#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:58:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178414 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023561.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_4023561
loop_
_publ_author_name
'Soumyadip Ghosh'
'Anxin Wu'
'James C. Fettinger'
'Peter Y. Zavalij'
'Lyle Isaacs'
_publ_section_title
;
 Self-Sorting Molecular Clips
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5915
_journal_page_last               5925
_journal_paper_doi               10.1021/jo8009424
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         '(C54 H56 N12 O16), 1.78(C2 H3 N)'
_chemical_formula_sum            'C57.56 H61.34 N13.78 O16'
_chemical_formula_weight         1202.18
_chemical_name_common            'Two intrpenetrating arcs'
_chemical_name_systematic
;
Two intrpenetrating arcs
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   58.514(9)
_cell_length_b                   14.196(2)
_cell_length_c                   32.059(5)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.1
_cell_volume                     24641(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      366,306
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0169128
_diffrn_orient_matrix_UB_12      -0.0096883
_diffrn_orient_matrix_UB_13      -0.0234700
_diffrn_orient_matrix_UB_21      0.0005390
_diffrn_orient_matrix_UB_22      -0.0676188
_diffrn_orient_matrix_UB_23      0.0090309
_diffrn_orient_matrix_UB_31      -0.0073880
_diffrn_orient_matrix_UB_32      0.0171124
_diffrn_orient_matrix_UB_33      0.0224380
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43060
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.37
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             10099
_exptl_crystal_id                'isaacs/Ghosh CC-Urea in CHCl3,C6H5CH3,CH3CN'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_platon_squeeze_details
; 
Heavily disordered acetonitrile solvent was removed using SQUEEZE
yielding 4x71.9/23 = 12.5 molecules per unit cell
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         15812
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.022P)²+99.2P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                11742
_reflns_number_total             15812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8009424-File007.cif
_cod_data_source_block           1472
_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      'C 2/c'
_cod_database_code               4023561
#BEGIN Tags that were not found in dictionaries:
_diffrn_detector_distance-ccd    4.950
_diffrn_measurement_frame_size-ccd 512
_diffrn_measurement_frame_time-ccd 38
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_measurement_total_frames-ccd 672
_diffrn_measurement_total_time-ccd 8.4
#END Tags that were not found in dictionaries
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'
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
C1A C 0.54777(8) 0.2758(3) 0.35240(17) 0.0691(14) Uani 1 1 d . . .
H1A H 0.5507 0.2192 0.3688 0.083 Uiso 1 1 calc R . .
C2A C 0.56723(8) 0.3221(4) 0.34686(18) 0.0692(14) Uani 1 1 d . . .
H2A H 0.5833 0.2975 0.3602 0.083 Uiso 1 1 calc R . .
C3A C 0.56335(9) 0.4029(4) 0.32237(17) 0.0727(14) Uani 1 1 d . . .
H3A H 0.5766 0.4338 0.3184 0.087 Uiso 1 1 calc R . .
C4A C 0.54004(10) 0.4386(4) 0.30360(19) 0.0927(19) Uani 1 1 d . . .
H4A H 0.5372 0.4943 0.2866 0.111 Uiso 1 1 calc R . .
C5A C 0.52063(9) 0.3935(4) 0.30945(18) 0.0810(16) Uani 1 1 d . . .
H5A H 0.5047 0.4189 0.2964 0.097 Uiso 1 1 calc R . .
C6A C 0.52430(7) 0.3115(3) 0.33422(14) 0.0548(11) Uani 1 1 d . . .
N7A N 0.50346(6) 0.2703(3) 0.33880(12) 0.0639(11) Uani 1 1 d . . .
H7A H 0.4891 0.2854 0.3185 0.077 Uiso 1 1 calc R . .
C8A C 0.50328(7) 0.2087(3) 0.37181(14) 0.0446(10) Uani 1 1 d . . .
O8A O 0.52163(5) 0.1709(2) 0.39862(10) 0.0595(8) Uani 1 1 d . . .
N9A N 0.48020(5) 0.1929(2) 0.37087(11) 0.0491(9) Uani 1 1 d . . .
H9A H 0.4677 0.2212 0.3507 0.059 Uiso 1 1 calc R . .
C10A C 0.47601(6) 0.1310(3) 0.40212(13) 0.0427(10) Uani 1 1 d . . .
C11A C 0.47603(7) 0.0347(3) 0.39511(14) 0.0507(10) Uani 1 1 d . . .
H11A H 0.4789 0.0120 0.3700 0.061 Uiso 1 1 calc R . .
C12A C 0.47192(7) -0.0284(3) 0.42422(14) 0.0512(11) Uani 1 1 d . . .
H12A H 0.4720 -0.0936 0.4190 0.061 Uiso 1 1 calc R . .
C13A C 0.46770(7) 0.0053(3) 0.46132(14) 0.0465(10) Uani 1 1 d . . .
C14A C 0.46766(6) 0.1018(3) 0.46912(13) 0.0419(9) Uani 1 1 d . . .
C15A C 0.47175(6) 0.1655(3) 0.43941(13) 0.0418(9) Uani 1 1 d . . .
O16A O 0.46390(5) -0.05213(18) 0.49239(10) 0.0581(8) Uani 1 1 d . . .
C17A C 0.46445(8) -0.1501(3) 0.48705(17) 0.0641(12) Uani 1 1 d . . .
H17A H 0.4506 -0.1691 0.4602 0.096 Uiso 1 1 calc R . .
H17B H 0.4634 -0.1812 0.5132 0.096 Uiso 1 1 calc R . .
H17C H 0.4798 -0.1678 0.4841 0.096 Uiso 1 1 calc R . .
C18A C 0.46389(7) 0.1347(3) 0.51115(14) 0.0503(10) Uani 1 1 d . . .
H18A H 0.4609 0.0794 0.5267 0.060 Uiso 1 1 calc R . .
H18B H 0.4792 0.1645 0.5315 0.060 Uiso 1 1 calc R . .
C19A C 0.47343(7) 0.2704(3) 0.44847(14) 0.0462(10) Uani 1 1 d . . .
H19A H 0.4880 0.2824 0.4759 0.055 Uiso 1 1 calc R . .
H19B H 0.4761 0.3021 0.4236 0.055 Uiso 1 1 calc R . .
N20A N 0.44359(6) 0.2007(2) 0.50263(11) 0.0445(8) Uani 1 1 d . . .
N21A N 0.45202(5) 0.3126(2) 0.45374(10) 0.0384(7) Uani 1 1 d . . .
C22A C 0.44618(7) 0.2980(3) 0.49308(13) 0.0400(9) Uani 1 1 d . . .
C23A C 0.46433(8) 0.3444(3) 0.53642(17) 0.0569(11) Uani 1 1 d . . .
O23A O 0.46261(7) 0.3342(3) 0.57208(11) 0.0821(10) Uani 1 1 d . . .
O24A O 0.48166(6) 0.3929(3) 0.52962(11) 0.0870(11) Uani 1 1 d . . .
C25A C 0.49993(12) 0.4351(6) 0.5708(2) 0.134(3) Uani 1 1 d . . .
H25A H 0.4933 0.4929 0.5787 0.161 Uiso 1 1 calc R . .
H25B H 0.5040 0.3910 0.5961 0.161 Uiso 1 1 calc R . .
C26A C 0.52104(15) 0.4556(7) 0.5615(3) 0.183(5) Uani 1 1 d . . .
H26A H 0.5296 0.3974 0.5605 0.274 Uiso 1 1 calc R . .
H26B H 0.5320 0.4962 0.5849 0.274 Uiso 1 1 calc R . .
H26C H 0.5161 0.4871 0.5325 0.274 Uiso 1 1 calc R . .
C27A C 0.41962(7) 0.1734(3) 0.48959(13) 0.0441(10) Uani 1 1 d . . .
O27A O 0.41203(5) 0.09400(19) 0.48946(10) 0.0573(7) Uani 1 1 d . . .
C28A C 0.43440(7) 0.3619(3) 0.42060(14) 0.0415(9) Uani 1 1 d . . .
O28A O 0.43532(5) 0.3882(2) 0.38515(9) 0.0524(7) Uani 1 1 d . . .
N29A N 0.40498(5) 0.2535(2) 0.47695(10) 0.0422(8) Uani 1 1 d . . .
N30A N 0.41482(5) 0.3777(2) 0.43412(10) 0.0415(8) Uani 1 1 d . . .
C31A C 0.41907(7) 0.3376(2) 0.47800(12) 0.0393(9) Uani 1 1 d . . .
C32A C 0.41622(8) 0.4124(3) 0.51076(15) 0.0513(10) Uani 1 1 d . . .
O32A O 0.40419(6) 0.4013(2) 0.53259(12) 0.0794(10) Uani 1 1 d . . .
O33A O 0.42924(6) 0.48776(19) 0.50978(10) 0.0657(8) Uani 1 1 d . . .
C34A C 0.42980(13) 0.5636(3) 0.5410(2) 0.100(2) Uani 1 1 d . . .
H34A H 0.4365 0.5411 0.5722 0.120 Uiso 1 1 calc R . .
H34B H 0.4132 0.5889 0.5343 0.120 Uiso 1 1 calc R . .
C35A C 0.4466(2) 0.6381(5) 0.5334(3) 0.176(4) Uani 1 1 d . . .
H35A H 0.4631 0.6126 0.5417 0.264 Uiso 1 1 calc R . .
H35B H 0.4472 0.6929 0.5519 0.264 Uiso 1 1 calc R . .
H35C H 0.4402 0.6563 0.5019 0.264 Uiso 1 1 calc R . .
C36A C 0.37862(7) 0.2487(3) 0.46496(13) 0.0455(10) Uani 1 1 d . . .
H36A H 0.3746 0.1880 0.4751 0.055 Uiso 1 1 calc R . .
H36B H 0.3738 0.2982 0.4813 0.055 Uiso 1 1 calc R . .
C37A C 0.39511(7) 0.4439(3) 0.41028(14) 0.0458(10) Uani 1 1 d . . .
H37A H 0.3920 0.4835 0.4326 0.055 Uiso 1 1 calc R . .
H37B H 0.4009 0.4851 0.3918 0.055 Uiso 1 1 calc R . .
N38A N 0.36410(5) 0.2588(2) 0.41751(11) 0.0417(8) Uani 1 1 d . . .
N39A N 0.37213(5) 0.4013(2) 0.38168(11) 0.0419(8) Uani 1 1 d . . .
C40A C 0.35502(7) 0.3495(3) 0.39608(13) 0.0435(10) Uani 1 1 d . . .
C41A C 0.34523(8) 0.4084(3) 0.42566(15) 0.0534(11) Uani 1 1 d . . .
O41A O 0.35351(6) 0.4823(2) 0.44223(12) 0.0778(10) Uani 1 1 d . . .
O42A O 0.32635(5) 0.3641(2) 0.42974(10) 0.0645(8) Uani 1 1 d . . .
C43A C 0.31273(10) 0.4154(4) 0.4527(2) 0.0960(19) Uani 1 1 d . . .
H43A H 0.3073 0.4768 0.4385 0.115 Uiso 1 1 calc R . .
H43B H 0.3232 0.4255 0.4845 0.115 Uiso 1 1 calc R . .
C44A C 0.29102(12) 0.3565(5) 0.4489(3) 0.131(3) Uani 1 1 d . . .
H44A H 0.2838 0.3303 0.4188 0.197 Uiso 1 1 calc R . .
H44B H 0.2789 0.3950 0.4548 0.197 Uiso 1 1 calc R . .
H44C H 0.2962 0.3057 0.4708 0.197 Uiso 1 1 calc R . .
C45A C 0.34952(7) 0.1841(3) 0.39339(14) 0.0451(10) Uani 1 1 d . . .
O45A O 0.35251(5) 0.1026(2) 0.40500(10) 0.0579(8) Uani 1 1 d . . .
C46A C 0.36641(7) 0.3923(3) 0.33587(14) 0.0434(10) Uani 1 1 d . . .
O46A O 0.37823(5) 0.42500(18) 0.31513(9) 0.0491(7) Uani 1 1 d . . .
N47A N 0.33134(6) 0.2197(2) 0.35570(11) 0.0454(8) Uani 1 1 d . . .
N48A N 0.34529(5) 0.3404(2) 0.31786(11) 0.0436(8) Uani 1 1 d . . .
C49A C 0.33412(7) 0.3187(3) 0.35034(13) 0.0433(9) Uani 1 1 d . . .
C50A C 0.30985(7) 0.3718(3) 0.33763(15) 0.0534(11) Uani 1 1 d . . .
