# Electronic Supplementary Material (ESI) for Soft Matter
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         777
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Maity, Sibaprasad'
'Jana, Poulami'
'Maity, Suman'
'Haldar, Debasish'

_publ_contact_author_name        'Dr Debasish Haldar'
_publ_contact_author_email       deba_h76@yahoo.com

_publ_section_title              
;
Mesoporous vesicles from
supramolecular helical peptide as drug cargo
;

# Attachment '- LUPPU.cif'

data_ac
_database_code_depnum_ccdc_archive 'CCDC 827205'
#TrackingRef '- LUPPU.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H55 N5 O8'
_chemical_formula_sum            'C38 H55 N5 O8'
_chemical_formula_weight         709.83

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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(5)
_symmetry_space_group_name_Hall  'P 65'
_chemical_absolute_configuration syn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'

_cell_length_a                   10.9741(8)
_cell_length_b                   10.9741(8)
_cell_length_c                   59.527(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6208.4(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4347
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      18.14

_exptl_crystal_description       blocked
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.564
_exptl_crystal_size_min          0.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19943
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         21.21
_reflns_number_total             4515
_reflns_number_gt                3686
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0094(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         4515
_refine_ls_number_parameters     471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2250
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.157

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
N12 N -0.0961(5) 0.2483(5) 0.99201(7) 0.0607(12) Uani 1 1 d . . .
H12 H -0.0346 0.2955 0.9819 0.073 Uiso 1 1 calc R . .
N13 N 0.0391(5) 0.2576(5) 1.03135(7) 0.0589(12) Uani 1 1 d . . .
H100 H 0.0508 0.2285 1.0186 0.071 Uiso 1 1 calc R . .
O3 O -0.2530(7) 0.0363(7) 1.00457(10) 0.137(3) Uani 1 1 d . . .
N14 N -0.0403(5) -0.0070(6) 1.04654(8) 0.0738(14) Uani 1 1 d . . .
H14 H -0.0663 0.0129 1.0341 0.089 Uiso 1 1 calc R . .
C1 C 0.3582(18) 0.5697(17) 0.88974(18) 0.222(10) Uani 1 1 d . . .
H1A H 0.4393 0.5642 0.8852 0.333 Uiso 1 1 calc R . .
H1B H 0.3654 0.6548 0.8840 0.333 Uiso 1 1 calc R . .
H1C H 0.2749 0.4901 0.8839 0.333 Uiso 1 1 calc R . .
C2 C 0.3506(11) 0.5697(10) 0.91464(17) 0.115(3) Uani 1 1 d . . .
O10 O 0.3080(8) 0.4302(7) 0.92078(12) 0.150(3) Uani 1 1 d . . .
C4 C 0.2898(10) 0.3864(11) 0.94204(17) 0.110(3) Uani 1 1 d . . .
N10 N 0.2565(6) 0.2515(9) 0.94294(12) 0.105(2) Uani 1 1 d . . .
H5 H 0.2489 0.2073 0.9306 0.126 Uiso 1 1 calc R . .
C6 C 0.2331(9) 0.1778(10) 0.96408(15) 0.103(3) Uani 1 1 d . . .
H6 H 0.3032 0.2438 0.9747 0.124 Uiso 1 1 calc R . .
C7 C 0.0899(8) 0.1289(8) 0.97437(12) 0.083(2) Uani 1 1 d . . .
N11 N -0.0105(5) 0.1164(5) 0.96077(8) 0.0714(14) Uani 1 1 d . . .
H8 H 0.0112 0.1508 0.9474 0.086 Uiso 1 1 calc R . .
C9 C -0.1595(8) 0.0448(8) 0.96788(11) 0.091(2) Uani 1 1 d . . .
C10 C -0.1728(7) 0.1090(8) 0.99002(10) 0.0800(18) Uani 1 1 d . . .
