# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 982005'
_audit_update_record             
;
2014-01-17 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H82 N8 O9'
_chemical_formula_weight         1441.47

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           Tticlinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.285(9)
_cell_length_b                   15.991(10)
_cell_length_c                   20.393(12)
_cell_angle_alpha                69.009(9)
_cell_angle_beta                 71.138(8)
_cell_angle_gamma                88.044(9)
_cell_volume                     4098(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      27.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_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  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            35481
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.2083
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.33
_reflns_number_total             18001
_reflns_number_gt                5423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1861P)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       0.0070(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18001
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.3952
_refine_ls_wR_factor_gt          0.2902
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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
O1 O 0.8038 0.1017 0.9011 0.290 Uani 1 1 d . . .
O2 O 0.7100 -0.1971 1.0764 0.290 Uani 1 1 d . . .
O3 O 1.2501 0.8110 0.1199 0.346 Uani 1 1 d . . .
O4 O 0.8472 0.2292 0.0756 0.137 Uani 1 1 d . . .
O5 O 0.1763 0.6490 0.0255 0.237 Uani 1 1 d . . .
O6 O 0.6959 0.7414 0.1694 0.395 Uani 1 1 d . . .
O7 O 1.0261 0.6700 -0.0011 0.214 Uani 1 1 d . . .
O8 O 0.8476 0.0815 0.1747 0.450 Uani 1 1 d . . .
O9 O 1.1015 -0.1637 0.8723 0.349 Uani 1 1 d . . .
N1 N 0.9807 0.6671 0.2122 0.083 Uani 1 1 d . . .
N2 N 0.7798 -0.2356 0.8714 0.102 Uani 1 1 d . . .
N3 N 0.7232 0.5825 0.7703 0.085 Uani 1 1 d . . .
N4 N 0.7364 -0.0918 0.3873 0.091 Uani 1 1 d . . .
N5 N 0.7558 0.6732 0.4437 0.074 Uani 1 1 d . . .
N6 N 0.5390 -0.0256 0.1401 0.129 Uani 1 1 d . . .
N7 N 0.4303 0.6575 -0.0284 0.087 Uani 1 1 d . . .
N8 N 1.0772 0.1071 0.4195 0.085 Uani 1 1 d . . .
C1 C 1.0038 0.6733 0.2685 0.083 Uani 1 1 d . . .
H1 H 1.0264 0.7297 0.2639 0.099 Uiso 1 1 calc R . .
C2 C 0.9965 0.6018 0.3336 0.070 Uani 1 1 d . . .
H2 H 1.0132 0.6109 0.3711 0.083 Uiso 1 1 calc R . .
C3 C 0.9480 0.5847 0.2213 0.078 Uani 1 1 d . . .
H3 H 0.9302 0.5785 0.1832 0.093 Uiso 1 1 calc R . .
C4 C 0.9389 0.5074 0.2841 0.065 Uani 1 1 d . . .
H4 H 0.9167 0.4518 0.2870 0.078 Uiso 1 1 calc R . .
C5 C 0.9640 0.5157 0.3428 0.058 Uani 1 1 d . . .
C6 C 0.9615 0.4370 0.4094 0.054 Uani 1 1 d . . .
C7 C 1.0441 0.4208 0.4319 0.063 Uani 1 1 d . . .
H7 H 1.1008 0.4608 0.4048 0.076 Uiso 1 1 calc R . .
C8 C 1.0452 0.3471 0.4934 0.064 Uani 1 1 d . . .
H8 H 1.1027 0.3363 0.5059 0.077 Uiso 1 1 calc R . .
C9 C 0.8748 0.3771 0.4523 0.053 Uani 1 1 d . . .
H9 H 0.8186 0.3855 0.4378 0.064 Uiso 1 1 calc R . .
C10 C 0.8741 0.3056 0.5163 0.051 Uani 1 1 d . . .
C11 C 0.9600 0.2898 0.5358 0.055 Uani 1 1 d . . .
C12 C 0.9391 0.2071 0.6032 0.052 Uani 1 1 d . . .
C13 C 1.0006 0.1596 0.6420 0.062 Uani 1 1 d . . .
H13 H 1.0653 0.1828 0.6300 0.075 Uiso 1 1 calc R . .
