#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:11:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180292 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150680
loop_
_publ_author_name
'Willans, Charlotte E.'
'Anderson, Kirsty M.'
'Potts, Lydia C.'
'Steed, Jonathan W.'
_publ_section_title
;
 Allosteric effects in a tetrapodal imidazolium-derived calix[4]arene
 anion receptor
;
_journal_issue                   13
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2756
_journal_page_last               2760
_journal_paper_doi               10.1039/b904148f
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety
'C60 H76 N8, 4(N O3), (C2H3N)0.66, (H2 O)1.34'
_chemical_formula_sum            'C61.33 H80.68 N12.66 O13.34'
_chemical_formula_weight         1205.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.2490(10)
_cell_angle_beta                 97.9090(10)
_cell_angle_gamma                99.5570(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2373(3)
_cell_length_b                   16.0639(5)
_cell_length_c                   19.0982(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3017.42(16)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 6k'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51679
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.884897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1283
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         16296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1434P)²+0.4341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2765
_reflns_number_gt                7770
_reflns_number_total             16296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904148f.txt
_cod_data_source_block           c:\rawdat~1\charlo~1\08srv469\work\sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.1443(4) 0.2377(3) 0.1562(2) 0.1088(14) Uani 1 1 d . . .
O2 O 1.2813(3) 0.1742(3) 0.1858(2) 0.0880(11) Uani 1 1 d . . .
O3 O 1.1417(5) 0.1025(3) 0.0752(2) 0.1138(15) Uani 1 1 d . . .
O4 O 0.6956(3) 0.7138(2) 0.55855(19) 0.0734(9) Uani 1 1 d . . .
O5 O 0.8904(3) 0.7240(2) 0.59799(18) 0.0753(9) Uani 1 1 d . . .
O6 O 0.7719(2) 0.59393(17) 0.50947(15) 0.0475(6) Uani 1 1 d . . .
O7 O 0.7299(4) 0.2562(3) 0.4488(3) 0.1189(17) Uani 1 1 d . . .
O8 O 0.7486(3) 0.1389(2) 0.4699(2) 0.0711(8) Uani 1 1 d . . .
O9 O 0.6415(3) 0.2273(3) 0.5309(3) 0.1193(17) Uani 1 1 d . . .
O10 O 0.5156(16) 0.0871(12) -0.2058(10) 0.130(8) Uani 0.454(18) 1 d P A 2
O11 O 0.3643(18) 0.1352(12) -0.208(3) 0.31(2) Uani 0.454(18) 1 d P A 2
O12 O 0.3728(19) 0.060(2) -0.1497(14) 0.203(10) Uani 0.454(18) 1 d P A 2
O10' O 0.5458(9) 0.0764(7) -0.1574(10) 0.104(4) Uani 0.546(18) 1 d P A 1
O11' O 0.4267(19) 0.1056(7) -0.2475(5) 0.153(8) Uani 0.546(18) 1 d P A 1
O12' O 0.3714(5) 0.1134(6) -0.1443(3) 0.057(3) Uani 0.546(18) 1 d P A 1
O1W O 1.8512(15) 0.2539(12) 0.3530(7) 0.126(6) Uani 0.336(8) 1 d P B 2
O2W O 0.5907(6) -0.0415(8) -0.0941(4) 0.249(5) Uani 1 1 d . . .
N1 N 0.5973(3) 0.9255(2) 0.61482(16) 0.0416(7) Uani 1 1 d . . .
N2 N 0.6488(2) 0.93810(18) 0.51377(15) 0.0359(6) Uani 1 1 d . . .
N3 N 0.9298(4) 1.0176(3) 0.2631(2) 0.0756(11) Uani 1 1 d . . .
N4 N 0.9947(3) 0.9387(2) 0.16040(18) 0.0469(7) Uani 1 1 d . . .
N5 N 1.4721(2) 0.4247(2) 0.38052(15) 0.0373(6) Uani 1 1 d . . .
N6 N 1.2926(2) 0.44663(19) 0.34794(15) 0.0340(6) Uani 1 1 d . . .
N7 N 0.7680(5) 0.1308(4) 0.0767(3) 0.0937(15) Uani 1 1 d . . .
N8 N 0.6544(3) 0.2182(2) 0.05653(19) 0.0550(8) Uani 1 1 d . . .
