#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/78/7217898.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_7217898
loop_
_publ_author_name
'Yang, Bo'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
'Wei, Gang'
_publ_section_title
;
 Inclusion of 4-pyrrolidinopyridine derivatives in a symmetrical
 α,α',δ,δ'-tetramethyl-cucurbit[6]uril and a Ba2+-driven
 pseudorotaxane with characteristic UV absorption changes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07314B
_journal_year                    2014
_chemical_formula_sum            'C138 H158 N76 O36'
_chemical_formula_weight         3457.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.608(4)
_cell_angle_beta                 104.969(4)
_cell_angle_gamma                111.880(5)
_cell_formula_units_Z            1
_cell_length_a                   14.6042(7)
_cell_length_b                   18.9617(10)
_cell_length_c                   22.6534(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.02
_cell_volume                     5465.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.2280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39108
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1806.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         19294
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                6224
_reflns_number_total             19171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07314b2.cif
_cod_data_source_block           140315c
_cod_original_cell_volume        5465.3(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7217898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2909(4) 0.3807(3) 0.3295(2) 0.0438(16) Uani 1 1 d .
H1A H 0.2649 0.4209 0.3286 0.053 Uiso 1 1 calc R
H1B H 0.3665 0.4064 0.3436 0.053 Uiso 1 1 calc R
C2 C 0.3248(5) 0.3210(3) 0.2408(3) 0.0417(16) Uani 1 1 d .
C3 C 0.3298(4) 0.2790(4) 0.1343(3) 0.0512(18) Uani 1 1 d .
H3A H 0.3083 0.2985 0.0978 0.061 Uiso 1 1 calc R
H3B H 0.4041 0.3100 0.1551 0.061 Uiso 1 1 calc R
C4 C 0.3837(5) 0.1727(4) 0.1407(3) 0.0549(19) Uani 1 1 d .
C5 C 0.4095(5) 0.0503(5) 0.1301(3) 0.066(2) Uani 1 1 d .
H5A H 0.4036 0.0151 0.0933 0.079 Uiso 1 1 calc R
H5B H 0.4822 0.0870 0.1487 0.079 Uiso 1 1 calc R
C6 C 0.4375(5) 0.0275(5) 0.2362(3) 0.065(2) Uani 1 1 d .
C7 C 0.4504(5) -0.0370(5) 0.3260(3) 0.067(2) Uani 1 1 d .
H7A H 0.4566 -0.0863 0.3217 0.080 Uiso 1 1 calc R
H7B H 0.5202 0.0050 0.3414 0.080 Uiso 1 1 calc R
C8 C 0.4404(5) 0.0290(4) 0.4217(3) 0.0497(17) Uani 1 1 d .
C9 C 0.4100(4) 0.0641(3) 0.5225(2) 0.0429(16) Uani 1 1 d .
H9A H 0.4055 0.0346 0.5548 0.051 Uiso 1 1 calc R
H9B H 0.4814 0.1030 0.5344 0.051 Uiso 1 1 calc R
C10 C 0.3754(4) 0.1795(3) 0.5155(2) 0.0348(14) Uani 1 1 d .
C11 C 0.3224(4) 0.2864(3) 0.5237(2) 0.0358(14) Uani 1 1 d .
H11A H 0.3964 0.3201 0.5373 0.043 Uiso 1 1 calc R
H11B H 0.2927 0.3047 0.5525 0.043 Uiso 1 1 calc R
C12 C 0.3291(4) 0.3336(3) 0.4252(2) 0.0294(13) Uani 1 1 d .
C13 C 0.1643(4) 0.2832(3) 0.4403(2) 0.0403(15) Uani 1 1 d .
H13 H 0.1518 0.3140 0.4726 0.048 Uiso 1 1 calc R
C14 C 0.1528(4) 0.3131(3) 0.3792(3) 0.0418(15) Uani 1 1 d .
H14 H 0.1331 0.3572 0.3822 0.050 Uiso 1 1 calc R
C15 C 0.1546(4) 0.3154(4) 0.2204(3) 0.0464(17) Uani 1 1 d .
H15 H 0.1396 0.3616 0.2198 0.056 Uiso 1 1 calc R
C16 C 0.1688(4) 0.2855(3) 0.1570(3) 0.0432(16) Uani 1 1 d .
H16 H 0.1611 0.3180 0.1270 0.052 Uiso 1 1 calc R
C17 C 0.2243(4) 0.1411(4) 0.0596(2) 0.0499(18) Uani 1 1 d .
C18 C 0.2197(5) 0.1731(4) 0.0003(3) 0.067(2) Uani 1 1 d .
H18A H 0.1641 0.1343 -0.0349 0.100 Uiso 1 1 calc R
H18B H 0.2848 0.1858 -0.0076 0.100 Uiso 1 1 calc R
H18C H 0.2074 0.2193 0.0063 0.100 Uiso 1 1 calc R
C19 C 0.2503(5) 0.0664(4) 0.0596(3) 0.061(2) Uani 1 1 d .
C20 C 0.2609(5) 0.0346(4) -0.0017(3) 0.068(2) Uani 1 1 d .
H20A H 0.1953 0.0163 -0.0348 0.102 Uiso 1 1 calc R
H20B H 0.2808 -0.0079 0.0026 0.102 Uiso 1 1 calc R
H20C H 0.3133 0.0754 -0.0117 0.102 Uiso 1 1 calc R
C21 C 0.2982(5) -0.0732(4) 0.1552(3) 0.059(2) Uani 1 1 d .
H21 H 0.3079 -0.1066 0.1232 0.071 Uiso 1 1 calc R
C22 C 0.3138(5) -0.0995(4) 0.2187(3) 0.0581(19) Uani 1 1 d .
