# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cgmb160309
_database_code_depnum_ccdc_archive 'CCDC 1867282'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;Institut de Chimie de Strasbourg
France
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H120 N4 O12'
_chemical_formula_sum            'C80 H120 N4 O12'
_chemical_formula_weight         1329.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   24.2858(18)
_cell_length_b                   16.1704(12)
_cell_length_c                   9.8778(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.135(6)
_cell_angle_gamma                90
_cell_volume                     3849.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4353
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      65.62

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26423
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_max         67.018
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             6626
_reflns_number_gt                3493
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1085P)²+1.2861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00077(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6626
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2371
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_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
C1 C 0.51329(16) 0.0610(2) 0.8039(4) 0.0460(9) Uani 1 1 d . . . . .
C2 C 0.52907(14) 0.01965(19) 0.6805(3) 0.0395(8) Uani 1 1 d . . . . .
C3 C 0.49236(14) 0.02006(18) 0.5584(3) 0.0353(8) Uani 1 1 d . . . . .
C4 C 0.44026(14) 0.05811(19) 0.5519(3) 0.0379(8) Uani 1 1 d . . . . .
C5 C 0.42330(16) 0.0999(2) 0.6729(4) 0.0438(9) Uani 1 1 d . . . . .
C6 C 0.57987(15) -0.0178(2) 0.6843(4) 0.0470(9) Uani 1 1 d . . . . .
H6 H 0.6048 -0.0171 0.7664 0.056 Uiso 1 1 calc R U . . .
C7 C 0.40458(15) 0.0570(2) 0.4317(4) 0.0466(9) Uani 1 1 d . . . . .
H7 H 0.3693 0.0830 0.4275 0.056 Uiso 1 1 calc R U . . .
C8 C 0.44416(16) 0.1394(2) 0.9142(3) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.4686 0.1205 0.9961 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4057 0.1232 0.9254 0.057 Uiso 1 1 calc R U . . .
C9 C 0.44734(15) 0.2327(2) 0.9053(3) 0.0429(9) Uani 1 1 d . . . . .
H9A H 0.4242 0.2511 0.8211 0.052 Uiso 1 1 calc R U . . .
H9B H 0.4314 0.2570 0.9838 0.052 Uiso 1 1 calc R U . . .
C10 C 0.53682(15) 0.27971(19) 1.0189(3) 0.0380(8) Uani 1 1 d . . . . .
C11 C 0.59207(14) 0.31640(19) 1.0073(3) 0.0369(8) Uani 1 1 d . . . . .
C12 C 0.60325(14) 0.35796(19) 0.8895(3) 0.0391(8) Uani 1 1 d . . . . .
H12 H 0.5753 0.3626 0.8135 0.047 Uiso 1 1 calc R U . . .
C13 C 0.65490(15) 0.39215(19) 0.8838(3) 0.0406(9) Uani 1 1 d . . . . .
C14 C 0.69597(15) 0.3867(2) 0.9964(3) 0.0412(8) Uani 1 1 d . . . . .
C15 C 0.68453(15) 0.3451(2) 1.1117(3) 0.0397(8) Uani 1 1 d . . . . .
C16 C 0.63293(14) 0.31069(19) 1.1182(3) 0.0393(8) Uani 1 1 d . . . . .
H16 H 0.6254 0.2830 1.1987 0.047 Uiso 1 1 calc R U . . .
C17 C 0.63796(15) 0.4223(2) 0.6433(3) 0.0471(9) Uani 1 1 d . . . . .
H17A H 0.6080 0.4642 0.6342 0.057 Uiso 1 1 calc R U . . .
H17B H 0.6209 0.3667 0.6348 0.057 Uiso 1 1 calc R U . . .
C18 C 0.67547(16) 0.4348(2) 0.5352(4) 0.0521(10) Uani 1 1 d . . . . .
H18A H 0.6548 0.4199 0.4458 0.062 Uiso 1 1 calc R U . . .
H18B H 0.7071 0.3961 0.5528 0.062 Uiso 1 1 calc R U . . .