N9 N 1.1867(4) 0.1729(3) 0.1402(2) 0.0655(10) Uani 1 1 d . . .
N10 N 0.7856(3) 0.6781(2) 0.55526(17) 0.0426(7) Uani 1 1 d . . .
N11 N 0.7042(3) 0.2064(2) 0.4830(2) 0.0512(8) Uani 1 1 d . . .
N12 N 0.4389(6) 0.0965(3) -0.1886(3) 0.0873(15) Uani 1 1 d . . .
N1S N 1.6508(6) 0.1811(6) 0.2292(4) 0.092(3) Uani 0.664(8) 1 d P B 1
C1 C 0.7055(3) 0.8172(2) 0.40145(17) 0.0340(7) Uani 1 1 d . . .
C2 C 0.6122(3) 0.7411(2) 0.34340(17) 0.0332(7) Uani 1 1 d . . .
C3 C 0.6378(3) 0.6525(2) 0.30818(16) 0.0290(6) Uani 1 1 d . . .
C4 C 0.7512(3) 0.6383(2) 0.33613(16) 0.0272(6) Uani 1 1 d . . .
C5 C 0.8445(3) 0.7149(2) 0.39432(16) 0.0300(6) Uani 1 1 d . . .
C6 C 0.8215(3) 0.8041(2) 0.42776(17) 0.0326(6) Uani 1 1 d . . .
C7 C 0.9167(3) 0.8854(2) 0.4966(2) 0.0454(8) Uani 1 1 d . . .
H7A H 0.9349 0.8683 0.5399 0.068 Uiso 1 1 calc R . .
H7B H 0.8836 0.9415 0.5146 0.068 Uiso 1 1 calc R . .
H7C H 0.9930 0.8988 0.4795 0.068 Uiso 1 1 calc R . .
C8 C 0.4840(3) 0.7541(3) 0.3218(2) 0.0445(8) Uani 1 1 d . . .
H8A H 0.4769 0.7655 0.2750 0.067 Uiso 1 1 calc R . .
H8B H 0.4707 0.8080 0.3659 0.067 Uiso 1 1 calc R . .
H8C H 0.4215 0.6971 0.3106 0.067 Uiso 1 1 calc R . .
C9 C 0.7690(3) 0.5401(2) 0.30858(17) 0.0319(6) Uani 1 1 d . . .
H9A H 0.8126 0.5264 0.2656 0.048 Uiso 1 1 calc R . .
H9B H 0.6880 0.4949 0.2897 0.048 Uiso 1 1 calc R . .
H9C H 0.8181 0.5348 0.3525 0.048 Uiso 1 1 calc R . .
C10 C 0.6820(3) 0.9152(2) 0.43655(18) 0.0385(7) Uani 1 1 d . . .
H10A H 0.7573 0.9624 0.4435 0.046 Uiso 1 1 calc R . .
H10B H 0.6137 0.9184 0.3997 0.046 Uiso 1 1 calc R . .
C11 C 0.6238(3) 0.8791(2) 0.5454(2) 0.0435(8) Uani 1 1 d . . .
H11 H 0.6246 0.8144 0.5222 0.052 Uiso 1 1 calc R . .
C12 C 0.6378(3) 1.0256(2) 0.5650(2) 0.0412(8) Uani 1 1 d . . .
H12 H 0.6509 1.0812 0.5577 0.049 Uiso 1 1 calc R . .
C13 C 0.6047(3) 1.0169(2) 0.6277(2) 0.0434(8) Uani 1 1 d . . .
H13 H 0.5895 1.0653 0.6724 0.052 Uiso 1 1 calc R . .
C14 C 0.5637(4) 0.8853(3) 0.6678(2) 0.0567(10) Uani 1 1 d . . .
H14A H 0.4741 0.8577 0.6530 0.085 Uiso 1 1 calc R . .
H14B H 0.5867 0.9350 0.7223 0.085 Uiso 1 1 calc R . .
H14C H 0.6078 0.8363 0.6637 0.085 Uiso 1 1 calc R . .
C15 C 0.5383(3) 0.5713(2) 0.24129(16) 0.0311(6) Uani 1 1 d . . .
H15A H 0.4728 0.5984 0.2251 0.037 Uiso 1 1 calc R . .
