# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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 1022409'
_audit_update_record             
;
2014-09-01 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H144 Br4 N8 O22'
_chemical_formula_weight         2081.83

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.8583(4)
_cell_length_b                   18.3496(9)
_cell_length_c                   22.4335(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8340(10)
_cell_angle_gamma                90.00
_cell_volume                     4467.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22576
_cell_measurement_theta_min      6.06
_cell_measurement_theta_max      54.81

_exptl_crystal_description       blcok
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_T_max  0.8000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34173
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.40
_reflns_number_total             10076
_reflns_number_gt                6265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'
_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)+(0.1021P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10076
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
Br1 Br 0.82395(4) 0.30232(3) 0.21677(2) 0.05308(17) Uani 1 1 d . . .
Br2 Br 0.34492(4) 0.42316(3) 0.045153(19) 0.05493(17) Uani 1 1 d . . .
N1 N 0.4770(3) 0.09901(16) -0.04044(12) 0.0274(6) Uani 1 1 d . . .
N2 N 0.5833(3) 0.05183(16) 0.07290(12) 0.0292(6) Uani 1 1 d . . .
N3 N 0.6907(3) 0.39451(17) 0.07629(13) 0.0313(7) Uani 1 1 d . . .
N4 N 0.8089(3) -0.13697(17) 0.29276(13) 0.0315(7) Uani 1 1 d . . .
O1 O 0.9370(3) 0.41636(15) 0.07587(14) 0.0485(7) Uani 1 1 d . . .
O2 O 0.6872(3) -0.25193(16) 0.33246(12) 0.0469(7) Uani 1 1 d . . .
C1 C 0.4146(3) 0.1123(2) -0.09374(15) 0.0307(8) Uani 1 1 d . . .
C2 C 0.4105(4) 0.1904(2) -0.10556(16) 0.0356(9) Uani 1 1 d . . .
H2A H 0.3729 0.2136 -0.1393 0.043 Uiso 1 1 calc R . .
C3 C 0.4700(4) 0.2233(2) -0.05951(16) 0.0362(9) Uani 1 1 d . . .
H3A H 0.4825 0.2743 -0.0546 0.043 Uiso 1 1 calc R . .
C4 C 0.5117(3) 0.1661(2) -0.01864(15) 0.0310(8) Uani 1 1 d . . .
C5 C 0.5755(3) 0.17864(19) 0.03617(15) 0.0284(7) Uani 1 1 d . . .
C6 C 0.6130(3) 0.2547(2) 0.05012(15) 0.0304(8) Uani 1 1 d . . .
C7 C 0.6851(4) 0.2934(2) 0.01126(17) 0.0364(9) Uani 1 1 d . . .
H7A H 0.7095 0.2713 -0.0248 0.044 Uiso 1 1 calc R . .
C8 C 0.7216(4) 0.3633(2) 0.02453(17) 0.0407(9) Uani 1 1 d . . .
H8A H 0.7689 0.3898 -0.0030 0.049 Uiso 1 1 calc R . .
C9 C 0.6202(3) 0.3592(2) 0.11453(17) 0.0341(8) Uani 1 1 d . . .
H9A H 0.5989 0.3824 0.1506 0.041 Uiso 1 1 calc R . .
C10 C 0.5782(3) 0.29017(19) 0.10266(16) 0.0323(8) Uani 1 1 d . . .
H10A H 0.5259 0.2664 0.1297 0.039 Uiso 1 1 calc R . .
C11 C 0.7398(4) 0.4674(2) 0.09053(17) 0.0363(8) Uani 1 1 d . . .
H11A H 0.7086 0.4835 0.1294 0.044 Uiso 1 1 calc R . .
H11B H 0.7101 0.5024 0.0597 0.044 Uiso 1 1 calc R . .
C12 C 0.8795(4) 0.4677(2) 0.09346(18) 0.0369(9) Uani 1 1 d . . .