C14 C 0.9633 0.0774 0.6986 0.067 Uani 1 1 d . . .
H14 H 1.0043 0.0459 0.7246 0.080 Uiso 1 1 calc R . .
C15 C 0.8662 0.0393 0.7186 0.055 Uani 1 1 d . . .
C16 C 0.8332 -0.0539 0.7726 0.065 Uani 1 1 d . . .
C17 C 0.8661 -0.0922 0.8334 0.087 Uani 1 1 d . . .
H17 H 0.9077 -0.0578 0.8427 0.104 Uiso 1 1 calc R . .
C18 C 0.8367 -0.1826 0.8805 0.097 Uani 1 1 d . . .
H18 H 0.8596 -0.2058 0.9207 0.117 Uiso 1 1 calc R . .
C19 C 0.7490 -0.1986 0.8128 0.101 Uani 1 1 d . . .
H19 H 0.7085 -0.2352 0.8045 0.121 Uiso 1 1 calc R . .
C20 C 0.7726 -0.1099 0.7632 0.085 Uani 1 1 d . . .
H20 H 0.7474 -0.0888 0.7241 0.101 Uiso 1 1 calc R . .
C21 C 0.8049 0.0910 0.6802 0.058 Uani 1 1 d . . .
H21 H 0.7395 0.0690 0.6928 0.069 Uiso 1 1 calc R . .
C22 C 0.8407 0.1731 0.6246 0.051 Uani 1 1 d . . .
C23 C 0.7866 0.2391 0.5764 0.049 Uani 1 1 d . . .
C24 C 0.7125 0.2891 0.6187 0.049 Uani 1 1 d . . .
C25 C 0.7336 0.3465 0.6506 0.053 Uani 1 1 d . . .
H25 H 0.7977 0.3562 0.6499 0.064 Uiso 1 1 calc R . .
C26 C 0.6556 0.3896 0.6838 0.057 Uani 1 1 d . . .
C27 C 0.6768 0.4549 0.7164 0.058 Uani 1 1 d . . .
C28 C 0.7451 0.4420 0.7536 0.070 Uani 1 1 d . . .
H28 H 0.7779 0.3900 0.7613 0.083 Uiso 1 1 calc R . .
C29 C 0.7642 0.5058 0.7789 0.078 Uani 1 1 d . . .
H29 H 0.8098 0.4942 0.8042 0.094 Uiso 1 1 calc R . .
C30 C 0.6581 0.5948 0.7351 0.080 Uani 1 1 d . . .
H30 H 0.6279 0.6482 0.7279 0.096 Uiso 1 1 calc R . .
C31 C 0.6314 0.5359 0.7084 0.073 Uani 1 1 d . . .
H31 H 0.5836 0.5490 0.6851 0.087 Uiso 1 1 calc R . .
C32 C 0.5606 0.3722 0.6840 0.068 Uani 1 1 d . . .
H32 H 0.5090 0.4003 0.7067 0.081 Uiso 1 1 calc R . .
C33 C 0.5391 0.3157 0.6524 0.060 Uani 1 1 d . . .
H33 H 0.4748 0.3056 0.6535 0.072 Uiso 1 1 calc R . .
C34 C 0.6173 0.2740 0.6187 0.052 Uani 1 1 d . . .
C35 C 0.6200 0.2131 0.5780 0.054 Uani 1 1 d . . .
C36 C 0.5472 0.1758 0.5629 0.060 Uani 1 1 d . . .
H36 H 0.4818 0.1889 0.5794 0.072 Uiso 1 1 calc R . .
C37 C 0.5706 0.1199 0.5240 0.064 Uani 1 1 d . . .
H37 H 0.5212 0.0969 0.5130 0.077 Uiso 1 1 calc R . .
C38 C 0.6685 0.0964 0.5000 0.055 Uani 1 1 d . . .
C39 C 0.6930 0.0323 0.4604 0.056 Uani 1 1 d . . .
C40 C 0.6626 0.0396 0.4008 0.066 Uani 1 1 d . . .
H40 H 0.6260 0.0867 0.3837 0.079 Uiso 1 1 calc R . .
C41 C 0.6860 -0.0212 0.3670 0.082 Uani 1 1 d . . .
H41 H 0.6651 -0.0129 0.3266 0.098 Uiso 1 1 calc R . .