H15B H 0.5003 0.5301 0.2633 0.037 Uiso 1 1 calc R . .
C16 C 0.5754(2) 0.5086(2) 0.16663(16) 0.0276(6) Uani 1 1 d . . .
C17 C 0.6294(2) 0.5507(2) 0.12273(16) 0.0280(6) Uani 1 1 d . . .
C18 C 0.6564(2) 0.4946(2) 0.05131(16) 0.0272(6) Uani 1 1 d . . .
C19 C 0.6221(3) 0.3963(2) 0.02011(17) 0.0310(6) Uani 1 1 d . . .
C20 C 0.5713(3) 0.3553(2) 0.06483(17) 0.0295(6) Uani 1 1 d . . .
C21 C 0.5491(3) 0.4113(2) 0.13876(16) 0.0303(6) Uani 1 1 d . . .
C22 C 0.4960(3) 0.3608(2) 0.18369(18) 0.0364(7) Uani 1 1 d . . .
H22A H 0.5012 0.4068 0.2378 0.055 Uiso 1 1 calc R . .
H22B H 0.5434 0.3152 0.1847 0.055 Uiso 1 1 calc R . .
H22C H 0.4091 0.3278 0.1576 0.055 Uiso 1 1 calc R . .
C23 C 0.6551(3) 0.6558(2) 0.15148(17) 0.0329(7) Uani 1 1 d . . .
H23A H 0.7388 0.6855 0.1854 0.049 Uiso 1 1 calc R . .
H23B H 0.5944 0.6802 0.1815 0.049 Uiso 1 1 calc R . .
H23C H 0.6490 0.6703 0.1062 0.049 Uiso 1 1 calc R . .
C24 C 0.6416(3) 0.3354(2) -0.06033(18) 0.0406(8) Uani 1 1 d . . .
H24A H 0.7303 0.3391 -0.0570 0.061 Uiso 1 1 calc R . .
H24B H 0.6102 0.3577 -0.0982 0.061 Uiso 1 1 calc R . .
H24C H 0.5969 0.2699 -0.0778 0.061 Uiso 1 1 calc R . .
C25 C 0.5426(3) 0.2444(2) 0.03354(18) 0.0345(7) Uani 1 1 d . . .
H25A H 0.4760 0.2236 0.0560 0.041 Uiso 1 1 calc R . .
H25B H 0.5139 0.2130 -0.0246 0.041 Uiso 1 1 calc R . .
C26 C 0.6514(6) 0.1380(4) 0.0595(4) 0.0965(19) Uani 1 1 d . . .
H26 H 0.5785 0.0923 0.0509 0.116 Uiso 1 1 calc R . .
C27 C 0.7735(5) 0.2599(4) 0.0699(4) 0.0919(18) Uani 1 1 d . . .
H27 H 0.8033 0.3187 0.0697 0.110 Uiso 1 1 calc R . .
C28 C 0.8452(6) 0.2068(5) 0.0837(4) 0.0926(18) Uani 1 1 d . . .
H28 H 0.9332 0.2210 0.0959 0.111 Uiso 1 1 calc R . .
C29 C 0.8012(8) 0.0498(5) 0.0849(5) 0.164(4) Uani 1 1 d . . .
H29A H 0.8583 0.0268 0.0511 0.247 Uiso 1 1 calc R . .
H29B H 0.7260 -0.0005 0.0690 0.247 Uiso 1 1 calc R . .
H29C H 0.8413 0.0693 0.1400 0.247 Uiso 1 1 calc R . .
C30 C 0.7216(3) 0.5410(2) 0.00618(16) 0.0313(6) Uani 1 1 d . . .
H30A H 0.7378 0.4905 -0.0402 0.038 Uiso 1 1 calc R . .
H30B H 0.6630 0.5701 -0.0140 0.038 Uiso 1 1 calc R . .
C31 C 0.8429(3) 0.6156(2) 0.05057(16) 0.0285(6) Uani 1 1 d . . .
C32 C 0.8622(3) 0.7026(2) 0.04751(16) 0.0304(6) Uani 1 1 d . . .
C33 C 0.9774(3) 0.7689(2) 0.08705(17) 0.0328(7) Uani 1 1 d . . .