C19 C 0.69812(18) 0.5211(2) 0.5252(4) 0.0605(11) Uani 1 1 d . . . . .
H19A H 0.7184 0.5370 0.6145 0.073 Uiso 1 1 calc R U . . .
H19B H 0.6669 0.5602 0.5040 0.073 Uiso 1 1 calc R U . . .
C20 C 0.73708(18) 0.5282(2) 0.4156(4) 0.0682(12) Uani 1 1 d . . . . .
H20A H 0.7695 0.4920 0.4414 0.082 Uiso 1 1 calc R U . . .
H20B H 0.7175 0.5070 0.3286 0.082 Uiso 1 1 calc R U . . .
C21 C 0.75804(18) 0.6147(3) 0.3909(5) 0.0739(13) Uani 1 1 d . . . . .
H21A H 0.7743 0.6387 0.4792 0.089 Uiso 1 1 calc R U . . .
H21B H 0.7879 0.6110 0.3315 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7131(2) 0.6722(3) 0.3251(6) 0.1068(19) Uani 1 1 d . . . . .
H22A H 0.6959 0.6994 0.3992 0.128 Uiso 1 1 calc R U . A 1
H22B H 0.6841 0.6376 0.2736 0.128 Uiso 1 1 calc R U . A 1
C23 C 0.7286(4) 0.7400(5) 0.2287(9) 0.092(2) Uani 0.6 1 d . . P B 1
H23A H 0.7493 0.7158 0.1581 0.110 Uiso 0.6 1 calc R U P B 1
H23B H 0.6946 0.7664 0.1824 0.110 Uiso 0.6 1 calc R U P B 1
C24 C 0.7624(5) 0.8008(7) 0.3063(13) 0.104(3) Uani 0.6 1 d . . P B 1
H24A H 0.7423 0.8229 0.3784 0.156 Uiso 0.6 1 calc R U P B 1
H24B H 0.7710 0.8458 0.2460 0.156 Uiso 0.6 1 calc R U P B 1
H24C H 0.7970 0.7750 0.3476 0.156 Uiso 0.6 1 calc R U P B 1
C23B C 0.7444(7) 0.7674(10) 0.3437(17) 0.092(2) Uani 0.4 1 d . . P B 2
H23C H 0.7163 0.8119 0.3284 0.110 Uiso 0.4 1 calc R U P B 2
H23D H 0.7643 0.7735 0.4368 0.110 Uiso 0.4 1 calc R U P B 2
C24B C 0.7842(7) 0.7725(10) 0.2400(19) 0.104(3) Uani 0.4 1 d . . P B 2
H24D H 0.8148 0.7336 0.2641 0.156 Uiso 0.4 1 calc R U P B 2
H24E H 0.7990 0.8288 0.2381 0.156 Uiso 0.4 1 calc R U P B 2
H24F H 0.7650 0.7584 0.1498 0.156 Uiso 0.4 1 calc R U P B 2
C25 C 0.75695(18) 0.5008(2) 0.9978(5) 0.0772(14) Uani 1 1 d . . . . .
H25A H 0.7439 0.5218 1.0825 0.093 Uiso 1 1 calc R U . . .
H25B H 0.7355 0.5287 0.9191 0.093 Uiso 1 1 calc R U . . .
C26 C 0.8168(2) 0.5186(3) 0.9995(6) 0.1031(19) Uani 1 1 d . . . . .
H26A H 0.8289 0.4945 0.9159 0.124 Uiso 1 1 calc R U . . .
H26B H 0.8213 0.5792 0.9939 0.124 Uiso 1 1 calc R U . . .
C27 C 0.85478(19) 0.4884(3) 1.1176(5) 0.0798(14) Uani 1 1 d . . . . .
H27A H 0.8443 0.5161 1.2001 0.096 Uiso 1 1 calc R U . . .
H27B H 0.8477 0.4286 1.1276 0.096 Uiso 1 1 calc R U . . .
C28 C 0.9150(2) 0.4993(4) 1.1178(6) 0.1052(19) Uani 1 1 d . . . . .