C11 C -0.1126(7) 0.3223(7) 1.01061(11) 0.0741(18) Uani 1 1 d . . .
H11 H -0.2139 0.2792 1.0134 0.089 Uiso 1 1 calc R . .
C12 C -0.0452(7) 0.3109(8) 1.03251(11) 0.0767(18) Uani 1 1 d . . .
C13 C 0.1120(6) 0.2460(6) 1.05047(8) 0.0608(15) Uani 1 1 d . . .
H13 H 0.1062 0.3040 1.0625 0.073 Uiso 1 1 calc R . .
C14 C 0.2671(6) 0.3043(7) 1.04510(11) 0.0764(18) Uani 1 1 d . . .
H14A H 0.3144 0.2964 1.0583 0.092 Uiso 1 1 calc R . .
H14B H 0.2756 0.2482 1.0333 0.092 Uiso 1 1 calc R . .
C15 C 0.3388(6) 0.4559(7) 1.03774(11) 0.0712(17) Uani 1 1 d . . .
C16 C 0.3742(8) 0.5587(9) 1.05355(15) 0.096(2) Uani 1 1 d . . .
H16 H 0.3555 0.5347 1.0686 0.115 Uiso 1 1 calc R . .
C17 C 0.4378(10) 0.6980(11) 1.0471(2) 0.121(3) Uani 1 1 d . . .
H17 H 0.4641 0.7686 1.0578 0.145 Uiso 1 1 calc R . .
C18 C 0.4622(10) 0.7319(11) 1.0240(3) 0.132(4) Uani 1 1 d . . .
H18 H 0.5061 0.8258 1.0197 0.159 Uiso 1 1 calc R . .
C19 C -0.2410(9) 0.0696(13) 0.95043(13) 0.122(3) Uani 1 1 d . . .
H19A H -0.2022 0.1690 0.9484 0.183 Uiso 1 1 calc R . .
H19B H -0.3374 0.0281 0.9551 0.183 Uiso 1 1 calc R . .
H19C H -0.2361 0.0278 0.9365 0.183 Uiso 1 1 calc R . .
C20 C -0.2063(12) -0.1114(9) 0.97138(17) 0.143(4) Uani 1 1 d . . .
H20A H -0.2056 -0.1529 0.9572 0.215 Uiso 1 1 calc R . .
H20B H -0.2998 -0.1594 0.9775 0.215 Uiso 1 1 calc R . .
H20C H -0.1430 -0.1193 0.9816 0.215 Uiso 1 1 calc R . .
O12 O 0.0745(7) 0.1080(6) 0.99467(8) 0.1016(17) Uani 1 1 d . . .
C22 C 0.2562(12) 0.0509(13) 0.9621(3) 0.153(5) Uani 1 1 d . . .
H22A H 0.1674 -0.0275 0.9571 0.183 Uiso 1 1 calc R . .
H22B H 0.3221 0.0723 0.9499 0.183 Uiso 1 1 calc R . .
C23 C 0.300(2) 0.0033(13) 0.9784(3) 0.185(7) Uani 1 1 d . . .
H23 H 0.2151 -0.0421 0.9878 0.222 Uiso 1 1 calc R . .
C25 C 0.4867(14) 0.6709(13) 0.9261(3) 0.191(7) Uani 1 1 d . . .
H25A H 0.4880 0.7574 0.9292 0.286 Uiso 1 1 calc R . .
H25B H 0.5644 0.6892 0.9165 0.286 Uiso 1 1 calc R . .
H25C H 0.4945 0.6304 0.9400 0.286 Uiso 1 1 calc R . .
O11 O 0.2889(12) 0.4476(9) 0.95878(12) 0.167(3) Uani 1 1 d . . .
C27 C -0.0591(8) 0.4743(8) 1.00524(13) 0.090(2) Uani 1 1 d . . .
H27A H 0.0399 0.5186 1.0014 0.108 Uiso 1 1 calc R . .