C34 C 1.0709(3) 0.7506(2) 0.13226(17) 0.0320(6) Uani 1 1 d . . .
C35 C 1.0501(3) 0.6650(2) 0.13641(16) 0.0299(6) Uani 1 1 d . . .
C36 C 0.9392(3) 0.5960(2) 0.09222(16) 0.0288(6) Uani 1 1 d . . .
C37 C 0.9265(3) 0.4985(2) 0.08695(18) 0.0344(7) Uani 1 1 d . . .
H37A H 0.8953 0.4961 0.1317 0.052 Uiso 1 1 calc R . .
H37B H 1.0076 0.4836 0.0882 0.052 Uiso 1 1 calc R . .
H37C H 0.8684 0.4525 0.0376 0.052 Uiso 1 1 calc R . .
C38 C 0.7635(3) 0.7265(2) 0.00182(19) 0.0369(7) Uani 1 1 d . . .
H38A H 0.7346 0.7782 0.0386 0.055 Uiso 1 1 calc R . .
H38B H 0.6937 0.6710 -0.0276 0.055 Uiso 1 1 calc R . .
H38C H 0.7982 0.7457 -0.0351 0.055 Uiso 1 1 calc R . .
C39 C 1.0008(3) 0.8644(2) 0.08539(19) 0.0400(8) Uani 1 1 d . . .
H39A H 1.0835 0.8789 0.0747 0.048 Uiso 1 1 calc R . .
H39B H 0.9379 0.8618 0.0423 0.048 Uiso 1 1 calc R . .
C40 C 0.9050(4) 0.9373(3) 0.1992(2) 0.0532(9) Uani 1 1 d . . .
H40 H 0.8344 0.8865 0.1831 0.064 Uiso 1 1 calc R . .
C41 C 1.0816(4) 1.0233(3) 0.2032(3) 0.0657(12) Uani 1 1 d . . .
H41 H 1.1554 1.0429 0.1892 0.079 Uiso 1 1 calc R . .
C42 C 1.0438(5) 1.0730(4) 0.2678(3) 0.0808(15) Uani 1 1 d . . .
H42 H 1.0857 1.1337 0.3086 0.097 Uiso 1 1 calc R . .
C43 C 0.8529(6) 1.0426(6) 0.3207(3) 0.127(3) Uani 1 1 d . . .
H43A H 0.7655 1.0124 0.2939 0.191 Uiso 1 1 calc R . .
H43B H 0.8647 1.1111 0.3465 0.191 Uiso 1 1 calc R . .
H43C H 0.8769 1.0210 0.3605 0.191 Uiso 1 1 calc R . .
C44 C 1.1913(3) 0.8265(2) 0.1750(2) 0.0393(7) Uani 1 1 d . . .
H44A H 1.1800 0.8745 0.2240 0.059 Uiso 1 1 calc R . .
H44B H 1.2146 0.8557 0.1412 0.059 Uiso 1 1 calc R . .
H44C H 1.2570 0.7980 0.1873 0.059 Uiso 1 1 calc R . .
C45 C 1.1493(3) 0.6433(2) 0.18534(18) 0.0322(7) Uani 1 1 d . . .
H45A H 1.1818 0.5935 0.1481 0.039 Uiso 1 1 calc R . .
H45B H 1.2186 0.7005 0.2129 0.039 Uiso 1 1 calc R . .
C46 C 1.1145(2) 0.6118(2) 0.24690(16) 0.0302(6) Uani 1 1 d . . .
C47 C 1.1438(2) 0.5312(2) 0.24808(17) 0.0304(6) Uani 1 1 d . . .
C48 C 1.1221(3) 0.5093(2) 0.31042(18) 0.0327(7) Uani 1 1 d . . .
C49 C 1.0699(3) 0.5658(2) 0.36993(17) 0.0323(7) Uani 1 1 d . . .
C50 C 1.0335(3) 0.6427(2) 0.36495(16) 0.0299(6) Uani 1 1 d . . .
C51 C 1.0616(2) 0.6688(2) 0.30637(16) 0.0299(6) Uani 1 1 d . . .
C52 C 1.0421(3) 0.7608(2) 0.31020(19) 0.0367(7) Uani 1 1 d . . .
H52A H 1.1079 0.7887 0.2918 0.055 Uiso 1 1 calc R . .