H22 H 0.3324 -0.1442 0.2171 0.070 Uiso 1 1 calc R
C23 C 0.3122(6) -0.0982(4) 0.3776(3) 0.066(2) Uani 1 1 d .
H23 H 0.3292 -0.1435 0.3787 0.079 Uiso 1 1 calc R
C24 C 0.3046(5) -0.0657(3) 0.4429(3) 0.0468(17) Uani 1 1 d .
H24 H 0.3163 -0.0972 0.4729 0.056 Uiso 1 1 calc R
C25 C 0.2492(4) 0.0773(3) 0.5406(2) 0.0373(14) Uani 1 1 d U
C26 C 0.2686(5) 0.0574(4) 0.6033(3) 0.0534(18) Uani 1 1 d .
H26A H 0.2047 0.0389 0.6129 0.080 Uiso 1 1 calc R
H26B H 0.3197 0.1032 0.6349 0.080 Uiso 1 1 calc R
H26C H 0.2939 0.0174 0.6022 0.080 Uiso 1 1 calc R
C27 C 0.2199(4) 0.1504(3) 0.5394(2) 0.0372(14) Uani 1 1 d U
C28 C 0.2051(4) 0.1821(4) 0.5985(3) 0.0468(16) Uani 1 1 d .
H28A H 0.1472 0.1427 0.6055 0.070 Uiso 1 1 calc R
H28B H 0.1914 0.2273 0.5942 0.070 Uiso 1 1 calc R
H28C H 0.2673 0.1963 0.6335 0.070 Uiso 1 1 calc R
C29 C 0.0563(4) 0.1579(4) 0.4653(3) 0.0545(19) Uani 1 1 d .
H29A H 0.0606 0.1927 0.5018 0.065 Uiso 1 1 calc R
H29B H -0.0158 0.1202 0.4461 0.065 Uiso 1 1 calc R
C30 C 0.0269(4) 0.1831(4) 0.3572(3) 0.058(2) Uani 1 1 d .
C31 C 0.0151(4) 0.2510(4) 0.2701(2) 0.0479(17) Uani 1 1 d .
H31A H 0.0070 0.2996 0.2755 0.058 Uiso 1 1 calc R
H31B H -0.0541 0.2083 0.2545 0.058 Uiso 1 1 calc R
C32 C 0.0260(4) 0.1888(4) 0.1711(3) 0.0479(17) Uani 1 1 d .
C33 C 0.0874(5) 0.0366(4) 0.0711(2) 0.0446(17) Uani 1 1 d .
C34 C 0.1426(5) -0.0697(4) 0.0761(3) 0.060(2) Uani 1 1 d .
H34A H 0.1657 -0.0915 0.0451 0.073 Uiso 1 1 calc R
H34B H 0.0679 -0.1000 0.0649 0.073 Uiso 1 1 calc R
C35 C 0.1419(6) -0.1114(4) 0.1760(3) 0.059(2) Uani 1 1 d .
C36 C 0.1741(5) -0.1666(4) 0.2678(3) 0.060(2) Uani 1 1 d .
H36A H 0.1999 -0.2069 0.2673 0.072 Uiso 1 1 calc R
H36B H 0.0984 -0.1922 0.2529 0.072 Uiso 1 1 calc R
C37 C 0.1409(6) -0.1115(4) 0.3624(3) 0.062(2) Uani 1 1 d .
C38 C 0.1484(5) -0.0638(4) 0.4725(3) 0.057(2) Uani 1 1 d .
H38A H 0.0746 -0.0984 0.4548 0.068 Uiso 1 1 calc R
H38B H 0.1777 -0.0804 0.5089 0.068 Uiso 1 1 calc R
C39 C 0.0844(5) 0.0380(4) 0.4647(3) 0.0496(19) Uani 1 1 d .
C40 C 0.8831(5) 0.9483(4) 0.1728(3) 0.073(2) Uani 1 1 d .
H40A H 0.9097 0.9202 0.1483 0.088 Uiso 1 1 calc R
H40B H 0.8814 0.9927 0.1558 0.088 Uiso 1 1 calc R
C41 C 0.7771(6) 0.8959(6) 0.1726(3) 0.134(3) Uani 1 1 d .
H41A H 0.7290 0.9201 0.1612 0.161 Uiso 1 1 calc R
H41B H 0.7503 0.8464 0.1425 0.161 Uiso 1 1 calc R
C42 C 0.7882(6) 0.8842(6) 0.2340(3) 0.134(3) Uani 1 1 d .
H42A H 0.7817 0.8314 0.2339 0.161 Uiso 1 1 calc R
H42B H 0.7327 0.8900 0.2471 0.161 Uiso 1 1 calc R
C43 C 0.8888(5) 0.9397(5) 0.2786(3) 0.106(4) Uani 1 1 d .
H43A H 0.8809 0.9791 0.3055 0.128 Uiso 1 1 calc R
H43B H 0.9226 0.9133 0.3045 0.128 Uiso 1 1 calc R
C44 C 1.0485(5) 1.0239(4) 0.2611(3) 0.0570(19) Uani 1 1 d .
C45 C 1.1054(5) 1.0586(4) 0.2212(3) 0.061(2) Uani 1 1 d .
H45 H 1.0697 1.0489 0.1787 0.073 Uiso 1 1 calc R
C46 C 1.2062(5) 1.1034(4) 0.2427(3) 0.061(2) Uani 1 1 d .
H46 H 1.2410 1.1225 0.2149 0.074 Uiso 1 1 calc R
C47 C 1.2116(5) 1.0943(4) 0.3444(3) 0.080(3) Uani 1 1 d .
H47 H 1.2495 1.1078 0.3870 0.097 Uiso 1 1 calc R
C48 C 1.1078(5) 1.0461(4) 0.3246(3) 0.078(3) Uani 1 1 d .