C42 C 0.7648 -0.1005 0.4457 0.084 Uani 1 1 d . . .
H42 H 0.7988 -0.1499 0.4625 0.101 Uiso 1 1 calc R . .
C43 C 0.7473 -0.0415 0.4825 0.067 Uani 1 1 d . . .
H43 H 0.7712 -0.0502 0.5216 0.081 Uiso 1 1 d R . .
C44 C 0.7432 0.1333 0.5153 0.053 Uani 1 1 d . . .
H44 H 0.8080 0.1180 0.5006 0.064 Uiso 1 1 calc R . .
C45 C 0.7200 0.1921 0.5521 0.052 Uani 1 1 d . . .
C46 C 0.7232 0.5884 0.4927 0.069 Uani 1 1 d . . .
H46 H 0.7283 0.5729 0.5398 0.082 Uiso 1 1 calc R . .
C47 C 0.6837 0.5248 0.4779 0.058 Uani 1 1 d . . .
H47 H 0.6601 0.4685 0.5152 0.070 Uiso 1 1 calc R . .
C48 C 0.7514 0.6913 0.3745 0.069 Uani 1 1 d . . .
H48 H 0.7754 0.7484 0.3388 0.082 Uiso 1 1 calc R . .
C49 C 0.7140 0.6310 0.3542 0.061 Uani 1 1 d . . .
H49 H 0.7119 0.6473 0.3062 0.073 Uiso 1 1 calc R . .
C50 C 0.6778 0.5424 0.4074 0.058 Uani 1 1 d . . .
C51 C 0.6358 0.4733 0.3893 0.052 Uani 1 1 d . . .
C52 C 0.5526 0.4156 0.4404 0.060 Uani 1 1 d . . .
H52 H 0.5215 0.4229 0.4855 0.072 Uiso 1 1 calc R . .
C53 C 0.5143 0.3478 0.4265 0.062 Uani 1 1 d . . .
H53 H 0.4569 0.3118 0.4608 0.075 Uiso 1 1 calc R . .
C54 C 0.6817 0.4606 0.3209 0.053 Uani 1 1 d . . .
H54 H 0.7357 0.4996 0.2845 0.064 Uiso 1 1 calc R . .
C55 C 0.6464 0.3908 0.3086 0.050 Uani 1 1 d . . .
C56 C 0.5625 0.3342 0.3610 0.053 Uani 1 1 d . . .
C57 C 0.5425 0.2669 0.3325 0.051 Uani 1 1 d . . .
C58 C 0.4651 0.1992 0.3619 0.063 Uani 1 1 d . . .
H58 H 0.4151 0.1908 0.4069 0.075 Uiso 1 1 calc R . .
C59 C 0.4649 0.1446 0.3220 0.065 Uani 1 1 d . . .
H59 H 0.4139 0.0988 0.3415 0.078 Uiso 1 1 calc R . .
C60 C 0.5393 0.1558 0.2530 0.062 Uani 1 1 d . . .
C61 C 0.5381 0.0943 0.2144 0.062 Uani 1 1 d . . .
C62 C 0.5000 0.0046 0.2525 0.085 Uani 1 1 d . . .
H62 H 0.4739 -0.0176 0.3042 0.103 Uiso 1 1 calc R . .
C63 C 0.5003 -0.0511 0.2153 0.114 Uani 1 1 d . . .
H63 H 0.4724 -0.1101 0.2430 0.136 Uiso 1 1 calc R . .
C64 C 0.5736 0.0606 0.1049 0.124 Uani 1 1 d . . .
H64 H 0.5991 0.0821 0.0531 0.148 Uiso 1 1 calc R . .
C65 C 0.5746 0.1214 0.1396 0.088 Uani 1 1 d . . .
H65 H 0.6006 0.1808 0.1110 0.105 Uiso 1 1 calc R . .
C66 C 0.6148 0.2253 0.2246 0.057 Uani 1 1 d . . .
H66 H 0.6641 0.2352 0.1790 0.069 Uiso 1 1 calc R . .
C67 C 0.6169 0.2797 0.2643 0.052 Uani 1 1 d . . .
C68 C 0.6911 0.3599 0.2424 0.048 Uani 1 1 d . . .
C69 C 0.7020 0.4337 0.1663 0.051 Uani 1 1 d . . .
