# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        D.Haldar
_publ_contact_author_address     
;

;

_publ_contact_author_email       'deba h76@yahoo.com'
loop_
_publ_author_name
S.Maity
P.Jana
D.Haldar
# Attachment '- LVUPU.cif'

data_sm
_database_code_depnum_ccdc_archive 'CCDC 772430'
#TrackingRef '- LVUPU.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H55 N5 O8'
_chemical_formula_sum            'C34 H55 N5 O8'
_chemical_formula_weight         661.83
_chemical_absolute_configuration syn

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           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.9742(3)
_cell_length_b                   11.1960(3)
_cell_length_c                   32.3795(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3978.38(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6724
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.95

_exptl_crystal_description       blocked
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.079
_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            31427
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.35
_reflns_number_total             8110
_reflns_number_gt                4671
_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^)+(0.1666P)^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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(15)
_refine_ls_number_reflns         8110
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.001
_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 1.52002(19) 0.1373(3) 0.03766(8) 0.0710(7) Uani 1 1 d . . .
O2 O 0.5559(2) 0.5888(3) 0.17590(7) 0.0677(7) Uani 1 1 d . . .
O3 O 0.7599(2) 0.6119(4) 0.16430(9) 0.1021(12) Uani 1 1 d . . .
O4 O 0.92284(19) 0.4834(2) 0.07721(8) 0.0682(7) Uani 1 1 d . . .
O5 O 1.0392(2) 0.2058(2) 0.12892(8) 0.0660(6) Uani 1 1 d . . .
O6 O 1.2544(2) 0.3533(3) 0.19235(8) 0.0758(8) Uani 1 1 d . . .
O7 O 1.4510(2) 0.3936(2) 0.08942(9) 0.0782(8) Uani 1 1 d . . .
O8 O 1.3770(3) 0.2547(3) 0.01049(9) 0.0917(9) Uani 1 1 d . . .
N1 N 1.2813(2) 0.2795(3) 0.09124(9) 0.0552(7) Uani 1 1 d . . .
H1 H 1.2034 0.2790 0.0943 0.066 Uiso 1 1 calc R . .
N2 N 1.1613(2) 0.4453(2) 0.13937(8) 0.0486(6) Uani 1 1 d . . .
H2 H 1.0933 0.4627 0.1276 0.058 Uiso 1 1 calc R . .
N3 N 0.9413(2) 0.3516(3) 0.16351(8) 0.0536(7) Uani 1 1 d . . .
H3 H 0.8778 0.3966 0.1646 0.064 Uiso 1 1 calc R . .
N4 N 0.7700(2) 0.3686(3) 0.10097(8) 0.0546(7) Uani 1 1 d . . .
H4 H 0.6961 0.3658 0.1097 0.065 Uiso 1 1 calc R . .
N5 N 0.6282(2) 0.5736(3) 0.11280(8) 0.0549(7) Uani 1 1 d . . .
H5 H 0.5537 0.5604 0.1058 0.066 Uiso 1 1 calc R . .
C1 C 1.5913(4) 0.1511(5) 0.00023(14) 0.0940(14) Uani 1 1 d . . .
H1A H 1.5470 0.1184 -0.0227 0.141 Uiso 1 1 calc R . .
H1B H 1.6674 0.1097 0.0032 0.141 Uiso 1 1 calc R . .
H1C H 1.6065 0.2344 -0.0046 0.141 Uiso 1 1 calc R . .
C2 C 1.4140(3) 0.1962(3) 0.03838(11) 0.0589(8) Uani 1 1 d . . .
C3 C 1.3424(3) 0.1699(3) 0.07788(10) 0.0546(8) Uani 1 1 d . . .
C4 C 1.3427(3) 0.3807(3) 0.09879(11) 0.0574(8) Uani 1 1 d . . .
C5 C 1.2753(3) 0.4821(3) 0.11984(10) 0.0527(8) Uani 1 1 d . . .
H5A H 1.3285 0.5124 0.1418 0.063 Uiso 1 1 calc R . .