O50A O 0.28983(5) 0.3369(2) 0.32648(12) 0.0756(10) Uani 1 1 d . . .
O51A O 0.31427(5) 0.4634(2) 0.33890(12) 0.0716(9) Uani 1 1 d . . .
C52A C 0.29299(10) 0.5275(4) 0.3265(3) 0.103(2) Uani 1 1 d . . .
H52A H 0.2816 0.5141 0.2957 0.123 Uiso 1 1 calc R . .
H52B H 0.2842 0.5175 0.3468 0.123 Uiso 1 1 calc R . .
C53A C 0.30062(16) 0.6176(6) 0.3294(4) 0.216(6) Uani 1 1 d . . .
H53A H 0.3037 0.6415 0.3594 0.325 Uiso 1 1 calc R . .
H53B H 0.2879 0.6554 0.3074 0.325 Uiso 1 1 calc R . .
H53C H 0.3157 0.6208 0.3236 0.325 Uiso 1 1 calc R . .
C54A C 0.31804(7) 0.1591(3) 0.31704(14) 0.0512(11) Uani 1 1 d . . .
H54A H 0.3021 0.1883 0.2998 0.061 Uiso 1 1 calc R . .
H54B H 0.3147 0.0987 0.3285 0.061 Uiso 1 1 calc R . .
C55A C 0.33368(7) 0.3151(3) 0.27072(13) 0.0463(10) Uani 1 1 d . . .
H55A H 0.3404 0.3548 0.2531 0.056 Uiso 1 1 calc R . .
H55B H 0.3159 0.3278 0.2603 0.056 Uiso 1 1 calc R . .
C56A C 0.33117(6) 0.1395(3) 0.28499(13) 0.0436(10) Uani 1 1 d . . .
C57A C 0.33752(6) 0.2120(3) 0.26191(13) 0.0417(9) Uani 1 1 d . . .
C58A C 0.34813(6) 0.1890(3) 0.23092(13) 0.0436(10) Uani 1 1 d . . .
C59A C 0.35215(7) 0.0953(3) 0.22354(14) 0.0495(10) Uani 1 1 d . . .
H59A H 0.3589 0.0804 0.2021 0.059 Uiso 1 1 calc R . .
C60A C 0.34654(7) 0.0243(3) 0.24654(14) 0.0508(10) Uani 1 1 d . . .
H60A H 0.3498 -0.0386 0.2415 0.061 Uiso 1 1 calc R . .
C61A C 0.33599(7) 0.0456(3) 0.27760(14) 0.0490(10) Uani 1 1 d . . .
O62A O 0.32968(5) -0.0214(2) 0.30204(10) 0.0618(8) Uani 1 1 d . . .
C63A C 0.33592(9) -0.1173(3) 0.29670(17) 0.0717(14) Uani 1 1 d . . .
H63A H 0.3268 -0.1374 0.2659 0.107 Uiso 1 1 calc R . .
H63B H 0.3316 -0.1574 0.3171 0.107 Uiso 1 1 calc R . .
H63C H 0.3535 -0.1219 0.3035 0.107 Uiso 1 1 calc R . .
N64A N 0.35727(6) 0.2591(2) 0.20903(11) 0.0466(8) Uani 1 1 d D . .
H64A H 0.3713(4) 0.242(3) 0.2079(13) 0.056 Uiso 1 1 d D . .
C65A C 0.34356(7) 0.3219(3) 0.17780(13) 0.0438(10) Uani 1 1 d . . .
O65A O 0.32244(5) 0.34473(19) 0.17359(9) 0.0525(7) Uani 1 1 d . . .
N66A N 0.35558(6) 0.3587(2) 0.15292(12) 0.0567(9) Uani 1 1 d . . .
H66A H 0.3685 0.3274 0.1535 0.068 Uiso 1 1 calc R . .
C67A C 0.35016(8) 0.4397(3) 0.12651(15) 0.0593(12) Uani 1 1 d . . .
C68A C 0.36403(11) 0.4553(4) 0.1004(2) 0.098(2) Uani 1 1 d . . .
H68A H 0.3756 0.4102 0.0996 0.118 Uiso 1 1 calc R . .
C69A C 0.36073(15) 0.5372(6) 0.0758(3) 0.142(3) Uani 1 1 d . . .
H69A H 0.3704 0.5484 0.0587 0.171 Uiso 1 1 calc R . .
C70A C 0.34352(18) 0.6029(5) 0.0761(3) 0.128(3) Uani 1 1 d . . .
H70A H 0.3416 0.6590 0.0595 0.153 Uiso 1 1 calc R . .
C71A C 0.32939(15) 0.5866(4) 0.1003(2) 0.109(2) Uani 1 1 d . . .
H71A H 0.3173 0.6307 0.0998 0.131 Uiso 1 1 calc R . .
C72A C 0.33250(11) 0.5053(3) 0.12589(19) 0.0849(16) Uani 1 1 d . . .
H72A H 0.3227 0.4948 0.1428 0.102 Uiso 1 1 calc R . .
C1B C 0.23722(10) 0.4771(4) 0.14554(18) 0.0768(15) Uani 1 1 d . . .
H1B H 0.2263 0.4263 0.1342 0.092 Uiso 1 1 calc R . .
C2B C 0.22805(13) 0.5696(5) 0.1453(2) 0.100(2) Uani 1 1 d . . .
H2B H 0.2110 0.5814 0.1331 0.120 Uiso 1 1 calc R . .
C3B C 0.24483(17) 0.6427(4) 0.1634(3) 0.113(3) Uani 1 1 d . . .
H3B H 0.2389 0.7044 0.1633 0.136 Uiso 1 1 calc R . .
C4B C 0.26950(16) 0.6262(4) 0.1814(2) 0.109(2) Uani 1 1 d . . .
H4B H 0.2805 0.6758 0.1945 0.131 Uiso 1 1 calc R . .
C5B C 0.27826(12) 0.5375(3) 0.1803(2) 0.0857(17) Uani 1 1 d . . .
H5B H 0.2954 0.5270 0.1916 0.103 Uiso 1 1 calc R . .
C6B C 0.26237(9) 0.4627(3) 0.16270(16) 0.0635(13) Uani 1 1 d . . .
N7B N 0.27325(6) 0.3752(2) 0.16230(14) 0.0654(11) Uani 1 1 d . . .
H7B H 0.2882 0.3765 0.1626 0.079 Uiso 1 1 calc R . .
C8B C 0.26330(7) 0.2874(3) 0.16145(14) 0.0502(10) Uani 1 1 d . . .
O8B O 0.24287(5) 0.2737(2) 0.16171(11) 0.0636(8) Uani 1 1 d . . .
N9B N 0.27914(6) 0.2172(2) 0.16080(12) 0.0514(9) Uani 1 1 d . . .
H9B H 0.2913 0.2306 0.1526 0.062 Uiso 1 1 calc R . .
C10B C 0.27633(7) 0.1226(3) 0.17307(14) 0.0432(10) Uani 1 1 d . . .
C11B C 0.27251(7) 0.1067(3) 0.21199(14) 0.0470(10) Uani 1 1 d . . .
H11B H 0.2707 0.1583 0.2288 0.056 Uiso 1 1 calc R . .
C12B C 0.27126(7) 0.0167(3) 0.22705(14) 0.0489(10) Uani 1 1 d . . .
H12B H 0.2687 0.0070 0.2540 0.059 Uiso 1 1 calc R . .
C13B C 0.27383(7) -0.0597(3) 0.20198(15) 0.0493(10) Uani 1 1 d . . .
C14B C 0.27743(7) -0.0453(3) 0.16217(14) 0.0448(10) Uani 1 1 d . . .
C15B C 0.27807(6) 0.0471(3) 0.14669(13) 0.0420(9) Uani 1 1 d . . .
O16B O 0.27327(6) -0.15124(19) 0.21456(11) 0.0629(8) Uani 1 1 d . . .
C17B C 0.26776(9) -0.1680(3) 0.25415(17) 0.0739(14) Uani 1 1 d . . .
H17D H 0.2812 -0.1446 0.2806 0.111 Uiso 1 1 calc R . .
H17E H 0.2658 -0.2351 0.2574 0.111 Uiso 1 1 calc R . .
H17F H 0.2526 -0.1356 0.2511 0.111 Uiso 1 1 calc R . .
C18B C 0.27977(8) -0.1291(3) 0.13491(16) 0.0562(11) Uani 1 1 d . . .
H18C H 0.2795 -0.1869 0.1514 0.067 Uiso 1 1 calc R . .
H18D H 0.2654 -0.1305 0.1063 0.067 Uiso 1 1 calc R . .
C19B C 0.27926(7) 0.0644(3) 0.10105(14) 0.0498(10) Uani 1 1 d . . .
H19C H 0.2646 0.0361 0.0780 0.060 Uiso 1 1 calc R . .
H19D H 0.2784 0.1325 0.0956 0.060 Uiso 1 1 calc R . .
N20B N 0.30230(6) -0.1282(2) 0.12524(12) 0.0511(9) Uani 1 1 d . . .
N21B N 0.30124(6) 0.0278(2) 0.09487(10) 0.0436(8) Uani 1 1 d . . .
C22B C 0.30447(7) -0.0717(3) 0.08999(14) 0.0461(10) Uani 1 1 d . A .
C23B C 0.28742(9) -0.1154(4) 0.04409(17) 0.0675(13) Uani 1 1 d . . .
O23B O 0.28940(7) -0.1960(3) 0.03585(13) 0.0953(12) Uani 1 1 d . A .
O24B O 0.27167(7) -0.0555(3) 0.01799(12) 0.1000(13) Uani 0.658(13) 1 d PDU A 1
C25B C 0.2580(2) -0.0922(12) -0.0294(3) 0.147(6) Uani 0.658(13) 1 d PDU A 1
H25C H 0.2689 -0.0948 -0.0461 0.176 Uiso 0.658(13) 1 calc PR A 1
H25D H 0.2514 -0.1554 -0.0287 0.176 Uiso 0.658(13) 1 calc PR A 1
C26B C 0.2386(2) -0.0266(11) -0.0493(4) 0.173(6) Uani 0.658(13) 1 d PDU A 1
H26D H 0.2331 -0.0020 -0.0265 0.259 Uiso 0.658(13) 1 calc PR A 1
H26E H 0.2249 -0.0577 -0.0726 0.259 Uiso 0.658(13) 1 calc PR A 1
H26F H 0.2445 0.0248 -0.0625 0.259 Uiso 0.658(13) 1 calc PR A 1
O24C O 0.27167(7) -0.0555(3) 0.01799(12) 0.1000(13) Uani 0.342(13) 1 d PDU A 2
C25C C 0.2494(2) -0.1029(15) -0.0175(5) 0.085(6) Uani 0.342(13) 1 d PDU A 2
H25E H 0.2472 -0.1676 -0.0092 0.102 Uiso 0.342(13) 1 calc PR A 2
H25F H 0.2342 -0.0669 -0.0237 0.102 Uiso 0.342(13) 1 calc PR A 2
C26C C 0.2576(5) -0.100(2) -0.0542(6) 0.147(10) Uani 0.342(13) 1 d PDU A 2
H26G H 0.2627 -0.0359 -0.0574 0.221 Uiso 0.342(13) 1 calc PR A 2
H26H H 0.2441 -0.1181 -0.0817 0.221 Uiso 0.342(13) 1 calc PR A 2
H26I H 0.2714 -0.1423 -0.0483 0.221 Uiso 0.342(13) 1 calc PR A 2
C27B C 0.32359(8) -0.1715(3) 0.15098(15) 0.0493(10) Uani 1 1 d . . .
O27B O 0.32670(6) -0.2222(2) 0.18331(11) 0.0620(8) Uani 1 1 d . . .
C28B C 0.32290(7) 0.0762(3) 0.10822(12) 0.0422(9) Uani 1 1 d . . .
O28B O 0.32537(5) 0.16044(18) 0.11645(9) 0.0528(7) Uani 1 1 d . . .
N29B N 0.34125(6) -0.1504(2) 0.13334(11) 0.0472(8) Uani 1 1 d . A .
N30B N 0.34190(6) 0.0145(2) 0.11146(10) 0.0426(8) Uani 1 1 d . A .
C31B C 0.33260(7) -0.0806(3) 0.09778(13) 0.0464(10) Uani 1 1 d . . .
C32B C 0.33715(8) -0.1090(3) 0.05523(15) 0.0535(11) Uani 1 1 d . A .
O32B O 0.34905(6) -0.1757(2) 0.05227(10) 0.0707(9) Uani 1 1 d . . .