H27B H -0.0674 0.5210 1.0185 0.108 Uiso 1 1 calc R . .
C28 C -0.1378(9) 0.4944(7) 0.98609(13) 0.088(2) Uani 1 1 d . . .
C29 C -0.2676(9) 0.4781(9) 0.98904(15) 0.101(2) Uani 1 1 d . . .
H29 H -0.3062 0.4625 1.0034 0.121 Uiso 1 1 calc R . .
C30 C -0.3437(13) 0.4845(12) 0.9708(3) 0.138(4) Uani 1 1 d . . .
H30 H -0.4306 0.4769 0.9736 0.166 Uiso 1 1 calc R . .
C31 C -0.300(3) 0.5001(16) 0.9506(3) 0.211(10) Uani 1 1 d . . .
H31 H -0.3581 0.4925 0.9386 0.253 Uiso 1 1 calc R . .
C32 C -0.160(2) 0.5297(15) 0.9473(2) 0.174(6) Uani 1 1 d . . .
H32 H -0.1185 0.5585 0.9332 0.209 Uiso 1 1 calc R . .
C33 C -0.0844(14) 0.5161(10) 0.96477(19) 0.135(4) Uani 1 1 d . . .
H33 H 0.0017 0.5218 0.9620 0.162 Uiso 1 1 calc R . .
O13 O -0.0681(8) 0.3538(9) 1.05004(10) 0.142(3) Uani 1 1 d . . .
C35 C 0.0508(7) 0.0975(7) 1.05946(9) 0.0670(16) Uani 1 1 d . . .
C36 C -0.0975(8) -0.1530(7) 1.05262(13) 0.093(2) Uani 1 1 d . . .
C37 C -0.1811(12) -0.2408(8) 1.03268(17) 0.129(4) Uani 1 1 d . . .
H37A H -0.2477 -0.2130 1.0281 0.194 Uiso 1 1 calc R . .
H37B H -0.2304 -0.3385 1.0368 0.194 Uiso 1 1 calc R . .
H37C H -0.1183 -0.2266 1.0204 0.194 Uiso 1 1 calc R . .
C38 C -0.1963(10) -0.1878(12) 1.07273(18) 0.132(3) Uani 1 1 d . . .
H38A H -0.1485 -0.1209 1.0845 0.198 Uiso 1 1 calc R . .
H38B H -0.2243 -0.2807 1.0780 0.198 Uiso 1 1 calc R . .
H38C H -0.2781 -0.1835 1.0683 0.198 Uiso 1 1 calc R . .
O15 O 0.0905(6) 0.0785(5) 1.07774(7) 0.0937(15) Uani 1 1 d . . .
C40 C 0.3621(8) 0.4938(9) 1.01580(13) 0.096(2) Uani 1 1 d . . .
H40 H 0.3354 0.4234 1.0051 0.115 Uiso 1 1 calc R . .
C41 C 0.4244(12) 0.6335(13) 1.0085(2) 0.132(3) Uani 1 1 d . . .
H41 H 0.4385 0.6561 0.9933 0.158 Uiso 1 1 calc R . .
O19 O 0.0052(9) -0.2688(11) 1.0717(2) 0.200(5) Uani 1 1 d . . .
C102 C 0.0172(13) -0.1832(9) 1.05778(18) 0.109(3) Uani 1 1 d . . .
C104 C 0.240(2) 0.594(2) 0.9211(2) 0.203(8) Uani 1 1 d . . .
H10D H 0.1549 0.5056 0.9228 0.305 Uiso 1 1 calc R . .
H10E H 0.2275 0.6487 0.9097 0.305 Uiso 1 1 calc R . .
H10F H 0.2638 0.6443 0.9351 0.305 Uiso 1 1 calc R . .
C105 C 0.315(2) -0.1236(16) 0.9720(4) 0.236(9) Uani 1 1 d . . .