C13 C 0.9414(3) 0.5361(2) 0.11949(16) 0.0335(8) Uani 1 1 d . . .
C14 C 0.9487(5) 0.5251(3) 0.18714(19) 0.0515(11) Uani 1 1 d . . .
H14A H 0.9947 0.4799 0.1970 0.062 Uiso 1 1 calc R . .
H14B H 0.8647 0.5206 0.2027 0.062 Uiso 1 1 calc R . .
C15 C 1.0153(5) 0.5915(3) 0.21591(19) 0.0574(13) Uani 1 1 d . . .
H15A H 1.0217 0.5857 0.2602 0.069 Uiso 1 1 calc R . .
C16 C 0.9418(5) 0.6602(3) 0.1995(2) 0.0542(12) Uani 1 1 d . . .
H16A H 0.8572 0.6554 0.2141 0.065 Uiso 1 1 calc R . .
H16B H 0.9808 0.7028 0.2195 0.065 Uiso 1 1 calc R . .
C17 C 0.9357(5) 0.6731(3) 0.1336(2) 0.0572(12) Uani 1 1 d . . .
H17A H 0.8891 0.7189 0.1240 0.069 Uiso 1 1 calc R . .
C18 C 1.0627(5) 0.6757(3) 0.1073(3) 0.0669(15) Uani 1 1 d . . .
H18A H 1.0537 0.6784 0.0633 0.080 Uiso 1 1 calc R . .
H18B H 1.1056 0.7204 0.1213 0.080 Uiso 1 1 calc R . .
C19 C 1.1397(4) 0.6107(3) 0.12408(19) 0.0503(11) Uani 1 1 d . . .
H19A H 1.2248 0.6156 0.1089 0.060 Uiso 1 1 calc R . .
C20 C 1.0724(4) 0.5430(3) 0.09540(19) 0.0498(11) Uani 1 1 d . . .
H20A H 1.0675 0.5486 0.0515 0.060 Uiso 1 1 calc R . .
H20B H 1.1199 0.4982 0.1049 0.060 Uiso 1 1 calc R . .
C21 C 0.8672(5) 0.6052(2) 0.1054(2) 0.0534(11) Uani 1 1 d . . .
H21A H 0.7840 0.6009 0.1218 0.064 Uiso 1 1 calc R . .
H21B H 0.8578 0.6114 0.0616 0.064 Uiso 1 1 calc R . .
C22 C 1.1432(4) 0.5975(3) 0.19023(19) 0.0477(10) Uani 1 1 d . . .
H22A H 1.1883 0.6380 0.2103 0.057 Uiso 1 1 calc R . .
H22B H 1.1892 0.5520 0.1989 0.057 Uiso 1 1 calc R . .
C23 C 0.6074(3) 0.12551(19) 0.07865(15) 0.0289(7) Uani 1 1 d . . .
C24 C 0.6746(3) 0.1367(2) 0.13424(15) 0.0319(8) Uani 1 1 d . . .
H24A H 0.7026 0.1821 0.1498 0.038 Uiso 1 1 calc R . .
C25 C 0.6906(4) 0.0703(2) 0.16034(15) 0.0329(8) Uani 1 1 d . . .
H25A H 0.7317 0.0613 0.1976 0.039 Uiso 1 1 calc R . .
C26 C 0.6352(3) 0.0165(2) 0.12228(14) 0.0291(7) Uani 1 1 d . . .
C27 C 0.6357(3) -0.0588(2) 0.13178(15) 0.0291(8) Uani 1 1 d . . .
C28 C 0.6981(4) -0.08500(19) 0.18842(15) 0.0308(8) Uani 1 1 d . . .
C29 C 0.6431(4) -0.0753(2) 0.24345(16) 0.0344(8) Uani 1 1 d . . .
H29A H 0.5673 -0.0498 0.2456 0.041 Uiso 1 1 calc R . .
C30 C 0.6993(4) -0.1027(2) 0.29443(16) 0.0352(8) Uani 1 1 d . . .