C6 C 1.1602(3) 0.3853(3) 0.17512(10) 0.0535(8) Uani 1 1 d . . .
C7 C 1.0348(3) 0.3656(3) 0.19528(10) 0.0552(8) Uani 1 1 d . . .
C8 C 0.9499(3) 0.2717(3) 0.13269(10) 0.0518(8) Uani 1 1 d . . .
C9 C 0.8442(3) 0.2614(3) 0.10238(11) 0.0562(8) Uani 1 1 d . . .
H9 H 0.8794 0.2504 0.0748 0.067 Uiso 1 1 calc R . .
C10 C 0.8142(3) 0.4726(3) 0.08625(9) 0.0518(8) Uani 1 1 d . . .
C11 C 0.7240(3) 0.5739(3) 0.08147(10) 0.0527(8) Uani 1 1 d . . .
H11 H 0.7692 0.6489 0.0842 0.063 Uiso 1 1 calc R . .
C12 C 0.6568(3) 0.5940(4) 0.15254(10) 0.0621(9) Uani 1 1 d . . .
C13 C 0.5586(4) 0.6262(5) 0.21944(12) 0.0907(15) Uani 1 1 d . . .
C14 C 0.5954(6) 0.7595(6) 0.2211(2) 0.134(2) Uani 1 1 d . . .
H14A H 0.6005 0.7848 0.2494 0.201 Uiso 1 1 calc R . .
H14B H 0.5354 0.8066 0.2069 0.201 Uiso 1 1 calc R . .
H14C H 0.6732 0.7698 0.2080 0.201 Uiso 1 1 calc R . .
C15 C 0.6422(6) 0.5521(9) 0.24405(17) 0.162(3) Uani 1 1 d . . .
H15A H 0.6283 0.4694 0.2380 0.244 Uiso 1 1 calc R . .
H15B H 0.6281 0.5663 0.2729 0.244 Uiso 1 1 calc R . .
H15C H 0.7249 0.5725 0.2374 0.244 Uiso 1 1 calc R . .
C16 C 0.6676(3) 0.5716(4) 0.03822(10) 0.0633(9) Uani 1 1 d . . .
H16A H 0.7331 0.5701 0.0181 0.076 Uiso 1 1 calc R . .
H16B H 0.6221 0.4979 0.0352 0.076 Uiso 1 1 calc R . .
C17 C 0.5834(4) 0.6754(4) 0.02783(14) 0.0831(12) Uani 1 1 d . . .
H17 H 0.5210 0.6798 0.0494 0.100 Uiso 1 1 calc R . .
C18 C 0.5189(6) 0.6525(8) -0.01293(19) 0.151(3) Uani 1 1 d . . .
H18A H 0.5755 0.6626 -0.0353 0.226 Uiso 1 1 calc R . .
H18B H 0.4529 0.7080 -0.0160 0.226 Uiso 1 1 calc R . .
H18C H 0.4876 0.5725 -0.0132 0.226 Uiso 1 1 calc R . .
C19 C 1.2446(3) 0.0784(4) 0.06649(13) 0.0701(10) Uani 1 1 d . . .
H19A H 1.1918 0.0657 0.0897 0.105 Uiso 1 1 calc R . .
H19B H 1.2827 0.0044 0.0590 0.105 Uiso 1 1 calc R . .
H19C H 1.1977 0.1078 0.0436 0.105 Uiso 1 1 calc R . .
C20 C 1.4203(4) 0.1231(4) 0.11338(12) 0.0747(11) Uani 1 1 d . . .
H20A H 1.4808 0.1816 0.1205 0.112 Uiso 1 1 calc R . .
H20B H 1.4598 0.0504 0.1051 0.112 Uiso 1 1 calc R . .
H20C H 1.3695 0.1079 0.1369 0.112 Uiso 1 1 calc R . .
C21 C 1.2493(4) 0.5862(4) 0.09068(11) 0.0676(10) Uani 1 1 d . . .
