# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Haibo Zhang'
_publ_contact_author_email       haibozhang1980@gmail.com
loop_
_publ_author_name
'Xuzhuo Sun'
'Bo Li'
'Chunlan Xia'
'Xiaohai Zhou'
'Haibo Zhang'

data_g:\080702c\work\080702cm
_database_code_depnum_ccdc_archive 'CCDC 705678'
#TrackingRef '- Revised_2_080702cm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H80 N26 O28'
_chemical_formula_weight         1541.44

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.4423(12)
_cell_length_b                   12.3940(4)
_cell_length_c                   21.4045(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.822(1)
_cell_angle_gamma                90.00
_cell_volume                     6292.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6737
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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            22274
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5515
_reflns_number_gt                4053
_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^)+(0.1343P)^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_number_reflns         5515
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.14488(10) 0.5375(2) 1.07668(15) 0.0461(6) Uani 1 1 d . . .
H1 H 0.1303 0.4867 1.0962 0.055 Uiso 1 1 calc R . .
C2 C 0.10659(10) 0.6380(2) 1.03627(14) 0.0441(6) Uani 1 1 d . . .
H2 H 0.0737 0.6336 1.0360 0.053 Uiso 1 1 calc R . .
C3 C 0.19602(10) 0.6915(2) 1.14997(14) 0.0413(6) Uani 1 1 d . . .
C4 C 0.10629(10) 0.5424(2) 0.94205(15) 0.0448(6) Uani 1 1 d . . .
C5 C 0.12386(11) 0.8354(2) 1.07848(15) 0.0463(6) Uani 1 1 d . . .
H5A H 0.0861 0.8328 1.0643 0.056 Uiso 1 1 calc R . .
H5B H 0.1497 0.8717 1.1312 0.056 Uiso 1 1 calc R . .
C6 C 0.04665(10) 0.7050(2) 0.89132(15) 0.0486(7) Uani 1 1 d . . .
H6A H 0.0293 0.6682 0.8396 0.058 Uiso 1 1 calc R . .
H6B H 0.0166 0.7179 0.8957 0.058 Uiso 1 1 calc R . .
C7 C 0.07274(10) 0.8996(2) 0.93524(15) 0.0430(6) Uani 1 1 d . . .
H7 H 0.0367 0.9123 0.9263 0.052 Uiso 1 1 calc R . .
C8 C 0.08642(10) 0.9942(2) 0.90252(14) 0.0431(6) Uani 1 1 d . . .
H8 H 0.0594 1.0554 0.8838 0.052 Uiso 1 1 calc R . .
C9 C 0.15969(10) 0.9747(2) 1.03995(14) 0.0400(6) Uani 1 1 d . . .
C10 C 0.07062(9) 0.8365(2) 0.83108(14) 0.0424(6) Uani 1 1 d . . .
C11 C 0.16936(12) 1.1239(2) 0.97311(17) 0.0507(7) Uani 1 1 d . . .
H11A H 0.1396 1.1787 0.9397 0.061 Uiso 1 1 calc R . .
H11B H 0.1946 1.1511 1.0289 0.061 Uiso 1 1 calc R . .
C12 C 0.08625(10) 1.0023(2) 0.78327(14) 0.0456(6) Uani 1 1 d . . .
H12A H 0.0669 1.0727 0.7700 0.055 Uiso 1 1 calc R . .
H12B H 0.0667 0.9607 0.7328 0.055 Uiso 1 1 calc R . .
C13 C 0.17622(11) 1.1157(2) 0.86128(14) 0.0429(6) Uani 1 1 d . . .
H13 H 0.1536 1.1831 0.8353 0.051 Uiso 1 1 calc R . .
C14 C 0.22788(11) 1.1130(2) 0.86314(15) 0.0456(6) Uani 1 1 d . . .
H14 H 0.2291 1.1781 0.8366 0.055 Uiso 1 1 calc R . .
C15 C 0.25892(11) 1.11791(19) 0.99453(16) 0.0475(7) Uani 1 1 d . . .
C16 C 0.16823(10) 0.9673(2) 0.78780(14) 0.0423(6) Uani 1 1 d . . .
C17 C 0.33388(11) 1.1147(2) 0.98047(18) 0.0525(7) Uani 1 1 d . . .
H17A H 0.3370 1.1616 0.9460 0.063 Uiso 1 1 calc R . .
H17B H 0.3565 1.1480 1.0344 0.063 Uiso 1 1 calc R . .
C18 C 0.25288(11) 0.9821(2) 0.79699(15) 0.0482(7) Uani 1 1 d . . .
H18A H 0.2292 0.9404 0.7464 0.058 Uiso 1 1 calc R . .
H18B H 0.2662 1.0474 0.7867 0.058 Uiso 1 1 calc R . .