H30A H 0.6602 -0.0975 0.3315 0.042 Uiso 1 1 calc R . .
C31 C 0.8662(4) -0.1448(2) 0.24065(15) 0.0363(9) Uani 1 1 d . . .
H31A H 0.9442 -0.1681 0.2400 0.044 Uiso 1 1 calc R . .
C32 C 0.8121(4) -0.1192(2) 0.18854(16) 0.0369(9) Uani 1 1 d . . .
H32A H 0.8533 -0.1249 0.1521 0.044 Uiso 1 1 calc R . .
C33 C 0.8592(4) -0.1729(2) 0.34683(15) 0.0342(8) Uani 1 1 d . . .
H33A H 0.8532 -0.1398 0.3815 0.041 Uiso 1 1 calc R . .
H33B H 0.9472 -0.1848 0.3418 0.041 Uiso 1 1 calc R . .
C34 C 0.7863(4) -0.2426(2) 0.35777(16) 0.0344(8) Uani 1 1 d . . .
C35 C 0.8445(4) -0.2980(2) 0.40055(16) 0.0326(8) Uani 1 1 d . . .
C36 C 0.9116(4) -0.2626(2) 0.45456(16) 0.0430(10) Uani 1 1 d . . .
H36A H 0.8526 -0.2342 0.4779 0.052 Uiso 1 1 calc R . .
H36B H 0.9763 -0.2290 0.4409 0.052 Uiso 1 1 calc R . .
C37 C 0.9704(4) -0.3233(2) 0.49377(18) 0.0480(11) Uani 1 1 d . . .
H37A H 1.0148 -0.3009 0.5289 0.058 Uiso 1 1 calc R . .
C38 C 1.0625(4) -0.3657(3) 0.45648(19) 0.0474(10) Uani 1 1 d . . .
H38A H 1.1261 -0.3320 0.4419 0.057 Uiso 1 1 calc R . .
H38B H 1.1041 -0.4033 0.4815 0.057 Uiso 1 1 calc R . .
C39 C 0.9957(4) -0.4014(2) 0.40403(19) 0.0444(10) Uani 1 1 d . . .
H39A H 1.0555 -0.4302 0.3805 0.053 Uiso 1 1 calc R . .
C40 C 0.8953(4) -0.4520(2) 0.4264(2) 0.0507(11) Uani 1 1 d . . .
H40A H 0.8514 -0.4751 0.3919 0.061 Uiso 1 1 calc R . .
H40B H 0.9334 -0.4911 0.4512 0.061 Uiso 1 1 calc R . .
C41 C 0.8050(5) -0.4099(3) 0.4626(2) 0.0539(12) Uani 1 1 d . . .
H41A H 0.7404 -0.4436 0.4774 0.065 Uiso 1 1 calc R . .
C42 C 0.7434(4) -0.3493(3) 0.4229(2) 0.0504(11) Uani 1 1 d . . .
H42A H 0.6982 -0.3717 0.3885 0.061 Uiso 1 1 calc R . .
H42B H 0.6838 -0.3213 0.4464 0.061 Uiso 1 1 calc R . .
C43 C 0.9368(4) -0.3422(2) 0.36442(17) 0.0401(9) Uani 1 1 d . . .
H43A H 0.8936 -0.3649 0.3296 0.048 Uiso 1 1 calc R . .
H43B H 1.0014 -0.3095 0.3496 0.048 Uiso 1 1 calc R . .
C44 C 0.8712(5) -0.3730(3) 0.51505(19) 0.0563(13) Uani 1 1 d . . .
H44A H 0.8113 -0.3445 0.5379 0.068 Uiso 1 1 calc R . .
H44B H 0.9081 -0.4104 0.5419 0.068 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 1.373(5) . ?
N1 C1 1.377(4) . ?
N2 C23 1.382(5) . ?
N2 C26 1.387(4) . ?
N3 C9 1.335(5) . ?