O33B O 0.32697(6) -0.0456(2) 0.02374(10) 0.0648(8) Uani 1 1 d DU . .
C34B C 0.33168(11) -0.0536(4) -0.01827(15) 0.0773(15) Uani 0.742(12) 1 d PDU A
1
H34C H 0.3491 -0.0685 -0.0110 0.093 Uiso 0.742(12) 1 calc PR A 1
H34D H 0.3217 -0.1046 -0.0369 0.093 Uiso 0.742(12) 1 calc PR A 1
C35B C 0.3254(2) 0.0354(5) -0.0431(3) 0.103(4) Uani 0.742(12) 1 d PDU A 1
H35D H 0.3080 0.0481 -0.0517 0.154 Uiso 0.742(12) 1 calc PR A 1
H35E H 0.3293 0.0310 -0.0699 0.154 Uiso 0.742(12) 1 calc PR A 1
H35F H 0.3350 0.0860 -0.0241 0.154 Uiso 0.742(12) 1 calc PR A 1
C34C C 0.33168(11) -0.0536(4) -0.01827(15) 0.0773(15) Uani 0.258(12) 1 d PU A 2
H34E H 0.3359 -0.1187 -0.0226 0.093 Uiso 0.258(12) 1 calc PR A 2
H34F H 0.3169 -0.0353 -0.0443 0.093 Uiso 0.258(12) 1 calc PR A 2
C35C C 0.3506(5) 0.0043(18) -0.0143(8) 0.096(8) Uani 0.258(12) 1 d PU A 2
H35G H 0.3479 0.0650 -0.0031 0.143 Uiso 0.258(12) 1 calc PR A 2
H35H H 0.3517 0.0122 -0.0436 0.143 Uiso 0.258(12) 1 calc PR A 2
H35I H 0.3659 -0.0228 0.0066 0.143 Uiso 0.258(12) 1 calc PR A 2
C36B C 0.36634(7) -0.1833(3) 0.15460(14) 0.0501(10) Uani 1 1 d . . .
H36C H 0.3719 -0.2055 0.1311 0.060 Uiso 1 1 calc R A .
H36D H 0.3665 -0.2374 0.1737 0.060 Uiso 1 1 calc R . .
C37B C 0.36436(7) 0.0500(3) 0.10798(14) 0.0502(10) Uani 1 1 d . . .
H37C H 0.3666 0.0188 0.0825 0.060 Uiso 1 1 calc R A .
H37D H 0.3622 0.1175 0.1011 0.060 Uiso 1 1 calc R . .
N38B N 0.38388(6) -0.1135(2) 0.18200(11) 0.0458(8) Uani 1 1 d . A .
N39B N 0.38664(6) 0.0373(2) 0.14760(11) 0.0469(8) Uani 1 1 d . A .
C40B C 0.39843(7) -0.0515(3) 0.16548(14) 0.0494(10) Uani 1 1 d . . .
C41B C 0.40614(8) -0.1049(3) 0.13054(17) 0.0614(12) Uani 1 1 d . A .
O41B O 0.40174(7) -0.0774(3) 0.09302(12) 0.0831(11) Uani 1 1 d . . .
O42B O 0.41717(6) -0.1847(2) 0.14837(11) 0.0729(10) Uani 1 1 d . . .
C43B C 0.42130(14) -0.2524(4) 0.1158(2) 0.117(2) Uani 1 1 d . A .
H43C H 0.4058 -0.2638 0.0901 0.140 Uiso 1 1 calc R . .
H43D H 0.4334 -0.2267 0.1045 0.140 Uiso 1 1 calc R . .
C44B C 0.43061(18) -0.3409(5) 0.1408(2) 0.162(4) Uani 1 1 d . . .
H44D H 0.4456 -0.3281 0.1668 0.244 Uiso 1 1 calc R A .
H44E H 0.4342 -0.3858 0.1212 0.244 Uiso 1 1 calc R . .
H44F H 0.4182 -0.3669 0.1507 0.244 Uiso 1 1 calc R . .
C45B C 0.39471(7) -0.1244(3) 0.22871(15) 0.0477(10) Uani 1 1 d . . .
O45B O 0.38683(5) -0.1738(2) 0.25099(10) 0.0567(7) Uani 1 1 d . A .
C46B C 0.39735(7) 0.1109(3) 0.17591(14) 0.0479(10) Uani 1 1 d . . .
O46B O 0.39037(5) 0.19385(19) 0.16970(9) 0.0490(7) Uani 1 1 d . A .
N47B N 0.41605(6) -0.0723(2) 0.24459(11) 0.0485(8) Uani 1 1 d . A .
N48B N 0.41693(6) 0.0793(2) 0.21150(12) 0.0484(8) Uani 1 1 d . A .
C49B C 0.42033(7) -0.0213(3) 0.20958(14) 0.0492(10) Uani 1 1 d . A .
C50B C 0.44671(9) -0.0417(3) 0.21120(17) 0.0615(12) Uani 1 1 d . . .
O50B O 0.46202(6) -0.0854(2) 0.23991(12) 0.0779(10) Uani 1 1 d . A .
O51B O 0.44860(9) -0.0048(4) 0.1738(2) 0.0619(15) Uani 0.788(7) 1 d PDU A 1
C52B C 0.47285(11) -0.0158(5) 0.1694(3) 0.081(2) Uani 0.788(7) 1 d PDU A 1
H52C H 0.4761 0.0395 0.1542 0.097 Uiso 0.788(7) 1 calc PR A 1
H52D H 0.4860 -0.0203 0.1994 0.097 Uiso 0.788(7) 1 calc PR A 1
C53B C 0.47276(17) -0.1012(7) 0.1433(4) 0.149(4) Uani 0.788(7) 1 d PDU A 1
H53D H 0.4669 -0.1542 0.1555 0.223 Uiso 0.788(7) 1 calc PR A 1
H53E H 0.4894 -0.1139 0.1450 0.223 Uiso 0.788(7) 1 calc PR A 1
H53F H 0.4619 -0.0917 0.1120 0.223 Uiso 0.788(7) 1 calc PR A 1
O51C O 0.4549(3) 0.0344(15) 0.1928(7) 0.064(6) Uani 0.212(7) 1 d PDU A -2
C52C C 0.4812(3) 0.0445(18) 0.1969(8) 0.079(7) Uani 0.212(7) 1 d PDU A -2
H52E H 0.4900 -0.0153 0.2067 0.095 Uiso 0.212(7) 1 calc PR A -2
H52F H 0.4816 0.0610 0.1675 0.095 Uiso 0.212(7) 1 calc PR A -2
C53C C 0.4930(5) 0.118(2) 0.2297(10) 0.117(11) Uani 0.212(7) 1 d PDU A -2
H53G H 0.4805 0.1593 0.2326 0.176 Uiso 0.212(7) 1 calc PR A -2
H53H H 0.5040 0.1545 0.2195 0.176 Uiso 0.212(7) 1 calc PR A -2
H53I H 0.5025 0.0897 0.2586 0.176 Uiso 0.212(7) 1 calc PR A -2
C54B C 0.42851(8) -0.0482(3) 0.29218(15) 0.0547(11) Uani 1 1 d . . .
H54C H 0.4462 -0.0407 0.2987 0.066 Uiso 1 1 calc R A .
H54D H 0.4267 -0.1010 0.3103 0.066 Uiso 1 1 calc R . .
C55B C 0.43015(7) 0.1365(3) 0.25084(15) 0.0531(11) Uani 1 1 d . . .
H55C H 0.4293 0.2026 0.2415 0.064 Uiso 1 1 calc R A .
H55D H 0.4476 0.1178 0.2628 0.064 Uiso 1 1 calc R . .
C56B C 0.41917(7) 0.0407(3) 0.30690(14) 0.0486(10) Uani 1 1 d . A .
C57B C 0.42031(7) 0.1290(3) 0.28831(14) 0.0470(10) Uani 1 1 d . A .
C58B C 0.41237(7) 0.2087(3) 0.30458(14) 0.0489(10) Uani 1 1 d . . .
C59B C 0.40346(7) 0.1995(3) 0.33882(14) 0.0534(11) Uani 1 1 d . A .
H59B H 0.3983 0.2535 0.3498 0.064 Uiso 1 1 calc R . .
C60B C 0.40199(7) 0.1133(3) 0.35692(15) 0.0554(11) Uani 1 1 d . . .
H60B H 0.3959 0.1084 0.3800 0.067 Uiso 1 1 calc R A .
C61B C 0.40959(7) 0.0337(3) 0.34089(14) 0.0514(11) Uani 1 1 d . A .
O62B O 0.40856(5) -0.0552(2) 0.35696(10) 0.0622(8) Uani 1 1 d . . .
C63B C 0.39970(9) -0.0632(4) 0.39275(16) 0.0714(14) Uani 1 1 d . A .
H63D H 0.4102 -0.0267 0.4185 0.107 Uiso 1 1 calc R . .
H63E H 0.4000 -0.1288 0.4014 0.107 Uiso 1 1 calc R . .
H63F H 0.3829 -0.0394 0.3827 0.107 Uiso 1 1 calc R . .
N64B N 0.41103(6) 0.3010(3) 0.28503(12) 0.0534(9) Uani 1 1 d D A .
H64B H 0.3981(5) 0.332(3) 0.2843(14) 0.064 Uiso 1 1 d D . .
C65B C 0.43139(8) 0.3547(3) 0.29123(13) 0.0476(10) Uani 1 1 d . . .
O65B O 0.45212(5) 0.32223(19) 0.30317(10) 0.0557(7) Uani 1 1 d . A .
N66B N 0.42587(7) 0.4484(2) 0.28000(12) 0.0603(10) Uani 1 1 d . A .
H66B H 0.4103 0.4634 0.2694 0.072 Uiso 1 1 calc R . .
C67B C 0.44278(11) 0.5229(3) 0.28373(16) 0.0635(13) Uani 1 1 d . . .
C68B C 0.46702(11) 0.5214(4) 0.31167(19) 0.0818(16) Uani 1 1 d . A .
H68B H 0.4735 0.4685 0.3300 0.098 Uiso 1 1 calc R . .
C69B C 0.48224(14) 0.5967(4) 0.3133(2) 0.109(2) Uani 1 1 d . . .
H69B H 0.4990 0.5938 0.3322 0.131 Uiso 1 1 calc R A .
C70B C 0.47317(18) 0.6759(5) 0.2878(3) 0.118(2) Uani 1 1 d . A .
H70B H 0.4837 0.7268 0.2891 0.142 Uiso 1 1 calc R . .
C71B C 0.44889(17) 0.6797(4) 0.2606(2) 0.100(2) Uani 1 1 d . . .
H71B H 0.4425 0.7343 0.2436 0.120 Uiso 1 1 calc R A .
C72B C 0.43326(12) 0.6033(4) 0.25760(19) 0.0857(17) Uani 1 1 d . A .
H72B H 0.4165 0.6058 0.2382 0.103 Uiso 1 1 calc R . .
N1N N 0.37535(14) 0.5384(5) 0.2285(2) 0.139(2) Uani 1 1 d . . .
C2N C 0.36222(15) 0.5842(6) 0.2438(3) 0.120(3) Uani 1 1 d . . .
C3N C 0.34840(17) 0.6308(6) 0.2632(4) 0.172(4) Uani 1 1 d . . .
H3N1 H 0.3330 0.5976 0.2568 0.258 Uiso 1 1 calc R . .
H3N2 H 0.3450 0.6941 0.2510 0.258 Uiso 1 1 calc R . .
H3N3 H 0.3574 0.6339 0.2956 0.258 Uiso 1 1 calc R . .
N4N N 0.61361(15) 0.2030(6) 0.4497(3) 0.168(3) Uani 1 1 d . . .
C5N C 0.59868(14) 0.1554(6) 0.4541(2) 0.108(2) Uani 1 1 d . . .
C6N C 0.57979(12) 0.0970(4) 0.4568(3) 0.114(2) Uani 1 1 d . . .
H6N1 H 0.5641 0.1295 0.4440 0.171 Uiso 1 1 calc R . .
H6N2 H 0.5832 0.0822 0.4882 0.171 Uiso 1 1 calc R . .
H6N3 H 0.5791 0.0392 0.4402 0.171 Uiso 1 1 calc R . .
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
C6A C1A C2A 120.7(5) . . ?
C6A C1A H1A 119.7 . . ?
C2A C1A H1A 119.7 . . ?
C3A C2A C1A 120.7(5) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
C2A C3A C4A 119.2(4) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A C5A 120.4(5) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A C6A 121.0(5) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C5A 118.0(4) . . ?