C19 C 0.08150(11) 0.3729(2) 0.69760(14) 0.0458(6) Uani 1 1 d . . .
C20 C 0.05716(12) 0.4652(2) 0.69892(17) 0.0569(8) Uani 1 1 d . . .
H20 H 0.0176 0.4677 0.6701 0.068 Uiso 1 1 calc R . .
C21 C 0.08954(11) 0.5540(2) 0.74147(16) 0.0557(7) Uani 1 1 d . . .
H21 H 0.0724 0.6165 0.7435 0.067 Uiso 1 1 calc R . .
C22 C 0.17031(11) 0.4631(2) 0.78083(15) 0.0463(6) Uani 1 1 d . . .
H22 H 0.2100 0.4621 0.8100 0.056 Uiso 1 1 calc R . .
C23 C 0.13929(11) 0.3739(2) 0.74006(15) 0.0471(6) Uani 1 1 d . . .
H23 H 0.1575 0.3112 0.7407 0.057 Uiso 1 1 calc R . .
C24 C 0.17968(12) 0.6497(2) 0.82526(15) 0.0510(7) Uani 1 1 d . . .
H24A H 0.1561 0.7148 0.7985 0.061 Uiso 1 1 calc R . .
H24B H 0.2113 0.6539 0.8234 0.061 Uiso 1 1 calc R . .
C25 C 0.20313(12) 0.6496(2) 0.91144(15) 0.0507(7) Uani 1 1 d . . .
H25A H 0.2267 0.5845 0.9383 0.061 Uiso 1 1 calc R . .
H25B H 0.1715 0.6456 0.9134 0.061 Uiso 1 1 calc R . .
C26 C 0.23816(12) 0.7487(2) 0.95687(16) 0.0531(7) Uani 1 1 d . . .
H26A H 0.2697 0.7523 0.9549 0.064 Uiso 1 1 calc R . .
H26B H 0.2145 0.8136 0.9295 0.064 Uiso 1 1 calc R . .
C27 C 0.04773(14) 0.2724(3) 0.65363(17) 0.0597(8) Uani 1 1 d . . .
N1 N 0.19880(8) 0.58260(18) 1.14274(12) 0.0464(5) Uani 1 1 d . . .
N2 N 0.14257(9) 0.48995(17) 1.01320(13) 0.0491(6) Uani 1 1 d . . .
N3 N 0.08850(9) 0.63446(18) 0.95573(13) 0.0487(6) Uani 1 1 d . . .
N4 N 0.14342(9) 0.72590(16) 1.08588(12) 0.0451(5) Uani 1 1 d . . .
N5 N 0.06869(9) 0.80751(17) 0.89078(12) 0.0463(5) Uani 1 1 d . . .
N6 N 0.12061(8) 0.89834(16) 1.01958(12) 0.0431(5) Uani 1 1 d . . .
N7 N 0.08104(9) 0.94496(17) 0.83680(12) 0.0457(5) Uani 1 1 d . . .
N8 N 0.14316(9) 1.02445(17) 0.97087(12) 0.0450(5) Uani 1 1 d . . .
N9 N 0.14420(8) 1.02094(16) 0.81553(12) 0.0445(5) Uani 1 1 d . . .
N10 N 0.20131(9) 1.11130(17) 0.94495(12) 0.0470(6) Uani 1 1 d . . .
N11 N 0.21860(9) 1.01499(17) 0.81902(12) 0.0455(5) Uani 1 1 d . . .
N12 N 0.27507(9) 1.11077(17) 0.94758(13) 0.0504(6) Uani 1 1 d . . .
N13 N 0.14532(8) 0.55280(17) 0.78020(12) 0.0440(5) Uani 1 1 d . . .
O1 O 0.23283(8) 0.74747(15) 1.20504(11) 0.0534(5) Uani 1 1 d . . .
O2 O 0.09090(8) 0.51239(15) 0.87692(11) 0.0563(5) Uani 1 1 d . . .
O3 O 0.20145(7) 0.99687(15) 1.10742(10) 0.0539(5) Uani 1 1 d . . .
O4 O 0.06335(7) 0.77722(14) 0.77967(10) 0.0520(5) Uani 1 1 d . . .
O5 O 0.29008(8) 1.12930(15) 1.06674(11) 0.0593(5) Uani 1 1 d . . .
O6 O 0.14771(8) 0.89061(15) 0.74185(11) 0.0540(5) Uani 1 1 d . . .
O7 O 0.07384(11) 0.18741(18) 0.66954(14) 0.0738(6) Uani 1 1 d . . .
O8 O -0.00553(12) 0.2850(2) 0.60437(17) 0.1111(10) Uani 1 1 d . . .