N3 C8 1.347(5) . ?
N3 C11 1.471(5) . ?
N4 C30 1.347(5) . ?
N4 C31 1.349(4) . ?
N4 C33 1.470(4) . ?
O1 C12 1.203(5) . ?
O2 C34 1.213(5) . ?
C1 C27 1.401(5) 3_655 ?
C1 C2 1.458(5) . ?
C2 C3 1.344(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.457(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.411(5) . ?
C5 C23 1.399(5) . ?
C5 C6 1.484(5) . ?
C6 C7 1.386(5) . ?
C6 C10 1.409(5) . ?
C7 C8 1.372(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.517(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(5) . ?
C13 C21 1.529(6) . ?
C13 C14 1.531(5) . ?
C13 C20 1.543(6) . ?
C14 C15 1.548(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C22 1.525(7) . ?
C15 C16 1.530(7) . ?
C15 H15A 1.0000 . ?
C16 C17 1.497(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(7) . ?
C17 C21 1.574(7) . ?
C17 H17A 1.0000 . ?
C18 C19 1.498(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.503(6) . ?
C19 C20 1.567(6) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.439(5) . ?
C24 C25 1.360(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.426(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.398(5) . ?
C27 C1 1.401(5) 3_655 ?
C27 C28 1.500(5) . ?
C28 C32 1.387(5) . ?
C28 C29 1.400(5) . ?
C29 C30 1.374(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.528(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(5) . ?
C35 C36 1.538(5) . ?
C35 C43 1.540(5) . ?
C35 C42 1.543(6) . ?
C36 C37 1.545(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C44 1.501(7) . ?
C37 C38 1.535(6) . ?
C37 H37A 1.0000 . ?
C38 C39 1.512(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.528(6) . ?
C39 C43 1.530(6) . ?
C39 H39A 1.0000 . ?
C40 C41 1.507(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.518(7) . ?
C41 C42 1.562(6) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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 C1 105.8(3) . . ?
C23 N2 C26 108.2(3) . . ?
C9 N3 C8 120.7(3) . . ?
C9 N3 C11 120.8(3) . . ?
C8 N3 C11 118.4(3) . . ?
C30 N4 C31 120.4(3) . . ?
C30 N4 C33 119.4(3) . . ?
C31 N4 C33 119.8(3) . . ?
N1 C1 C27 125.2(3) . 3_655 ?
N1 C1 C2 110.1(3) . . ?
C27 C1 C2 124.7(3) 3_655 . ?
C3 C2 C1 106.9(3) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3A 126.5 . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C5 125.3(3) . . ?
N1 C4 C3 110.3(3) . . ?
C5 C4 C3 124.4(3) . . ?
C23 C5 C4 125.7(3) . . ?
C23 C5 C6 116.8(3) . . ?
C4 C5 C6 117.5(3) . . ?
C7 C6 C10 117.5(3) . . ?
C7 C6 C5 120.4(3) . . ?
C10 C6 C5 122.1(3) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
N3 C8 C7 120.4(4) . . ?
N3 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
N3 C9 C10 121.2(3) . . ?
N3 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C6 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C6 C10 H10A 120.2 . . ?
N3 C11 C12 111.5(3) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O1 C12 C11 120.8(4) . . ?
O1 C12 C13 122.8(4) . . ?
C11 C12 C13 116.5(3) . . ?
C21 C13 C14 109.0(4) . . ?
C21 C13 C12 112.2(3) . . ?
C14 C13 C12 106.1(3) . . ?
C21 C13 C20 110.2(3) . . ?
C14 C13 C20 109.8(3) . . ?
C12 C13 C20 109.4(3) . . ?
C13 C14 C15 108.5(4) . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C22 C15 C16 108.9(4) . . ?
C22 C15 C14 108.5(4) . . ?
C16 C15 C14 108.4(4) . . ?
C22 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C17 C16 C15 112.0(4) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 112.1(4) . . ?