H48 H 1.0760 1.0279 0.3538 0.094 Uiso 1 1 calc R
C49 C 1.1920(5) 0.4043(4) 0.6311(3) 0.0489(17) Uani 1 1 d .
C50 C 1.0443(4) 0.3236(4) 0.6621(3) 0.0507(18) Uani 1 1 d .
H50A H 1.0449 0.3127 0.7030 0.061 Uiso 1 1 calc R
H50B H 1.0527 0.2821 0.6380 0.061 Uiso 1 1 calc R
C51 C 0.8846(5) 0.2850(4) 0.5675(3) 0.0512(18) Uani 1 1 d .
C52 C 0.7091(5) 0.2521(4) 0.4971(3) 0.0592(19) Uani 1 1 d .
H52A H 0.6455 0.2254 0.5065 0.071 Uiso 1 1 calc R
H52B H 0.7238 0.2126 0.4753 0.071 Uiso 1 1 calc R
C53 C 0.7117(4) 0.2979(4) 0.3999(3) 0.0435(16) Uani 1 1 d .
C54 C 0.6619(5) 0.3396(3) 0.3009(3) 0.0534(18) Uani 1 1 d .
H54A H 0.6736 0.2960 0.2832 0.064 Uiso 1 1 calc R
H54B H 0.5912 0.3314 0.2783 0.064 Uiso 1 1 calc R
C55 C 0.8297(5) 0.4178(4) 0.2852(3) 0.0508(17) Uani 1 1 d .
C56 C 1.2836(4) 0.5186(3) 0.7141(2) 0.0375(14) Uani 1 1 d .
C57 C 1.3865(4) 0.5375(4) 0.7652(3) 0.062(2) Uani 1 1 d .
H57A H 1.3891 0.5668 0.8036 0.094 Uiso 1 1 calc R
H57B H 1.4437 0.5679 0.7523 0.094 Uiso 1 1 calc R
H57C H 1.3914 0.4898 0.7719 0.094 Uiso 1 1 calc R
C58 C 1.1795(4) 0.4615(4) 0.7261(3) 0.0471(17) Uani 1 1 d .
C59 C 1.2031(5) 0.4351(4) 0.7872(3) 0.073(2) Uani 1 1 d .
H59A H 1.2347 0.4796 0.8222 0.110 Uiso 1 1 calc R
H59B H 1.2501 0.4107 0.7873 0.110 Uiso 1 1 calc R
H59C H 1.1393 0.3984 0.7905 0.110 Uiso 1 1 calc R
C60 C 0.8914(5) 0.3540(4) 0.6609(3) 0.0512(18) Uani 1 1 d .
H60 H 0.8812 0.3308 0.6964 0.061 Uiso 1 1 calc R
C61 C 0.7847(4) 0.3343(4) 0.6095(3) 0.0533(19) Uani 1 1 d .
H61 H 0.7262 0.3007 0.6213 0.064 Uiso 1 1 calc R
C62 C 0.6263(4) 0.3431(3) 0.4588(3) 0.0375(14) Uani 1 1 d .
H62 H 0.5591 0.3091 0.4619 0.045 Uiso 1 1 calc R
C63 C 0.6133(4) 0.3705(3) 0.3972(3) 0.0371(14) Uani 1 1 d .
H63 H 0.5398 0.3483 0.3709 0.045 Uiso 1 1 calc R
C64 C 1.0237(4) 0.4889(4) 0.7355(3) 0.0539(18) Uani 1 1 d .
H64A H 1.0165 0.5361 0.7503 0.065 Uiso 1 1 calc R
H64B H 1.0222 0.4602 0.7683 0.065 Uiso 1 1 calc R
C65 C 0.8658(6) 0.4679(5) 0.6487(3) 0.0540(18) Uani 1 1 d .
C66 C 0.6890(4) 0.4172(4) 0.5714(3) 0.0478(16) Uani 1 1 d .
H66A H 0.6279 0.3756 0.5743 0.057 Uiso 1 1 calc R
H66B H 0.6917 0.4665 0.5911 0.057 Uiso 1 1 calc R
C67 C 0.6891(4) 0.4798(4) 0.4840(3) 0.0436(15) Uani 1 1 d U
C68 C 0.6431(4) 0.5051(4) 0.3753(3) 0.0435(15) Uani 1 1 d .
H68A H 0.6470 0.5528 0.3988 0.052 Uiso 1 1 calc R
H68B H 0.5747 0.4792 0.3433 0.052 Uiso 1 1 calc R
C099 C 0.0618(5) 0.1582(4) 0.0714(3) 0.057(2) Uani 1 1 d .
H09A H -0.0114 0.1221 0.0569 0.068 Uiso 1 1 calc R
H09B H 0.0724 0.1919 0.0424 0.068 Uiso 1 1 calc R
N1 N 0.2543(3) 0.3331(3) 0.2675(2) 0.0362(12) Uani 1 1 d .
N2 N 0.2736(3) 0.2899(3) 0.1779(2) 0.0524(15) Uani 1 1 d .
N3 N 0.3115(4) 0.1989(3) 0.1137(2) 0.0535(15) Uani 1 1 d .
N4 N 0.3471(4) 0.0938(3) 0.1101(2) 0.0564(16) Uani 1 1 d .
N5 N 0.3804(4) 0.0057(3) 0.1743(2) 0.0634(17) Uani 1 1 d .
N6 N 0.3932(4) -0.0310(3) 0.2645(2) 0.0580(16) Uani 1 1 d .
N7 N 0.3963(4) -0.0321(3) 0.3707(2) 0.0520(15) Uani 1 1 d .
N8 N 0.3850(4) 0.0109(3) 0.4626(2) 0.0458(13) Uani 1 1 d .
N9 N 0.3419(3) 0.1036(3) 0.5207(2) 0.0364(12) Uani 1 1 d .
