#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023513.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_4023513
loop_
_publ_author_name
'Hyuma Masu'
'Kosuke Katagiri'
'Takako Kato'
'Hiroyuki Kagechika'
'Masahide Tominaga'
'Isao Azumaya'
_publ_contact_author_address
;Faculty of Pharmaceutical Sciences at Kagawa Campus,
Tokushima Bunri University,
1314-1 Shido, Sanuki, Kagawa,
769-2193, JAPAN
;
_publ_contact_author_email       azumayai@kph.bunri-u.ac.jp
_publ_contact_author_fax         +81-87-894-0181
_publ_contact_author_name        'Isao Azumaya'
_publ_contact_author_phone       +81-87-894-5111x6308
_publ_section_title
;
 Chiral Spherical Molecule Constructed from Aromatic Amides: Facile
 Synthesis and Highly Ordered Network Structure in the Crystal
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5143
_journal_page_last               5146
_journal_paper_doi               10.1021/jo800585h
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C42 H42 N6 O6, 1.5(H2 O)'
_chemical_formula_sum            'C42 H45 N6 O7.5'
_chemical_formula_weight         753.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5968(13)
_cell_length_b                   17.3664(16)
_cell_length_c                   15.3345(14)
_cell_measurement_reflns_used    3546
_cell_measurement_temperature    120
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.23
_cell_volume                     3885.7(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                5363
_reflns_number_total             8129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800585h-File004.cif
_cod_data_source_block           a0802271mas(compound_(+)_1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21'
_cod_original_formula_sum        'C42 H45 N6 O7.50'
_cod_database_code               4023513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.8635(3) 1.1032(2) 0.8998(3) 0.0296(10) Uani 1 1 d . . .
C2 C 0.9327(3) 1.1051(3) 0.9635(3) 0.0306(10) Uani 1 1 d . . .
H2 H 0.9179 1.1131 1.0227 0.037 Uiso 1 1 calc R . .
C3 C 1.0235(3) 1.0955(2) 0.9415(3) 0.0279(9) Uani 1 1 d . . .
C4 C 1.0446(3) 1.0828(2) 0.8543(3) 0.0327(10) Uani 1 1 d . . .
H4 H 1.1066 1.0765 0.8384 0.039 Uiso 1 1 calc R . .
C5 C 0.9751(3) 1.0795(2) 0.7911(3) 0.0320(10) Uani 1 1 d . . .
C6 C 0.8852(3) 1.0906(2) 0.8133(3) 0.0331(10) Uani 1 1 d . . .
H6 H 0.8380 1.0896 0.7694 0.040 Uiso 1 1 calc R . .
C7 C 0.7678(3) 1.1233(3) 0.9259(3) 0.0325(10) Uani 1 1 d . . .
C8 C 0.6485(3) 1.0979(3) 1.0313(3) 0.0436(12) Uani 1 1 d . . .
H8A H 0.6492 1.1546 1.0375 0.052 Uiso 1 1 calc R . .
H8B H 0.6513 1.0754 1.0906 0.052 Uiso 1 1 calc R . .
C9 C 0.5603(3) 1.0742(4) 0.9870(4) 0.0561(14) Uani 1 1 d . . .
H9A H 0.5584 1.0938 0.9270 0.084 Uiso 1 1 calc R . .
H9B H 0.5088 1.0955 1.0188 0.084 Uiso 1 1 calc R . .
H9C H 0.5561 1.0179 0.9862 0.084 Uiso 1 1 calc R . .
C10 C 1.0977(3) 1.1060(3) 1.0105(3) 0.0300(10) Uani 1 1 d . . .
C11 C 1.1973(3) 1.0497(3) 1.1239(3) 0.0409(12) Uani 1 1 d . . .
H11A H 1.2045 1.1048 1.1388 0.049 Uiso 1 1 calc R . .
H11B H 1.1738 1.0229 1.1757 0.049 Uiso 1 1 calc R . .
C12 C 1.2862(4) 1.0182(6) 1.1040(4) 0.097(3) Uani 1 1 d . . .
H12A H 1.2793 0.9642 1.0864 0.145 Uiso 1 1 calc R . .
H12B H 1.3269 1.0215 1.1558 0.145 Uiso 1 1 calc R . .
H12C H 1.3126 1.0477 1.0562 0.145 Uiso 1 1 calc R . .
C13 C 0.9958(3) 1.0722(3) 0.6963(3) 0.0352(11) Uani 1 1 d . . .