O9 O 0.03221(15) 0.5920(3) 0.5276(3) 0.1477(15) Uani 1 1 d . . .
H9A H 0.0253 0.6250 0.4892 0.222 Uiso 1 1 d R . .
H9B H 0.0519 0.6310 0.5672 0.222 Uiso 1 1 d R . .
O10 O 0.0544(4) 0.7963(12) 0.6027(8) 0.421(7) Uani 1 1 d . . .
H10A H 0.0815 0.8337 0.6368 0.631 Uiso 1 1 d R . .
H10B H 0.0257 0.8290 0.5873 0.631 Uiso 1 1 d R . .
O11 O 0.0383(3) -0.0090(4) 0.5870(4) 0.221(3) Uani 1 1 d . . .
H11C H 0.0559 0.0460 0.6113 0.331 Uiso 1 1 d R . .
H11D H 0.0569 -0.0429 0.5778 0.331 Uiso 1 1 d R . .
O12 O 0.1502(2) 0.7160(3) 0.6453(2) 0.188(2) Uani 1 1 d . . .
H12C H 0.1325 0.7713 0.6221 0.282 Uiso 1 1 d R . .
H12D H 0.1809 0.7337 0.6870 0.282 Uiso 1 1 d R . .
O13 O 0.0731(2) 0.8654(4) 0.5138(3) 0.186(2) Uani 1 1 d . . .
H13A H 0.0577 0.8064 0.5029 0.278 Uiso 1 1 d R . .
H13B H 0.0483 0.9110 0.4874 0.278 Uiso 1 1 d R . .
O14 O 0.06210(11) 0.2804(2) 0.82433(16) 0.0986(9) Uani 1 1 d . . .
H14B H 0.0378 0.2349 0.8114 0.148 Uiso 1 1 d R . .
H14A H 0.0476 0.3383 0.8023 0.148 Uiso 1 1 d 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
C1 0.0429(14) 0.0480(15) 0.0468(15) 0.0059(11) 0.0279(12) -0.0027(11)
C2 0.0358(13) 0.0503(15) 0.0429(14) 0.0022(11) 0.0230(12) -0.0044(11)
C3 0.0403(14) 0.0485(15) 0.0385(13) 0.0014(11) 0.0264(12) -0.0034(11)
C4 0.0379(13) 0.0428(14) 0.0428(14) -0.0035(11) 0.0201(12) -0.0081(11)
C5 0.0480(15) 0.0524(16) 0.0437(14) 0.0003(11) 0.0313(12) 0.0019(12)
C6 0.0323(13) 0.0484(15) 0.0446(14) 0.0023(12) 0.0142(11) -0.0034(11)
C7 0.0331(13) 0.0455(14) 0.0444(14) 0.0004(11) 0.0214(11) 0.0047(10)
C8 0.0406(13) 0.0417(14) 0.0383(13) -0.0001(10) 0.0205(12) 0.0065(11)
C9 0.0383(13) 0.0415(14) 0.0380(13) -0.0041(10) 0.0228(12) 0.0026(11)
C10 0.0277(12) 0.0452(15) 0.0382(13) -0.0036(11) 0.0128(11) 0.0010(10)
C11 0.0585(17) 0.0379(14) 0.0491(15) -0.0074(11) 0.0306(14) -0.0050(12)
C12 0.0377(14) 0.0500(15) 0.0347(13) 0.0020(11) 0.0157(11) 0.0010(11)
C13 0.0440(14) 0.0368(14) 0.0392(13) 0.0027(10) 0.0218(12) 0.0002(10)
C14 0.0459(14) 0.0381(14) 0.0427(14) 0.0054(11) 0.0228(12) 0.0006(11)
C15 0.0515(16) 0.0322(13) 0.0440(15) -0.0020(10) 0.0229(14) -0.0049(11)
C16 0.0436(14) 0.0402(14) 0.0314(12) 0.0042(10) 0.0179(11) 0.0036(11)
C17 0.0481(16) 0.0405(15) 0.0552(16) -0.0064(12) 0.0258(14) -0.0071(12)
C18 0.0471(15) 0.0552(16) 0.0382(13) 0.0076(11) 0.0247(12) 0.0046(12)
C19 0.0514(16) 0.0496(15) 0.0340(13) -0.0050(11) 0.0257(12) -0.0020(12)
C20 0.0371(14) 0.0602(18) 0.0526(16) -0.0108(14) 0.0181(13) -0.0002(13)
C21 0.0420(15) 0.0555(17) 0.0505(15) -0.0075(13) 0.0197(13) 0.0059(13)
C22 0.0387(14) 0.0572(17) 0.0396(13) -0.0006(12) 0.0229(12) 0.0032(12)
C23 0.0510(16) 0.0513(16) 0.0410(13) 0.0016(12) 0.0298(13) 0.0070(12)