N10 N 0.3083(3) 0.2077(3) 0.5260(2) 0.0334(11) Uani 1 1 d .
N11 N 0.2720(3) 0.2913(3) 0.45948(19) 0.0362(12) Uani 1 1 d .
N12 N 0.2579(3) 0.3361(3) 0.3738(2) 0.0407(12) Uani 1 1 d .
N13 N 0.0719(3) 0.2444(3) 0.3309(2) 0.0469(14) Uani 1 1 d .
N14 N 0.0680(3) 0.2492(3) 0.2237(2) 0.0445(13) Uani 1 1 d .
N15 N 0.0877(3) 0.2059(3) 0.1340(2) 0.0568(16) Uani 1 1 d .
N16 N 0.1244(3) 0.1145(3) 0.0711(2) 0.0444(13) Uani 1 1 d .
N17 N 0.1615(4) 0.0101(3) 0.0722(2) 0.0504(14) Uani 1 1 d .
N18 N 0.1933(4) -0.0793(3) 0.1372(2) 0.0577(16) Uani 1 1 d .
N19 N 0.2088(4) -0.1190(3) 0.2259(2) 0.0553(15) Uani 1 1 d .
N20 N 0.2114(4) -0.1192(3) 0.3341(2) 0.0603(16) Uani 1 1 d .
N21 N 0.1989(4) -0.0723(3) 0.4258(2) 0.0553(15) Uani 1 1 d .
N22 N 0.1593(4) 0.0137(3) 0.4925(2) 0.0422(13) Uani 1 1 d .
N23 N 0.1212(3) 0.1166(3) 0.4854(2) 0.0466(14) Uani 1 1 d .
N24 N 0.0876(3) 0.2039(3) 0.4201(2) 0.0514(15) Uani 1 1 d .
N25 N 0.9471(4) 0.9738(3) 0.2392(2) 0.0633(18) Uani 1 1 d .
N26 N 1.2598(4) 1.1221(3) 0.3047(2) 0.0584(16) Uani 1 1 d .
H26 H 1.3255 1.1522 0.3184 0.070 Uiso 1 1 calc R
N27 N 1.2764(4) 0.4748(3) 0.6555(2) 0.0454(13) Uani 1 1 d .
N28 N 1.1318(3) 0.3976(3) 0.6705(2) 0.0416(13) Uani 1 1 d .
N29 N 0.9440(4) 0.3235(3) 0.6301(3) 0.0534(14) Uani 1 1 d .
N30 N 0.7931(4) 0.2929(3) 0.5553(2) 0.0507(14) Uani 1 1 d .
N31 N 0.6914(3) 0.3020(3) 0.4552(2) 0.0480(14) Uani 1 1 d .
N32 N 0.6734(3) 0.3423(3) 0.3675(2) 0.0452(14) Uani 1 1 d .
N33 N 0.7360(3) 0.4123(3) 0.2930(2) 0.0452(13) Uani 1 1 d .
N34 N 0.6548(4) 0.4540(3) 0.4179(2) 0.0481(14) Uani 1 1 d .
N35 N 0.6775(3) 0.4152(3) 0.5067(2) 0.0409(12) Uani 1 1 d .
N36 N 0.7816(4) 0.4088(3) 0.6064(2) 0.0560(15) Uani 1 1 d .
N37 N 0.9347(4) 0.4413(3) 0.6794(2) 0.0450(13) Uani 1 1 d .
N38 N 1.1226(4) 0.5106(3) 0.7260(2) 0.0436(13) Uani 1 1 d .
O1 O 0.4158(3) 0.3366(2) 0.26884(18) 0.0523(12) Uani 1 1 d .
O2 O 0.4651(3) 0.2103(3) 0.18329(19) 0.0681(15) Uani 1 1 d .
O3 O 0.5149(3) 0.0888(3) 0.2637(2) 0.0706(15) Uani 1 1 d .
O4 O 0.5188(3) 0.0909(3) 0.43199(18) 0.0549(12) Uani 1 1 d .
O5 O 0.4535(3) 0.2148(2) 0.5015(2) 0.0545(12) Uani 1 1 d .
O6 O 0.4214(3) 0.3605(2) 0.43711(17) 0.0433(11) Uani 1 1 d .
O7 O 0.0481(4) -0.1317(2) 0.1666(2) 0.0669(14) Uani 1 1 d .
O8 O -0.0021(3) -0.0033(3) 0.07088(17) 0.0586(13) Uani 1 1 d .
O9 O -0.0564(3) 0.1282(3) 0.15775(19) 0.0578(13) Uani 1 1 d .
O10 O -0.0529(3) 0.1259(3) 0.33114(19) 0.0766(17) Uani 1 1 d .
O11 O -0.0021(3) -0.0051(3) 0.42720(17) 0.0652(15) Uani 1 1 d .
O12 O 0.0469(4) -0.1359(3) 0.3380(2) 0.0813(18) Uani 1 1 d .
O13 O 1.1684(3) 0.3564(3) 0.58357(19) 0.0582(12) Uani 1 1 d .
O14 O 0.9123(3) 0.2485(3) 0.5317(2) 0.0687(14) Uani 1 1 d .
O15 O 0.7552(3) 0.2599(2) 0.3817(2) 0.0609(13) Uani 1 1 d .
O16 O 0.8601(3) 0.3663(3) 0.2868(2) 0.0639(13) Uani 1 1 d .
O17 O 0.7208(3) 0.5452(3) 0.51259(19) 0.0571(12) Uani 1 1 d U
O18 O 0.8790(4) 0.5366(3) 0.6600(2) 0.0723(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 0.0016 '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
N1 C1 N12 112.5(5) . .
N1 C1 H1A 109.1 . .
N12 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
N12 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
O1 C2 N2 126.7(6) . .
O1 C2 N1 125.7(5) . .