C70 C 0.6280 0.4737 0.1391 0.058 Uani 1 1 d . . .
H70 H 0.5616 0.4570 0.1684 0.070 Uiso 1 1 calc R . .
C71 C 0.6539 0.5404 0.0659 0.055 Uani 1 1 d . . .
C72 C 0.5781 0.5809 0.0338 0.059 Uani 1 1 d . . .
C73 C 0.4870 0.5977 0.0771 0.080 Uani 1 1 d . . .
H73 H 0.4728 0.5835 0.1278 0.097 Uiso 1 1 calc R . .
C74 C 0.4176 0.6358 0.0432 0.091 Uani 1 1 d . . .
H74 H 0.3577 0.6470 0.0731 0.109 Uiso 1 1 calc R . .
C75 C 0.5153 0.6404 -0.0688 0.086 Uani 1 1 d . . .
H75 H 0.5257 0.6541 -0.1191 0.103 Uiso 1 1 calc R . .
C76 C 0.5922 0.6025 -0.0413 0.067 Uani 1 1 d . . .
H76 H 0.6511 0.5923 -0.0729 0.081 Uiso 1 1 calc R . .
C77 C 0.7545 0.5676 0.0257 0.065 Uani 1 1 d . . .
H77 H 0.7727 0.6134 -0.0210 0.078 Uiso 1 1 calc R . .
C78 C 0.8286 0.5272 0.0545 0.066 Uani 1 1 d . . .
H78 H 0.8953 0.5456 0.0269 0.079 Uiso 1 1 calc R . .
C79 C 0.8017 0.4597 0.1241 0.053 Uani 1 1 d . . .
C80 C 0.8623 0.4032 0.1658 0.052 Uani 1 1 d . . .
C81 C 0.9646 0.4026 0.1490 0.063 Uani 1 1 d . . .
H81 H 1.0067 0.4428 0.1039 0.076 Uiso 1 1 calc R . .
C82 C 1.0039 0.3429 0.1984 0.063 Uani 1 1 d . . .
H82 H 1.0725 0.3431 0.1865 0.076 Uiso 1 1 calc R . .
C83 C 0.9425 0.2822 0.2659 0.056 Uani 1 1 d . . .
C84 C 0.9880 0.2199 0.3205 0.059 Uani 1 1 d . . .
C85 C 1.0634 0.2527 0.3355 0.078 Uani 1 1 d . . .
H85 H 1.0863 0.3133 0.3124 0.093 Uiso 1 1 calc R . .
C86 C 1.1044 0.1952 0.3849 0.096 Uani 1 1 d . . .
H86 H 1.1543 0.2191 0.3948 0.116 Uiso 1 1 calc R . .
C87 C 1.0045 0.0752 0.4048 0.075 Uani 1 1 d . . .
H87 H 0.9840 0.0141 0.4283 0.090 Uiso 1 1 calc R . .
C88 C 0.9578 0.1279 0.3566 0.066 Uani 1 1 d . . .
H88 H 0.9071 0.1025 0.3483 0.080 Uiso 1 1 calc R . .
C89 C 0.8381 0.2808 0.2839 0.054 Uani 1 1 d . . .
H89 H 0.7963 0.2399 0.3286 0.065 Uiso 1 1 calc R . .
C90 C 0.7994 0.3412 0.2339 0.050 Uani 1 1 d . . .
C91 C 0.8930 0.0777 0.9469 0.360 Uani 1 1 d . . .
C92 C 0.6053 -0.1940 1.0636 0.481 Uani 1 1 d . . .
C93 C 1.3293 0.8511 0.1503 0.217 Uani 1 1 d . . .
C94 C 0.8915 0.3059 0.0150 0.127 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
O1 O3 1.5605 2_766 ?
O1 C91 1.7673 . ?
O2 C92 1.5958 . ?
O2 O6 1.7432 1_546 ?
O3 O1 1.5605 2_766 ?
O3 C93 1.6905 . ?
O4 C94 1.3750 . ?
O4 O9 1.5555 2_756 ?
O5 C94 1.4779 2_665 ?
O6 O2 1.7432 1_564 ?
O7 C94 1.1633 2_765 ?
O8 O9 1.3742 2_756 ?
O9 O8 1.3742 2_756 ?
