 C16 120.0 . . ?
C12 C14 N1 119.8(2) . . ?
C12 C14 N2 120.2(2) . . ?
N1 C14 N2 120.0 . . ?
C14 N2 C15 120.0 . . ?
C39 O4 C42 117.4(4) . . ?
C27 O6 C29 116.7(4) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C27 C28 C23 119.7(6) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C9 O2 C5 116.9(3) . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 O5 119.0(6) . . ?
C23 C24 O5 117.9(7) . . ?
C20 O5 C24 116.7(4) . . ?
C24 C25 C26 118.4(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C24 C23 C28 118.2(6) . . ?
C24 C23 H23 120.9 . . ?
C28 C23 H23 120.9 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
O5 C20 C21 116.1(5) . . ?
O5 C20 C19 122.9(5) . . ?
C21 C20 C19 120.9(5) . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C14 C12 C11 120.7(3) . . ?
C14 C12 C13 121.2(3) . . ?
C11 C12 C13 118.1(3) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C18 C17 C22 119.7(4) . . ?
C18 C17 C16 119.8(3) . . ?
C22 C17 C16 120.5(3) . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C8 C9 118.6(3) . . ?
C13 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C10 C9 O2 114.8(4) . . ?
C10 C9 C8 121.6(4) . . ?
O2 C9 C8 123.7(4) . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C8 C13 C12 121.6(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O3 C33 C32 116.4(4) . . ?
O3 C33 C34 123.4(4) . . ?
C32 C33 C34 120.2(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C41 C36 C37 122.7(4) . . ?
C41 C36 O3 119.7(4) . . ?
C37 C36 O3 117.4(4) . . ?
C28 C27 O6 124.9(5) . . ?
C28 C27 C26 120.4(5) . . ?
O6 C27 C26 114.6(5) . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C6 C5 O2 119.8(4) . . ?
C6 C5 C4 121.3(4) . . ?
O2 C5 C4 118.9(4) . . ?
O1 C2 C3 116.1(4) . . ?
O1 C2 C7 123.4(4) . . ?
C3 C2 C7 120.4(4) . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C36 C41 C40 118.3(4) . . ?
C36 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C38 C39 O4 117.0(4) . . ?
C38 C39 C40 119.9(4) . . ?
O4 C39 C40 123.1(4) . . ?
C21 C22 C17 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C33 O3 C36 117.5(3) . . ?
C15 C30 C35 120.4(3) . . ?
C15 C30 C31 120.6(3) . . ?
C35 C30 C31 118.9(3) . . ?
C2 O1 C1 117.0(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.110


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.246 0.750 321 152 ' '
2 0.500 0.254 0.250 321 152 ' '
3 0.500 0.746 0.750 321 152 ' '
4 0.000 0.754 0.250 321 152 ' '
_platon_squeeze_details          
;
;