N2 C2 N1 107.5(5) . .
N3 C3 N2 113.5(5) . .
N3 C3 H3A 108.9 . .
N2 C3 H3A 108.9 . .
N3 C3 H3B 108.9 . .
N2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
O2 C4 N3 126.5(7) . .
O2 C4 N4 125.8(8) . .
N3 C4 N4 107.7(6) . .
N5 C5 N4 114.6(5) . .
N5 C5 H5A 108.6 . .
N4 C5 H5A 108.6 . .
N5 C5 H5B 108.6 . .
N4 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
O3 C6 N5 127.0(7) . .
O3 C6 N6 124.6(6) . .
N5 C6 N6 108.4(6) . .
N7 C7 N6 110.4(5) . .
N7 C7 H7A 109.6 . .
N6 C7 H7A 109.6 . .
N7 C7 H7B 109.6 . .
N6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
O4 C8 N7 127.3(6) . .
O4 C8 N8 124.0(6) . .
N7 C8 N8 108.6(5) . .
N9 C9 N8 113.6(4) . .
N9 C9 H9A 108.8 . .
N8 C9 H9A 108.8 . .
N9 C9 H9B 108.8 . .
N8 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
O5 C10 N10 126.0(5) . .
O5 C10 N9 124.8(6) . .
N10 C10 N9 109.2(5) . .
N10 C11 N11 111.5(4) . .
N10 C11 H11A 109.3 . .
N11 C11 H11A 109.3 . .
N10 C11 H11B 109.3 . .
N11 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O6 C12 N12 126.8(5) . .
O6 C12 N11 127.1(5) . .
N12 C12 N11 106.1(4) . .
N24 C13 N11 113.9(5) . .
N24 C13 C14 103.5(4) . .
N11 C13 C14 103.4(4) . .
N24 C13 H13 111.8 . .
N11 C13 H13 111.8 . .
C14 C13 H13 111.8 . .
N13 C14 N12 113.9(5) . .
N13 C14 C13 103.7(4) . .
N12 C14 C13 102.1(4) . .
N13 C14 H14 112.1 . .
N12 C14 H14 112.1 . .
C13 C14 H14 112.1 . .
N14 C15 N1 114.6(4) . .
N14 C15 C16 102.8(5) . .
N1 C15 C16 103.4(5) . .
N14 C15 H15 111.8 . .
N1 C15 H15 111.8 . .
C16 C15 H15 111.8 . .
N2 C16 N15 113.7(5) . .
N2 C16 C15 102.5(4) . .
N15 C16 C15 103.4(4) . .
N2 C16 H16 112.2 . .
N15 C16 H16 112.2 . .
C15 C16 H16 112.2 . .
N16 C17 N3 113.1(5) . .
N16 C17 C18 112.0(5) . .
N3 C17 C18 110.2(5) . .
N16 C17 C19 103.0(5) . .
N3 C17 C19 101.6(5) . .
C18 C17 C19 116.5(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 N17 113.7(5) . .
N4 C19 C20 110.8(6) . .
N17 C19 C20 111.5(5) . .
N4 C19 C17 103.8(5) . .
N17 C19 C17 102.4(5) . .
C20 C19 C17 114.1(5) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N18 C21 N5 115.8(6) . .
N18 C21 C22 104.5(5) . .
N5 C21 C22 101.4(5) . .
N18 C21 H21 111.4 . .
N5 C21 H21 111.4 . .
C22 C21 H21 111.4 . .
N6 C22 N19 112.1(5) . .
N6 C22 C21 104.6(5) . .
N19 C22 C21 101.0(5) . .
N6 C22 H22 112.8 . .
N19 C22 H22 112.8 . .
C21 C22 H22 112.8 . .
N20 C23 N7 115.7(5) . .
N20 C23 C24 104.1(6) . .
N7 C23 C24 102.6(5) . .
N20 C23 H23 111.3 . .
N7 C23 H23 111.3 . .
C24 C23 H23 111.3 . .
N8 C24 N21 116.5(5) . .
N8 C24 C23 103.0(5) . .
N21 C24 C23 102.7(5) . .
N8 C24 H24 111.3 . .
N21 C24 H24 111.3 . .
C23 C24 H24 111.3 . .
N22 C25 N9 112.1(4) . .
N22 C25 C26 111.7(4) . .
N9 C25 C26 113.4(5) . .
N22 C25 C27 103.7(4) . .
N9 C25 C27 101.4(4) . .
C26 C25 C27 113.6(5) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N10 C27 N23 113.4(4) . .
N10 C27 C28 112.4(4) . .
N23 C27 C28 111.8(5) . .
N10 C27 C25 102.2(4) . .
N23 C27 C25 101.0(4) . .
C28 C27 C25 115.4(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N23 C29 N24 112.8(5) . .
N23 C29 H29A 109.0 . .
N24 C29 H29A 109.0 . .
N23 C29 H29B 109.0 . .
N24 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
O10 C30 N13 126.0(5) . .
O10 C30 N24 127.0(6) . .
N13 C30 N24 106.9(5) . .
N13 C31 N14 112.5(5) . .
N13 C31 H31A 109.1 . .
N14 C31 H31A 109.1 . .
N13 C31 H31B 109.1 . .
N14 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
O9 C32 N15 124.3(6) . .
O9 C32 N14 126.6(6) . .
N15 C32 N14 109.1(5) . .
O8 C33 N17 125.1(6) . .
O8 C33 N16 124.0(7) . .
N17 C33 N16 110.9(5) . .
N17 C34 N18 115.7(5) . .
N17 C34 H34A 108.4 . .
N18 C34 H34A 108.4 . .
N17 C34 H34B 108.4 . .
N18 C34 H34B 108.4 . .
H34A C34 H34B 107.4 . .
O7 C35 N19 125.2(7) . .