C14 C 0.9909(3) 0.9943(3) 0.5634(3) 0.0409(12) Uani 1 1 d . . .
H14A H 0.9866 1.0457 0.5357 0.049 Uiso 1 1 calc R . .
H14B H 0.9402 0.9624 0.5389 0.049 Uiso 1 1 calc R . .
C15 C 1.0798(3) 0.9583(4) 0.5411(3) 0.0621(17) Uani 1 1 d . . .
H15A H 1.1304 0.9903 0.5639 0.093 Uiso 1 1 calc R . .
H15B H 1.0836 0.9541 0.4776 0.093 Uiso 1 1 calc R . .
H15C H 1.0840 0.9069 0.5672 0.093 Uiso 1 1 calc R . .
C16 C 0.7472(3) 0.9921(2) 0.9801(3) 0.0291(10) Uani 1 1 d . . .
C17 C 0.7851(3) 0.9530(3) 1.0515(2) 0.0272(9) Uani 1 1 d . . .
H17 H 0.8033 0.9801 1.1030 0.033 Uiso 1 1 calc R . .
C18 C 0.7958(3) 0.8734(3) 1.0461(3) 0.0296(10) Uani 1 1 d . . .
C19 C 0.7665(3) 0.8326(3) 0.9721(2) 0.0293(10) Uani 1 1 d . . .
H19 H 0.7718 0.7781 0.9700 0.035 Uiso 1 1 calc R . .
C20 C 0.7296(3) 0.8731(3) 0.9014(2) 0.0288(10) Uani 1 1 d . . .
C21 C 0.7205(3) 0.9528(3) 0.9049(3) 0.0304(10) Uani 1 1 d . . .
H21 H 0.6961 0.9802 0.8559 0.036 Uiso 1 1 calc R . .
C22 C 0.8352(3) 0.8283(3) 1.1224(3) 0.0326(10) Uani 1 1 d . . .
C23 C 0.9689(4) 0.7891(3) 1.2105(3) 0.0463(13) Uani 1 1 d . . .
H23A H 0.9803 0.7365 1.1885 0.056 Uiso 1 1 calc R . .
H23B H 0.9244 0.7849 1.2578 0.056 Uiso 1 1 calc R . .
C24 C 1.0559(4) 0.8201(5) 1.2478(5) 0.098(3) Uani 1 1 d . . .
H24A H 1.1016 0.8226 1.2023 0.147 Uiso 1 1 calc R . .
H24B H 1.0783 0.7864 1.2950 0.147 Uiso 1 1 calc R . .
H24C H 1.0455 0.8719 1.2709 0.147 Uiso 1 1 calc R . .
C25 C 1.0908(3) 0.9671(2) 1.0340(3) 0.0317(10) Uani 1 1 d . . .
C26 C 1.1249(3) 0.9205(3) 0.9690(3) 0.0336(10) Uani 1 1 d . . .
H26 H 1.1735 0.9382 0.9342 0.040 Uiso 1 1 calc R . .
C27 C 1.0875(3) 0.8478(3) 0.9550(2) 0.0292(10) Uani 1 1 d . . .
C28 C 1.0184(3) 0.8217(3) 1.0089(3) 0.0299(10) Uani 1 1 d . . .
H28 H 0.9918 0.7724 0.9990 0.036 Uiso 1 1 calc R . .
C29 C 0.9884(3) 0.8669(3) 1.0767(3) 0.0302(10) Uani 1 1 d . . .
C30 C 1.0242(3) 0.9405(3) 1.0890(3) 0.0320(10) Uani 1 1 d . . .
H30 H 1.0032 0.9723 1.1348 0.038 Uiso 1 1 calc R . .
C31 C 1.1270(3) 0.7934(3) 0.8911(3) 0.0380(11) Uani 1 1 d . . .
C32 C 1.1008(3) 0.7092(3) 0.7636(3) 0.0469(13) Uani 1 1 d . . .
H32A H 1.1571 0.6849 0.7883 0.056 Uiso 1 1 calc R . .
H32B H 1.1154 0.7310 0.7060 0.056 Uiso 1 1 calc R . .
C33 C 1.0272(4) 0.6483(3) 0.7516(3) 0.0535(14) Uani 1 1 d . . .
H33A H 1.0093 0.6293 0.8088 0.080 Uiso 1 1 calc R . .
H33B H 1.0511 0.6055 0.7173 0.080 Uiso 1 1 calc R . .