H10G H 0.2702 -0.1606 0.9578 0.354 Uiso 1 1 calc R . .
H10H H 0.2723 -0.1949 0.9833 0.354 Uiso 1 1 calc R . .
H10I H 0.4134 -0.0946 0.9708 0.354 Uiso 1 1 calc R . .
C106 C 0.4074(15) 0.0848(15) 0.9952(2) 0.171(5) Uani 1 1 d . . .
H10J H 0.4895 0.1578 0.9879 0.257 Uiso 1 1 calc R . .
H10K H 0.4317 0.0238 1.0032 0.257 Uiso 1 1 calc R . .
H10L H 0.3716 0.1261 1.0056 0.257 Uiso 1 1 calc R . .
O21 O 0.1168(11) -0.1344(10) 1.04500(16) 0.160(3) Uani 1 1 d . . .
C115 C 0.188(3) -0.219(4) 1.0515(5) 0.46(3) Uani 1 1 d . . .
H11A H 0.1701 -0.2452 1.0671 0.691 Uiso 1 1 calc R . .
H11B H 0.2877 -0.1630 1.0491 0.691 Uiso 1 1 calc R . .
H11C H 0.1510 -0.3026 1.0425 0.691 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N12 0.060(3) 0.075(4) 0.043(3) 0.005(2) -0.004(2) 0.031(3)
N13 0.067(3) 0.070(3) 0.045(3) 0.000(2) 0.000(2) 0.038(3)
O3 0.131(5) 0.098(4) 0.098(4) -0.008(3) 0.051(4) -0.006(3)
N14 0.089(3) 0.080(4) 0.044(3) 0.009(3) -0.013(3) 0.035(3)
C1 0.250(16) 0.186(12) 0.076(7) -0.026(7) 0.036(8) -0.007(12)
C2 0.102(6) 0.094(7) 0.117(7) -0.044(5) -0.031(5) 0.024(5)
O10 0.170(6) 0.088(4) 0.102(5) -0.026(3) 0.026(4) -0.002(4)
C4 0.118(7) 0.103(7) 0.097(7) -0.047(6) -0.043(5) 0.046(5)
N10 0.090(4) 0.105(6) 0.088(5) -0.042(4) -0.005(3) 0.025(4)
C6 0.097(6) 0.127(7) 0.104(7) -0.068(6) -0.038(5) 0.070(5)
C7 0.104(6) 0.099(5) 0.060(5) -0.030(4) -0.023(4) 0.061(4)
N11 0.072(3) 0.088(4) 0.045(3) -0.001(2) -0.008(2) 0.034(3)
C9 0.091(5) 0.083(5) 0.054(4) -0.016(3) -0.003(3) 0.011(4)
C10 0.064(4) 0.086(5) 0.057(4) 0.004(3) 0.005(3) 0.013(4)
C11 0.060(4) 0.086(5) 0.068(4) -0.002(3) -0.010(3) 0.030(3)
C12 0.072(4) 0.101(5) 0.062(4) -0.015(3) -0.002(3) 0.047(4)
C13 0.081(4) 0.071(4) 0.039(3) -0.010(3) -0.013(3) 0.044(3)
C14 0.066(4) 0.096(5) 0.071(4) -0.014(3) -0.015(3) 0.044(4)
C15 0.056(3) 0.077(4) 0.072(4) -0.007(4) -0.017(3) 0.027(3)
C16 0.086(5) 0.092(6) 0.097(5) -0.005(5) -0.003(4) 0.036(4)
C17 0.100(6) 0.095(7) 0.154(9) -0.002(6) -0.012(6) 0.039(5)
C18 0.091(6) 0.086(7) 0.195(12) 0.048(8) 0.001(7) 0.025(5)
C19 0.081(5) 0.193(10) 0.068(5) -0.024(5) -0.021(4) 0.050(6)
C20 0.163(9) 0.077(6) 0.107(6) -0.020(4) 0.027(6) -0.002(6)