C24 0.0506(16) 0.0496(16) 0.0444(14) -0.0057(12) 0.0256(13) -0.0096(12)
C25 0.0521(15) 0.0502(16) 0.0423(14) -0.0059(11) 0.0260(12) -0.0107(12)
C26 0.0564(16) 0.0517(16) 0.0442(14) -0.0076(12) 0.0281(13) -0.0154(13)
C27 0.066(2) 0.062(2) 0.0478(16) -0.0144(14) 0.0343(16) -0.0142(16)
N1 0.0394(12) 0.0501(13) 0.0400(11) 0.0014(9) 0.0202(10) 0.0005(9)
N2 0.0460(13) 0.0427(12) 0.0434(12) 0.0005(9) 0.0207(11) 0.0016(10)
N3 0.0448(12) 0.0478(13) 0.0430(12) 0.0018(9) 0.0224(10) 0.0000(10)
N4 0.0437(12) 0.0452(12) 0.0432(12) 0.0016(9) 0.0257(10) -0.0015(9)
N5 0.0428(12) 0.0463(12) 0.0405(11) -0.0026(9) 0.0217(10) -0.0057(9)
N6 0.0416(12) 0.0449(12) 0.0377(11) 0.0004(9) 0.0224(10) 0.0011(9)
N7 0.0490(12) 0.0423(12) 0.0413(12) -0.0045(9) 0.0261(10) -0.0031(10)
N8 0.0443(12) 0.0457(12) 0.0379(11) -0.0024(9) 0.0223(10) -0.0055(9)
N9 0.0384(12) 0.0435(12) 0.0415(11) -0.0035(9) 0.0201(10) -0.0008(9)
N10 0.0499(13) 0.0451(13) 0.0394(11) -0.0015(9) 0.0248(11) -0.0085(10)
N11 0.0454(12) 0.0469(12) 0.0438(12) -0.0029(9) 0.0276(10) -0.0036(10)
N12 0.0444(12) 0.0496(13) 0.0412(12) -0.0016(9) 0.0191(11) 0.0013(10)
N13 0.0409(12) 0.0493(13) 0.0335(10) -0.0015(9) 0.0194(9) -0.0008(10)
O1 0.0488(11) 0.0583(12) 0.0431(10) -0.0032(9) 0.0240(9) -0.0050(9)
O2 0.0534(12) 0.0532(11) 0.0429(11) -0.0061(8) 0.0208(9) -0.0052(9)
O3 0.0474(11) 0.0652(13) 0.0375(10) -0.0052(8) 0.0211(9) -0.0071(9)
O4 0.0473(11) 0.0513(11) 0.0459(10) -0.0127(8) 0.0236(9) -0.0069(8)
O5 0.0593(12) 0.0573(12) 0.0386(11) -0.0061(8) 0.0198(10) -0.0095(9)
O6 0.0535(11) 0.0525(11) 0.0482(10) -0.0107(9) 0.0282(9) -0.0047(9)
O7 0.0990(17) 0.0530(13) 0.0830(15) -0.0147(11) 0.0636(14) -0.0098(12)
O8 0.0731(18) 0.095(2) 0.0948(19) -0.0370(15) 0.0184(16) -0.0201(14)
O9 0.096(2) 0.161(3) 0.162(4) 0.051(3) 0.069(2) 0.037(2)
O10 0.211(9) 0.540(18) 0.361(13) -0.107(13) 0.106(9) -0.050(10)
O11 0.290(7) 0.209(5) 0.282(7) -0.142(5) 0.237(6) -0.154(5)
O12 0.259(6) 0.141(3) 0.100(2) -0.052(2) 0.081(3) 0.022(3)
O13 0.223(5) 0.166(4) 0.137(3) -0.033(3) 0.098(4) -0.096(3)
O14 0.0866(18) 0.097(2) 0.0782(16) -0.0019(14) 0.0352(15) 0.0125(14)

_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 N2 1.442(4) . ?
C1 N1 1.448(3) . ?
C1 C2 1.548(4) . ?
C1 H1 1.0000 . ?
C2 N4 1.442(3) . ?
C2 N3 1.445(3) . ?
C2 H2 1.0000 . ?
C3 O1 1.213(3) . ?
C3 N1 1.367(3) . ?
C3 N4 1.369(3) . ?
C4 O2 1.217(3) . ?
C4 N2 1.361(3) . ?
C4 N3 1.372(3) . ?
C5 N6 1.432(3) . ?
C5 N4 1.450(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N5 1.440(3) . ?
C6 N3 1.444(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N5 1.442(3) . ?
C7 N6 1.444(3) . ?
C7 C8 1.550(4) . ?
C7 H7 1.0000 . ?