C16 C17 C21 106.1(4) . . ?
C18 C17 C21 107.0(4) . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
C21 C17 H17A 110.5 . . ?
C19 C18 C17 112.6(4) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C22 111.9(4) . . ?
C18 C19 C20 106.2(4) . . ?
C22 C19 C20 106.0(4) . . ?
C18 C19 H19A 110.9 . . ?
C22 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
C13 C20 C19 110.1(3) . . ?
C13 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C13 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C13 C21 C17 109.5(4) . . ?
C13 C21 H21A 109.8 . . ?
C17 C21 H21A 109.8 . . ?
C13 C21 H21B 109.8 . . ?
C17 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C19 C22 C15 113.0(4) . . ?
C19 C22 H22A 109.0 . . ?
C15 C22 H22A 109.0 . . ?
C19 C22 H22B 109.0 . . ?
C15 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N2 C23 C5 125.2(3) . . ?
N2 C23 C24 108.0(3) . . ?
C5 C23 C24 126.8(3) . . ?
C25 C24 C23 107.5(3) . . ?
C25 C24 H24A 126.3 . . ?
C23 C24 H24A 126.3 . . ?
C24 C25 C26 108.4(3) . . ?
C24 C25 H25A 125.8 . . ?
C26 C25 H25A 125.8 . . ?
N2 C26 C27 125.7(3) . . ?
N2 C26 C25 107.9(3) . . ?
C27 C26 C25 126.4(3) . . ?
C26 C27 C1 126.9(3) . 3_655 ?
C26 C27 C28 116.5(3) . . ?
C1 C27 C28 116.6(3) 3_655 . ?
C32 C28 C29 117.5(3) . . ?
C32 C28 C27 121.7(3) . . ?
C29 C28 C27 120.8(3) . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
N4 C30 C29 121.1(3) . . ?
N4 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
N4 C31 C32 120.3(4) . . ?
N4 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C31 C32 C28 120.9(3) . . ?
C31 C32 H32A 119.6 . . ?
C28 C32 H32A 119.6 . . ?
N4 C33 C34 109.1(3) . . ?
N4 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
N4 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O2 C34 C35 123.0(4) . . ?
O2 C34 C33 120.0(3) . . ?
C35 C34 C33 117.0(3) . . ?
C34 C35 C36 113.0(3) . . ?
C34 C35 C43 106.5(3) . . ?
C36 C35 C43 109.8(3) . . ?
C34 C35 C42 109.1(3) . . ?
C36 C35 C42 109.0(3) . . ?
C43 C35 C42 109.4(3) . . ?
C35 C36 C37 108.7(3) . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
C44 C37 C38 110.7(4) . . ?
C44 C37 C36 109.4(4) . . ?
C38 C37 C36 108.6(3) . . ?
C44 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C39 C38 C37 109.8(4) . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 109.8(4) . . ?
C38 C39 C43 109.0(4) . . ?
C40 C39 C43 109.4(4) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C43 C39 H39A 109.6 . . ?
C41 C40 C39 110.4(4) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C44 110.3(4) . . ?
C40 C41 C42 109.4(4) . . ?
C44 C41 C42 107.9(4) . . ?
C40 C41 H41A 109.7 . . ?
C44 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
C35 C42 C41 108.8(4) . . ?
C35 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C35 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C39 C43 C35 109.6(3) . . ?
C39 C43 H43A 109.8 . . ?
C35 C43 H43A 109.8 . . ?
C39 C43 H43B 109.8 . . ?
C35 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C37 C44 C41 110.5(3) . . ?
C37 C44 H44A 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C27 179.0(3) . . . 3_655 ?
C4 N1 C1 C2 0.1(4) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C27 C1 C2 C3 -179.0(4) 3_655 . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 N1 C4 C5 178.3(3) . . . . ?
C1 N1 C4 C3 -0.1(4) . . . . ?
C2 C3 C4 N1 0.1(4) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
N1 C4 C5 C23 -3.9(6) . . . . ?