O12 0.175(5) 0.141(4) 0.042(3) -0.015(2) -0.020(3) 0.119(4)
C22 0.131(8) 0.139(8) 0.224(14) -0.087(9) -0.063(8) 0.094(7)
C23 0.267(16) 0.131(9) 0.216(13) -0.049(9) -0.112(13) 0.143(11)
C25 0.133(9) 0.125(9) 0.243(16) 0.008(9) -0.095(10) 0.012(7)
O11 0.285(10) 0.158(6) 0.103(5) -0.068(5) -0.076(5) 0.143(7)
C27 0.095(5) 0.092(5) 0.097(5) 0.000(4) -0.021(4) 0.057(4)
C28 0.108(6) 0.062(4) 0.092(5) 0.003(4) 0.003(4) 0.040(4)
C29 0.105(6) 0.116(6) 0.103(6) 0.000(5) -0.010(5) 0.072(5)
C30 0.160(9) 0.144(9) 0.154(11) -0.020(7) -0.061(8) 0.107(8)
C31 0.29(2) 0.141(11) 0.143(13) 0.016(9) -0.126(16) 0.064(14)
C32 0.267(19) 0.144(11) 0.080(7) 0.035(6) -0.031(10) 0.080(13)
C33 0.191(10) 0.112(7) 0.122(8) 0.044(6) 0.046(8) 0.091(7)
O13 0.153(5) 0.265(9) 0.085(4) -0.054(5) -0.021(3) 0.162(6)
C35 0.079(4) 0.091(5) 0.044(4) -0.010(3) -0.017(3) 0.052(4)
C36 0.094(5) 0.069(4) 0.089(5) 0.011(4) -0.031(4) 0.021(4)
C37 0.160(8) 0.073(5) 0.125(7) -0.016(4) -0.075(7) 0.036(5)
C38 0.102(6) 0.131(7) 0.124(8) 0.042(6) 0.006(6) 0.028(6)
O15 0.125(4) 0.103(3) 0.049(3) -0.004(2) -0.026(2) 0.054(3)
C40 0.109(6) 0.099(6) 0.069(5) 0.004(4) 0.015(4) 0.044(5)
C41 0.134(8) 0.103(7) 0.133(8) 0.015(7) 0.036(7) 0.039(6)
O19 0.150(6) 0.208(9) 0.257(11) 0.129(9) 0.008(7) 0.100(7)
C102 0.145(9) 0.088(6) 0.104(6) -0.010(5) -0.054(6) 0.065(6)
C104 0.27(2) 0.27(2) 0.124(9) -0.039(10) -0.088(11) 0.175(18)
C105 0.37(3) 0.154(12) 0.263(18) -0.077(12) -0.082(17) 0.189(16)
C106 0.180(11) 0.168(11) 0.167(12) -0.051(9) -0.071(10) 0.088(10)
O21 0.185(8) 0.183(7) 0.161(7) 0.039(6) 0.054(7) 0.129(7)
C115 0.41(2) 0.84(5) 0.35(4) -0.40(4) -0.29(3) 0.43(3)

_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
N12 C10 1.331(9) . ?
N12 C11 1.437(8) . ?
N12 H12 0.8600 . ?
N13 C12 1.321(8) . ?
N13 C13 1.433(7) . ?
N13 H100 0.8600 . ?
O3 C10 1.208(8) . ?
N14 C35 1.326(8) . ?
N14 C36 1.444(9) . ?
N14 H14 0.8600 . ?
C1 C2 1.485(15) . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9601 . ?
C1 H1C 0.9601 . ?
C2 O10 1.407(13) . ?
C2 C104 1.416(19) . ?
C2 C25 1.508(14) . ?
O10 C4 1.333(12) . ?
C4 O11 1.204(11) . ?
C4 N10 1.337(12) . ?
N10 C6 1.448(12) . ?
N10 H5 0.8600 . ?