O9 O4 1.5555 2_756 ?
N1 C1 1.3296 . ?
N1 C3 1.3409 . ?
N2 C18 1.2918 . ?
N2 C19 1.3359 . ?
N3 C30 1.3172 . ?
N3 C29 1.3192 . ?
N4 C41 1.3297 . ?
N4 C42 1.3388 . ?
N5 C46 1.3507 . ?
N5 C48 1.3587 . ?
N6 C64 1.3297 . ?
N6 C63 1.3581 . ?
N7 C75 1.3114 . ?
N7 C74 1.3261 . ?
N8 C87 1.3322 . ?
N8 C86 1.3338 . ?
C1 C2 1.3821 . ?
C2 C5 1.3948 . ?
C3 C4 1.3980 . ?
C4 C5 1.4030 . ?
C5 C6 1.4770 . ?
C6 C7 1.3825 . ?
C6 C9 1.4134 . ?
C7 C8 1.3833 . ?
C8 C11 1.3766 . ?
C9 C10 1.3912 . ?
C10 C11 1.3964 . ?
C10 C23 1.5372 . ?
C11 C12 1.4787 . ?
C12 C13 1.3953 . ?
C12 C22 1.3956 . ?
C13 C14 1.3811 . ?
C14 C15 1.4060 . ?
C15 C21 1.4126 . ?
C15 C16 1.4807 . ?
C16 C20 1.3673 . ?
C16 C17 1.3940 . ?
C17 C18 1.4054 . ?
C19 C20 1.3908 . ?
C21 C22 1.3690 . ?
C22 C23 1.5399 . ?
C23 C45 1.5267 . ?
C23 C24 1.5327 . ?
C24 C34 1.3880 . ?
C24 C25 1.3892 . ?
C25 C26 1.4024 . ?
C26 C32 1.3922 . ?
C26 C27 1.5087 . ?
C27 C28 1.3869 . ?
C27 C31 1.4087 . ?
C28 C29 1.3665 . ?
C30 C31 1.3630 . ?
C32 C33 1.3746 . ?
C33 C34 1.3946 . ?
C34 C35 1.4826 . ?
C35 C36 1.3839 . ?
C35 C45 1.4268 . ?
C36 C37 1.3616 . ?
C37 C38 1.4099 . ?
C38 C44 1.4055 . ?
C38 C39 1.4887 . ?
C39 C40 1.3835 . ?
C39 C43 1.4069 . ?
C40 C41 1.3560 . ?
C42 C43 1.3720 . ?
C44 C45 1.3712 . ?
C46 C47 1.3454 . ?
C47 C50 1.3932 . ?
C48 C49 1.3605 . ?
C49 C50 1.4267 . ?
C50 C51 1.4837 . ?
C51 C52 1.3914 . ?
C51 C54 1.4197 . ?
C52 C53 1.3847 . ?
C53 C56 1.3810 . ?
C54 C55 1.3743 . ?
C55 C56 1.3956 . ?
C55 C68 1.5409 . ?
C56 C57 1.4676 . ?
C57 C58 1.3933 . ?
C57 C67 1.4008 . ?
C58 C59 1.3915 . ?
C59 C60 1.4168 . ?
C60 C66 1.3979 . ?
C60 C61 1.4666 . ?
C61 C65 1.3474 . ?
C61 C62 1.3920 . ?
C62 C63 1.3600 . ?
C64 C65 1.3951 . ?
C66 C67 1.3900 . ?
C67 C68 1.5319 . ?
C68 C90 1.5309 . ?
C68 C69 1.5383 . ?
C69 C70 1.3835 . ?
C69 C79 1.3913 . ?
C70 C71 1.4254 . ?
C71 C77 1.3979 . ?
C71 C72 1.4570 . ?
C72 C76 1.3907 . ?
C72 C73 1.3957 . ?
C73 C74 1.3891 . ?
C75 C76 1.4136 . ?
C77 C78 1.4018 . ?
C78 C79 1.3791 . ?
C79 C80 1.4698 . ?
C80 C81 1.3903 . ?
C80 C90 1.4095 . ?
C81 C82 1.3714 . ?
C82 C83 1.3883 . ?
C83 C89 1.4148 . ?
C83 C84 1.5113 . ?