C1A C6A N7A 124.7(4) . . ?
C5A C6A N7A 117.3(4) . . ?
C8A N7A C6A 127.1(3) . . ?
C8A N7A H7A 116.4 . . ?
C6A N7A H7A 116.4 . . ?
O8A C8A N9A 123.2(4) . . ?
O8A C8A N7A 124.2(3) . . ?
N9A C8A N7A 112.7(3) . . ?
C8A N9A C10A 121.5(3) . . ?
C8A N9A H9A 119.3 . . ?
C10A N9A H9A 119.3 . . ?
C11A C10A C15A 119.7(4) . . ?
C11A C10A N9A 119.0(4) . . ?
C15A C10A N9A 121.4(3) . . ?
C12A C11A C10A 121.4(4) . . ?
C12A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
C11A C12A C13A 119.3(4) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
O16A C13A C12A 123.3(4) . . ?
O16A C13A C14A 116.3(4) . . ?
C12A C13A C14A 120.4(4) . . ?
C13A C14A C15A 120.1(4) . . ?
C13A C14A C18A 118.1(3) . . ?
C15A C14A C18A 121.8(3) . . ?
C14A C15A C10A 119.3(3) . . ?
C14A C15A C19A 121.4(4) . . ?
C10A C15A C19A 119.2(3) . . ?
C13A O16A C17A 118.9(3) . . ?
O16A C17A H17A 109.5 . . ?
O16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
O16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N20A C18A C14A 114.5(3) . . ?
N20A C18A H18A 108.6 . . ?
C14A C18A H18A 108.6 . . ?
N20A C18A H18B 108.6 . . ?
C14A C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
N21A C19A C15A 115.6(3) . . ?
N21A C19A H19A 108.4 . . ?
C15A C19A H19A 108.4 . . ?
N21A C19A H19B 108.4 . . ?
C15A C19A H19B 108.4 . . ?
H19A C19A H19B 107.4 . . ?
C27A N20A C22A 112.9(3) . . ?
C27A N20A C18A 123.2(3) . . ?
C22A N20A C18A 121.0(3) . . ?
C28A N21A C22A 113.3(3) . . ?
C28A N21A C19A 123.5(3) . . ?
C22A N21A C19A 122.9(3) . . ?
N20A C22A N21A 113.9(3) . . ?
N20A C22A C23A 108.2(3) . . ?
N21A C22A C23A 114.6(3) . . ?
N20A C22A C31A 103.5(3) . . ?
N21A C22A C31A 103.0(3) . . ?
C23A C22A C31A 113.1(3) . . ?
O23A C23A O24A 125.0(4) . . ?
O23A C23A C22A 122.2(4) . . ?
O24A C23A C22A 112.8(4) . . ?
C23A O24A C25A 114.1(5) . . ?
C26A C25A O24A 106.8(6) . . ?
C26A C25A H25A 110.4 . . ?
O24A C25A H25A 110.4 . . ?
C26A C25A H25B 110.4 . . ?
O24A C25A H25B 110.4 . . ?
H25A C25A H25B 108.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O27A C27A N20A 126.9(4) . . ?
O27A C27A N29A 125.2(4) . . ?
N20A C27A N29A 107.9(3) . . ?
O28A C28A N21A 126.7(3) . . ?
O28A C28A N30A 125.2(4) . . ?
N21A C28A N30A 108.1(3) . . ?
C27A N29A C36A 121.2(3) . . ?
C27A N29A C31A 112.7(3) . . ?
C36A N29A C31A 126.1(3) . . ?
C28A N30A C31A 112.4(3) . . ?
C28A N30A C37A 121.5(3) . . ?
C31A N30A C37A 124.9(3) . . ?
N29A C31A N30A 114.6(3) . . ?
N29A C31A C32A 112.0(3) . . ?
N30A C31A C32A 111.5(3) . . ?
N29A C31A C22A 102.2(3) . . ?
N30A C31A C22A 102.7(3) . . ?
C32A C31A C22A 113.1(3) . . ?
O32A C32A O33A 127.1(4) . . ?
O32A C32A C31A 123.8(4) . . ?
O33A C32A C31A 109.1(4) . . ?
C32A O33A C34A 116.3(4) . . ?
O33A C34A C35A 104.5(5) . . ?
O33A C34A H34A 110.9 . . ?
C35A C34A H34A 110.9 . . ?
O33A C34A H34B 110.9 . . ?
C35A C34A H34B 110.9 . . ?
H34A C34A H34B 108.9 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N38A C36A N29A 114.8(3) . . ?
N38A C36A H36A 108.6 . . ?
N29A C36A H36A 108.6 . . ?
N38A C36A H36B 108.6 . . ?
N29A C36A H36B 108.6 . . ?
H36A C36A H36B 107.5 . . ?
N39A C37A N30A 115.1(3) . . ?
N39A C37A H37A 108.5 . . ?
N30A C37A H37A 108.5 . . ?
N39A C37A H37B 108.5 . . ?
N30A C37A H37B 108.5 . . ?
H37A C37A H37B 107.5 . . ?
C45A N38A C36A 120.1(3) . . ?
C45A N38A C40A 111.8(3) . . ?
C36A N38A C40A 123.2(3) . . ?
C46A N39A C37A 120.4(3) . . ?
C46A N39A C40A 111.9(3) . . ?
C37A N39A C40A 126.8(3) . . ?
N39A C40A N38A 115.1(3) . . ?
N39A C40A C41A 112.7(3) . . ?
N38A C40A C41A 110.2(3) . . ?
N39A C40A C49A 103.3(3) . . ?
N38A C40A C49A 102.1(3) . . ?
C41A C40A C49A 112.8(3) . . ?
O41A C41A O42A 126.1(4) . . ?
O41A C41A C40A 124.9(4) . . ?
O42A C41A C40A 108.9(4) . . ?
C41A O42A C43A 116.6(4) . . ?
O42A C43A C44A 106.9(5) . . ?
O42A C43A H43A 110.4 . . ?
C44A C43A H43A 110.4 . . ?
O42A C43A H43B 110.4 . . ?
C44A C43A H43B 110.4 . . ?
H43A C43A H43B 108.6 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O45A C45A N47A 126.8(4) . . ?
O45A C45A N38A 124.8(4) . . ?
N47A C45A N38A 108.4(3) . . ?
O46A C46A N48A 125.8(4) . . ?
O46A C46A N39A 125.9(4) . . ?
N48A C46A N39A 108.3(3) . . ?
C46A O46A H64B 121.0(11) . . ?
C45A N47A C49A 112.5(3) . . ?
C45A N47A C54A 121.0(3) . . ?
C49A N47A C54A 121.5(3) . . ?
C46A N48A C55A 124.5(3) . . ?
C46A N48A C49A 113.0(3) . . ?
C55A N48A C49A 122.3(3) . . ?
N47A C49A N48A 113.3(3) . . ?
N47A C49A C50A 112.4(3) . . ?
N48A C49A C50A 109.3(3) . . ?
N47A C49A C40A 104.1(3) . . ?
N48A C49A C40A 101.9(3) . . ?
C50A C49A C40A 115.4(3) . . ?
O50A C50A O51A 125.1(4) . . ?
O50A C50A C49A 125.8(4) . . ?
O51A C50A C49A 109.1(3) . . ?
C50A O51A C52A 117.6(4) . . ?
C53A C52A O51A 110.2(5) . . ?
C53A C52A H52A 109.6 . . ?
O51A C52A H52A 109.6 . . ?
C53A C52A H52B 109.6 . . ?
O51A C52A H52B 109.6 . . ?
H52A C52A H52B 108.1 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
N47A C54A C56A 115.8(3) . . ?
N47A C54A H54A 108.3 . . ?
C56A C54A H54A 108.3 . . ?
N47A C54A H54B 108.3 . . ?
C56A C54A H54B 108.3 . . ?
H54A C54A H54B 107.4 . . ?
N48A C55A C57A 112.8(3) . . ?
N48A C55A H55A 109.0 . . ?
C57A C55A H55A 109.0 . . ?
N48A C55A H55B 109.0 . . ?
C57A C55A H55B 109.0 . . ?
H55A C55A H55B 107.8 . . ?
C57A C56A C61A 120.0(3) . . ?
C57A C56A C54A 121.8(4) . . ?
C61A C56A C54A 118.2(3) . . ?
C58A C57A C56A 118.9(4) . . ?
C58A C57A C55A 119.6(3) . . ?
C56A C57A C55A 121.5(3) . . ?
C59A C58A C57A 119.7(4) . . ?
C59A C58A N64A 117.6(3) . . ?
C57A C58A N64A 122.4(4) . . ?
C60A C59A C58A 121.8(4) . . ?
C60A C59A H59A 119.1 . . ?
C58A C59A H59A 119.1 . . ?
C59A C60A C61A 119.4(4) . . ?
C59A C60A H60A 120.3 . . ?
C61A C60A H60A 120.3 . . ?
O62A C61A C60A 123.3(4) . . ?
O62A C61A C56A 116.7(4) . . ?
C60A C61A C56A 120.1(4) . . ?
C61A O62A C63A 117.0(3) . . ?
O62A C63A H63A 109.5 . . ?
O62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
O62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C65A N64A C58A 126.4(3) . . ?
C65A N64A H64A 117(3) . . ?
C58A N64A H64A 111(3) . . ?
O65A C65A N66A 123.9(4) . . ?
O65A C65A N64A 122.8(3) . . ?
N66A C65A N64A 113.3(3) . . ?
C65A N66A C67A 128.9(4) . . ?
C65A N66A H66A 115.5 . . ?
C67A N66A H66A 115.5 . . ?
C72A C67A C68A 119.2(5) . . ?
C72A C67A N66A 124.1(4) . . ?
C68A C67A N66A 116.6(4) . . ?
C69A C68A C67A 119.5(6) . . ?
C69A C68A H68A 120.2 . . ?
C67A C68A H68A 120.2 . . ?
C70A C69A C68A 120.9(7) . . ?
C70A C69A H69A 119.5 . . ?
C68A C69A H69A 119.5 . . ?
C71A C70A C69A 119.7(6) . . ?
C71A C70A H70A 120.2 . . ?
C69A C70A H70A 120.2 . . ?
C70A C71A C72A 120.8(7) . . ?
C70A C71A H71A 119.6 . . ?
C72A C71A H71A 119.6 . . ?
C67A C72A C71A 119.8(6) . . ?
C67A C72A H72A 120.1 . . ?
C71A C72A H72A 120.1 . . ?
C6B C1B C2B 119.0(6) . . ?
C6B C1B H1B 120.5 . . ?
C2B C1B H1B 120.5 . . ?
C3B C2B C1B 118.8(6) . . ?
C3B C2B H2B 120.6 . . ?
C1B C2B H2B 120.6 . . ?
C4B C3B C2B 121.1(6) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C3B C4B C5B 119.9(7) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B C6B 121.2(6) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C1B C6B C5B 120.1(4) . . ?
C1B C6B N7B 123.3(5) . . ?
C5B C6B N7B 116.6(4) . . ?
C8B N7B C6B 128.0(4) . . ?
C8B N7B H7B 116.0 . . ?
C6B N7B H7B 116.0 . . ?
O8B C8B N9B 123.9(4) . . ?
O8B C8B N7B 123.9(4) . . ?
N9B C8B N7B 112.2(3) . . ?
C8B N9B C10B 122.2(3) . . ?
C8B N9B H9B 118.9 . . ?
C10B N9B H9B 118.9 . . ?
C11B C10B C15B 120.1(4) . . ?
C11B C10B N9B 118.9(3) . . ?
C15B C10B N9B 121.0(4) . . ?
C10B C11B C12B 121.5(4) . . ?
C10B C11B H11B 119.3 . . ?
C12B C11B H11B 119.3 . . ?
C11B C12B C13B 119.3(4) . . ?
C11B C12B H12B 120.4 . . ?
C13B C12B H12B 120.4 . . ?
O16B C13B C14B 116.3(4) . . ?
O16B C13B C12B 123.5(4) . . ?
C14B C13B C12B 120.3(4) . . ?
C13B C14B C15B 119.7(3) . . ?
C13B C14B C18B 119.6(4) . . ?
C15B C14B C18B 120.6(4) . . ?
C10B C15B C14B 119.1(4) . . ?
C10B C15B C19B 120.2(3) . . ?
C14B C15B C19B 120.6(3) . . ?
C13B O16B C17B 117.1(3) . . ?
O16B C17B H17D 109.5 . . ?
O16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N20B C18B C14B 113.7(3) . . ?
N20B C18B H18C 108.8 . . ?