H52B H 1.0444 0.8040 0.3648 0.055 Uiso 1 1 calc R . .
H52C H 0.9614 0.7498 0.2765 0.055 Uiso 1 1 calc R . .
C53 C 1.2009(3) 0.4677(2) 0.18622(18) 0.0348(7) Uani 1 1 d . . .
H53A H 1.1351 0.4211 0.1411 0.052 Uiso 1 1 calc R . .
H53B H 1.2490 0.4354 0.2087 0.052 Uiso 1 1 calc R . .
H53C H 1.2556 0.5056 0.1687 0.052 Uiso 1 1 calc R . .
C54 C 1.1584(3) 0.4245(2) 0.3136(2) 0.0381(7) Uani 1 1 d . . .
H54A H 1.1106 0.4037 0.3458 0.046 Uiso 1 1 calc R . .
H54B H 1.1379 0.3723 0.2596 0.046 Uiso 1 1 calc R . .
C55 C 1.3700(3) 0.5338(2) 0.39746(18) 0.0382(7) Uani 1 1 d . . .
H55 H 1.3482 0.5925 0.4142 0.046 Uiso 1 1 calc R . .
C56 C 1.4825(3) 0.5204(2) 0.41784(18) 0.0382(7) Uani 1 1 d . . .
H56 H 1.5550 0.5677 0.4514 0.046 Uiso 1 1 calc R . .
C57 C 1.3571(3) 0.3809(2) 0.33840(18) 0.0355(7) Uani 1 1 d . . .
H57 H 1.3260 0.3149 0.3071 0.043 Uiso 1 1 calc R . .
C58 C 1.5720(4) 0.3777(3) 0.3873(2) 0.0503(9) Uani 1 1 d . . .
H58A H 1.5612 0.3509 0.4245 0.075 Uiso 1 1 calc R . .
H58B H 1.6524 0.4237 0.4066 0.075 Uiso 1 1 calc R . .
H58C H 1.5690 0.3273 0.3355 0.075 Uiso 1 1 calc R . .
C59 C 1.0551(3) 0.5443(3) 0.4387(2) 0.0462(9) Uani 1 1 d . . .
H59A H 1.0706 0.6034 0.4868 0.069 Uiso 1 1 calc R . .
H59B H 1.1145 0.5084 0.4455 0.069 Uiso 1 1 calc R . .
H59C H 0.9706 0.5072 0.4283 0.069 Uiso 1 1 calc R . .
C60 C 0.9675(3) 0.7002(2) 0.42541(17) 0.0328(7) Uani 1 1 d . . .
H60A H 0.9529 0.6691 0.4598 0.039 Uiso 1 1 calc R . .
H60B H 1.0245 0.7630 0.4590 0.039 Uiso 1 1 calc R . .
C2S C 1.7440(9) 0.2344(7) 0.2666(5) 0.085(3) Uani 0.664(8) 1 d P B 1
C3S C 1.8550(8) 0.3010(7) 0.3112(7) 0.107(4) Uani 0.664(8) 1 d P B 1
H3S1 H 1.8850 0.3340 0.2813 0.161 Uiso 0.664(8) 1 calc PR B 1
H3S2 H 1.9169 0.2693 0.3229 0.161 Uiso 0.664(8) 1 calc PR B 1
H3S3 H 1.8413 0.3465 0.3606 0.161 Uiso 0.664(8) 1 calc PR B 1
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'
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
C11 N1 C13 108.4(3) . . ?
C11 N1 C14 125.8(3) . . ?
C13 N1 C14 125.8(3) . . ?
C11 N2 C12 108.3(3) . . ?
C11 N2 C10 126.6(3) . . ?
C12 N2 C10 125.1(3) . . ?
C40 N3 C42 108.6(4) . . ?
C40 N3 C43 125.2(5) . . ?
C42 N3 C43 126.2(5) . . ?
C40 N4 C41 108.1(4) . . ?
C40 N4 C39 126.5(3) . . ?
C41 N4 C39 125.4(3) . . ?
C57 N5 C56 109.5(3) . . ?
C57 N5 C58 124.9(3) . . ?
C56 N5 C58 125.6(3) . . ?
C57 N6 C55 108.7(3) . . ?
C57 N6 C54 123.7(3) . . ?