H33C H 0.9738 0.6707 0.7210 0.080 Uiso 1 1 calc R . .
C34 C 0.9557(3) 0.9355(3) 0.7070(3) 0.0310(10) Uani 1 1 d . . .
C35 C 0.8653(3) 0.9135(3) 0.7106(3) 0.0307(10) Uani 1 1 d . . .
H35 H 0.8190 0.9435 0.6821 0.037 Uiso 1 1 calc R . .
C36 C 0.8416(3) 0.8472(3) 0.7559(2) 0.0275(10) Uani 1 1 d . . .
C37 C 0.9084(3) 0.8021(3) 0.7965(2) 0.0309(10) Uani 1 1 d . . .
H37 H 0.8920 0.7577 0.8287 0.037 Uiso 1 1 calc R . .
C38 C 1.0003(3) 0.8230(3) 0.7895(3) 0.0320(10) Uani 1 1 d . . .
C39 C 1.0242(3) 0.8898(3) 0.7455(3) 0.0329(10) Uani 1 1 d . . .
H39 H 1.0868 0.9042 0.7417 0.040 Uiso 1 1 calc R . .
C40 C 0.7438(3) 0.8217(3) 0.7535(3) 0.0324(10) Uani 1 1 d . . .
C41 C 0.5996(3) 0.8048(3) 0.8259(3) 0.0446(13) Uani 1 1 d . . .
H41A H 0.5706 0.8139 0.7677 0.053 Uiso 1 1 calc R . .
H41B H 0.5652 0.8345 0.8692 0.053 Uiso 1 1 calc R . .
C42 C 0.5942(4) 0.7202(4) 0.8475(4) 0.0689(18) Uani 1 1 d . . .
H42A H 0.6228 0.6902 0.8014 0.103 Uiso 1 1 calc R . .
H42B H 0.5298 0.7050 0.8517 0.103 Uiso 1 1 calc R . .
H42C H 0.6265 0.7104 0.9033 0.103 Uiso 1 1 calc R . .
C43 C 0.2966(3) 0.3639(3) 0.5973(3) 0.0381(11) Uani 1 1 d . . .
C44 C 0.3363(3) 0.3662(3) 0.6804(3) 0.0351(11) Uani 1 1 d . . .
H44 H 0.2984 0.3654 0.7298 0.042 Uiso 1 1 calc R . .
C45 C 0.4307(3) 0.3698(3) 0.6920(3) 0.0340(10) Uani 1 1 d . . .
C46 C 0.4852(3) 0.3739(3) 0.6184(3) 0.0383(11) Uani 1 1 d . . .
H46 H 0.5500 0.3760 0.6256 0.046 Uiso 1 1 calc R . .
C47 C 0.4456(4) 0.3750(3) 0.5346(3) 0.0417(12) Uani 1 1 d . . .
C48 C 0.3524(4) 0.3697(3) 0.5242(3) 0.0458(13) Uani 1 1 d . . .
H48 H 0.3252 0.3699 0.4672 0.055 Uiso 1 1 calc R . .
C49 C 0.1947(4) 0.3605(3) 0.5842(3) 0.0430(12) Uani 1 1 d . . .
C50 C 0.0594(3) 0.2824(3) 0.5452(3) 0.0448(12) Uani 1 1 d . . .
H50A H 0.0293 0.3327 0.5547 0.054 Uiso 1 1 calc R . .
H50B H 0.0354 0.2454 0.5881 0.054 Uiso 1 1 calc R . .
C51 C 0.0356(4) 0.2545(4) 0.4546(3) 0.0570(15) Uani 1 1 d . . .
H51A H 0.0630 0.2889 0.4119 0.086 Uiso 1 1 calc R . .
H51B H -0.0311 0.2542 0.4457 0.086 Uiso 1 1 calc R . .
H51C H 0.0595 0.2022 0.4471 0.086 Uiso 1 1 calc R . .
C52 C 0.4721(3) 0.3761(3) 0.7807(3) 0.0352(11) Uani 1 1 d . . .
C53 C 0.5767(3) 0.3227(3) 0.8930(3) 0.0451(12) Uani 1 1 d . . .
H53A H 0.5966 0.3767 0.9016 0.054 Uiso 1 1 calc R . .
H53B H 0.6322 0.2901 0.8914 0.054 Uiso 1 1 calc R . .
C54 C 0.5206(4) 0.2988(4) 0.9677(3) 0.0613(16) Uani 1 1 d . . .