C14B C18B H18C 108.8 . . ?
N20B C18B H18D 108.8 . . ?
C14B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
N21B C19B C15B 115.9(3) . . ?
N21B C19B H19C 108.3 . . ?
C15B C19B H19C 108.3 . . ?
N21B C19B H19D 108.3 . . ?
C15B C19B H19D 108.3 . . ?
H19C C19B H19D 107.4 . . ?
C27B N20B C22B 113.5(3) . . ?
C27B N20B C18B 124.2(4) . . ?
C22B N20B C18B 121.9(3) . . ?
C28B N21B C22B 112.6(3) . . ?
C28B N21B C19B 122.5(3) . . ?
C22B N21B C19B 121.3(3) . . ?
N20B C22B N21B 114.2(3) . . ?
N20B C22B C23B 107.8(3) . . ?
N21B C22B C23B 115.4(3) . . ?
N20B C22B C31B 103.3(3) . . ?
N21B C22B C31B 103.6(3) . . ?
C23B C22B C31B 111.9(3) . . ?
O23B C23B O24B 126.3(5) . . ?
O23B C23B C22B 120.7(5) . . ?
O24B C23B C22B 113.0(4) . . ?
C23B O24B C25B 113.4(6) . . ?
C26B C25B O24B 104.7(8) . . ?
C26B C25B H25C 110.8 . . ?
O24B C25B H25C 110.8 . . ?
C26B C25B H25D 110.8 . . ?
O24B C25B H25D 110.8 . . ?
H25C C25B H25D 108.9 . . ?
O27B C27B N20B 126.4(4) . . ?
O27B C27B N29B 125.5(4) . . ?
N20B C27B N29B 108.1(4) . . ?
O28B C28B N21B 125.6(4) . . ?
O28B C28B N30B 125.2(4) . . ?
N21B C28B N30B 109.2(3) . . ?
C27B N29B C36B 121.4(3) . . ?
C27B N29B C31B 112.1(3) . . ?
C36B N29B C31B 125.6(3) . . ?
C28B N30B C37B 119.9(3) . . ?
C28B N30B C31B 111.4(3) . . ?
C37B N30B C31B 122.9(3) . . ?
N29B C31B N30B 114.7(3) . . ?
N29B C31B C32B 113.1(3) . . ?
N30B C31B C32B 109.7(3) . . ?
N29B C31B C22B 102.3(3) . . ?
N30B C31B C22B 102.8(3) . . ?
C32B C31B C22B 113.7(3) . . ?
O32B C32B O33B 126.0(4) . . ?
O32B C32B C31B 125.2(4) . . ?
O33B C32B C31B 108.7(3) . . ?
C32B O33B C34B 117.4(3) . . ?
C35B C34B O33B 109.6(4) . . ?
C35B C34B H34C 109.8 . . ?
O33B C34B H34C 109.8 . . ?
C35B C34B H34D 109.8 . . ?
O33B C34B H34D 109.8 . . ?
H34C C34B H34D 108.2 . . ?
N29B C36B N38B 115.0(3) . . ?
N29B C36B H36C 108.5 . . ?
N38B C36B H36C 108.5 . . ?
N29B C36B H36D 108.5 . . ?
N38B C36B H36D 108.5 . . ?
H36C C36B H36D 107.5 . . ?
N39B C37B N30B 115.5(3) . . ?
N39B C37B H37C 108.4 . . ?
N30B C37B H37C 108.4 . . ?
N39B C37B H37D 108.4 . . ?
N30B C37B H37D 108.4 . . ?
H37C C37B H37D 107.5 . . ?
C45B N38B C40B 111.5(3) . . ?
C45B N38B C36B 120.0(3) . . ?
C40B N38B C36B 124.6(3) . . ?
C46B N39B C37B 121.3(3) . . ?
C46B N39B C40B 111.9(3) . . ?
C37B N39B C40B 126.4(3) . . ?
N39B C40B N38B 114.5(3) . . ?
N39B C40B C41B 111.4(3) . . ?
N38B C40B C41B 109.6(3) . . ?
N39B C40B C49B 102.9(3) . . ?
N38B C40B C49B 103.2(3) . . ?
C41B C40B C49B 115.0(3) . . ?
O41B C41B O42B 126.7(4) . . ?
O41B C41B C40B 123.7(4) . . ?
O42B C41B C40B 109.5(4) . . ?
C41B O42B C43B 115.3(4) . . ?
C44B C43B O42B 106.8(4) . . ?
C44B C43B H43C 110.4 . . ?
O42B C43B H43C 110.4 . . ?
C44B C43B H43D 110.4 . . ?
O42B C43B H43D 110.4 . . ?
H43C C43B H43D 108.6 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
O45B C45B N47B 126.2(4) . . ?
O45B C45B N38B 125.3(4) . . ?
N47B C45B N38B 108.5(3) . . ?
O46B C46B N48B 125.1(4) . . ?
O46B C46B N39B 125.4(4) . . ?
N48B C46B N39B 109.5(4) . . ?
C46B O46B H64A 116.0(11) . . ?
C46B O46B H66A 165.7 . . ?
H64A O46B H66A 57.8 . . ?
C45B N47B C49B 112.7(3) . . ?
C45B N47B C54B 122.5(3) . . ?
C49B N47B C54B 122.2(3) . . ?
C46B N48B C49B 112.2(4) . . ?
C46B N48B C55B 123.3(3) . . ?
C49B N48B C55B 123.6(3) . . ?
N47B C49B N48B 113.4(3) . . ?
N47B C49B C50B 110.2(3) . . ?
N48B C49B C50B 109.5(3) . . ?
N47B C49B C40B 104.0(3) . . ?
N48B C49B C40B 103.3(3) . . ?
C50B C49B C40B 116.3(3) . . ?
O50B C50B O51B 126.8(4) . . ?
O50B C50B C49B 124.9(4) . . ?
O51B C50B C49B 108.3(4) . . ?
C50B O51B C52B 116.5(5) . . ?
C53B C52B O51B 110.0(5) . . ?
C53B C52B H52C 109.7 . . ?
O51B C52B H52C 109.7 . . ?
C53B C52B H52D 109.7 . . ?
O51B C52B H52D 109.7 . . ?
H52C C52B H52D 108.2 . . ?
N47B C54B C56B 115.0(3) . . ?
N47B C54B H54C 108.5 . . ?
C56B C54B H54C 108.5 . . ?
N47B C54B H54D 108.5 . . ?
C56B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
N48B C55B C57B 114.2(3) . . ?
N48B C55B H55C 108.7 . . ?
C57B C55B H55C 108.7 . . ?
N48B C55B H55D 108.7 . . ?
C57B C55B H55D 108.7 . . ?
H55C C55B H55D 107.6 . . ?
C57B C56B C61B 119.4(4) . . ?
C57B C56B C54B 122.0(4) . . ?
C61B C56B C54B 118.5(4) . . ?
C58B C57B C56B 119.3(4) . . ?
C58B C57B C55B 121.1(4) . . ?
C56B C57B C55B 119.5(4) . . ?
C59B C58B C57B 119.8(4) . . ?
C59B C58B N64B 117.0(4) . . ?
C57B C58B N64B 123.0(4) . . ?
C60B C59B C58B 121.4(4) . . ?
C60B C59B H59B 119.3 . . ?
C58B C59B H59B 119.3 . . ?
C59B C60B C61B 119.4(4) . . ?
C59B C60B H60B 120.3 . . ?
C61B C60B H60B 120.3 . . ?
O62B C61B C60B 123.1(4) . . ?
O62B C61B C56B 116.3(4) . . ?
C60B C61B C56B 120.6(4) . . ?
C61B O62B C63B 117.0(3) . . ?
O62B C63B H63D 109.5 . . ?
O62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
O62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C65B N64B C58B 123.0(3) . . ?
C65B N64B H64B 115(3) . . ?
C58B N64B H64B 112(3) . . ?
O65B C65B N64B 123.0(4) . . ?
O65B C65B N66B 123.6(4) . . ?
N64B C65B N66B 113.3(4) . . ?
C65B N66B C67B 127.3(4) . . ?
C65B N66B H66B 116.3 . . ?
C67B N66B H66B 116.3 . . ?
C68B C67B C72B 119.1(5) . . ?
C68B C67B N66B 124.2(4) . . ?
C72B C67B N66B 116.7(5) . . ?
C67B C68B C69B 120.7(6) . . ?
C67B C68B H68B 119.7 . . ?
C69B C68B H68B 119.7 . . ?
C70B C69B C68B 120.9(7) . . ?
C70B C69B H69B 119.5 . . ?
C68B C69B H69B 119.5 . . ?
C71B C70B C69B 119.3(7) . . ?
C71B C70B H70B 120.4 . . ?
C69B C70B H70B 120.4 . . ?
C70B C71B C72B 120.7(6) . . ?
C70B C71B H71B 119.6 . . ?
C72B C71B H71B 119.6 . . ?
C71B C72B C67B 119.3(6) . . ?
C71B C72B H72B 120.3 . . ?
C67B C72B H72B 120.3 . . ?
N1N C2N C3N 176.2(8) . . ?
C2N C3N H3N1 109.5 . . ?
C2N C3N H3N2 109.5 . . ?
H3N1 C3N H3N2 109.5 . . ?
C2N C3N H3N3 109.5 . . ?
H3N1 C3N H3N3 109.5 . . ?
H3N2 C3N H3N3 109.5 . . ?
N4N C5N C6N 176.9(9) . . ?
C5N C6N H6N1 109.5 . . ?
C5N C6N H6N2 109.5 . . ?
H6N1 C6N H6N2 109.5 . . ?
C5N C6N H6N3 109.5 . . ?
H6N1 C6N H6N3 109.5 . . ?
H6N2 C6N H6N3 109.5 . . ?
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
C1A C6A 1.369(6) . ?
C1A C2A 1.384(6) . ?
C1A H1A 0.9400 . ?
C2A C3A 1.359(7) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.363(7) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.377(7) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.379(6) . ?
C5A H5A 0.9400 . ?
C6A N7A 1.410(5) . ?
N7A C8A 1.376(5) . ?
N7A H7A 0.8700 . ?
C8A O8A 1.216(4) . ?
C8A N9A 1.358(5) . ?
N9A C10A 1.421(5) . ?
N9A H9A 0.8700 . ?
C10A C11A 1.385(6) . ?
C10A C15A 1.399(5) . ?
C11A C12A 1.380(6) . ?
C11A H11A 0.9400 . ?
C12A C13A 1.388(6) . ?
C12A H12A 0.9400 . ?
C13A O16A 1.369(5) . ?
C13A C14A 1.394(5) . ?
C14A C15A 1.398(5) . ?
C14A C18A 1.519(5) . ?
C15A C19A 1.513(5) . ?
O16A C17A 1.404(5) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C18A N20A 1.456(5) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C19A N21A 1.455(5) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
N20A C27A 1.359(5) . ?
N20A C22A 1.434(5) . ?
N21A C28A 1.361(5) . ?
N21A C22A 1.441(5) . ?
C22A C23A 1.540(6) . ?
C22A C31A 1.576(5) . ?
C23A O23A 1.194(5) . ?
C23A O24A 1.311(5) . ?
O24A C25A 1.475(6) . ?
C25A C26A 1.408(10) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A H26C 0.9700 . ?
C27A O27A 1.212(4) . ?
C27A N29A 1.388(5) . ?
C28A O28A 1.217(4) . ?
C28A N30A 1.388(5) . ?
N29A C36A 1.443(5) . ?
N29A C31A 1.444(4) . ?
N30A C31A 1.449(5) . ?
N30A C37A 1.459(5) . ?
C31A C32A 1.547(6) . ?
C32A O32A 1.176(5) . ?
C32A O33A 1.321(5) . ?
O33A C34A 1.462(6) . ?
C34A C35A 1.525(9) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A H35C 0.9700 . ?
C36A N38A 1.441(5) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C37A N39A 1.442(5) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
N38A C45A 1.396(5) . ?
N38A C40A 1.461(5) . ?
N39A C46A 1.383(5) . ?
N39A C40A 1.452(5) . ?
C40A C41A 1.530(6) . ?
C40A C49A 1.573(5) . ?
C41A O41A 1.193(5) . ?
C41A O42A 1.320(5) . ?
O42A C43A 1.468(5) . ?
C43A C44A 1.486(8) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C44A H44C 0.9700 . ?
C45A O45A 1.209(5) . ?
C45A N47A 1.368(5) . ?
C46A O46A 1.219(4) . ?
C46A N48A 1.365(5) . ?
O46A H64B 2.23(2) . ?