C8 N7 1.445(3) . ?
C8 N8 1.448(3) . ?
C8 H8 1.0000 . ?
C9 O3 1.215(3) . ?
C9 N6 1.361(3) . ?
C9 N8 1.373(3) . ?
C10 O4 1.222(3) . ?
C10 N5 1.364(3) . ?
C10 N7 1.369(3) . ?
C11 N10 1.438(4) . ?
C11 N8 1.452(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N7 1.438(3) . ?
C12 N9 1.454(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N10 1.442(3) . ?
C13 N9 1.446(3) . ?
C13 C14 1.548(4) . ?
C13 H13 1.0000 . ?
C14 N12 1.441(3) . ?
C14 N11 1.454(3) . ?
C14 H14 1.0000 . ?
C15 O5 1.213(3) . ?
C15 N10 1.369(3) . ?
C15 N12 1.371(4) . ?
C16 O6 1.221(3) . ?
C16 N11 1.365(3) . ?
C16 N9 1.369(3) . ?
C17 N2 1.447(3) 7_567 ?
C17 N12 1.457(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N1 1.447(3) 7_567 ?
C18 N11 1.447(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.373(4) . ?
C19 C23 1.384(4) . ?
C19 C27 1.510(4) . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 N13 1.344(3) . ?
C21 H21 0.9500 . ?
C22 N13 1.342(3) . ?
C22 C23 1.358(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N13 1.484(3) . ?
C24 C25 1.504(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C26 1.504(5) 7_567 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O7 1.232(4) . ?
C27 O8 1.273(4) . ?
N1 C18 1.447(3) 7_567 ?
N2 C17 1.447(3) 7_567 ?
O9 H9A 0.8199 . ?
O9 H9B 0.8201 . ?
O10 H10A 0.8200 . ?
O10 H10B 0.8200 . ?
O11 H11C 0.8200 . ?
O11 H11D 0.8203 . ?
O12 H12C 0.8199 . ?
O12 H12D 0.8200 . ?
O13 H13A 0.8199 . ?
O13 H13B 0.8200 . ?
O14 H14B 0.8282 . ?
O14 H14A 0.8195 . ?

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
N2 C1 N1 115.7(2) . . ?
N2 C1 C2 103.2(2) . . ?
N1 C1 C2 103.3(2) . . ?
N2 C1 H1 111.3 . . ?
N1 C1 H1 111.3 . . ?
C2 C1 H1 111.3 . . ?
N4 C2 N3 116.1(2) . . ?
N4 C2 C1 103.36(19) . . ?
N3 C2 C1 103.4(2) . . ?
N4 C2 H2 111.1 . . ?
N3 C2 H2 111.1 . . ?
C1 C2 H2 111.1 . . ?
O1 C3 N1 126.2(2) . . ?
O1 C3 N4 125.7(2) . . ?
N1 C3 N4 108.1(2) . . ?
O2 C4 N2 126.6(2) . . ?
O2 C4 N3 125.3(2) . . ?
N2 C4 N3 108.1(2) . . ?
N6 C5 N4 113.8(2) . . ?
N6 C5 H5A 108.8 . . ?
N4 C5 H5A 108.8 . . ?
N6 C5 H5B 108.8 . . ?
N4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N5 C6 N3 113.9(2) . . ?
N5 C6 H6A 108.8 . . ?
N3 C6 H6A 108.8 . . ?
N5 C6 H6B 108.8 . . ?
N3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N5 C7 N6 114.7(2) . . ?
N5 C7 C8 103.7(2) . . ?
N6 C7 C8 103.12(19) . . ?
N5 C7 H7 111.6 . . ?
N6 C7 H7 111.6 . . ?
C8 C7 H7 111.6 . . ?
N7 C8 N8 115.4(2) . . ?
N7 C8 C7 102.9(2) . . ?
N8 C8 C7 103.16(19) . . ?
N7 C8 H8 111.6 . . ?
N8 C8 H8 111.6 . . ?
C7 C8 H8 111.6 . . ?
O3 C9 N6 126.2(2) . . ?
O3 C9 N8 125.6(2) . . ?
N6 C9 N8 108.1(2) . . ?
O4 C10 N5 126.6(2) . . ?
O4 C10 N7 124.9(2) . . ?
N5 C10 N7 108.6(2) . . ?
N10 C11 N8 113.3(2) . . ?
N10 C11 H11A 108.9 . . ?
N8 C11 H11A 108.9 . . ?
N10 C11 H11B 108.9 . . ?
N8 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N7 C12 N9 114.01(19) . . ?
N7 C12 H12A 108.8 . . ?
N9 C12 H12A 108.8 . . ?
N7 C12 H12B 108.8 . . ?
N9 C12 H12B 108.8 . . ?