H54A H 0.4646 0.3299 0.9685 0.092 Uiso 1 1 calc R . .
H54B H 0.5558 0.3064 1.0223 0.092 Uiso 1 1 calc R . .
H54C H 0.5043 0.2443 0.9615 0.092 Uiso 1 1 calc R . .
C55 C 0.5036(4) 0.3925(3) 0.4566(3) 0.0555(15) Uani 1 1 d . . .
C56 C 0.6155(3) 0.3574(3) 0.3518(3) 0.0503(14) Uani 1 1 d . . .
H56A H 0.5952 0.3233 0.3033 0.060 Uiso 1 1 calc R . .
H56B H 0.6044 0.4113 0.3333 0.060 Uiso 1 1 calc R . .
C57 C 0.7134(4) 0.3465(4) 0.3686(4) 0.0675(17) Uani 1 1 d . . .
H57A H 0.7328 0.3763 0.4201 0.101 Uiso 1 1 calc R . .
H57B H 0.7472 0.3640 0.3180 0.101 Uiso 1 1 calc R . .
H57C H 0.7260 0.2918 0.3790 0.101 Uiso 1 1 calc R . .
C58 C 0.2128(3) 0.2209(3) 0.5621(3) 0.0346(11) Uani 1 1 d . . .
C59 C 0.2258(3) 0.1817(3) 0.6415(3) 0.0321(10) Uani 1 1 d . . .
H59 H 0.2036 0.2027 0.6941 0.039 Uiso 1 1 calc R . .
C60 C 0.2717(3) 0.1117(3) 0.6417(2) 0.0297(10) Uani 1 1 d . . .
C61 C 0.3050(3) 0.0809(3) 0.5654(3) 0.0362(11) Uani 1 1 d . . .
H61 H 0.3361 0.0328 0.5659 0.043 Uiso 1 1 calc R . .
C62 C 0.2919(3) 0.1224(3) 0.4877(3) 0.0371(11) Uani 1 1 d . . .
C63 C 0.2461(3) 0.1913(3) 0.4857(3) 0.0373(11) Uani 1 1 d . . .
H63 H 0.2373 0.2184 0.4323 0.045 Uiso 1 1 calc R . .
C64 C 0.2753(3) 0.0658(3) 0.7251(2) 0.0280(9) Uani 1 1 d . . .
C65 C 0.3444(3) 0.0432(3) 0.8683(3) 0.0377(11) Uani 1 1 d . . .
H65A H 0.2805 0.0404 0.8881 0.045 Uiso 1 1 calc R . .
H65B H 0.3796 0.0756 0.9104 0.045 Uiso 1 1 calc R . .
C66 C 0.3847(4) -0.0368(3) 0.8690(3) 0.0502(14) Uani 1 1 d . . .
H66A H 0.3456 -0.0710 0.8334 0.075 Uiso 1 1 calc R . .
H66B H 0.3885 -0.0561 0.9290 0.075 Uiso 1 1 calc R . .
H66C H 0.4462 -0.0352 0.8450 0.075 Uiso 1 1 calc R . .
C67 C 0.5139(3) 0.2400(2) 0.7738(2) 0.0274(9) Uani 1 1 d . . .
C68 C 0.5850(3) 0.2044(2) 0.7314(2) 0.0266(9) Uani 1 1 d . . .
H68 H 0.6402 0.2317 0.7218 0.032 Uiso 1 1 calc R . .
C69 C 0.5756(3) 0.1286(2) 0.7029(2) 0.0260(9) Uani 1 1 d . . .
C70 C 0.4952(3) 0.0888(3) 0.7178(2) 0.0269(9) Uani 1 1 d . . .
H70 H 0.4887 0.0370 0.6987 0.032 Uiso 1 1 calc R . .
C71 C 0.4243(3) 0.1243(2) 0.7605(2) 0.0254(9) Uani 1 1 d . . .
C72 C 0.4334(3) 0.1999(3) 0.7881(3) 0.0297(10) Uani 1 1 d . . .
H72 H 0.3845 0.2243 0.8170 0.036 Uiso 1 1 calc R . .
C73 C 0.6540(3) 0.0883(3) 0.6615(2) 0.0274(9) Uani 1 1 d . . .
C74 C 0.7504(3) 0.0714(3) 0.5348(3) 0.0485(13) Uani 1 1 d . . .
H74A H 0.7248 0.0295 0.4978 0.058 Uiso 1 1 calc R . .
H74B H 0.7921 0.0478 0.5792 0.058 Uiso 1 1 calc R . .