N47A C49A 1.433(5) . ?
N47A C54A 1.467(5) . ?
N48A C55A 1.448(5) . ?
N48A C49A 1.457(5) . ?
C49A C50A 1.521(5) . ?
C50A O50A 1.195(5) . ?
C50A O51A 1.324(5) . ?
O51A C52A 1.470(5) . ?
C52A C53A 1.346(9) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C53A H53C 0.9700 . ?
C54A C56A 1.524(5) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C55A C57A 1.523(5) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C56A C57A 1.398(5) . ?
C56A C61A 1.402(6) . ?
C57A C58A 1.396(5) . ?
C58A C59A 1.387(5) . ?
C58A N64A 1.433(5) . ?
C59A C60A 1.360(5) . ?
C59A H59A 0.9400 . ?
C60A C61A 1.390(6) . ?
C60A H60A 0.9400 . ?
C61A O62A 1.369(5) . ?
O62A C63A 1.437(5) . ?
C63A H63A 0.9700 . ?
C63A H63B 0.9700 . ?
C63A H63C 0.9700 . ?
N64A C65A 1.354(5) . ?
N64A H64A 0.870(10) . ?
C65A O65A 1.235(4) . ?
C65A N66A 1.352(5) . ?
N66A C67A 1.392(5) . ?
N66A H66A 0.8700 . ?
C67A C72A 1.386(7) . ?
C67A C68A 1.386(7) . ?
C68A C69A 1.377(8) . ?
C68A H68A 0.9400 . ?
C69A C70A 1.374(10) . ?
C69A H69A 0.9400 . ?
C70A C71A 1.352(10) . ?
C70A H70A 0.9400 . ?
C71A C72A 1.387(7) . ?
C71A H71A 0.9400 . ?
C72A H72A 0.9400 . ?
C1B C6B 1.377(7) . ?
C1B C2B 1.417(7) . ?
C1B H1B 0.9400 . ?
C2B C3B 1.396(9) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.356(9) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.366(7) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.382(7) . ?
C5B H5B 0.9400 . ?
C6B N7B 1.399(5) . ?
N7B C8B 1.371(5) . ?
N7B H7B 0.8700 . ?
C8B O8B 1.214(4) . ?
C8B N9B 1.367(5) . ?
N9B C10B 1.426(5) . ?
N9B H9B 0.8700 . ?
C10B C11B 1.367(5) . ?
C10B C15B 1.393(5) . ?
C11B C12B 1.378(6) . ?
C11B H11B 0.9400 . ?
C12B C13B 1.391(5) . ?
C12B H12B 0.9400 . ?
C13B O16B 1.364(5) . ?
C13B C14B 1.386(6) . ?
C14B C15B 1.408(5) . ?
C14B C18B 1.513(5) . ?
C15B C19B 1.511(5) . ?
O16B C17B 1.443(5) . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B N20B 1.464(5) . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19B N21B 1.469(5) . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
N20B C27B 1.353(5) . ?
N20B C22B 1.431(5) . ?
N21B C28B 1.361(5) . ?
N21B C22B 1.441(5) . ?
C22B C23B 1.560(6) . ?
C22B C31B 1.574(5) . ?
C23B O23B 1.189(5) . ?
C23B O24B 1.299(6) . ?
O24B C25B 1.516(7) . ?
C25B C26B 1.419(10) . ?
C25B H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C26B H26D 0.9700 . ?
C26B H26E 0.9700 . ?
C26B H26F 0.9700 . ?
C27B O27B 1.217(5) . ?
C27B N29B 1.386(5) . ?
C28B O28B 1.221(4) . ?
C28B N30B 1.388(5) . ?
N29B C36B 1.441(5) . ?
N29B C31B 1.449(5) . ?
N30B C37B 1.451(5) . ?
N30B C31B 1.460(5) . ?
C31B C32B 1.539(6) . ?
C32B O32B 1.201(5) . ?
C32B O33B 1.314(5) . ?
O33B C34B 1.478(5) . ?
C34B C35B 1.463(7) . ?
C34B H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C35B H35D 0.9700 . ?
C35B H35E 0.9700 . ?
C35B H35F 0.9700 . ?
C36B N38B 1.457(5) . ?
C36B H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C37B N39B 1.446(5) . ?
C37B H37C 0.9800 . ?
C37B H37D 0.9800 . ?
N38B C45B 1.396(5) . ?
N38B C40B 1.457(5) . ?
N39B C46B 1.371(5) . ?
N39B C40B 1.446(5) . ?
C40B C41B 1.555(6) . ?
C40B C49B 1.565(6) . ?
C41B O41B 1.196(5) . ?
C41B O42B 1.321(5) . ?
O42B C43B 1.505(6) . ?
C43B C44B 1.479(8) . ?
C43B H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C44B H44D 0.9700 . ?
C44B H44E 0.9700 . ?
C44B H44F 0.9700 . ?
C45B O45B 1.210(5) . ?
C45B N47B 1.372(5) . ?
C46B O46B 1.237(5) . ?
C46B N48B 1.351(5) . ?
O46B H64A 2.06(2) . ?
O46B H66A 2.2359 . ?
N47B C49B 1.435(5) . ?
N47B C54B 1.460(5) . ?
N48B C49B 1.447(5) . ?
N48B C55B 1.452(5) . ?
C49B C50B 1.552(6) . ?
C50B O50B 1.187(5) . ?
C50B O51B 1.352(7) . ?
O51B C52B 1.486(6) . ?
C52B C53B 1.472(8) . ?
C52B H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C53B H53D 0.9700 . ?
C53B H53E 0.9700 . ?
C53B H53F 0.9700 . ?
C54B C56B 1.520(6) . ?
C54B H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C55B C57B 1.520(6) . ?
C55B H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C56B C57B 1.400(6) . ?
C56B C61B 1.405(6) . ?
C57B C58B 1.397(6) . ?
C58B C59B 1.389(6) . ?
C58B N64B 1.442(5) . ?
C59B C60B 1.370(6) . ?
C59B H59B 0.9400 . ?
C60B C61B 1.384(6) . ?
C60B H60B 0.9400 . ?
C61B O62B 1.373(5) . ?
O62B C63B 1.431(5) . ?
C63B H63D 0.9700 . ?
C63B H63E 0.9700 . ?
C63B H63F 0.9700 . ?
N64B C65B 1.365(5) . ?
N64B H64B 0.866(10) . ?
C65B O65B 1.216(4) . ?
C65B N66B 1.383(5) . ?
N66B C67B 1.422(6) . ?
N66B H66B 0.8700 . ?
C67B C68B 1.360(7) . ?
C67B C72B 1.400(7) . ?
C68B C69B 1.379(7) . ?
C68B H68B 0.9400 . ?
C69B C70B 1.374(9) . ?
C69B H69B 0.9400 . ?
C70B C71B 1.357(9) . ?
C70B H70B 0.9400 . ?
C71B C72B 1.399(8) . ?
C71B H71B 0.9400 . ?
C72B H72B 0.9400 . ?
N1N C2N 1.242(10) . ?
C2N C3N 1.363(11) . ?
C3N H3N1 0.9700 . ?
C3N H3N2 0.9700 . ?
C3N H3N3 0.9700 . ?
N4N C5N 1.155(9) . ?
C5N C6N 1.410(9) . ?
C6N H6N1 0.9700 . ?
C6N H6N2 0.9700 . ?
C6N H6N3 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7A H7A O65B 0.87 2.10 2.876(4) 148.5 .
N9A H9A O65B 0.87 2.04 2.842(4) 153.2 .
N64A H64A O46B 0.870(10) 2.06(2) 2.837(4) 148(4) .
N66A H66A O46B 0.87 2.24 3.013(4) 148.7 .
N7B H7B O65A 0.87 1.95 2.795(4) 162.7 .
N9B H9B O65A 0.87 2.34 3.013(4) 134.7 .
N64B H64B O46A 0.866(10) 2.23(2) 3.020(4) 152(4) .
N66B H66B N1N 0.87 2.24 3.066(8) 159.1 .
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
C6A C1A C2A C3A -1.5(8) . . . . ?
C1A C2A C3A C4A 0.7(8) . . . . ?
C2A C3A C4A C5A 0.2(9) . . . . ?
C3A C4A C5A C6A -0.1(9) . . . . ?
C2A C1A C6A C5A 1.5(7) . . . . ?
C2A C1A C6A N7A -178.8(5) . . . . ?
C4A C5A C6A C1A -0.7(8) . . . . ?
C4A C5A C6A N7A 179.6(5) . . . . ?
C1A C6A N7A C8A 22.2(7) . . . . ?
C5A C6A N7A C8A -158.1(5) . . . . ?
C6A N7A C8A O8A -10.5(7) . . . . ?
C6A N7A C8A N9A 170.6(4) . . . . ?
O8A C8A N9A C10A 0.8(6) . . . . ?
N7A C8A N9A C10A 179.8(4) . . . . ?
C8A N9A C10A C11A -78.5(5) . . . . ?
C8A N9A C10A C15A 101.9(4) . . . . ?
C15A C10A C11A C12A 0.0(6) . . . . ?
N9A C10A C11A C12A -179.6(3) . . . . ?
C10A C11A C12A C13A -0.1(6) . . . . ?
C11A C12A C13A O16A -178.8(4) . . . . ?
C11A C12A C13A C14A -0.1(6) . . . . ?
O16A C13A C14A C15A 179.1(3) . . . . ?
C12A C13A C14A C15A 0.4(6) . . . . ?
O16A C13A C14A C18A 1.0(5) . . . . ?
C12A C13A C14A C18A -177.8(3) . . . . ?
C13A C14A C15A C10A -0.4(5) . . . . ?
C18A C14A C15A C10A 177.6(3) . . . . ?
C13A C14A C15A C19A -176.1(3) . . . . ?
C18A C14A C15A C19A 2.0(5) . . . . ?
C11A C10A C15A C14A 0.2(5) . . . . ?
N9A C10A C15A C14A 179.8(3) . . . . ?
C11A C10A C15A C19A 176.0(3) . . . . ?
N9A C10A C15A C19A -4.4(5) . . . . ?
C12A C13A O16A C17A 0.5(6) . . . . ?
C14A C13A O16A C17A -178.2(4) . . . . ?
C13A C14A C18A N20A -125.1(4) . . . . ?
C15A C14A C18A N20A 56.8(5) . . . . ?
C14A C15A C19A N21A -57.4(5) . . . . ?
C10A C15A C19A N21A 126.9(4) . . . . ?
C14A C18A N20A C27A 81.9(4) . . . . ?
C14A C18A N20A C22A -77.4(5) . . . . ?
C15A C19A N21A C28A -101.0(4) . . . . ?
C15A C19A N21A C22A 72.5(5) . . . . ?
C27A N20A C22A N21A -101.9(4) . . . . ?
C18A N20A C22A N21A 59.4(5) . . . . ?
C27A N20A C22A C23A 129.4(3) . . . . ?
C18A N20A C22A C23A -69.3(4) . . . . ?
C27A N20A C22A C31A 9.1(4) . . . . ?
C18A N20A C22A C31A 170.5(3) . . . . ?
C28A N21A C22A N20A 117.8(3) . . . . ?
C19A N21A C22A N20A -56.3(4) . . . . ?
C28A N21A C22A C23A -116.9(4) . . . . ?
C19A N21A C22A C23A 69.0(4) . . . . ?
C28A N21A C22A C31A 6.4(4) . . . . ?
C19A N21A C22A C31A -167.7(3) . . . . ?
N20A C22A C23A O23A -47.8(5) . . . . ?
N21A C22A C23A O23A -176.0(4) . . . . ?
C31A C22A C23A O23A 66.3(5) . . . . ?
N20A C22A C23A O24A 130.7(4) . . . . ?
N21A C22A C23A O24A 2.5(5) . . . . ?
C31A C22A C23A O24A -115.2(4) . . . . ?
O23A C23A O24A C25A 0.8(7) . . . . ?
C22A C23A O24A C25A -177.7(5) . . . . ?
C23A O24A C25A C26A 160.3(7) . . . . ?
C22A N20A C27A O27A 172.2(4) . . . . ?
C18A N20A C27A O27A 11.4(6) . . . . ?
C22A N20A C27A N29A -8.9(4) . . . . ?
C18A N20A C27A N29A -169.7(3) . . . . ?
C22A N21A C28A O28A 175.7(4) . . . . ?
C19A N21A C28A O28A -10.2(6) . . . . ?
C22A N21A C28A N30A -4.2(4) . . . . ?
C19A N21A C28A N30A 169.8(3) . . . . ?