H21A H 1.3224 0.6053 0.0752 0.081 Uiso 1 1 calc R . .
H21B H 1.1864 0.5634 0.0712 0.081 Uiso 1 1 calc R . .
C22 C 1.2085(4) 0.6944(3) 0.11447(11) 0.0637(9) Uani 1 1 d . . .
C23 C 1.0851(5) 0.7191(4) 0.11945(16) 0.0881(13) Uani 1 1 d . . .
H23 H 1.0275 0.6727 0.1058 0.106 Uiso 1 1 calc R . .
C24 C 1.0472(7) 0.8114(5) 0.1444(2) 0.124(2) Uani 1 1 d . . .
H24 H 0.9643 0.8251 0.1482 0.148 Uiso 1 1 calc R . .
C25 C 1.1314(10) 0.8839(5) 0.1637(2) 0.132(3) Uani 1 1 d . . .
H25 H 1.1062 0.9479 0.1799 0.158 Uiso 1 1 calc R . .
C26 C 1.2512(8) 0.8599(5) 0.15864(18) 0.119(2) Uani 1 1 d . . .
H26 H 1.3082 0.9079 0.1719 0.143 Uiso 1 1 calc R . .
C27 C 1.2917(5) 0.7666(4) 0.13442(14) 0.0845(12) Uani 1 1 d . . .
H27 H 1.3748 0.7525 0.1315 0.101 Uiso 1 1 calc R . .
C28 C 1.0063(4) 0.4798(4) 0.21964(12) 0.0779(11) Uani 1 1 d . . .
H28A H 1.0038 0.5466 0.2011 0.117 Uiso 1 1 calc R . .
H28B H 1.0686 0.4926 0.2400 0.117 Uiso 1 1 calc R . .
H28C H 0.9288 0.4715 0.2331 0.117 Uiso 1 1 calc R . .
C29 C 1.0376(4) 0.2567(4) 0.22378(13) 0.0799(12) Uani 1 1 d . . .
H29A H 0.9596 0.2474 0.2368 0.120 Uiso 1 1 calc R . .
H29B H 1.0990 0.2678 0.2445 0.120 Uiso 1 1 calc R . .
H29C H 1.0560 0.1866 0.2079 0.120 Uiso 1 1 calc R . .
C30 C 0.7651(3) 0.1502(4) 0.11160(14) 0.0725(10) Uani 1 1 d . . .
H30 H 0.6904 0.1586 0.0952 0.087 Uiso 1 1 calc R . .
C31 C 0.8281(5) 0.0379(4) 0.0966(3) 0.136(3) Uani 1 1 d . . .
H31A H 0.8973 0.0215 0.1138 0.204 Uiso 1 1 calc R . .
H31B H 0.8545 0.0492 0.0686 0.204 Uiso 1 1 calc R . .
H31C H 0.7723 -0.0280 0.0978 0.204 Uiso 1 1 calc R . .
C32 C 0.7261(5) 0.1437(5) 0.15665(15) 0.1062(18) Uani 1 1 d . . .
H32A H 0.6622 0.0857 0.1596 0.159 Uiso 1 1 calc R . .
H32B H 0.6969 0.2205 0.1654 0.159 Uiso 1 1 calc R . .
H32C H 0.7944 0.1208 0.1734 0.159 Uiso 1 1 calc R . .
C33 C 0.4260(5) 0.6096(6) 0.23214(14) 0.1065(18) Uani 1 1 d . . .
H33A H 0.4024 0.5280 0.2277 0.160 Uiso 1 1 calc R . .
H33B H 0.3751 0.6611 0.2159 0.160 Uiso 1 1 calc R . .
H33C H 0.4168 0.6292 0.2608 0.160 Uiso 1 1 calc R . .
C100 C 0.6490(8) 0.7923(6) 0.0271(4) 0.201(5) Uani 1 1 d . . .
H10A H 0.6594 0.8208 0.0548 0.301 Uiso 1 1 calc R . .
H10B H 0.6024 0.8492 0.0115 0.301 Uiso 1 1 calc R . .