C75 C 0.8046(4) 0.1245(4) 0.4791(4) 0.0689(18) Uani 1 1 d . . .
H75A H 0.7645 0.1461 0.4330 0.103 Uiso 1 1 calc R . .
H75B H 0.8546 0.0959 0.4528 0.103 Uiso 1 1 calc R . .
H75C H 0.8301 0.1664 0.5152 0.103 Uiso 1 1 calc R . .
C76 C 0.5512(3) 0.2608(3) 0.4522(3) 0.0383(12) Uani 1 1 d . . .
C77 C 0.4819(3) 0.2186(3) 0.4137(3) 0.0390(12) Uani 1 1 d . . .
H77 H 0.4380 0.2433 0.3763 0.047 Uiso 1 1 calc R . .
C78 C 0.4753(3) 0.1398(3) 0.4292(3) 0.0365(11) Uani 1 1 d . . .
C79 C 0.5398(3) 0.1048(3) 0.4838(3) 0.0355(11) Uani 1 1 d . . .
H79 H 0.5373 0.0509 0.4935 0.043 Uiso 1 1 calc R . .
C80 C 0.6080(3) 0.1483(3) 0.5242(3) 0.0356(11) Uani 1 1 d . . .
C81 C 0.6136(3) 0.2260(3) 0.5075(3) 0.0374(11) Uani 1 1 d . . .
H81 H 0.6611 0.2557 0.5345 0.045 Uiso 1 1 calc R . .
C82 C 0.4068(3) 0.0923(3) 0.3791(3) 0.0388(11) Uani 1 1 d . . .
C83 C 0.2510(4) 0.0481(5) 0.3540(4) 0.075(2) Uani 1 1 d . . .
H83A H 0.1896 0.0656 0.3714 0.090 Uiso 1 1 calc R . .
H83B H 0.2584 0.0627 0.2922 0.090 Uiso 1 1 calc R . .
C84 C 0.2552(5) -0.0329(6) 0.3610(5) 0.102(3) Uani 1 1 d . . .
H84A H 0.2577 -0.0476 0.4227 0.153 Uiso 1 1 calc R . .
H84B H 0.3102 -0.0518 0.3326 0.153 Uiso 1 1 calc R . .
H84C H 0.2006 -0.0555 0.3325 0.153 Uiso 1 1 calc R . .
N1 N 0.7304(2) 1.0740(2) 0.9847(2) 0.0313(8) Uani 1 1 d . . .
N2 N 1.1295(3) 1.0421(2) 1.0510(2) 0.0367(9) Uani 1 1 d . . .
N3 N 0.9796(2) 1.0028(2) 0.6587(2) 0.0322(9) Uani 1 1 d . . .
N4 N 0.9270(2) 0.8352(2) 1.1389(2) 0.0315(8) Uani 1 1 d . . .
N5 N 1.0718(2) 0.7729(2) 0.8227(2) 0.0363(9) Uani 1 1 d . . .
N6 N 0.6952(2) 0.8318(2) 0.8260(2) 0.0282(8) Uani 1 1 d . . .
N7 N 0.1593(3) 0.2910(2) 0.5602(2) 0.0377(9) Uani 1 1 d . . .
N8 N 0.5253(2) 0.3162(2) 0.8084(2) 0.0334(9) Uani 1 1 d . . .
N9 N 0.5601(3) 0.3408(2) 0.4292(2) 0.0438(10) Uani 1 1 d . . .
N10 N 0.3446(2) 0.0805(2) 0.7821(2) 0.0277(8) Uani 1 1 d . . .
N11 N 0.6742(2) 0.1099(2) 0.5797(2) 0.0363(9) Uani 1 1 d . . .
N12 N 0.3203(3) 0.0882(3) 0.4072(2) 0.0506(12) Uani 1 1 d . . .
O1 O 0.7308(2) 1.1825(2) 0.9008(2) 0.0460(8) Uani 1 1 d . . .
O2 O 1.1262(2) 1.17055(19) 1.0291(2) 0.0502(9) Uani 1 1 d . . .
O3 O 1.0228(3) 1.1274(2) 0.6550(2) 0.0539(9) Uani 1 1 d . . .
O4 O 0.7852(2) 0.7879(2) 1.16738(19) 0.0446(8) Uani 1 1 d . . .
O5 O 1.2046(3) 0.7663(3) 0.9038(2) 0.0647(11) Uani 1 1 d . . .