O27A C27A N29A C36A 4.2(6) . . . . ?
N20A C27A N29A C36A -174.7(3) . . . . ?
O27A C27A N29A C31A -176.5(4) . . . . ?
N20A C27A N29A C31A 4.6(4) . . . . ?
O28A C28A N30A C31A 179.8(4) . . . . ?
N21A C28A N30A C31A -0.2(4) . . . . ?
O28A C28A N30A C37A -12.0(6) . . . . ?
N21A C28A N30A C37A 168.0(3) . . . . ?
C27A N29A C31A N30A 111.2(3) . . . . ?
C36A N29A C31A N30A -69.5(4) . . . . ?
C27A N29A C31A C32A -120.4(3) . . . . ?
C36A N29A C31A C32A 58.9(5) . . . . ?
C27A N29A C31A C22A 1.0(4) . . . . ?
C36A N29A C31A C22A -179.8(3) . . . . ?
C28A N30A C31A N29A -106.1(3) . . . . ?
C37A N30A C31A N29A 86.3(4) . . . . ?
C28A N30A C31A C32A 125.3(3) . . . . ?
C37A N30A C31A C32A -42.3(5) . . . . ?
C28A N30A C31A C22A 3.9(4) . . . . ?
C37A N30A C31A C22A -163.8(3) . . . . ?
N20A C22A C31A N29A -5.7(4) . . . . ?
N21A C22A C31A N29A 113.1(3) . . . . ?
C23A C22A C31A N29A -122.6(3) . . . . ?
N20A C22A C31A N30A -124.7(3) . . . . ?
N21A C22A C31A N30A -5.9(3) . . . . ?
C23A C22A C31A N30A 118.4(3) . . . . ?
N20A C22A C31A C32A 114.9(3) . . . . ?
N21A C22A C31A C32A -126.2(3) . . . . ?
C23A C22A C31A C32A -1.9(4) . . . . ?
N29A C31A C32A O32A 0.9(6) . . . . ?
N30A C31A C32A O32A 130.8(4) . . . . ?
C22A C31A C32A O32A -114.0(5) . . . . ?
N29A C31A C32A O33A -179.2(3) . . . . ?
N30A C31A C32A O33A -49.3(4) . . . . ?
C22A C31A C32A O33A 65.9(4) . . . . ?
O32A C32A O33A C34A 3.5(7) . . . . ?
C31A C32A O33A C34A -176.4(4) . . . . ?
C32A O33A C34A C35A 178.2(5) . . . . ?
C27A N29A C36A N38A -106.8(4) . . . . ?
C31A N29A C36A N38A 74.0(5) . . . . ?
C28A N30A C37A N39A 104.5(4) . . . . ?
C31A N30A C37A N39A -88.9(4) . . . . ?
N29A C36A N38A C45A 115.7(4) . . . . ?
N29A C36A N38A C40A -91.1(4) . . . . ?
N30A C37A N39A C46A -97.9(4) . . . . ?
N30A C37A N39A C40A 70.3(5) . . . . ?
C46A N39A C40A N38A 100.9(4) . . . . ?
C37A N39A C40A N38A -68.2(5) . . . . ?
C46A N39A C40A C41A -131.6(3) . . . . ?
C37A N39A C40A C41A 59.4(5) . . . . ?
C46A N39A C40A C49A -9.5(4) . . . . ?
C37A N39A C40A C49A -178.6(3) . . . . ?
C45A N38A C40A N39A -118.5(3) . . . . ?
C36A N38A C40A N39A 86.3(4) . . . . ?
C45A N38A C40A C41A 112.7(4) . . . . ?
C36A N38A C40A C41A -42.4(4) . . . . ?
C45A N38A C40A C49A -7.4(4) . . . . ?
C36A N38A C40A C49A -162.5(3) . . . . ?
N39A C40A C41A O41A -12.7(6) . . . . ?
N38A C40A C41A O41A 117.4(5) . . . . ?
C49A C40A C41A O41A -129.2(5) . . . . ?
N39A C40A C41A O42A 167.4(3) . . . . ?
N38A C40A C41A O42A -62.5(4) . . . . ?
C49A C40A C41A O42A 50.9(4) . . . . ?
O41A C41A O42A C43A 7.0(7) . . . . ?
C40A C41A O42A C43A -173.1(4) . . . . ?
C41A O42A C43A C44A 174.1(5) . . . . ?
C36A N38A C45A O45A -20.8(5) . . . . ?
C40A N38A C45A O45A -176.8(4) . . . . ?
C36A N38A C45A N47A 157.9(3) . . . . ?
C40A N38A C45A N47A 1.8(4) . . . . ?
C37A N39A C46A O46A -6.9(5) . . . . ?
C40A N39A C46A O46A -176.7(3) . . . . ?
C37A N39A C46A N48A 173.0(3) . . . . ?
C40A N39A C46A N48A 3.1(4) . . . . ?
N48A C46A O46A H64B -67.1(12) . . . . ?
N39A C46A O46A H64B 112.7(12) . . . . ?
O45A C45A N47A C49A -175.9(4) . . . . ?
N38A C45A N47A C49A 5.5(4) . . . . ?
O45A C45A N47A C54A -20.6(6) . . . . ?
N38A C45A N47A C54A 160.8(3) . . . . ?
O46A C46A N48A C55A 0.6(6) . . . . ?
N39A C46A N48A C55A -179.2(3) . . . . ?
O46A C46A N48A C49A -174.6(3) . . . . ?
N39A C46A N48A C49A 5.6(4) . . . . ?
C45A N47A C49A N48A 100.1(4) . . . . ?
C54A N47A C49A N48A -55.1(4) . . . . ?
C45A N47A C49A C50A -135.4(3) . . . . ?
C54A N47A C49A C50A 69.4(4) . . . . ?
C45A N47A C49A C40A -9.8(4) . . . . ?
C54A N47A C49A C40A -165.0(3) . . . . ?
C46A N48A C49A N47A -122.2(3) . . . . ?
C55A N48A C49A N47A 62.5(4) . . . . ?
C46A N48A C49A C50A 111.6(4) . . . . ?
C55A N48A C49A C50A -63.7(4) . . . . ?
C46A N48A C49A C40A -10.9(4) . . . . ?
C55A N48A C49A C40A 173.7(3) . . . . ?
N39A C40A C49A N47A 129.7(3) . . . . ?
N38A C40A C49A N47A 9.9(3) . . . . ?
C41A C40A C49A N47A -108.4(3) . . . . ?
N39A C40A C49A N48A 11.7(3) . . . . ?
N38A C40A C49A N48A -108.1(3) . . . . ?
C41A C40A C49A N48A 133.6(3) . . . . ?
N39A C40A C49A C50A -106.6(3) . . . . ?
N38A C40A C49A C50A 133.6(3) . . . . ?
C41A C40A C49A C50A 15.3(5) . . . . ?
N47A C49A C50A O50A -10.7(6) . . . . ?
N48A C49A C50A O50A 116.0(5) . . . . ?
C40A C49A C50A O50A -129.9(4) . . . . ?
N47A C49A C50A O51A 172.1(3) . . . . ?
N48A C49A C50A O51A -61.2(4) . . . . ?
C40A C49A C50A O51A 52.9(5) . . . . ?
O50A C50A O51A C52A 1.3(7) . . . . ?
C49A C50A O51A C52A 178.5(4) . . . . ?
C50A O51A C52A C53A -179.8(8) . . . . ?
C45A N47A C54A C56A -81.2(4) . . . . ?
C49A N47A C54A C56A 71.9(5) . . . . ?
C46A N48A C55A C57A 105.6(4) . . . . ?
C49A N48A C55A C57A -79.6(4) . . . . ?
N47A C54A C56A C57A -60.6(5) . . . . ?
N47A C54A C56A C61A 121.9(4) . . . . ?
C61A C56A C57A C58A 1.4(5) . . . . ?
C54A C56A C57A C58A -176.0(3) . . . . ?
C61A C56A C57A C55A -177.1(4) . . . . ?
C54A C56A C57A C55A 5.5(5) . . . . ?
N48A C55A C57A C58A -124.2(4) . . . . ?
N48A C55A C57A C56A 54.3(5) . . . . ?
C56A C57A C58A C59A 0.1(6) . . . . ?
C55A C57A C58A C59A 178.6(4) . . . . ?
C56A C57A C58A N64A -174.0(3) . . . . ?
C55A C57A C58A N64A 4.5(5) . . . . ?
C57A C58A C59A C60A -1.5(6) . . . . ?
N64A C58A C59A C60A 172.8(4) . . . . ?
C58A C59A C60A C61A 1.4(6) . . . . ?
C59A C60A C61A O62A 179.7(4) . . . . ?
C59A C60A C61A C56A 0.1(6) . . . . ?
C57A C56A C61A O62A 178.8(3) . . . . ?
C54A C56A C61A O62A -3.6(5) . . . . ?
C57A C56A C61A C60A -1.5(6) . . . . ?
C54A C56A C61A C60A 176.0(4) . . . . ?
C60A C61A O62A C63A 4.0(6) . . . . ?
C56A C61A O62A C63A -176.3(4) . . . . ?
C59A C58A N64A C65A 116.8(4) . . . . ?
C57A C58A N64A C65A -69.0(5) . . . . ?
C58A N64A C65A O65A 21.5(6) . . . . ?
C58A N64A C65A N66A -160.4(4) . . . . ?
O65A C65A N66A C67A 15.9(7) . . . . ?
N64A C65A N66A C67A -162.2(4) . . . . ?
C65A N66A C67A C72A 8.9(7) . . . . ?
C65A N66A C67A C68A -172.9(5) . . . . ?
C72A C67A C68A C69A 2.6(9) . . . . ?
N66A C67A C68A C69A -175.7(6) . . . . ?
C67A C68A C69A C70A -1.3(12) . . . . ?
C68A C69A C70A C71A -0.8(13) . . . . ?
C69A C70A C71A C72A 1.7(12) . . . . ?
C68A C67A C72A C71A -1.7(8) . . . . ?
N66A C67A C72A C71A 176.4(5) . . . . ?
C70A C71A C72A C67A -0.4(10) . . . . ?
C6B C1B C2B C3B -1.6(8) . . . . ?
C1B C2B C3B C4B -0.4(9) . . . . ?
C2B C3B C4B C5B 2.4(10) . . . . ?
C3B C4B C5B C6B -2.5(9) . . . . ?
C2B C1B C6B C5B 1.5(7) . . . . ?
C2B C1B C6B N7B -176.5(5) . . . . ?
C4B C5B C6B C1B 0.6(8) . . . . ?
C4B C5B C6B N7B 178.7(5) . . . . ?
C1B C6B N7B C8B -25.7(8) . . . . ?
C5B C6B N7B C8B 156.3(5) . . . . ?
C6B N7B C8B O8B -1.4(8) . . . . ?
C6B N7B C8B N9B 179.4(4) . . . . ?
O8B C8B N9B C10B -18.2(7) . . . . ?
N7B C8B N9B C10B 161.1(4) . . . . ?
C8B N9B C10B C11B -47.8(5) . . . . ?
C8B N9B C10B C15B 133.8(4) . . . . ?
C15B C10B C11B C12B 2.6(6) . . . . ?
N9B C10B C11B C12B -175.7(3) . . . . ?
C10B C11B C12B C13B -0.3(6) . . . . ?
C11B C12B C13B O16B 178.9(4) . . . . ?
C11B C12B C13B C14B -0.5(6) . . . . ?
O16B C13B C14B C15B 179.5(3) . . . . ?
C12B C13B C14B C15B -1.1(6) . . . . ?
O16B C13B C14B C18B 1.6(5) . . . . ?
C12B C13B C14B C18B -179.0(4) . . . . ?
C11B C10B C15B C14B -4.1(5) . . . . ?
N9B C10B C15B C14B 174.2(3) . . . . ?
C11B C10B C15B C19B 172.8(3) . . . . ?
N9B C10B C15B C19B -8.9(5) . . . . ?
C13B C14B C15B C10B 3.3(5) . . . . ?
C18B C14B C15B C10B -178.8(4) . . . . ?
C13B C14B C15B C19B -173.5(3) . . . . ?
C18B C14B C15B C19B 4.4(5) . . . . ?
C14B C13B O16B C17B -175.6(4) . . . . ?
C12B C13B O16B C17B 5.0(6) . . . . ?
C13B C14B C18B N20B -125.4(4) . . . . ?
C15B C14B C18B N20B 56.7(5) . . . . ?
C10B C15B C19B N21B 121.3(4) . . . . ?
C14B C15B C19B N21B -61.9(5) . . . . ?