H10C H 0.7274 0.7819 0.0144 0.301 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
O1 0.0481(12) 0.0983(19) 0.0667(15) -0.0008(15) 0.0104(11) 0.0068(13)
O2 0.0585(13) 0.0986(19) 0.0460(12) -0.0116(12) 0.0016(10) -0.0019(13)
O3 0.0570(15) 0.183(4) 0.0665(17) -0.023(2) -0.0137(13) -0.0162(19)
O4 0.0462(12) 0.0807(17) 0.0776(16) -0.0005(14) 0.0104(11) -0.0043(12)
O5 0.0469(12) 0.0624(14) 0.0887(17) -0.0064(13) 0.0025(11) 0.0048(11)
O6 0.0504(12) 0.103(2) 0.0738(16) 0.0244(15) -0.0136(12) -0.0026(14)
O7 0.0538(13) 0.0856(18) 0.0952(19) -0.0234(15) 0.0210(13) -0.0241(13)
O8 0.0869(18) 0.124(2) 0.0647(18) 0.0154(18) 0.0083(14) 0.0308(19)
N1 0.0409(12) 0.0628(17) 0.0619(16) -0.0120(14) 0.0066(11) -0.0120(12)
N2 0.0456(13) 0.0532(15) 0.0471(14) 0.0046(12) 0.0020(11) -0.0013(12)
N3 0.0438(12) 0.0631(17) 0.0540(15) -0.0021(14) 0.0021(11) 0.0063(13)
N4 0.0454(13) 0.0625(17) 0.0557(16) 0.0001(13) 0.0018(11) -0.0013(13)
N5 0.0425(12) 0.0774(18) 0.0447(14) -0.0049(13) -0.0006(11) -0.0031(13)
C1 0.061(2) 0.145(4) 0.076(3) -0.012(3) 0.020(2) 0.005(3)
C2 0.0531(18) 0.071(2) 0.0526(19) -0.0060(18) -0.0014(15) 0.0023(17)
C3 0.0424(15) 0.060(2) 0.061(2) -0.0048(16) 0.0049(14) 0.0001(15)
C4 0.0498(17) 0.064(2) 0.058(2) -0.0076(16) 0.0062(15) -0.0120(17)
C5 0.0531(17) 0.0566(19) 0.0483(17) -0.0023(15) 0.0030(14) -0.0119(15)
C6 0.0505(17) 0.061(2) 0.0488(18) 0.0050(15) -0.0051(14) -0.0029(16)
C7 0.0500(16) 0.072(2) 0.0437(17) 0.0028(16) -0.0011(13) -0.0019(16)
C8 0.0428(15) 0.0551(19) 0.0574(19) -0.0009(16) 0.0100(14) -0.0046(15)
C9 0.0503(17) 0.064(2) 0.0539(18) -0.0075(16) 0.0000(14) 0.0021(17)
C10 0.0443(16) 0.067(2) 0.0444(16) -0.0042(15) 0.0018(13) -0.0103(15)
C11 0.0468(16) 0.064(2) 0.0477(17) 0.0019(15) 0.0014(13) -0.0043(15)
C12 0.0513(19) 0.086(3) 0.0485(19) -0.0074(18) -0.0023(15) -0.0041(18)
C13 0.085(3) 0.141(4) 0.047(2) -0.007(2) 0.0019(19) 0.020(3)
C14 0.141(5) 0.144(6) 0.117(5) -0.059(4) -0.022(4) 0.002(4)
C15 0.136(5) 0.281(10) 0.071(3) 0.052(5) 0.001(3) 0.064(6)
C16 0.0605(19) 0.083(2) 0.0461(18) 0.0055(18) 0.0021(15) -0.0013(19)
C17 0.076(2) 0.102(3) 0.072(3) 0.024(2) 0.001(2) 0.007(2)
C18 0.142(5) 0.213(8) 0.098(4) 0.012(5) -0.046(4) 0.049(6)
C19 0.065(2) 0.063(2) 0.082(3) -0.0164(19) 0.0049(19) -0.0111(18)
C20 0.065(2) 0.096(3) 0.064(2) 0.008(2) 0.0014(17) 0.007(2)
C21 0.076(2) 0.071(2) 0.056(2) 0.0030(18) 0.0032(18) -0.0168(19)