C6 C7 1.513(12) . ?
C6 C22 1.540(13) . ?
C6 H6 0.9800 . ?
C7 O12 1.225(8) . ?
C7 N11 1.318(9) . ?
N11 C9 1.478(10) . ?
N11 H8 0.8600 . ?
C9 C19 1.482(13) . ?
C9 C10 1.536(10) . ?
C9 C20 1.537(13) . ?
C11 C27 1.500(10) . ?
C11 C12 1.534(9) . ?
C11 H11 0.9800 . ?
C12 O13 1.222(8) . ?
C13 C35 1.516(9) . ?
C13 C14 1.524(9) . ?
C13 H13 0.9800 . ?
C14 C15 1.507(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C40 1.355(10) . ?
C15 C16 1.368(10) . ?
C16 C17 1.380(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.415(17) . ?
C17 H17 0.9300 . ?
C18 C41 1.320(16) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.297(18) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C106 1.465(17) . ?
C23 C105 1.534(17) . ?
C23 H23 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.511(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.356(11) . ?
C28 C33 1.367(12) . ?
C29 C30 1.390(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.27(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.42(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 O15 1.228(7) . ?
C36 C102 1.486(13) . ?
C36 C37 1.515(11) . ?
C36 C38 1.530(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.400(14) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
O19 C102 1.210(11) . ?
C102 O21 1.215(13) . ?
C104 H10D 0.9601 . ?
C104 H10E 0.9601 . ?
C104 H10F 0.9601 . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C106 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C106 H10L 0.9600 . ?
O21 C115 1.54(3) . ?
C115 H11A 1.0401 . ?
C115 H11B 1.0170 . ?
C115 H11C 1.0033 . ?

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
C10 N12 C11 122.1(5) . . ?
C10 N12 H12 119.0 . . ?
C11 N12 H12 118.9 . . ?
C12 N13 C13 122.9(5) . . ?
C12 N13 H100 118.5 . . ?
C13 N13 H100 118.6 . . ?
C35 N14 C36 122.4(5) . . ?
C35 N14 H14 118.8 . . ?
C36 N14 H14 118.8 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O10 C2 C104 106.5(12) . . ?
O10 C2 C1 104.3(10) . . ?
C104 C2 C1 108.9(13) . . ?
O10 C2 C25 110.5(10) . . ?
C104 C2 C25 111.4(12) . . ?
C1 C2 C25 114.7(12) . . ?
C4 O10 C2 123.2(7) . . ?
O11 C4 N10 120.7(10) . . ?
O11 C4 O10 128.7(10) . . ?
N10 C4 O10 110.2(8) . . ?
C4 N10 C6 121.8(7) . . ?
C4 N10 H5 119.1 . . ?
C6 N10 H5 119.1 . . ?
N10 C6 C7 114.4(6) . . ?
N10 C6 C22 112.1(9) . . ?
C7 C6 C22 108.8(9) . . ?
N10 C6 H6 107.1 . . ?
C7 C6 H6 107.0 . . ?
C22 C6 H6 107.1 . . ?
O12 C7 N11 123.8(7) . . ?
O12 C7 C6 119.2(7) . . ?
N11 C7 C6 117.0(7) . . ?
C7 N11 C9 121.6(6) . . ?
C7 N11 H8 119.2 . . ?
C9 N11 H8 119.2 . . ?
N11 C9 C19 108.1(6) . . ?
N11 C9 C10 109.6(5) . . ?
C19 C9 C10 108.2(7) . . ?
N11 C9 C20 107.2(7) . . ?
C19 C9 C20 113.8(8) . . ?
C10 C9 C20 109.9(6) . . ?
O3 C10 N12 121.9(6) . . ?
O3 C10 C9 121.2(7) . . ?
N12 C10 C9 116.9(6) . . ?
N12 C11 C27 112.0(6) . . ?
N12 C11 C12 114.0(5) . . ?