O6 O 0.7100(2) 0.7923(2) 0.6873(2) 0.0473(9) Uani 1 1 d . . .
O7 O 0.1479(3) 0.4177(2) 0.5955(3) 0.0640(11) Uani 1 1 d . . .
O8 O 0.4608(2) 0.43354(19) 0.8264(2) 0.0466(8) Uani 1 1 d . . .
O9 O 0.4946(6) 0.4534(3) 0.4187(4) 0.153(3) Uani 1 1 d U . .
O10 O 0.2149(2) 0.01848(19) 0.74038(19) 0.0414(8) Uani 1 1 d . . .
O11 O 0.6986(2) 0.0401(2) 0.70238(18) 0.0397(8) Uani 1 1 d . . .
O12 O 0.4285(3) 0.0577(2) 0.3138(2) 0.0674(12) Uani 1 1 d . . .
O13 O 0.6108(3) 0.0645(2) 0.2531(2) 0.0584(10) Uani 1 1 d . . .
O14 O 0.8012(3) 0.0244(3) 0.2640(3) 0.0738(12) Uani 1 1 d . . .
O15 O 0.6428(3) 0.2256(3) 0.2040(3) 0.0922(15) Uani 1 1 d . . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C2 C1 C6 119.7(4) . . ?
C2 C1 C7 118.1(4) . . ?
C6 C1 C7 121.9(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 C10 119.2(4) . . ?
C4 C3 C10 121.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C13 118.1(4) . . ?
C4 C5 C13 121.2(4) . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 N1 123.6(4) . . ?
O1 C7 C1 121.2(4) . . ?
N1 C7 C1 114.9(4) . . ?
N1 C8 C9 113.8(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 N2 122.4(4) . . ?
O2 C10 C3 120.5(4) . . ?
N2 C10 C3 117.2(4) . . ?
C12 C11 N2 113.1(4) . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 N3 122.2(4) . . ?
O3 C13 C5 121.0(4) . . ?
N3 C13 C5 116.8(4) . . ?
N3 C14 C15 112.9(4) . . ?
N3 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.8(4) . . ?
C21 C16 N1 118.7(4) . . ?
C17 C16 N1 120.4(4) . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 C22 120.7(4) . . ?
C19 C18 C22 118.0(4) . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 N6 119.7(4) . . ?
C21 C20 N6 119.6(4) . . ?
C16 C21 C20 119.7(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O4 C22 N4 122.6(4) . . ?
O4 C22 C18 120.6(4) . . ?
N4 C22 C18 116.7(4) . . ?
N4 C23 C24 115.1(4) . . ?
N4 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N4 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.1(4) . . ?
C30 C25 N2 118.0(4) . . ?
C26 C25 N2 120.7(4) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 C31 121.3(4) . . ?
C28 C27 C31 118.9(4) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 N4 119.9(4) . . ?
C30 C29 N4 120.1(4) . . ?
C25 C30 C29 119.5(4) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
O5 C31 N5 123.0(4) . . ?
O5 C31 C27 120.5(4) . . ?
N5 C31 C27 116.3(4) . . ?
N5 C32 C33 112.2(4) . . ?
N5 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N5 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.1(4) . . ?
C35 C34 N3 119.6(4) . . ?
C39 C34 N3 120.1(4) . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 C40 120.2(4) . . ?
C35 C36 C40 118.8(4) . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 N5 119.0(4) . . ?
C37 C38 N5 120.3(4) . . ?
C38 C39 C34 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
O6 C40 N6 121.8(4) . . ?
O6 C40 C36 120.4(4) . . ?
N6 C40 C36 117.8(3) . . ?
N6 C41 C42 111.5(4) . . ?
N6 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
N6 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 119.6(5) . . ?
C44 C43 C49 120.8(4) . . ?
C48 C43 C49 119.4(4) . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 C52 120.1(4) . . ?
C46 C45 C52 120.7(4) . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 C55 119.7(5) . . ?
C46 C47 C55 120.3(5) . . ?
C47 C48 C43 120.5(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
O7 C49 N7 123.4(5) . . ?
O7 C49 C43 120.5(5) . . ?
N7 C49 C43 116.1(5) . . ?
N7 C50 C51 112.2(4) . . ?
N7 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
N7 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C52 N8 121.8(4) . . ?
O8 C52 C45 121.7(4) . . ?
N8 C52 C45 116.5(4) . . ?
N8 C53 C54 112.1(4) . . ?
N8 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
N8 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 N9 120.7(5) . . ?