C3 C4 C5 C23 174.2(4) . . . . ?
N1 C4 C5 C6 175.6(3) . . . . ?
C3 C4 C5 C6 -6.2(5) . . . . ?
C23 C5 C6 C7 123.4(4) . . . . ?
C4 C5 C6 C7 -56.2(5) . . . . ?
C23 C5 C6 C10 -56.2(5) . . . . ?
C4 C5 C6 C10 124.2(4) . . . . ?
C10 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C9 N3 C8 C7 -2.6(6) . . . . ?
C11 N3 C8 C7 175.4(3) . . . . ?
C6 C7 C8 N3 1.9(6) . . . . ?
C8 N3 C9 C10 0.6(5) . . . . ?
C11 N3 C9 C10 -177.4(3) . . . . ?
N3 C9 C10 C6 2.1(5) . . . . ?
C7 C6 C10 C9 -2.7(5) . . . . ?
C5 C6 C10 C9 177.0(3) . . . . ?
C9 N3 C11 C12 118.3(4) . . . . ?
C8 N3 C11 C12 -59.7(4) . . . . ?
N3 C11 C12 O1 11.6(5) . . . . ?
N3 C11 C12 C13 -168.6(3) . . . . ?
O1 C12 C13 C21 146.8(4) . . . . ?
C11 C12 C13 C21 -33.0(5) . . . . ?
O1 C12 C13 C14 -94.3(5) . . . . ?
C11 C12 C13 C14 85.9(4) . . . . ?
O1 C12 C13 C20 24.1(5) . . . . ?
C11 C12 C13 C20 -155.7(3) . . . . ?
C21 C13 C14 C15 -61.1(5) . . . . ?
C12 C13 C14 C15 177.9(4) . . . . ?
C20 C13 C14 C15 59.7(5) . . . . ?
C13 C14 C15 C22 -58.7(5) . . . . ?
C13 C14 C15 C16 59.4(5) . . . . ?
C22 C15 C16 C17 55.8(5) . . . . ?
C14 C15 C16 C17 -62.1(5) . . . . ?
C15 C16 C17 C18 -54.8(6) . . . . ?
C15 C16 C17 C21 61.6(5) . . . . ?
C16 C17 C18 C19 52.1(6) . . . . ?
C21 C17 C18 C19 -63.8(6) . . . . ?
C17 C18 C19 C22 -51.2(6) . . . . ?
C17 C18 C19 C20 63.9(5) . . . . ?
C21 C13 C20 C19 59.0(5) . . . . ?
C14 C13 C20 C19 -61.0(5) . . . . ?
C12 C13 C20 C19 -177.1(3) . . . . ?
C18 C19 C20 C13 -59.7(5) . . . . ?
C22 C19 C20 C13 59.4(5) . . . . ?
C14 C13 C21 C17 62.6(5) . . . . ?
C12 C13 C21 C17 179.8(4) . . . . ?
C20 C13 C21 C17 -58.0(5) . . . . ?
C16 C17 C21 C13 -61.3(5) . . . . ?
C18 C17 C21 C13 58.5(5) . . . . ?
C18 C19 C22 C15 54.1(6) . . . . ?
C20 C19 C22 C15 -61.1(5) . . . . ?
C16 C15 C22 C19 -55.5(5) . . . . ?
C14 C15 C22 C19 62.3(5) . . . . ?
C26 N2 C23 C5 176.5(3) . . . . ?
C26 N2 C23 C24 -1.2(4) . . . . ?
C4 C5 C23 N2 1.3(6) . . . . ?
C6 C5 C23 N2 -178.2(3) . . . . ?
C4 C5 C23 C24 178.6(3) . . . . ?
C6 C5 C23 C24 -0.9(5) . . . . ?
N2 C23 C24 C25 0.6(4) . . . . ?
C5 C23 C24 C25 -177.1(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 N2 C26 C27 -176.9(3) . . . . ?