C22 0.079(2) 0.053(2) 0.059(2) 0.0129(17) -0.0037(18) -0.0084(18)
C23 0.094(3) 0.068(3) 0.103(3) 0.015(3) -0.008(3) 0.000(2)
C24 0.151(6) 0.079(4) 0.141(5) 0.022(4) 0.035(4) 0.045(4)
C25 0.242(9) 0.057(3) 0.097(4) 0.004(3) 0.021(5) 0.030(5)
C26 0.204(7) 0.059(3) 0.093(4) -0.005(3) -0.031(4) -0.004(4)
C27 0.110(3) 0.060(2) 0.083(3) 0.003(2) -0.017(2) -0.015(2)
C28 0.076(2) 0.107(3) 0.051(2) -0.019(2) -0.0047(17) 0.011(2)
C29 0.070(2) 0.100(3) 0.070(2) 0.035(2) -0.0006(18) -0.004(2)
C30 0.060(2) 0.067(2) 0.091(3) -0.001(2) -0.0188(19) -0.0101(18)
C31 0.097(3) 0.065(3) 0.246(8) -0.022(4) -0.044(4) -0.003(3)
C32 0.092(3) 0.134(4) 0.093(3) 0.045(3) -0.023(3) -0.054(3)
C33 0.101(3) 0.165(5) 0.054(2) -0.006(3) 0.018(2) 0.023(4)
C100 0.191(8) 0.101(5) 0.310(13) 0.082(7) -0.073(9) -0.017(5)

_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 C2 1.338(4) . ?
O1 C1 1.450(5) . ?
O2 C12 1.342(4) . ?
O2 C13 1.471(5) . ?
O3 C12 1.211(4) . ?
O4 C10 1.233(4) . ?
O5 C8 1.232(4) . ?
O6 C6 1.228(4) . ?
O7 C4 1.236(4) . ?
O8 C2 1.187(4) . ?
N1 C4 1.340(4) . ?
N1 C3 1.464(4) . ?
N1 H1 0.8600 . ?
N2 C6 1.338(4) . ?
N2 C5 1.461(4) . ?
N2 H2 0.8600 . ?
N3 C8 1.344(4) . ?
N3 C7 1.461(4) . ?
N3 H3 0.8600 . ?
N4 C10 1.348(4) . ?
N4 C9 1.452(4) . ?
N4 H4 0.8600 . ?
N5 C12 1.344(4) . ?
N5 C11 1.461(4) . ?
N5 H5 0.8600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.529(5) . ?
C3 C20 1.526(5) . ?
C3 C19 1.529(5) . ?
C4 C5 1.517(5) . ?
C5 C21 1.527(5) . ?
C5 H5A 0.9800 . ?
C6 C7 1.539(4) . ?
C7 C29 1.530(5) . ?
C7 C28 1.534(6) . ?
C8 C9 1.524(5) . ?
C9 C30 1.547(5) . ?
C9 H9 0.9800 . ?
C10 C11 1.514(5) . ?
C11 C16 1.531(5) . ?
C11 H11 0.9800 . ?
C13 C15 1.471(8) . ?
C13 C33 1.524(7) . ?
C13 C14 1.548(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.523(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C100 1.494(8) . ?
C17 C18 1.519(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.504(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.392(6) . ?
C22 C27 1.380(6) . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.352(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.515(7) . ?
C30 C32 1.522(7) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 115.5(3) . . ?
C12 O2 C13 120.7(3) . . ?
C4 N1 C3 122.1(2) . . ?
C4 N1 H1 118.9 . . ?
C3 N1 H1 118.9 . . ?
C6 N2 C5 121.6(3) . . ?
C6 N2 H2 119.2 . . ?
C5 N2 H2 119.2 . . ?