O7 C35 N18 125.0(7) . .
N19 C35 N18 109.8(6) . .
N19 C36 N20 112.0(5) . .
N19 C36 H36A 109.2 . .
N20 C36 H36A 109.2 . .
N19 C36 H36B 109.2 . .
N20 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
O12 C37 N20 126.8(6) . .
O12 C37 N21 126.5(7) . .
N20 C37 N21 106.6(6) . .
N22 C38 N21 114.1(4) . .
N22 C38 H38A 108.7 . .
N21 C38 H38A 108.7 . .
N22 C38 H38B 108.7 . .
N21 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
O11 C39 N23 125.7(7) . .
O11 C39 N22 124.9(7) . .
N23 C39 N22 109.4(5) . .
N25 C40 C41 104.3(5) . .
N25 C40 H40A 110.9 . .
C41 C40 H40A 110.9 . .
N25 C40 H40B 110.9 . .
C41 C40 H40B 110.9 . .
H40A C40 H40B 108.9 . .
C42 C41 C40 106.7(6) . .
C42 C41 H41A 110.4 . .
C40 C41 H41A 110.4 . .
C42 C41 H41B 110.4 . .
C40 C41 H41B 110.4 . .
H41A C41 H41B 108.6 . .
C41 C42 C43 111.5(6) . .
C41 C42 H42A 109.3 . .
C43 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
C43 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
N25 C43 C42 103.6(5) . .
N25 C43 H43A 111.0 . .
C42 C43 H43A 111.0 . .
N25 C43 H43B 111.0 . .
C42 C43 H43B 111.0 . .
H43A C43 H43B 109.0 . .
N25 C44 C48 122.9(6) . .
N25 C44 C45 123.0(5) . .
C48 C44 C45 114.1(5) . .
C46 C45 C44 122.4(6) . .
C46 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
C45 C46 N26 120.5(6) . .
C45 C46 H46 119.7 . .
N26 C46 H46 119.7 . .
N26 C47 C48 121.7(6) . .
N26 C47 H47 119.2 . .
C48 C47 H47 119.2 . .
C47 C48 C44 120.9(6) . .
C47 C48 H48 119.5 . .
C44 C48 H48 119.5 . .
O13 C49 N27 128.8(6) . .
O13 C49 N28 124.2(6) . .
N27 C49 N28 106.9(5) . .
N28 C50 N29 112.7(5) . .
N28 C50 H50A 109.1 . .
N29 C50 H50A 109.1 . .
N28 C50 H50B 109.1 . .
N29 C50 H50B 109.1 . .
H50A C50 H50B 107.8 . .
O14 C51 N30 128.1(6) . .
O14 C51 N29 124.2(6) . .
N30 C51 N29 107.6(7) . .
N30 C52 N31 114.4(5) . .
N30 C52 H52A 108.7 . .
N31 C52 H52A 108.7 . .
N30 C52 H52B 108.7 . .
N31 C52 H52B 108.7 . .
H52A C52 H52B 107.6 . .
O15 C53 N32 125.7(6) . .
O15 C53 N31 126.3(6) . .
N32 C53 N31 108.0(6) . .
N33 C54 N32 111.2(4) . .
N33 C54 H54A 109.4 . .
N32 C54 H54A 109.4 . .
N33 C54 H54B 109.4 . .
N32 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
O16 C55 N38 127.5(6) . 2_766
O16 C55 N33 125.0(6) . .
N38 C55 N33 107.5(6) 2_766 .
N27 C56 N33 112.3(4) . 2_766
N27 C56 C57 111.4(5) . .
N33 C56 C57 112.7(5) 2_766 .
N27 C56 C58 101.6(4) . .
N33 C56 C58 102.4(5) 2_766 .
C57 C56 C58 115.7(4) . .
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 . .
N28 C58 N38 112.7(5) . .
N28 C58 C59 113.2(5) . .
N38 C58 C59 113.2(5) . .
N28 C58 C56 102.2(4) . .
N38 C58 C56 101.6(5) . .
C59 C58 C56 112.8(5) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N29 C60 N37 116.1(5) . .
N29 C60 C61 104.8(5) . .
N37 C60 C61 100.9(5) . .
N29 C60 H60 111.5 . .
N37 C60 H60 111.5 . .
C61 C60 H60 111.5 . .
N30 C61 N36 116.6(5) . .
N30 C61 C60 102.2(5) . .
N36 C61 C60 105.0(5) . .
N30 C61 H61 110.8 . .
N36 C61 H61 110.8 . .
C60 C61 H61 110.8 . .
N35 C62 N31 114.1(4) . .
N35 C62 C63 103.6(4) . .
N31 C62 C63 102.8(5) . .
N35 C62 H62 111.9 . .
N31 C62 H62 111.9 . .
C63 C62 H62 111.9 . .
N34 C63 N32 115.1(5) . .
N34 C63 C62 103.5(4) . .
N32 C63 C62 103.7(5) . .
N34 C63 H63 111.3 . .
N32 C63 H63 111.3 . .
C62 C63 H63 111.3 . .
N38 C64 N37 114.0(5) . .
N38 C64 H64A 108.7 . .
N37 C64 H64A 108.7 . .
N38 C64 H64B 108.7 . .
N37 C64 H64B 108.7 . .
H64A C64 H64B 107.6 . .
O18 C65 N36 125.7(7) . .
O18 C65 N37 123.7(6) . .
N36 C65 N37 110.6(7) . .
N35 C66 N36 114.2(5) . .
N35 C66 H66A 108.7 . .
N36 C66 H66A 108.7 . .
N35 C66 H66B 108.7 . .
N36 C66 H66B 108.7 . .
H66A C66 H66B 107.6 . .
O17 C67 N35 128.2(6) . .
O17 C67 N34 125.8(6) . .