C23 N2 C26 C25 1.4(4) . . . . ?
C24 C25 C26 N2 -1.0(4) . . . . ?
C24 C25 C26 C27 177.3(3) . . . . ?
N2 C26 C27 C1 0.4(6) . . . 3_655 ?
C25 C26 C27 C1 -177.6(4) . . . 3_655 ?
N2 C26 C27 C28 179.6(3) . . . . ?
C25 C26 C27 C28 1.7(5) . . . . ?
C26 C27 C28 C32 -106.2(4) . . . . ?
C1 C27 C28 C32 73.2(5) 3_655 . . . ?
C26 C27 C28 C29 73.4(5) . . . . ?
C1 C27 C28 C29 -107.3(4) 3_655 . . . ?
C32 C28 C29 C30 -3.4(6) . . . . ?
C27 C28 C29 C30 177.0(4) . . . . ?
C31 N4 C30 C29 0.2(6) . . . . ?
C33 N4 C30 C29 -173.0(3) . . . . ?
C28 C29 C30 N4 2.2(6) . . . . ?
C30 N4 C31 C32 -1.3(6) . . . . ?
C33 N4 C31 C32 171.9(4) . . . . ?
N4 C31 C32 C28 -0.1(6) . . . . ?
C29 C28 C32 C31 2.4(6) . . . . ?
C27 C28 C32 C31 -178.0(4) . . . . ?
C30 N4 C33 C34 73.2(4) . . . . ?
C31 N4 C33 C34 -100.0(4) . . . . ?
N4 C33 C34 O2 -16.0(5) . . . . ?
N4 C33 C34 C35 163.5(3) . . . . ?
O2 C34 C35 C36 -141.8(4) . . . . ?
C33 C34 C35 C36 38.8(5) . . . . ?
O2 C34 C35 C43 97.6(4) . . . . ?
C33 C34 C35 C43 -81.8(4) . . . . ?
O2 C34 C35 C42 -20.3(5) . . . . ?
C33 C34 C35 C42 160.2(3) . . . . ?
C34 C35 C36 C37 -178.3(3) . . . . ?
C43 C35 C36 C37 -59.5(4) . . . . ?
C42 C35 C36 C37 60.3(4) . . . . ?
C35 C36 C37 C44 -60.6(4) . . . . ?
C35 C36 C37 C38 60.3(5) . . . . ?
C44 C37 C38 C39 57.9(5) . . . . ?
C36 C37 C38 C39 -62.1(5) . . . . ?
C37 C38 C39 C40 -58.0(4) . . . . ?
C37 C38 C39 C43 61.8(4) . . . . ?
C38 C39 C40 C41 58.9(5) . . . . ?
C43 C39 C40 C41 -60.6(5) . . . . ?
C39 C40 C41 C44 -58.3(5) . . . . ?
C39 C40 C41 C42 60.3(5) . . . . ?
C34 C35 C42 C41 175.4(3) . . . . ?
C36 C35 C42 C41 -60.7(5) . . . . ?
C43 C35 C42 C41 59.3(5) . . . . ?
C40 C41 C42 C35 -59.6(5) . . . . ?
C44 C41 C42 C35 60.5(5) . . . . ?
C38 C39 C43 C35 -60.1(4) . . . . ?
C40 C39 C43 C35 59.9(5) . . . . ?
C34 C35 C43 C39 -177.8(3) . . . . ?
C36 C35 C43 C39 59.5(4) . . . . ?
C42 C35 C43 C39 -60.0(4) . . . . ?
C38 C37 C44 C41 -57.4(5) . . . . ?
C36 C37 C44 C41 62.2(5) . . . . ?
C40 C41 C44 C37 57.8(5) . . . . ?
C42 C41 C44 C37 -61.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.096
# 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 0.500 0.560 0.750 571 83 ' '
2 0.500 0.846 0.250 571 83 ' '
_platon_squeeze_details          
;
;