H12A C12 H12B 107.6 . . ?
N10 C13 N9 114.7(2) . . ?
N10 C13 C14 103.2(2) . . ?
N9 C13 C14 104.1(2) . . ?
N10 C13 H13 111.4 . . ?
N9 C13 H13 111.4 . . ?
C14 C13 H13 111.4 . . ?
N12 C14 N11 115.7(2) . . ?
N12 C14 C13 103.3(2) . . ?
N11 C14 C13 102.7(2) . . ?
N12 C14 H14 111.5 . . ?
N11 C14 H14 111.5 . . ?
C13 C14 H14 111.5 . . ?
O5 C15 N10 126.4(3) . . ?
O5 C15 N12 126.0(3) . . ?
N10 C15 N12 107.6(2) . . ?
O6 C16 N11 125.6(2) . . ?
O6 C16 N9 125.8(2) . . ?
N11 C16 N9 108.6(2) . . ?
N2 C17 N12 113.7(2) 7_567 . ?
N2 C17 H17A 108.8 7_567 . ?
N12 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 7_567 . ?
N12 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N1 C18 N11 113.8(2) 7_567 . ?
N1 C18 H18A 108.8 7_567 . ?
N11 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 7_567 . ?
N11 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C23 117.3(2) . . ?
C20 C19 C27 122.3(3) . . ?
C23 C19 C27 120.3(2) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N13 C21 C20 120.3(3) . . ?
N13 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N13 C22 C23 120.4(2) . . ?
N13 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C19 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C19 C23 H23 119.5 . . ?
N13 C24 C25 113.3(2) . . ?
N13 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N13 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.9(2) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C26 C25 114.1(3) 7_567 . ?
C26 C26 H26A 108.7 7_567 . ?
C25 C26 H26A 108.7 . . ?
C26 C26 H26B 108.7 7_567 . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
O7 C27 O8 126.8(3) . . ?
O7 C27 C19 117.6(3) . . ?
O8 C27 C19 115.6(3) . . ?
C3 N1 C18 123.2(2) . 7_567 ?
C3 N1 C1 112.3(2) . . ?
C18 N1 C1 123.6(2) 7_567 . ?
C4 N2 C1 112.7(2) . . ?
C4 N2 C17 122.7(2) . 7_567 ?
C1 N2 C17 123.3(2) . 7_567 ?
C4 N3 C6 122.0(2) . . ?
C4 N3 C2 112.0(2) . . ?
C6 N3 C2 124.7(2) . . ?
C3 N4 C2 112.6(2) . . ?
C3 N4 C5 122.9(2) . . ?
C2 N4 C5 123.4(2) . . ?
C10 N5 C6 122.3(2) . . ?
C10 N5 C7 112.0(2) . . ?
C6 N5 C7 122.7(2) . . ?
C10 N5 C25 67.60(14) . . ?
C6 N5 C25 90.92(15) . . ?
C7 N5 C25 127.62(15) . . ?
C9 N6 C5 122.2(2) . . ?
C9 N6 C7 112.8(2) . . ?
C5 N6 C7 124.4(2) . . ?
C10 N7 C12 123.3(2) . . ?
C10 N7 C8 112.3(2) . . ?
C12 N7 C8 124.4(2) . . ?
C9 N8 C8 111.8(2) . . ?
C9 N8 C11 121.5(2) . . ?
C8 N8 C11 122.4(2) . . ?
C16 N9 C13 111.8(2) . . ?
C16 N9 C12 122.4(2) . . ?
C13 N9 C12 123.6(2) . . ?
C15 N10 C11 122.9(2) . . ?
C15 N10 C13 112.6(2) . . ?
C11 N10 C13 123.1(2) . . ?
C16 N11 C18 122.5(2) . . ?
C16 N11 C14 112.4(2) . . ?
C18 N11 C14 124.1(2) . . ?
C15 N12 C14 112.6(2) . . ?
C15 N12 C17 122.7(2) . . ?
C14 N12 C17 124.2(2) . . ?
C22 N13 C21 120.3(2) . . ?
C22 N13 C24 120.0(2) . . ?
C21 N13 C24 119.7(2) . . ?
H9A O9 H9B 107.7 . . ?
H10A O10 H10B 107.7 . . ?
H11C O11 H11D 107.7 . . ?
H12C O12 H12D 107.7 . . ?
H13A O13 H13B 107.7 . . ?
H14B O14 H14A 110.9 . . ?

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
N2 C1 C2 N4 -122.3(2) . . . . ?
N1 C1 C2 N4 -1.4(2) . . . . ?
N2 C1 C2 N3 -0.8(2) . . . . ?
N1 C1 C2 N3 120.1(2) . . . . ?
N5 C7 C8 N7 7.1(2) . . . . ?