N35 C67 N34 106.0(5) . .
N34 C68 N27 112.3(5) . 2_766
N34 C68 H68A 109.1 . .
N27 C68 H68A 109.1 2_766 .
N34 C68 H68B 109.1 . .
N27 C68 H68B 109.1 2_766 .
H68A C68 H68B 107.9 . .
N16 C099 N15 112.3(5) . .
N16 C099 H09A 109.1 . .
N15 C099 H09A 109.1 . .
N16 C099 H09B 109.1 . .
N15 C099 H09B 109.1 . .
H09A C099 H09B 107.9 . .
C2 N1 C1 120.1(4) . .
C2 N1 C15 112.2(4) . .
C1 N1 C15 124.6(5) . .
C2 N2 C16 114.1(5) . .
C2 N2 C3 121.3(5) . .
C16 N2 C3 123.3(5) . .
C4 N3 C3 120.2(5) . .
C4 N3 C17 113.8(6) . .
C3 N3 C17 125.7(6) . .
C4 N4 C19 112.9(6) . .
C4 N4 C5 119.5(6) . .
C19 N4 C5 127.6(6) . .
C6 N5 C5 122.9(6) . .
C6 N5 C21 113.5(5) . .
C5 N5 C21 122.7(5) . .
C6 N6 C22 111.2(5) . .
C6 N6 C7 122.2(5) . .
C22 N6 C7 120.7(6) . .
C8 N7 C7 120.8(5) . .
C8 N7 C23 112.1(5) . .
C7 N7 C23 124.3(6) . .
C8 N8 C24 113.4(5) . .
C8 N8 C9 123.5(5) . .
C24 N8 C9 123.1(5) . .
C10 N9 C9 119.9(5) . .
C10 N9 C25 113.3(5) . .
C9 N9 C25 124.7(4) . .
C10 N10 C11 122.3(4) . .
C10 N10 C27 113.4(5) . .
C11 N10 C27 124.3(5) . .
C12 N11 C13 112.5(4) . .
C12 N11 C11 122.1(4) . .
C13 N11 C11 120.3(4) . .
C12 N12 C1 121.1(4) . .
C12 N12 C14 113.6(4) . .
C1 N12 C14 122.3(5) . .
C30 N13 C31 121.2(4) . .
C30 N13 C14 111.5(4) . .
C31 N13 C14 121.9(5) . .
C32 N14 C15 112.6(5) . .
C32 N14 C31 122.1(5) . .
C15 N14 C31 124.0(5) . .
C32 N15 C16 111.6(5) . .
C32 N15 C099 124.1(5) . .
C16 N15 C099 122.8(5) . .
C33 N16 C099 122.5(5) . .
C33 N16 C17 110.7(6) . .
C099 N16 C17 125.9(5) . .
C33 N17 C34 121.0(5) . .
C33 N17 C19 111.6(6) . .
C34 N17 C19 126.7(6) . .
C35 N18 C21 112.2(6) . .
C35 N18 C34 124.0(6) . .
C21 N18 C34 122.2(5) . .
C35 N19 C36 122.7(6) . .
C35 N19 C22 111.8(5) . .
C36 N19 C22 121.7(6) . .
C37 N20 C23 113.3(5) . .
C37 N20 C36 120.8(5) . .
C23 N20 C36 123.7(6) . .
C37 N21 C24 112.4(6) . .
C37 N21 C38 121.9(6) . .
C24 N21 C38 122.7(5) . .
C39 N22 C38 121.6(5) . .
C39 N22 C25 111.9(5) . .
C38 N22 C25 126.5(5) . .
C39 N23 C29 121.2(5) . .
C39 N23 C27 113.0(5) . .
C29 N23 C27 124.4(5) . .
C30 N24 C13 113.4(5) . .
C30 N24 C29 122.4(5) . .
C13 N24 C29 121.7(5) . .
C44 N25 C43 123.6(5) . .
C44 N25 C40 124.3(5) . .
C43 N25 C40 112.1(5) . .
C47 N26 C46 120.2(5) . .
C47 N26 H26 119.9 . .
C46 N26 H26 119.9 . .
C49 N27 C56 115.4(5) . .
C49 N27 C68 118.2(5) . 2_766
C56 N27 C68 125.9(5) . 2_766
C49 N28 C58 113.6(4) . .
C49 N28 C50 119.8(5) . .
C58 N28 C50 124.9(5) . .
C60 N29 C51 112.5(5) . .
C60 N29 C50 123.0(5) . .
C51 N29 C50 124.1(6) . .
C51 N30 C52 121.7(6) . .
C51 N30 C61 112.8(5) . .
C52 N30 C61 124.7(5) . .
C53 N31 C62 112.6(5) . .
C53 N31 C52 121.8(6) . .
C62 N31 C52 123.6(5) . .
C53 N32 C63 112.4(5) . .
C53 N32 C54 123.3(6) . .
C63 N32 C54 121.1(5) . .
C55 N33 C56 113.6(5) . 2_766
C55 N33 C54 121.1(6) . .
C56 N33 C54 125.1(5) 2_766 .
C67 N34 C63 112.5(5) . .
C67 N34 C68 123.0(5) . .
C63 N34 C68 123.3(5) . .
C67 N35 C66 121.4(5) . .
C67 N35 C62 114.0(5) . .
C66 N35 C62 122.6(5) . .
C65 N36 C61 111.9(5) . .
C65 N36 C66 123.4(6) . .
C61 N36 C66 123.4(5) . .
C65 N37 C64 123.0(6) . .
C65 N37 C60 111.3(5) . .
C64 N37 C60 123.4(5) . .
C55 N38 C64 119.6(6) 2_766 .
C55 N38 C58 114.9(5) 2_766 .
C64 N38 C58 125.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.427(7) .
C1 N12 1.448(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O1 1.219(6) .