C14B C18B N20B C27B 93.3(5) . . . . ?
C14B C18B N20B C22B -79.4(5) . . . . ?
C15B C19B N21B C28B -84.1(4) . . . . ?
C15B C19B N21B C22B 73.0(5) . . . . ?
C27B N20B C22B N21B -114.2(4) . . . . ?
C18B N20B C22B N21B 59.2(5) . . . . ?
C27B N20B C22B C23B 116.1(4) . . . . ?
C18B N20B C22B C23B -70.5(4) . . . . ?
C27B N20B C22B C31B -2.5(4) . . . . ?
C18B N20B C22B C31B 170.9(3) . . . . ?
C28B N21B C22B N20B 105.8(4) . . . . ?
C19B N21B C22B N20B -53.4(5) . . . . ?
C28B N21B C22B C23B -128.5(4) . . . . ?
C19B N21B C22B C23B 72.3(5) . . . . ?
C28B N21B C22B C31B -5.8(4) . . . . ?
C19B N21B C22B C31B -165.0(3) . . . . ?
N20B C22B C23B O23B -54.5(6) . . . . ?
N21B C22B C23B O23B 176.5(4) . . . . ?
C31B C22B C23B O23B 58.4(6) . . . . ?
N20B C22B C23B O24B 125.0(4) . . . . ?
N21B C22B C23B O24B -3.9(6) . . . . ?
C31B C22B C23B O24B -122.1(4) . . . . ?
O23B C23B O24B C25B -10.1(11) . . . . ?
C22B C23B O24B C25B 170.4(8) . . . . ?
C23B O24B C25B C26B 168.4(11) . . . . ?
C22B N20B C27B O27B 178.9(4) . . . . ?
C18B N20B C27B O27B 5.7(6) . . . . ?
C22B N20B C27B N29B -2.9(4) . . . . ?
C18B N20B C27B N29B -176.1(3) . . . . ?
C22B N21B C28B O28B -177.0(4) . . . . ?
C19B N21B C28B O28B -18.2(6) . . . . ?
C22B N21B C28B N30B 2.4(4) . . . . ?
C19B N21B C28B N30B 161.3(3) . . . . ?
O27B C27B N29B C36B -4.4(6) . . . . ?
N20B C27B N29B C36B 177.4(3) . . . . ?
O27B C27B N29B C31B -174.1(4) . . . . ?
N20B C27B N29B C31B 7.7(4) . . . . ?
O28B C28B N30B C37B -24.1(6) . . . . ?
N21B C28B N30B C37B 156.5(3) . . . . ?
O28B C28B N30B C31B -178.1(4) . . . . ?
N21B C28B N30B C31B 2.5(4) . . . . ?
C27B N29B C31B N30B 101.7(4) . . . . ?
C36B N29B C31B N30B -67.5(5) . . . . ?
C27B N29B C31B C32B -131.5(4) . . . . ?
C36B N29B C31B C32B 59.3(5) . . . . ?
C27B N29B C31B C22B -8.7(4) . . . . ?
C36B N29B C31B C22B -178.0(3) . . . . ?
C28B N30B C31B N29B -115.9(3) . . . . ?
C37B N30B C31B N29B 91.1(4) . . . . ?
C28B N30B C31B C32B 115.6(4) . . . . ?
C37B N30B C31B C32B -37.4(5) . . . . ?
C28B N30B C31B C22B -5.8(4) . . . . ?
C37B N30B C31B C22B -158.8(3) . . . . ?
N20B C22B C31B N29B 6.5(4) . . . . ?
N21B C22B C31B N29B 125.8(3) . . . . ?
C23B C22B C31B N29B -109.2(4) . . . . ?
N20B C22B C31B N30B -112.7(3) . . . . ?
N21B C22B C31B N30B 6.7(4) . . . . ?
C23B C22B C31B N30B 131.6(4) . . . . ?
N20B C22B C31B C32B 128.8(3) . . . . ?
N21B C22B C31B C32B -111.9(3) . . . . ?
C23B C22B C31B C32B 13.1(5) . . . . ?
N29B C31B C32B O32B -8.2(6) . . . . ?
N30B C31B C32B O32B 121.2(5) . . . . ?
C22B C31B C32B O32B -124.3(5) . . . . ?
N29B C31B C32B O33B 174.9(3) . . . . ?
N30B C31B C32B O33B -55.7(4) . . . . ?
C22B C31B C32B O33B 58.8(4) . . . . ?
O32B C32B O33B C34B -3.7(7) . . . . ?
C31B C32B O33B C34B 173.1(4) . . . . ?
C32B O33B C34B C35B -163.3(6) . . . . ?
C27B N29B C36B N38B -100.8(4) . . . . ?
C31B N29B C36B N38B 67.5(5) . . . . ?
C28B N30B C37B N39B 117.4(4) . . . . ?
C31B N30B C37B N39B -91.7(4) . . . . ?
N29B C36B N38B C45B 112.4(4) . . . . ?
N29B C36B N38B C40B -91.8(4) . . . . ?
N30B C37B N39B C46B -104.3(4) . . . . ?
N30B C37B N39B C40B 67.4(5) . . . . ?
C46B N39B C40B N38B 107.2(4) . . . . ?
C37B N39B C40B N38B -65.2(5) . . . . ?
C46B N39B C40B C41B -127.7(4) . . . . ?
C37B N39B C40B C41B 59.9(5) . . . . ?
C46B N39B C40B C49B -4.0(4) . . . . ?
C37B N39B C40B C49B -176.4(3) . . . . ?
C45B N38B C40B N39B -112.6(4) . . . . ?
C36B N38B C40B N39B 89.8(4) . . . . ?
C45B N38B C40B C41B 121.5(4) . . . . ?
C36B N38B C40B C41B -36.2(5) . . . . ?
C45B N38B C40B C49B -1.5(4) . . . . ?
C36B N38B C40B C49B -159.1(3) . . . . ?
N39B C40B C41B O41B -3.2(6) . . . . ?
N38B C40B C41B O41B 124.5(5) . . . . ?
C49B C40B C41B O41B -119.8(5) . . . . ?
N39B C40B C41B O42B 179.0(4) . . . . ?
N38B C40B C41B O42B -53.3(5) . . . . ?
C49B C40B C41B O42B 62.4(5) . . . . ?
O41B C41B O42B C43B -8.9(8) . . . . ?
C40B C41B O42B C43B 168.8(5) . . . . ?
C41B O42B C43B C44B -172.6(6) . . . . ?
C40B N38B C45B O45B -178.2(4) . . . . ?
C36B N38B C45B O45B -19.4(5) . . . . ?
C40B N38B C45B N47B 0.0(4) . . . . ?
C36B N38B C45B N47B 158.8(3) . . . . ?
C37B N39B C46B O46B -4.4(6) . . . . ?
C40B N39B C46B O46B -177.2(3) . . . . ?
C37B N39B C46B N48B 176.3(3) . . . . ?
C40B N39B C46B N48B 3.5(4) . . . . ?
N48B C46B O46B H64A -76.9(11) . . . . ?
N39B C46B O46B H64A 103.9(11) . . . . ?
N48B C46B O46B H66A -137.4 . . . . ?
N39B C46B O46B H66A 43.4 . . . . ?
O45B C45B N47B C49B 179.9(4) . . . . ?
N38B C45B N47B C49B 1.8(4) . . . . ?
O45B C45B N47B C54B -18.1(6) . . . . ?
N38B C45B N47B C54B 163.8(3) . . . . ?
O46B C46B N48B C49B 179.5(3) . . . . ?
N39B C46B N48B C49B -1.2(4) . . . . ?
O46B C46B N48B C55B 9.8(6) . . . . ?
N39B C46B N48B C55B -170.9(3) . . . . ?
C45B N47B C49B N48B 108.9(4) . . . . ?
C54B N47B C49B N48B -53.2(5) . . . . ?
C45B N47B C49B C50B -127.9(4) . . . . ?
C54B N47B C49B C50B 70.0(5) . . . . ?
C45B N47B C49B C40B -2.6(4) . . . . ?
C54B N47B C49B C40B -164.7(3) . . . . ?
C46B N48B C49B N47B -113.2(4) . . . . ?
C55B N48B C49B N47B 56.4(5) . . . . ?
C46B N48B C49B C50B 123.2(4) . . . . ?
C55B N48B C49B C50B -67.2(5) . . . . ?
C46B N48B C49B C40B -1.2(4) . . . . ?
C55B N48B C49B C40B 168.4(3) . . . . ?
N39B C40B C49B N47B 121.7(3) . . . . ?
N38B C40B C49B N47B 2.4(4) . . . . ?
C41B C40B C49B N47B -117.0(4) . . . . ?
N39B C40B C49B N48B 3.0(4) . . . . ?
N38B C40B C49B N48B -116.3(3) . . . . ?
C41B C40B C49B N48B 124.3(4) . . . . ?
N39B C40B C49B C50B -116.9(4) . . . . ?
N38B C40B C49B C50B 123.8(3) . . . . ?
C41B C40B C49B C50B 4.4(5) . . . . ?
N47B C49B C50B O50B -7.0(7) . . . . ?
N48B C49B C50B O50B 118.4(5) . . . . ?
C40B C49B C50B O50B -125.1(5) . . . . ?
N47B C49B C50B O51B 170.4(4) . . . . ?
N48B C49B C50B O51B -64.2(5) . . . . ?
C40B C49B C50B O51B 52.4(5) . . . . ?
O50B C50B O51B C52B -3.5(9) . . . . ?
C49B C50B O51B C52B 179.1(5) . . . . ?
C50B O51B C52B C53B 93.3(8) . . . . ?
C45B N47B C54B C56B -86.3(5) . . . . ?
C49B N47B C54B C56B 74.0(4) . . . . ?
C46B N48B C55B C57B 90.9(4) . . . . ?
C49B N48B C55B C57B -77.6(4) . . . . ?
N47B C54B C56B C57B -60.9(5) . . . . ?
N47B C54B C56B C61B 120.4(4) . . . . ?
C61B C56B C57B C58B 1.3(6) . . . . ?
C54B C56B C57B C58B -177.4(4) . . . . ?
C61B C56B C57B C55B -178.7(4) . . . . ?
C54B C56B C57B C55B 2.6(6) . . . . ?
N48B C55B C57B C58B -122.7(4) . . . . ?
N48B C55B C57B C56B 57.3(5) . . . . ?
C56B C57B C58B C59B 0.0(6) . . . . ?
C55B C57B C58B C59B 179.9(4) . . . . ?
C56B C57B C58B N64B -174.9(4) . . . . ?
C55B C57B C58B N64B 5.1(6) . . . . ?
C57B C58B C59B C60B -0.7(6) . . . . ?
N64B C58B C59B C60B 174.4(4) . . . . ?
C58B C59B C60B C61B 0.2(6) . . . . ?
C59B C60B C61B O62B -179.5(4) . . . . ?
C59B C60B C61B C56B 1.1(6) . . . . ?
C57B C56B C61B O62B 178.7(3) . . . . ?
C54B C56B C61B O62B -2.6(5) . . . . ?
C57B C56B C61B C60B -1.9(6) . . . . ?
C54B C56B C61B C60B 176.9(4) . . . . ?
C60B C61B O62B C63B -1.6(6) . . . . ?
C56B C61B O62B C63B 177.8(4) . . . . ?
C59B C58B N64B C65B 110.3(4) . . . . ?
C57B C58B N64B C65B -74.8(5) . . . . ?
C58B N64B C65B O65B 19.7(6) . . . . ?
C58B N64B C65B N66B -164.0(4) . . . . ?
O65B C65B N66B C67B -5.6(7) . . . . ?
N64B C65B N66B C67B 178.1(4) . . . . ?
C65B N66B C67B C68B -22.0(7) . . . . ?
C65B N66B C67B C72B 160.0(4) . . . . ?
C72B C67B C68B C69B -1.9(8) . . . . ?
N66B C67B C68B C69B -180.0(5) . . . . ?
C67B C68B C69B C70B 1.7(10) . . . . ?
C68B C69B C70B C71B 0.1(11) . . . . ?
C69B C70B C71B C72B -1.6(11) . . . . ?
C70B C71B C72B C67B 1.4(9) . . . . ?
C68B C67B C72B C71B 0.4(7) . . . . ?
N66B C67B C72B C71B 178.6(4) . . . . ?
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 0.250 0.250 0.000 731.4 71.9
2 0.750 0.750 0.000 731.4 71.9
3 0.250 0.750 0.500 731.4 71.9
4 0.750 0.250 0.500 731.4 71.9