O9 C55 C47 119.9(5) . . ?
N9 C55 C47 119.4(4) . . ?
C57 C56 N9 112.8(4) . . ?
C57 C56 H56A 109.0 . . ?
N9 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
N9 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 120.9(4) . . ?
C63 C58 N7 119.9(4) . . ?
C59 C58 N7 119.1(4) . . ?
C60 C59 C58 118.7(4) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C61 C60 C59 121.1(4) . . ?
C61 C60 C64 120.5(4) . . ?
C59 C60 C64 118.1(4) . . ?
C60 C61 C62 118.5(5) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C63 C62 C61 121.5(4) . . ?
C63 C62 N12 119.5(4) . . ?
C61 C62 N12 118.8(5) . . ?
C62 C63 C58 119.3(4) . . ?
C62 C63 H63 120.4 . . ?
C58 C63 H63 120.4 . . ?
O10 C64 N10 122.2(4) . . ?
O10 C64 C60 120.4(4) . . ?
N10 C64 C60 117.4(4) . . ?
N10 C65 C66 113.6(4) . . ?
N10 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
N10 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 119.9(4) . . ?
C68 C67 N8 120.3(4) . . ?
C72 C67 N8 119.7(4) . . ?
C67 C68 C69 120.0(4) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 119.8(4) . . ?
C70 C69 C73 119.8(4) . . ?
C68 C69 C73 120.3(4) . . ?
C71 C70 C69 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 120.0(4) . . ?
C70 C71 N10 119.6(4) . . ?
C72 C71 N10 120.2(4) . . ?
C71 C72 C67 120.1(4) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
O11 C73 N11 122.7(4) . . ?
O11 C73 C69 120.3(3) . . ?
N11 C73 C69 117.0(4) . . ?
N11 C74 C75 113.7(4) . . ?
N11 C74 H74A 108.8 . . ?
C75 C74 H74A 108.8 . . ?
N11 C74 H74B 108.8 . . ?
C75 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 120.1(4) . . ?
C81 C76 N9 121.0(5) . . ?
C77 C76 N9 118.8(4) . . ?
C76 C77 C78 120.5(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C79 C78 C77 119.0(5) . . ?
C79 C78 C82 120.3(4) . . ?
C77 C78 C82 120.3(4) . . ?
C80 C79 C78 120.1(4) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C81 C80 C79 119.8(4) . . ?
C81 C80 N11 121.6(5) . . ?
C79 C80 N11 118.5(4) . . ?
C76 C81 C80 120.5(5) . . ?
C76 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
O12 C82 N12 120.4(5) . . ?
O12 C82 C78 120.7(4) . . ?
N12 C82 C78 119.0(4) . . ?
C84 C83 N12 113.9(6) . . ?
C84 C83 H83A 108.8 . . ?
N12 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
N12 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C7 N1 C16 120.8(3) . . ?
C7 N1 C8 119.3(4) . . ?
C16 N1 C8 116.3(4) . . ?
C10 N2 C25 122.2(3) . . ?
C10 N2 C11 119.3(4) . . ?
C25 N2 C11 117.9(3) . . ?
C13 N3 C34 123.2(3) . . ?
C13 N3 C14 119.0(4) . . ?
C34 N3 C14 117.7(4) . . ?
C22 N4 C29 122.6(3) . . ?
C22 N4 C23 118.4(4) . . ?
C29 N4 C23 116.6(4) . . ?
C31 N5 C38 121.8(4) . . ?
C31 N5 C32 119.4(4) . . ?
C38 N5 C32 116.5(3) . . ?
C40 N6 C20 123.2(3) . . ?
C40 N6 C41 118.6(3) . . ?
C20 N6 C41 118.0(3) . . ?
C49 N7 C58 122.7(4) . . ?
C49 N7 C50 119.9(4) . . ?
C58 N7 C50 116.6(4) . . ?
C52 N8 C67 122.1(4) . . ?
C52 N8 C53 119.0(4) . . ?
C67 N8 C53 116.4(4) . . ?
C55 N9 C76 121.7(4) . . ?
C55 N9 C56 119.3(4) . . ?
C76 N9 C56 116.0(4) . . ?
C64 N10 C71 123.3(3) . . ?
C64 N10 C65 118.8(3) . . ?
C71 N10 C65 117.6(3) . . ?
C73 N11 C80 121.3(3) . . ?
C73 N11 C74 119.5(4) . . ?
C80 N11 C74 115.9(3) . . ?