C2 N2 1.366(7) .
C2 N1 1.393(7) .
C3 N3 1.438(8) .
C3 N2 1.479(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O2 1.212(7) .
C4 N3 1.363(8) .
C4 N4 1.407(8) .
C5 N5 1.429(8) .
C5 N4 1.467(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O3 1.228(7) .
C6 N5 1.355(8) .
C6 N6 1.380(8) .
C7 N7 1.448(8) .
C7 N6 1.469(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O4 1.241(7) .
C8 N7 1.358(7) .
C8 N8 1.373(7) .
C9 N9 1.445(7) .
C9 N8 1.466(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O5 1.231(6) .
C10 N10 1.337(7) .
C10 N9 1.367(7) .
C11 N10 1.436(7) .
C11 N11 1.483(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O6 1.191(5) .
C12 N12 1.364(6) .
C12 N11 1.386(6) .
C13 N24 1.432(7) .
C13 N11 1.463(6) .
C13 C14 1.548(7) .
C13 H13 0.9800 .
C14 N13 1.466(7) .
C14 N12 1.475(7) .
C14 H14 0.9800 .
C15 N14 1.439(6) .
C15 N1 1.457(6) .
C15 C16 1.575(8) .
C15 H15 0.9800 .
C16 N2 1.448(7) .
C16 N15 1.456(7) .
C16 H16 0.9800 .
C17 N16 1.459(7) .
C17 N3 1.473(7) .
C17 C18 1.533(8) .
C17 C19 1.598(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N4 1.435(7) .
C19 N17 1.460(7) .
C19 C20 1.516(9) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N18 1.436(8) .
C21 N5 1.452(8) .
C21 C22 1.566(8) .
C21 H21 0.9800 .
C22 N6 1.434(7) .
C22 N19 1.495(8) .
C22 H22 0.9800 .
C23 N20 1.422(8) .
C23 N7 1.451(7) .
C23 C24 1.581(9) .
C23 H23 0.9800 .
C24 N8 1.413(7) .
C24 N21 1.444(8) .
C24 H24 0.9800 .
C25 N22 1.463(6) .
C25 N9 1.466(7) .
C25 C26 1.495(7) .
C25 C27 1.597(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N10 1.474(6) .
C27 N23 1.484(6) .
C27 C28 1.503(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N23 1.460(8) .
C29 N24 1.471(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O10 1.200(6) .
C30 N13 1.388(7) .
C30 N24 1.389(7) .
C31 N13 1.458(6) .
C31 N14 1.463(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O9 1.251(6) .
C32 N15 1.364(7) .
C32 N14 1.374(8) .
C33 O8 1.240(6) .
C33 N17 1.349(8) .
C33 N16 1.371(8) .
C34 N17 1.451(8) .
C34 N18 1.458(8) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O7 1.228(7) .
C35 N19 1.351(8) .
C35 N18 1.352(8) .
C36 N19 1.442(7) .
C36 N20 1.504(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O12 1.216(7) .
C37 N20 1.387(9) .
C37 N21 1.411(8) .
C38 N22 1.423(8) .
C38 N21 1.463(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O11 1.225(6) .
C39 N23 1.358(8) .
C39 N22 1.376(8) .
C40 N25 1.462(7) .
C40 C41 1.494(8) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.412(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.457(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N25 1.433(7) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 N25 1.344(7) .
C44 C48 1.392(8) .
C44 C45 1.434(8) .
C45 C46 1.315(7) .
C45 H45 0.9300 .
C46 N26 1.351(7) .
C46 H46 0.9300 .
C47 N26 1.320(7) .
C47 C48 1.362(8) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 O13 1.204(7) .
C49 N27 1.365(7) .
C49 N28 1.391(8) .
C50 N28 1.455(6) .
C50 N29 1.457(7) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O14 1.245(8) .
C51 N30 1.361(8) .
C51 N29 1.395(8) .
C52 N30 1.437(7) .
C52 N31 1.458(7) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 O15 1.227(7) .
C53 N32 1.356(8) .
C53 N31 1.361(8) .
C54 N33 1.466(6) .
C54 N32 1.467(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O16 1.213(7) .
C55 N38 1.363(8) 2_766
C55 N33 1.393(8) .
C56 N27 1.440(7) .
C56 N33 1.459(7) 2_766
C56 C57 1.526(7) .
C56 C58 1.616(7) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 N28 1.451(7) .
C58 N38 1.462(8) .
C58 C59 1.526(8) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 N29 1.387(8) .
C60 N37 1.496(8) .
C60 C61 1.566(8) .
C60 H60 0.9800 .
C61 N30 1.437(8) .
C61 N36 1.438(8) .
C61 H61 0.9800 .
C62 N35 1.444(7) .
C62 N31 1.447(7) .
C62 C63 1.534(7) .
C62 H62 0.9800 .
C63 N34 1.437(7) .
C63 N32 1.442(7) .
C63 H63 0.9800 .
C64 N38 1.428(7) .
C64 N37 1.460(7) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 O18 1.227(8) .
C65 N36 1.343(8) .
C65 N37 1.360(8) .
C66 N35 1.426(7) .
C66 N36 1.456(7) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 O17 1.185(7) .
C67 N35 1.352(7) .
C67 N34 1.413(7) .
C68 N34 1.468(7) .
C68 N27 1.470(7) 2_766
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C099 N16 1.445(8) .
C099 N15 1.463(8) .
C099 H09A 0.9700 .
C099 H09B 0.9700 .
N26 H26 0.8600 .
N27 C68 1.470(7) 2_766
N33 C56 1.459(7) 2_766
N38 C55 1.363(8) 2_766
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
_platon_squeeze_void_content
1 -0.008 0.412 1.000 2024 457 ' '
2 0.000 0.500 0.500 141 37 ' '