N6 C7 C8 N7 127.0(2) . . . . ?
N5 C7 C8 N8 -113.2(2) . . . . ?
N6 C7 C8 N8 6.7(2) . . . . ?
N10 C13 C14 N12 -1.7(2) . . . . ?
N9 C13 C14 N12 -121.7(2) . . . . ?
N10 C13 C14 N11 119.0(2) . . . . ?
N9 C13 C14 N11 -1.0(2) . . . . ?
C23 C19 C20 C21 -0.5(4) . . . . ?
C27 C19 C20 C21 178.2(3) . . . . ?
C19 C20 C21 N13 2.3(4) . . . . ?
N13 C22 C23 C19 -0.5(4) . . . . ?
C20 C19 C23 C22 -0.4(4) . . . . ?
C27 C19 C23 C22 -179.1(2) . . . . ?
N13 C24 C25 C26 179.9(2) . . . . ?
C24 C25 C26 C26 179.6(3) . . . 7_567 ?
C20 C19 C27 O7 -164.6(3) . . . . ?
C23 C19 C27 O7 14.0(4) . . . . ?
C20 C19 C27 O8 14.2(4) . . . . ?
C23 C19 C27 O8 -167.1(3) . . . . ?
O1 C3 N1 C18 1.8(4) . . . 7_567 ?
N4 C3 N1 C18 -175.6(2) . . . 7_567 ?
O1 C3 N1 C1 170.9(2) . . . . ?
N4 C3 N1 C1 -6.5(3) . . . . ?
N2 C1 N1 C3 116.8(2) . . . . ?
C2 C1 N1 C3 4.8(3) . . . . ?
N2 C1 N1 C18 -74.2(3) . . . 7_567 ?
C2 C1 N1 C18 173.9(2) . . . 7_567 ?
O2 C4 N2 C1 -170.4(3) . . . . ?
N3 C4 N2 C1 8.0(3) . . . . ?
O2 C4 N2 C17 -3.1(4) . . . 7_567 ?
N3 C4 N2 C17 175.2(2) . . . 7_567 ?
N1 C1 N2 C4 -116.4(2) . . . . ?
C2 C1 N2 C4 -4.3(3) . . . . ?
N1 C1 N2 C17 76.5(3) . . . 7_567 ?
C2 C1 N2 C17 -171.4(2) . . . 7_567 ?
O2 C4 N3 C6 2.5(4) . . . . ?
N2 C4 N3 C6 -175.9(2) . . . . ?
O2 C4 N3 C2 169.8(2) . . . . ?
N2 C4 N3 C2 -8.6(3) . . . . ?
N5 C6 N3 C4 -110.3(3) . . . . ?
N5 C6 N3 C2 84.0(3) . . . . ?
N4 C2 N3 C4 118.1(2) . . . . ?
C1 C2 N3 C4 5.7(3) . . . . ?
N4 C2 N3 C6 -75.0(3) . . . . ?
C1 C2 N3 C6 172.6(2) . . . . ?
O1 C3 N4 C2 -171.9(2) . . . . ?
N1 C3 N4 C2 5.5(3) . . . . ?
O1 C3 N4 C5 -3.8(4) . . . . ?
N1 C3 N4 C5 173.6(2) . . . . ?
N3 C2 N4 C3 -114.9(2) . . . . ?
C1 C2 N4 C3 -2.4(3) . . . . ?
N3 C2 N4 C5 77.1(3) . . . . ?
C1 C2 N4 C5 -170.4(2) . . . . ?
N6 C5 N4 C3 107.0(3) . . . . ?
N6 C5 N4 C2 -86.2(3) . . . . ?
O4 C10 N5 C6 -12.5(4) . . . . ?
N7 C10 N5 C6 166.2(2) . . . . ?
O4 C10 N5 C7 -173.3(2) . . . . ?
N7 C10 N5 C7 5.4(3) . . . . ?
O4 C10 N5 C25 63.6(2) . . . . ?
N7 C10 N5 C25 -117.64(18) . . . . ?
N3 C6 N5 C10 113.4(3) . . . . ?
N3 C6 N5 C7 -87.9(3) . . . . ?
N3 C6 N5 C25 49.6(2) . . . . ?
N6 C7 N5 C10 -119.6(2) . . . . ?
C8 C7 N5 C10 -7.9(3) . . . . ?
N6 C7 N5 C6 79.8(3) . . . . ?
C8 C7 N5 C6 -168.6(2) . . . . ?
N6 C7 N5 C25 -41.6(3) . . . . ?
C8 C7 N5 C25 70.1(2) . . . . ?
O3 C9 N6 C5 2.1(4) . . . . ?
N8 C9 N6 C5 -176.7(2) . . . . ?