C84 C85 1.3763 . ?
C84 C88 1.3974 . ?
C85 C86 1.3724 . ?
C87 C88 1.3836 . ?
C89 C90 1.3777 . ?
C94 O7 1.1633 2_765 ?
C94 O5 1.4779 2_665 ?

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
O3 O1 C91 128.9 2_766 . ?
C92 O2 O6 110.4 . 1_546 ?
O1 O3 C93 96.6 2_766 . ?
C94 O4 O9 126.4 . 2_756 ?
O8 O9 O4 117.1 2_756 2_756 ?
C1 N1 C3 115.8 . . ?
C18 N2 C19 115.3 . . ?
C30 N3 C29 114.8 . . ?
C41 N4 C42 115.0 . . ?
C46 N5 C48 115.6 . . ?
C64 N6 C63 114.0 . . ?
C75 N7 C74 115.9 . . ?
C87 N8 C86 116.3 . . ?
N1 C1 C2 124.5 . . ?
C1 C2 C5 119.8 . . ?
N1 C3 C4 124.6 . . ?
C3 C4 C5 118.5 . . ?
C2 C5 C4 116.8 . . ?
C2 C5 C6 121.1 . . ?
C4 C5 C6 122.0 . . ?
C7 C6 C9 118.4 . . ?
C7 C6 C5 120.6 . . ?
C9 C6 C5 121.0 . . ?
C6 C7 C8 122.3 . . ?
C11 C8 C7 119.2 . . ?
C10 C9 C6 119.4 . . ?
C9 C10 C11 120.5 . . ?
C9 C10 C23 129.0 . . ?
C11 C10 C23 110.4 . . ?
C8 C11 C10 120.2 . . ?
C8 C11 C12 131.3 . . ?
C10 C11 C12 108.5 . . ?
C13 C12 C22 119.7 . . ?
C13 C12 C11 131.3 . . ?
C22 C12 C11 108.8 . . ?
C14 C13 C12 118.7 . . ?
C13 C14 C15 122.7 . . ?
C14 C15 C21 116.9 . . ?
C14 C15 C16 121.1 . . ?
C21 C15 C16 121.7 . . ?
C20 C16 C17 115.6 . . ?
C20 C16 C15 121.6 . . ?
C17 C16 C15 122.8 . . ?
C16 C17 C18 120.3 . . ?
N2 C18 C17 124.0 . . ?
N2 C19 C20 125.4 . . ?
C16 C20 C19 119.3 . . ?
C22 C21 C15 120.7 . . ?
C21 C22 C12 121.1 . . ?
C21 C22 C23 128.7 . . ?
C12 C22 C23 110.2 . . ?
C45 C23 C24 102.1 . . ?
C45 C23 C10 118.8 . . ?
C24 C23 C10 109.5 . . ?
C45 C23 C22 113.0 . . ?
C24 C23 C22 112.9 . . ?
C10 C23 C22 100.9 . . ?
C34 C24 C25 121.7 . . ?
C34 C24 C23 111.1 . . ?
C25 C24 C23 127.1 . . ?
C24 C25 C26 118.3 . . ?
C32 C26 C25 118.7 . . ?
C32 C26 C27 121.7 . . ?
C25 C26 C27 119.6 . . ?
C28 C27 C31 114.9 . . ?
C28 C27 C26 122.9 . . ?
C31 C27 C26 122.1 . . ?
C29 C28 C27 120.1 . . ?
N3 C29 C28 125.2 . . ?
N3 C30 C31 125.6 . . ?
C30 C31 C27 119.4 . . ?
C33 C32 C26 123.4 . . ?
C32 C33 C34 117.5 . . ?
C24 C34 C33 120.3 . . ?
C24 C34 C35 108.8 . . ?
C33 C34 C35 130.9 . . ?
C36 C35 C45 118.9 . . ?
C36 C35 C34 132.7 . . ?
C45 C35 C34 108.4 . . ?
C37 C36 C35 120.5 . . ?
C36 C37 C38 121.3 . . ?
C44 C38 C37 118.9 . . ?
C44 C38 C39 120.0 . . ?
C37 C38 C39 121.1 . . ?
C40 C39 C43 115.5 . . ?
C40 C39 C38 122.8 . . ?
C43 C39 C38 121.7 . . ?