H28A H 0.9261 0.4632 1.0449 0.126 Uiso 1 1 calc R U . . .
H28B H 0.9208 0.5570 1.0889 0.126 Uiso 1 1 calc R U . . .
C29 C 0.9535(2) 0.4849(3) 1.2356(6) 0.1040(19) Uani 1 1 d . . . . .
H29A H 0.9477 0.4272 1.2636 0.125 Uiso 1 1 calc R U . . .
H29B H 0.9419 0.5206 1.3084 0.125 Uiso 1 1 calc R U . . .
C30 C 1.0135(2) 0.4958(4) 1.2400(6) 0.0996(18) Uani 1 1 d . . . . .
H30A H 1.0252 0.4573 1.1712 0.120 Uiso 1 1 calc R U . . .
H30B H 1.0189 0.5523 1.2052 0.120 Uiso 1 1 calc R U . . .
C31 C 1.0524(3) 0.4868(5) 1.3568(9) 0.167(4) Uani 1 1 d . . . . .
H31A H 1.0468 0.4304 1.3919 0.200 Uiso 1 1 calc R U . . .
H31B H 1.0408 0.5256 1.4254 0.200 Uiso 1 1 calc R U . . .
C32 C 1.1126(2) 0.4971(4) 1.3614(7) 0.130(2) Uani 1 1 d . . . . .
H32A H 1.1282 0.4487 1.3202 0.195 Uiso 1 1 calc R U . . .
H32B H 1.1293 0.5025 1.4565 0.195 Uiso 1 1 calc R U . . .
H32C H 1.1204 0.5469 1.3106 0.195 Uiso 1 1 calc R U . . .
C33 C 0.72693(16) 0.2773(2) 1.3157(4) 0.0494(10) Uani 1 1 d . . . . .
H33A H 0.7210 0.2227 1.2709 0.059 Uiso 1 1 calc R U . . .
H33B H 0.6963 0.2874 1.3710 0.059 Uiso 1 1 calc R U . . .
C34 C 0.78224(16) 0.2790(2) 1.4054(4) 0.0550(10) Uani 1 1 d . . . . .
H34A H 0.7884 0.3354 1.4436 0.066 Uiso 1 1 calc R U . . .
H34B H 0.7807 0.2405 1.4826 0.066 Uiso 1 1 calc R U . . .
C35 C 0.83090(16) 0.2557(2) 1.3314(4) 0.0582(11) Uani 1 1 d . . . . .
H35A H 0.8325 0.2939 1.2536 0.070 Uiso 1 1 calc R U . . .
H35B H 0.8252 0.1991 1.2943 0.070 Uiso 1 1 calc R U . . .
C36 C 0.88603(17) 0.2590(3) 1.4236(4) 0.0679(12) Uani 1 1 d . . . . .
H36A H 0.8901 0.3144 1.4664 0.082 Uiso 1 1 calc R U . . .
H36B H 0.8852 0.2179 1.4975 0.082 Uiso 1 1 calc R U . . .
C37 C 0.93617(18) 0.2423(3) 1.3508(5) 0.0761(13) Uani 1 1 d . . . . .
H37A H 0.9367 0.2827 1.2757 0.091 Uiso 1 1 calc R U . . .
H37B H 0.9327 0.1864 1.3098 0.091 Uiso 1 1 calc R U . . .
C38 C 0.99054(18) 0.2477(3) 1.4437(5) 0.0828(15) Uani 1 1 d . . . . .
H38A H 0.9921 0.3014 1.4919 0.099 Uiso 1 1 calc R U . . .
H38B H 0.9913 0.2035 1.5134 0.099 Uiso 1 1 calc R U . . .
C39 C 1.0415(2) 0.2396(3) 1.3718(6) 0.1024(18) Uani 1 1 d . . . . .
H39A H 1.0408 0.2835 1.3018 0.123 Uiso 1 1 calc R U . . .
H39B H 1.0403 0.1856 1.3242 0.123 Uiso 1 1 calc R U . . .
C40 C 1.0959(2) 0.2457(4) 1.4672(7) 0.126(2) Uani 1 1 d . . . . .