C82 N12 C62 123.2(4) . . ?
C82 N12 C83 119.1(4) . . ?
C62 N12 C83 117.7(4) . . ?
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 C2 1.387(6) . ?
C1 C6 1.389(6) . ?
C1 C7 1.504(6) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(6) . ?
C3 C10 1.505(6) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 C13 1.499(6) . ?
C6 H6 0.9500 . ?
C7 O1 1.220(5) . ?
C7 N1 1.367(6) . ?
C8 N1 1.469(5) . ?
C8 C9 1.496(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O2 1.227(5) . ?
C10 N2 1.347(6) . ?
C11 C12 1.447(8) . ?
C11 N2 1.479(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O3 1.220(5) . ?
C13 N3 1.355(6) . ?
C14 N3 1.483(5) . ?
C14 C15 1.488(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.387(6) . ?
C16 C17 1.390(6) . ?
C16 N1 1.446(6) . ?
C17 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(6) . ?
C18 C22 1.507(6) . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(6) . ?
C20 N6 1.439(5) . ?
C21 H21 0.9500 . ?
C22 O4 1.237(5) . ?
C22 N4 1.363(6) . ?
C23 N4 1.477(6) . ?
C23 C24 1.479(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.383(6) . ?
C25 C26 1.387(6) . ?
C25 N2 1.441(6) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(6) . ?
C27 C31 1.489(6) . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 N4 1.435(5) . ?
C30 H30 0.9500 . ?
C31 O5 1.236(5) . ?
C31 N5 1.352(6) . ?
C32 N5 1.499(6) . ?
C32 C33 1.514(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.377(6) . ?
C34 C39 1.395(6) . ?
C34 N3 1.431(6) . ?
C35 C36 1.393(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C40 1.494(6) . ?
C37 C38 1.396(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(6) . ?
C38 N5 1.440(6) . ?
C39 H39 0.9500 . ?
C40 O6 1.228(5) . ?
C40 N6 1.347(5) . ?
C41 N6 1.471(6) . ?
C41 C42 1.508(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.386(6) . ?
C43 C48 1.407(7) . ?
C43 C49 1.496(7) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(6) . ?
C45 C52 1.477(6) . ?
C46 C47 1.394(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(7) . ?
C47 C55 1.515(7) . ?
C48 H48 0.9500 . ?
C49 O7 1.220(6) . ?
C49 N7 1.361(6) . ?
C50 N7 1.476(6) . ?
C50 C51 1.503(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O8 1.233(5) . ?
C52 N8 1.359(6) . ?
C53 N8 1.485(6) . ?
C53 C54 1.485(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O9 1.212(6) . ?
C55 N9 1.297(6) . ?
C56 C57 1.457(7) . ?
C56 N9 1.483(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.381(6) . ?
C58 C59 1.402(6) . ?
C58 N7 1.446(6) . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(6) . ?
C60 C64 1.507(6) . ?
C61 C62 1.402(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.371(7) . ?
C62 N12 1.440(6) . ?
C63 H63 0.9500 . ?
C64 O10 1.232(5) . ?
C64 N10 1.343(5) . ?
C65 N10 1.471(5) . ?
C65 C66 1.509(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.385(6) . ?
C67 C72 1.389(6) . ?
C67 N8 1.433(5) . ?
C68 C69 1.393(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(6) . ?
C69 C73 1.497(6) . ?
C70 C71 1.384(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(6) . ?
C71 N10 1.436(5) . ?
C72 H72 0.9500 . ?
C73 O11 1.224(5) . ?
C73 N11 1.350(5) . ?
C74 N11 1.483(5) . ?
C74 C75 1.498(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C81 1.368(6) . ?
C76 C77 1.369(7) . ?
C76 N9 1.439(6) . ?
C77 C78 1.393(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.384(6) . ?
C78 C82 1.492(7) . ?
C79 C80 1.382(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.376(7) . ?
C80 N11 1.434(6) . ?
C81 H81 0.9500 . ?
C82 O12 1.217(5) . ?
C82 N12 1.348(6) . ?
C83 C84 1.412(11) . ?
C83 N12 1.459(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.168 0.815 0.443 15.8 0.3
2 0.244 0.795 0.334 5.0 0.2
3 0.264 0.846 0.221 6.8 0.4
4 0.736 0.345 0.778 7.0 0.4
5 0.764 0.297 0.652 6.9 0.3
6 0.839 0.316 0.548 13.7 0.2