C41 C40 C39 120.5 . . ?
N4 C41 C40 125.1 . . ?
N4 C42 C43 124.6 . . ?
C42 C43 C39 119.3 . . ?
C45 C44 C38 119.6 . . ?
C44 C45 C35 120.7 . . ?
C44 C45 C23 129.4 . . ?
C35 C45 C23 109.7 . . ?
C47 C46 N5 124.6 . . ?
C46 C47 C50 120.6 . . ?
N5 C48 C49 123.9 . . ?
C48 C49 C50 119.5 . . ?
C47 C50 C49 115.8 . . ?
C47 C50 C51 121.8 . . ?
C49 C50 C51 122.4 . . ?
C52 C51 C54 117.7 . . ?
C52 C51 C50 120.9 . . ?
C54 C51 C50 121.3 . . ?
C53 C52 C51 122.3 . . ?
C56 C53 C52 119.1 . . ?
C55 C54 C51 119.9 . . ?
C54 C55 C56 120.9 . . ?
C54 C55 C68 128.1 . . ?
C56 C55 C68 111.0 . . ?
C53 C56 C55 120.0 . . ?
C53 C56 C57 131.5 . . ?
C55 C56 C57 108.5 . . ?
C58 C57 C67 120.4 . . ?
C58 C57 C56 130.6 . . ?
C67 C57 C56 108.9 . . ?
C59 C58 C57 118.1 . . ?
C58 C59 C60 122.7 . . ?
C66 C60 C59 117.6 . . ?
C66 C60 C61 121.6 . . ?
C59 C60 C61 120.7 . . ?
C65 C61 C62 116.0 . . ?
C65 C61 C60 121.7 . . ?
C62 C61 C60 122.3 . . ?
C63 C62 C61 121.1 . . ?
N6 C63 C62 123.8 . . ?
N6 C64 C65 125.1 . . ?
C61 C65 C64 120.0 . . ?
C67 C66 C60 120.4 . . ?
C66 C67 C57 120.8 . . ?
C66 C67 C68 128.4 . . ?
C57 C67 C68 110.8 . . ?
C90 C68 C67 117.3 . . ?
C90 C68 C69 101.7 . . ?
C67 C68 C69 114.2 . . ?
C90 C68 C55 109.9 . . ?
C67 C68 C55 100.7 . . ?
C69 C68 C55 113.6 . . ?
C70 C69 C79 120.8 . . ?
C70 C69 C68 128.5 . . ?
C79 C69 C68 110.7 . . ?
C69 C70 C71 119.8 . . ?
C77 C71 C70 118.1 . . ?
C77 C71 C72 120.5 . . ?
C70 C71 C72 121.5 . . ?
C76 C72 C73 116.6 . . ?
C76 C72 C71 121.4 . . ?
C73 C72 C71 122.0 . . ?
C74 C73 C72 119.2 . . ?
N7 C74 C73 124.9 . . ?
N7 C75 C76 124.6 . . ?
C72 C76 C75 118.7 . . ?
C71 C77 C78 121.3 . . ?
C79 C78 C77 119.5 . . ?
C78 C79 C69 120.4 . . ?
C78 C79 C80 131.1 . . ?
C69 C79 C80 108.4 . . ?
C81 C80 C90 119.2 . . ?
C81 C80 C79 131.3 . . ?
C90 C80 C79 109.5 . . ?
C82 C81 C80 120.4 . . ?
C81 C82 C83 120.8 . . ?
C82 C83 C89 119.9 . . ?
C82 C83 C84 119.5 . . ?
C89 C83 C84 120.6 . . ?
C85 C84 C88 117.3 . . ?
C85 C84 C83 120.1 . . ?
C88 C84 C83 122.6 . . ?
C86 C85 C84 119.5 . . ?
N8 C86 C85 124.2 . . ?
N8 C87 C88 123.7 . . ?
C87 C88 C84 118.9 . . ?
C90 C89 C83 118.9 . . ?
C89 C90 C80 120.9 . . ?
C89 C90 C68 129.5 . . ?
C80 C90 C68 109.4 . . ?
O7 C94 O4 120.1 2_765 . ?
O7 C94 O5 126.6 2_765 2_665 ?
O4 C94 O5 113.3 . 2_665 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.33
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.095