C8 N3 C7 123.0(3) . . ?
C8 N3 H3 118.5 . . ?
C7 N3 H3 118.5 . . ?
C10 N4 C9 121.6(2) . . ?
C10 N4 H4 119.2 . . ?
C9 N4 H4 119.2 . . ?
C12 N5 C11 119.7(3) . . ?
C12 N5 H5 120.1 . . ?
C11 N5 H5 120.1 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O8 C2 O1 123.8(3) . . ?
O8 C2 C3 124.5(3) . . ?
O1 C2 C3 111.5(3) . . ?
N1 C3 C20 108.8(3) . . ?
N1 C3 C2 108.7(3) . . ?
C20 C3 C2 114.1(3) . . ?
N1 C3 C19 108.1(2) . . ?
C20 C3 C19 110.2(3) . . ?
C2 C3 C19 106.7(3) . . ?
O7 C4 N1 122.5(3) . . ?
O7 C4 C5 119.5(3) . . ?
N1 C4 C5 118.0(3) . . ?
N2 C5 C4 113.7(3) . . ?
N2 C5 C21 108.8(3) . . ?
C4 C5 C21 112.6(3) . . ?
N2 C5 H5A 107.1 . . ?
C4 C5 H5A 107.1 . . ?
C21 C5 H5A 107.1 . . ?
O6 C6 N2 122.1(3) . . ?
O6 C6 C7 121.2(3) . . ?
N2 C6 C7 116.5(3) . . ?
N3 C7 C29 110.7(3) . . ?
N3 C7 C28 108.0(3) . . ?
C29 C7 C28 111.0(3) . . ?
N3 C7 C6 110.2(3) . . ?
C29 C7 C6 110.6(3) . . ?
C28 C7 C6 106.3(3) . . ?
O5 C8 N3 121.9(3) . . ?
O5 C8 C9 119.7(3) . . ?
N3 C8 C9 118.3(3) . . ?
N4 C9 C8 112.6(3) . . ?
N4 C9 C30 110.9(3) . . ?
C8 C9 C30 111.4(3) . . ?
N4 C9 H9 107.2 . . ?
C8 C9 H9 107.2 . . ?
C30 C9 H9 107.2 . . ?
O4 C10 N4 121.1(3) . . ?
O4 C10 C11 122.3(3) . . ?
N4 C10 C11 116.6(3) . . ?
N5 C11 C10 113.5(3) . . ?
N5 C11 C16 110.1(2) . . ?
C10 C11 C16 110.2(3) . . ?
N5 C11 H11 107.6 . . ?
C10 C11 H11 107.6 . . ?
C16 C11 H11 107.6 . . ?
O3 C12 O2 126.9(3) . . ?
O3 C12 N5 123.2(3) . . ?
O2 C12 N5 109.8(3) . . ?
C15 C13 O2 111.8(5) . . ?
C15 C13 C33 112.4(5) . . ?
O2 C13 C33 101.8(4) . . ?
C15 C13 C14 111.2(6) . . ?
O2 C13 C14 108.2(4) . . ?
C33 C13 C14 111.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 115.8(3) . . ?
C17 C16 H16A 108.3 . . ?
C11 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C11 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C100 C17 C16 112.3(4) . . ?
C100 C17 C18 111.0(6) . . ?
C16 C17 C18 110.2(5) . . ?
C100 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C5 110.7(3) . . ?
C22 C21 H21A 109.5 . . ?
C5 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 118.2(4) . . ?
C23 C22 C21 120.6(4) . . ?
C27 C22 C21 121.0(4) . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 122.2(6) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C22 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C7 C28 H28A 109.5 . . ?
C7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 113.4(5) . . ?
C31 C30 C9 110.4(3) . . ?
C32 C30 C9 112.4(3) . . ?
C31 C30 H30 106.7 . . ?
C32 C30 H30 106.7 . . ?
C9 C30 H30 106.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C33 H33A 109.5 . . ?
C13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C100 H10A 109.5 . . ?
C17 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C17 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.033