O3 C9 N6 C7 173.6(2) . . . . ?
N8 C9 N6 C7 -5.2(3) . . . . ?
N4 C5 N6 C9 -103.8(3) . . . . ?
N4 C5 N6 C7 85.7(3) . . . . ?
N5 C7 N6 C9 110.8(2) . . . . ?
C8 C7 N6 C9 -1.2(3) . . . . ?
N5 C7 N6 C5 -77.9(3) . . . . ?
C8 C7 N6 C5 170.1(2) . . . . ?
O4 C10 N7 C12 -1.8(4) . . . . ?
N5 C10 N7 C12 179.5(2) . . . . ?
O4 C10 N7 C8 178.5(2) . . . . ?
N5 C10 N7 C8 -0.2(3) . . . . ?
N9 C12 N7 C10 -99.0(3) . . . . ?
N9 C12 N7 C8 80.6(3) . . . . ?
N8 C8 N7 C10 107.1(2) . . . . ?
C7 C8 N7 C10 -4.5(3) . . . . ?
N8 C8 N7 C12 -72.6(3) . . . . ?
C7 C8 N7 C12 175.9(2) . . . . ?
O3 C9 N8 C8 -168.7(2) . . . . ?
N6 C9 N8 C8 10.1(3) . . . . ?
O3 C9 N8 C11 -11.6(4) . . . . ?
N6 C9 N8 C11 167.2(2) . . . . ?
N7 C8 N8 C9 -121.7(2) . . . . ?
C7 C8 N8 C9 -10.4(3) . . . . ?
N7 C8 N8 C11 81.4(3) . . . . ?
C7 C8 N8 C11 -167.3(2) . . . . ?
N10 C11 N8 C9 113.2(3) . . . . ?
N10 C11 N8 C8 -92.1(3) . . . . ?
O6 C16 N9 C13 -173.1(2) . . . . ?
N11 C16 N9 C13 5.8(3) . . . . ?
O6 C16 N9 C12 -9.6(4) . . . . ?
N11 C16 N9 C12 169.4(2) . . . . ?
N10 C13 N9 C16 -114.8(2) . . . . ?
C14 C13 N9 C16 -2.8(3) . . . . ?
N10 C13 N9 C12 81.9(3) . . . . ?
C14 C13 N9 C12 -166.1(2) . . . . ?
N7 C12 N9 C16 108.4(3) . . . . ?
N7 C12 N9 C13 -90.0(3) . . . . ?
O5 C15 N10 C11 3.9(4) . . . . ?
N12 C15 N10 C11 -175.3(2) . . . . ?
O5 C15 N10 C13 170.5(2) . . . . ?
N12 C15 N10 C13 -8.8(3) . . . . ?
N8 C11 N10 C15 -110.6(3) . . . . ?
N8 C11 N10 C13 84.2(3) . . . . ?
N9 C13 N10 C15 118.9(2) . . . . ?
C14 C13 N10 C15 6.4(3) . . . . ?
N9 C13 N10 C11 -74.6(3) . . . . ?
C14 C13 N10 C11 172.9(2) . . . . ?
O6 C16 N11 C18 3.3(4) . . . . ?
N9 C16 N11 C18 -175.6(2) . . . . ?
O6 C16 N11 C14 172.3(2) . . . . ?
N9 C16 N11 C14 -6.6(3) . . . . ?
N1 C18 N11 C16 -103.6(3) 7_567 . . . ?
N1 C18 N11 C14 88.7(3) 7_567 . . . ?
N12 C14 N11 C16 116.4(2) . . . . ?
C13 C14 N11 C16 4.7(3) . . . . ?
N12 C14 N11 C18 -74.8(3) . . . . ?
C13 C14 N11 C18 173.4(2) . . . . ?
O5 C15 N12 C14 -171.7(2) . . . . ?
N10 C15 N12 C14 7.5(3) . . . . ?
O5 C15 N12 C17 0.9(4) . . . . ?
N10 C15 N12 C17 -179.9(2) . . . . ?
N11 C14 N12 C15 -114.9(3) . . . . ?
C13 C14 N12 C15 -3.5(3) . . . . ?
N11 C14 N12 C17 72.7(3) . . . . ?
C13 C14 N12 C17 -175.9(2) . . . . ?
N2 C17 N12 C15 101.7(3) 7_567 . . . ?
N2 C17 N12 C14 -86.6(3) 7_567 . . . ?
C23 C22 N13 C21 2.3(4) . . . . ?
C23 C22 N13 C24 179.7(2) . . . . ?
C20 C21 N13 C22 -3.2(4) . . . . ?
C20 C21 N13 C24 179.4(3) . . . . ?
C25 C24 N13 C22 -87.1(3) . . . . ?
C25 C24 N13 C21 90.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.068