H40A H 1.0979 0.2995 1.5134 0.189 Uiso 1 1 calc R U . . .
H40B H 1.1273 0.2402 1.4142 0.189 Uiso 1 1 calc R U . . .
H40C H 1.0975 0.2014 1.5353 0.189 Uiso 1 1 calc R U . . .
N1 N 0.46071(12) 0.09760(16) 0.7930(3) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.50302(13) 0.26443(16) 0.9043(3) 0.0398(7) Uani 1 1 d . . . . .
O1 O 0.54413(11) 0.06244(17) 0.9116(3) 0.0638(8) Uani 1 1 d . . . . .
O2 O 0.37904(11) 0.13526(16) 0.6731(3) 0.0598(7) Uani 1 1 d . . . . .
O3 O 0.52202(10) 0.26585(15) 1.1326(2) 0.0501(7) Uani 1 1 d . . . . .
O4 O 0.67164(10) 0.43065(15) 0.7729(2) 0.0547(7) Uani 1 1 d . . . . .
O5 O 0.74902(10) 0.41429(15) 0.9878(2) 0.0531(7) Uani 1 1 d . . . . .
O6 O 0.72844(10) 0.34124(14) 1.2150(2) 0.0494(7) Uani 1 1 d . . . . .
H2N H 0.5173(15) 0.265(2) 0.820(4) 0.057(11) Uiso 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 1.223(4) . ?
C1 N1 1.399(4) . ?
C1 C2 1.482(5) . ?
C2 C6 1.370(5) . ?
C2 C3 1.407(4) . ?
C3 C4 1.401(5) . ?
C3 C3 1.413(6) 3_656 ?
C4 C7 1.381(4) . ?
C4 C5 1.476(5) . ?
C5 O2 1.217(4) . ?
C5 N1 1.402(4) . ?
C6 C7 1.402(5) 3_656 ?
C6 H6 0.9500 . ?
C7 C6 1.402(5) 3_656 ?
C7 H7 0.9500 . ?
C8 N1 1.474(4) . ?
C8 C9 1.514(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.447(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.241(4) . ?
C10 N2 1.336(4) . ?
C10 C11 1.484(5) . ?
C11 C16 1.387(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 O4 1.365(4) . ?
C13 C14 1.401(5) . ?
C14 O5 1.376(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.380(4) . ?
C15 O6 1.383(4) . ?
C16 H16 0.9500 . ?
C17 O4 1.438(4) . ?
C17 C18 1.501(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.507(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.518(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(10) . ?
C22 C23B 1.717(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.439(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23B C24B 1.50(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 O5 1.415(4) . ?
C25 C26 1.479(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.477(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.474(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.419(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.461(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.407(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.464(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O6 1.439(4) . ?
C33 C34 1.515(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.512(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.514(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.514(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.507(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.529(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N2 H2N 0.94(4) . ?

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 N1 120.9(3) . . ?
O1 C1 C2 122.1(3) . . ?
N1 C1 C2 117.0(3) . . ?
C6 C2 C3 119.9(3) . . ?
C6 C2 C1 120.0(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 C3 119.4(4) . 3_656 ?
C2 C3 C3 119.6(4) . 3_656 ?
C7 C4 C3 120.1(3) . . ?
C7 C4 C5 119.6(3) . . ?
C3 C4 C5 120.3(3) . . ?
O2 C5 N1 119.4(3) . . ?
O2 C5 C4 123.5(3) . . ?
N1 C5 C4 117.1(3) . . ?
C2 C6 C7 120.7(3) . 3_656 ?
C2 C6 H6 119.7 . . ?
C7 C6 H6 119.7 3_656 . ?
C4 C7 C6 120.3(3) . 3_656 ?
C4 C7 H7 119.8 . . ?
C6 C7 H7 119.8 3_656 . ?
N1 C8 C9 112.9(3) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C8 114.1(3) . . ?
N2 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O3 C10 N2 121.1(3) . . ?
O3 C10 C11 120.6(3) . . ?
N2 C10 C11 118.3(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 C10 118.5(3) . . ?