C55 N6 C54 127.4(3) . . ?
C28 N7 C26 108.7(5) . . ?
C28 N7 C29 126.8(6) . . ?
C26 N7 C29 124.5(7) . . ?
C26 N8 C27 106.5(4) . . ?
C26 N8 C25 122.5(4) . . ?
C27 N8 C25 130.6(4) . . ?
O1 N9 O3 119.2(5) . . ?
O1 N9 O2 121.2(4) . . ?
O3 N9 O2 119.5(4) . . ?
O4 N10 O6 119.9(3) . . ?
O4 N10 O5 121.8(4) . . ?
O6 N10 O5 118.2(3) . . ?
O9 N11 O8 120.5(4) . . ?
O9 N11 O7 120.6(4) . . ?
O8 N11 O7 118.8(4) . . ?
O10 N12 O11' 75.9(14) . . ?
O10 N12 O12' 157.5(15) . . ?
O11' N12 O12' 125.0(12) . . ?
O10 N12 O11 127.7(19) . . ?
O11' N12 O11 54.8(16) . . ?
O12' N12 O11 70.7(16) . . ?
O10 N12 O12 132.1(18) . . ?
O11' N12 O12 140.6(14) . . ?
O12' N12 O12 37.5(12) . . ?
O11 N12 O12 99.3(15) . . ?
O10 N12 O10' 46.9(11) . . ?
O11' N12 O10' 122.8(13) . . ?
O12' N12 O10' 111.7(9) . . ?
O11 N12 O10' 164.5(10) . . ?
O12 N12 O10' 90.0(11) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 C10 119.8(3) . . ?
C6 C1 C10 119.5(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C8 120.7(3) . . ?
C1 C2 C8 120.1(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C15 118.8(2) . . ?
C4 C3 C15 120.9(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C9 119.9(3) . . ?
C5 C4 C9 119.9(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C60 119.5(3) . . ?
C4 C5 C60 120.5(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 119.8(3) . . ?
N2 C10 C1 111.1(3) . . ?
N2 C11 N1 108.9(3) . . ?
C13 C12 N2 106.8(3) . . ?
C12 C13 N1 107.5(3) . . ?
C3 C15 C16 119.0(2) . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 C15 121.3(2) . . ?
C17 C16 C15 118.6(3) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 C23 119.7(2) . . ?
C16 C17 C23 120.2(2) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 C30 119.9(3) . . ?
C19 C18 C30 119.8(2) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 C24 120.6(3) . . ?
C18 C19 C24 120.3(3) . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 C25 119.6(3) . . ?
C21 C20 C25 119.3(3) . . ?
C16 C21 C20 119.4(3) . . ?
C16 C21 C22 123.3(3) . . ?
C20 C21 C22 117.3(3) . . ?
N8 C25 C20 109.5(3) . . ?
N8 C26 N7 109.0(6) . . ?
N8 C27 C28 110.1(5) . . ?
N7 C28 C27 105.7(5) . . ?
C31 C30 C18 117.7(2) . . ?
C32 C31 C36 119.3(3) . . ?
C32 C31 C30 120.6(2) . . ?
C36 C31 C30 120.0(3) . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 C38 121.7(3) . . ?
C33 C32 C38 119.1(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C39 118.5(3) . . ?
C32 C33 C39 120.4(3) . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 C44 122.5(3) . . ?
C33 C34 C44 118.1(3) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 C45 120.7(3) . . ?
C36 C35 C45 119.7(3) . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 C37 118.8(3) . . ?
C31 C36 C37 120.0(3) . . ?
N4 C39 C33 110.9(2) . . ?
N3 C40 N4 109.0(4) . . ?
C42 C41 N4 108.1(4) . . ?
C41 C42 N3 106.2(4) . . ?
C46 C45 C35 119.1(2) . . ?
C47 C46 C51 120.0(3) . . ?
C47 C46 C45 120.2(3) . . ?
C51 C46 C45 119.6(3) . . ?
C46 C47 C48 118.9(3) . . ?
C46 C47 C53 122.4(3) . . ?
C48 C47 C53 118.7(3) . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 C54 119.7(3) . . ?
C47 C48 C54 118.9(3) . . ?
C50 C49 C48 119.0(3) . . ?
C50 C49 C59 120.7(3) . . ?