C27 C11 C12 109.6(6) . . ?
N12 C11 H11 107.0 . . ?
C27 C11 H11 106.9 . . ?
C12 C11 H11 107.0 . . ?
O13 C12 N13 122.6(6) . . ?
O13 C12 C11 119.6(6) . . ?
N13 C12 C11 117.7(6) . . ?
N13 C13 C35 114.1(5) . . ?
N13 C13 C14 110.6(5) . . ?
C35 C13 C14 109.1(5) . . ?
N13 C13 H13 107.7 . . ?
C35 C13 H13 107.5 . . ?
C14 C13 H13 107.6 . . ?
C15 C14 C13 112.4(5) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C40 C15 C16 118.6(7) . . ?
C40 C15 C14 122.2(6) . . ?
C16 C15 C14 119.1(6) . . ?
C17 C16 C15 120.0(9) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.0(10) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C41 C18 C17 121.7(9) . . ?
C41 C18 H18 119.1 . . ?
C17 C18 H18 119.2 . . ?
C9 C19 H19A 109.4 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 C6 124.6(11) . . ?
C23 C22 H22A 106.4 . . ?
C6 C22 H22A 106.2 . . ?
C23 C22 H22B 105.9 . . ?
C6 C22 H22B 106.3 . . ?
H22A C22 H22B 106.3 . . ?
C22 C23 C106 127.7(12) . . ?
C22 C23 C105 114.3(14) . . ?
C106 C23 C105 107.5(12) . . ?
C22 C23 H23 100.6 . . ?
C106 C23 H23 101.0 . . ?
C105 C23 H23 100.9 . . ?
C2 C25 H25A 109.7 . . ?
C2 C25 H25B 109.3 . . ?
H25A C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C27 C28 112.8(6) . . ?
C11 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C11 C27 H27B 109.0 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C33 118.2(9) . . ?
C29 C28 C27 121.5(7) . . ?
C33 C28 C27 120.0(9) . . ?
C28 C29 C30 120.7(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 123.4(15) . . ?
C31 C30 H30 118.1 . . ?
C29 C30 H30 118.4 . . ?
C30 C31 C32 116.7(12) . . ?
C30 C31 H31 121.8 . . ?
C32 C31 H31 121.5 . . ?
C33 C32 C31 120.8(14) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.7 . . ?
C28 C33 C32 119.2(13) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
O15 C35 N14 123.0(6) . . ?
O15 C35 C13 119.4(6) . . ?
N14 C35 C13 117.5(5) . . ?
N14 C36 C102 110.6(7) . . ?
N14 C36 C37 107.4(6) . . ?
C102 C36 C37 109.4(8) . . ?
N14 C36 C38 109.5(7) . . ?
C102 C36 C38 110.9(8) . . ?
C37 C36 C38 109.1(8) . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.6 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.6 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.3 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C40 C41 123.3(8) . . ?
C15 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
C18 C41 C40 117.4(10) . . ?
C18 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
O19 C102 O21 119.8(11) . . ?
O19 C102 C36 122.6(12) . . ?
O21 C102 C36 116.6(9) . . ?
C2 C104 H10D 109.5 . . ?
C2 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C2 C104 H10F 109.4 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C23 C105 H10G 109.2 . . ?
C23 C105 H10H 109.6 . . ?
H10G C105 H10H 109.5 . . ?
C23 C105 H10I 109.6 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C23 C106 H10J 109.5 . . ?
C23 C106 H10K 109.6 . . ?
H10J C106 H10K 109.5 . . ?
C23 C106 H10L 109.4 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C115 O21 C102 101.1(17) . . ?
O21 C115 H11A 119.0 . . ?
O21 C115 H11B 114.8 . . ?
H11A C115 H11B 101.6 . . ?
O21 C115 H11C 111.7 . . ?
H11A C115 H11C 104.4 . . ?
H11B C115 H11C 103.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        21.21
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.049