C12 C11 C10 121.8(3) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O4 C13 C12 125.4(3) . . ?
O4 C13 C14 114.3(3) . . ?
C12 C13 C14 120.3(3) . . ?
O5 C14 C15 119.7(3) . . ?
O5 C14 C13 120.7(3) . . ?
C15 C14 C13 119.3(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 O6 124.7(3) . . ?
C14 C15 O6 114.5(3) . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O4 C17 C18 107.0(3) . . ?
O4 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O4 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 115.5(3) . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 112.3(3) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 115.6(4) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C20 113.3(4) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 119.1(5) . . ?
C21 C22 C23B 102.6(7) . . ?
C21 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C21 C22 H22B 107.5 . . ?
C23 C22 H22B 107.5 . . ?
H22A C22 H22B 107.0 . . ?
C24 C23 C22 109.0(8) . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24B C23B C22 106.9(12) . . ?
C24B C23B H23C 110.3 . . ?
C22 C23B H23C 110.3 . . ?
C24B C23B H23D 110.3 . . ?
C22 C23B H23D 110.3 . . ?
H23C C23B H23D 108.6 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O5 C25 C26 108.5(4) . . ?
O5 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O5 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C25 117.5(5) . . ?
C27 C26 H26A 107.9 . . ?
C25 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
C25 C26 H26B 107.9 . . ?
H26A C26 H26B 107.2 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27A 107.6 . . ?
C26 C27 H27A 107.6 . . ?
C28 C27 H27B 107.6 . . ?
C26 C27 H27B 107.6 . . ?
H27A C27 H27B 107.0 . . ?
C29 C28 C27 122.3(5) . . ?
C29 C28 H28A 106.7 . . ?
C27 C28 H28A 106.7 . . ?
C29 C28 H28B 106.7 . . ?
C27 C28 H28B 106.7 . . ?
H28A C28 H28B 106.6 . . ?
C28 C29 C30 123.9(5) . . ?
C28 C29 H29A 106.4 . . ?
C30 C29 H29A 106.4 . . ?
C28 C29 H29B 106.4 . . ?
C30 C29 H29B 106.4 . . ?
H29A C29 H29B 106.4 . . ?
C31 C30 C29 125.3(6) . . ?
C31 C30 H30A 106.0 . . ?
C29 C30 H30A 106.0 . . ?
C31 C30 H30B 106.0 . . ?
C29 C30 H30B 106.0 . . ?
H30A C30 H30B 106.3 . . ?
C30 C31 C32 125.5(7) . . ?
C30 C31 H31A 106.0 . . ?
C32 C31 H31A 106.0 . . ?
C30 C31 H31B 106.0 . . ?
C32 C31 H31B 106.0 . . ?
H31A C31 H31B 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 C34 107.1(3) . . ?
O6 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O6 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 113.7(3) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 112.6(3) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 114.1(4) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 113.2(4) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 114.5(4) . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 113.7(5) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 N1 C5 124.4(3) . . ?
C1 N1 C8 118.0(3) . . ?
C5 N1 C8 117.5(3) . . ?
C10 N2 C9 122.4(3) . . ?
C10 N2 H2N 119(2) . . ?
C9 N2 H2N 117(2) . . ?
C13 O4 C17 118.6(3) . . ?
C14 O5 C25 115.9(3) . . ?
C15 O6 C33 117.3(3) . . ?

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
O1 C1 C2 C6 -0.8(5) . . . . ?
N1 C1 C2 C6 -179.7(3) . . . . ?
O1 C1 C2 C3 -179.6(3) . . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
C6 C2 C3 C4 -179.9(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C6 C2 C3 C3 1.6(5) . . . 3_656 ?
C1 C2 C3 C3 -179.6(3) . . . 3_656 ?
C2 C3 C4 C7 -179.3(3) . . . . ?
C3 C3 C4 C7 -0.7(5) 3_656 . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C3 C4 C5 179.7(3) 3_656 . . . ?
C7 C4 C5 O2 -0.9(5) . . . . ?
C3 C4 C5 O2 178.7(3) . . . . ?