C48 C49 C59 120.3(3) . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 C60 119.6(2) . . ?
C51 C50 C60 120.2(3) . . ?
C50 C51 C46 120.3(3) . . ?
C50 C51 C52 119.5(3) . . ?
C46 C51 C52 120.2(3) . . ?
N6 C54 C48 111.0(3) . . ?
C56 C55 N6 107.3(3) . . ?
C55 C56 N5 106.8(3) . . ?
N5 C57 N6 107.7(3) . . ?
C5 C60 C50 117.5(2) . . ?
N1S C2S C3S 178.1(11) . . ?
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 N9 1.160(5) . ?
O2 N9 1.270(5) . ?
O3 N9 1.249(5) . ?
O4 N10 1.239(4) . ?
O5 N10 1.245(4) . ?
O6 N10 1.240(4) . ?
O7 N11 1.247(5) . ?
O8 N11 1.216(4) . ?
O9 N11 1.205(5) . ?
O10 N12 0.977(13) . ?
O11 N12 1.23(3) . ?
O12 N12 1.35(2) . ?
O10' N12 1.412(12) . ?
O11' N12 1.187(11) . ?
O12' N12 1.191(8) . ?
N1 C11 1.332(4) . ?
N1 C13 1.371(4) . ?
N1 C14 1.465(5) . ?
N2 C11 1.330(4) . ?
N2 C12 1.382(4) . ?
N2 C10 1.483(4) . ?
N3 C40 1.314(5) . ?
N3 C42 1.401(7) . ?
N3 C43 1.461(7) . ?
N4 C40 1.333(5) . ?
N4 C41 1.376(5) . ?
N4 C39 1.460(4) . ?
N5 C57 1.327(4) . ?
N5 C56 1.378(4) . ?
N5 C58 1.473(4) . ?
N6 C57 1.344(4) . ?
N6 C55 1.376(4) . ?
N6 C54 1.480(4) . ?
N7 C28 1.321(8) . ?
N7 C26 1.342(7) . ?
N7 C29 1.472(7) . ?
N8 C26 1.308(6) . ?
N8 C27 1.331(6) . ?
N8 C25 1.457(4) . ?
N1S C2S 1.155(11) . ?
C1 C2 1.402(4) . ?
C1 C6 1.412(4) . ?
C1 C10 1.523(4) . ?
C2 C3 1.401(4) . ?
C2 C8 1.515(4) . ?
C3 C4 1.405(4) . ?
C3 C15 1.528(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.502(4) . ?
C5 C6 1.394(4) . ?
C5 C60 1.521(4) . ?
C6 C7 1.523(5) . ?
C12 C13 1.353(5) . ?
C15 C16 1.531(4) . ?
C16 C21 1.390(4) . ?
C16 C17 1.414(4) . ?
C17 C18 1.400(4) . ?
C17 C23 1.506(4) . ?
C18 C19 1.401(4) . ?
C18 C30 1.534(4) . ?
C19 C20 1.400(4) . ?
C19 C24 1.515(4) . ?
C20 C21 1.412(4) . ?
C20 C25 1.586(4) . ?
C21 C22 1.518(4) . ?
C27 C28 1.342(6) . ?
C30 C31 1.523(4) . ?
C31 C32 1.405(4) . ?
C31 C36 1.408(4) . ?
C32 C33 1.411(4) . ?
C32 C38 1.513(4) . ?
C33 C34 1.412(4) . ?
C33 C39 1.527(4) . ?
C34 C35 1.394(4) . ?
C34 C44 1.521(4) . ?
C35 C36 1.406(4) . ?
C35 C45 1.532(4) . ?
C36 C37 1.509(4) . ?
C41 C42 1.337(7) . ?
C45 C46 1.529(4) . ?
C46 C47 1.397(4) . ?
C46 C51 1.413(4) . ?
C47 C48 1.413(4) . ?
C47 C53 1.511(4) . ?
C48 C49 1.405(4) . ?
C48 C54 1.505(4) . ?
C49 C50 1.399(4) . ?
C49 C59 1.512(4) . ?
C50 C51 1.402(4) . ?
C50 C60 1.524(4) . ?
C51 C52 1.504(4) . ?
C55 C56 1.350(4) . ?
C2S C3S 1.394(13) . ?