C7 C4 C5 N1 178.7(3) . . . . ?
C3 C4 C5 N1 -1.7(4) . . . . ?
C3 C2 C6 C7 -1.1(5) . . . 3_656 ?
C1 C2 C6 C7 -179.9(3) . . . 3_656 ?
C3 C4 C7 C6 0.2(5) . . . 3_656 ?
C5 C4 C7 C6 179.8(3) . . . 3_656 ?
N1 C8 C9 N2 -65.4(4) . . . . ?
O3 C10 C11 C16 20.3(5) . . . . ?
N2 C10 C11 C16 -161.7(3) . . . . ?
O3 C10 C11 C12 -158.1(3) . . . . ?
N2 C10 C11 C12 19.9(5) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C11 C12 C13 O4 176.8(3) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
O4 C13 C14 O5 -3.6(4) . . . . ?
C12 C13 C14 O5 174.4(3) . . . . ?
O4 C13 C14 C15 -176.7(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
O5 C14 C15 C16 -174.5(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
O5 C14 C15 O6 5.0(4) . . . . ?
C13 C14 C15 O6 178.1(3) . . . . ?
C14 C15 C16 C11 1.0(5) . . . . ?
O6 C15 C16 C11 -178.4(3) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
C10 C11 C16 C15 -179.1(3) . . . . ?
O4 C17 C18 C19 -67.8(4) . . . . ?
C17 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 175.2(4) . . . . ?
C19 C20 C21 C22 -69.0(6) . . . . ?
C20 C21 C22 C23 -148.1(6) . . . . ?
C20 C21 C22 C23B 167.6(6) . . . . ?
C21 C22 C23 C24 -68.6(10) . . . . ?
C23B C22 C23 C24 9.1(12) . . . . ?
C21 C22 C23B C24B 75.9(13) . . . . ?
C23 C22 C23B C24B -43.1(11) . . . . ?
O5 C25 C26 C27 -65.3(6) . . . . ?
C25 C26 C27 C28 175.4(5) . . . . ?
C26 C27 C28 C29 169.2(5) . . . . ?
C27 C28 C29 C30 -179.4(5) . . . . ?
C28 C29 C30 C31 176.1(6) . . . . ?
C29 C30 C31 C32 179.6(6) . . . . ?
O6 C33 C34 C35 -65.6(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C34 C35 C36 C37 -175.7(4) . . . . ?
C35 C36 C37 C38 178.8(4) . . . . ?
C36 C37 C38 C39 -174.3(4) . . . . ?
C37 C38 C39 C40 179.6(4) . . . . ?
O1 C1 N1 C5 178.8(3) . . . . ?
C2 C1 N1 C5 -2.3(5) . . . . ?
O1 C1 N1 C8 1.4(5) . . . . ?
C2 C1 N1 C8 -179.8(3) . . . . ?
O2 C5 N1 C1 -178.0(3) . . . . ?
C4 C5 N1 C1 2.3(5) . . . . ?
O2 C5 N1 C8 -0.5(5) . . . . ?
C4 C5 N1 C8 179.8(3) . . . . ?
C9 C8 N1 C1 103.5(4) . . . . ?
C9 C8 N1 C5 -74.1(4) . . . . ?
O3 C10 N2 C9 1.2(5) . . . . ?
C11 C10 N2 C9 -176.8(3) . . . . ?
C8 C9 N2 C10 -86.0(4) . . . . ?
C12 C13 O4 C17 -12.7(5) . . . . ?
C14 C13 O4 C17 165.3(3) . . . . ?
C18 C17 O4 C13 -154.8(3) . . . . ?
C15 C14 O5 C25 -108.4(4) . . . . ?
C13 C14 O5 C25 78.6(4) . . . . ?
C26 C25 O5 C14 174.8(4) . . . . ?
C16 C15 O6 C33 20.4(5) . . . . ?
C14 C15 O6 C33 -159.1(3) . . . . ?
C34 C33 O6 C15 172.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O3 0.94(4) 1.94(4) 2.822(3) 157(3) 4_565

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

