#------------------------------------------------------------------------------
#$Date: 2019-11-24 19:37:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/58/1555862.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_1555862
loop_
_publ_author_name
'Uchida, Junji'
'Nakamura, Takashi'
'Yamamura, Masaki'
'Yamaguchi, Gento'
'Nabeshima, Tatsuya'
_publ_section_title
;
 m-Phenylene-Linked Dipyrrins and Their Boron-Difluoride Complexes as
 Variously Shaped Macrocyclic Oligomers.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              5380
_journal_page_last               5383
_journal_paper_doi               10.1021/acs.orglett.6b02761
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C104 H96 N8 O4'
_chemical_formula_weight         1521.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 119.019(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.360(7)
_cell_length_b                   16.491(2)
_cell_length_c                   26.798(4)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.318
_cell_volume                     19461(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0544
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51868
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.319
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             6464
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.000324(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         21689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11674
_reflns_number_total             21689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol6b02761_si_004.cif
_cod_data_source_block           uch4mer_sqd
_cod_original_cell_volume        19462(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1555862
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.15403(5) 0.92044(12) 0.11967(9) 0.0435(6) Uani 1 1 d . .
O2 O 0.26725(5) 0.36077(11) 0.15379(8) 0.0348(5) Uani 1 1 d . .
C1 C 0.37268(10) -0.0229(2) -0.00845(18) 0.0680(12) Uani 1 1 d . .
H1A H 0.3710 -0.0587 0.0191 0.102 Uiso 1 1 calc R U
H1B H 0.3935 -0.0241 -0.0022 0.102 Uiso 1 1 calc R U
H1C H 0.3587 -0.0413 -0.0473 0.102 Uiso 1 1 calc R U
C2 C 0.36453(9) 0.06328(19) -0.00064(15) 0.0475(9) Uani 1 1 d . .
C3 C 0.38550(9) 0.1128(2) 0.04085(14) 0.0505(9) Uani 1 1 d . .
H3 H 0.4055 0.0929 0.0646 0.061 Uiso 1 1 calc R U
C4 C 0.37839(8) 0.19160(19) 0.04924(13) 0.0430(8) Uani 1 1 d . .
C5 C 0.34909(7) 0.21975(17) 0.01479(13) 0.0353(7) Uani 1 1 d . .
C6 C 0.33981(7) 0.30357(16) 0.02221(12) 0.0329(7) Uani 1 1 d . .
C7 C 0.32105(7) 0.31070(16) 0.04745(12) 0.0342(7) Uani 1 1 d . .
N7 N 0.30917(5) 0.38353(13) 0.05270(10) 0.0315(6) Uani 1 1 d . .
H8 H 0.3128 0.4310 0.0423 0.038 Uiso 1 1 calc R U
C9 C 0.29113(7) 0.37137(16) 0.07619(12) 0.0321(7) Uani 1 1 d . .
C10 C 0.27530(6) 0.43819(16) 0.08615(11) 0.0290(6) Uani 1 1 d . .
C11 C 0.26383(6) 0.43212(15) 0.12445(11) 0.0291(6) Uani 1 1 d . .
C12 C 0.24835(6) 0.49628(15) 0.13312(11) 0.0265(6) Uani 1 1 d . .
C13 C 0.23629(6) 0.49180(15) 0.17277(11) 0.0272(6) Uani 1 1 d . .
N1 N 0.21928(5) 0.55379(13) 0.17622(9) 0.0291(5) Uani 1 1 d . .
C15 C 0.21174(6) 0.53771(16) 0.21842(12) 0.0292(6) Uani 1 1 d . .
C16 C 0.19381(7) 0.59064(16) 0.23184(12) 0.0310(6) Uani 1 1 d . .
C17 C 0.17936(7) 0.65851(17) 0.20030(12) 0.0334(7) Uani 1 1 d . .
N2 N 0.18203(6) 0.68567(13) 0.15392(10) 0.0345(6) Uani 1 1 d . .
H18 H 0.1930 0.6634 0.1402 0.041 Uiso 1 1 calc R U
C19 C 0.16508(7) 0.75086(17) 0.13439(13) 0.0338(7) Uani 1 1 d . .
C20 C 0.16193(7) 0.79432(17) 0.08403(12) 0.0344(7) Uani 1 1 d . .
C21 C 0.15623(7) 0.87771(18) 0.07744(13) 0.0371(7) Uani 1 1 d . .
C22 C 0.15337(7) 0.91890(17) 0.02953(13) 0.0351(7) Uani 1 1 d . .
C23 C 0.14832(7) 1.00691(17) 0.02341(13) 0.0373(7) Uani 1 1 d . .
N8 N 0.34099(6) 0.44874(14) 0.00481(10) 0.0336(6) Uani 1 1 d . .
C25 C 0.34883(7) 0.36847(17) 0.00140(12) 0.0344(7) Uani 1 1 d . .
C26 C 0.32798(7) 0.17175(19) -0.02928(14) 0.0420(8) Uani 1 1 d . .
C27 C 0.33643(8) 0.09348(18) -0.03605(14) 0.0461(8) Uani 1 1 d . .
H27 H 0.3221 0.0605 -0.0662 0.055 Uiso 1 1 calc R U
C28 C 0.17841(12) 0.5074(2) 0.4270(2) 0.0876(16) Uani 1 1 d . .
H28A H 0.1711 0.4514 0.4229 0.131 Uiso 1 1 calc R U
H28B H 0.1635 0.5442 0.4284 0.131 Uiso 1 1 calc R U
H28C H 0.1978 0.5124 0.4623 0.131 Uiso 1 1 calc R U
C29 C 0.18277(11) 0.5291(2) 0.37659(19) 0.0590(11) Uani 1 1 d . .
C30 C 0.20913(9) 0.56275(18) 0.38355(15) 0.0484(9) Uani 1 1 d . .
H30 H 0.2250 0.5731 0.4211 0.058 Uiso 1 1 calc R U
C31 C 0.21355(8) 0.58246(16) 0.33755(14) 0.0402(8) Uani 1 1 d . .
C32 C 0.18996(7) 0.56845(16) 0.28215(13) 0.0355(7) Uani 1 1 d . .
C33 C 0.18134(9) 0.9605(2) 0.15843(14) 0.0540(10) Uani 1 1 d . .
H33A H 0.1976 0.9204 0.1775 0.081 Uiso 1 1 calc R U
H33B H 0.1782 0.9896 0.1870 0.081 Uiso 1 1 calc R U
H33C H 0.1871 0.9991 0.1375 0.081 Uiso 1 1 calc R U
C34 C 0.36706(8) 0.4431(2) -0.04463(16) 0.0534(9) Uani 1 1 d . .
H34 H 0.3767 0.4605 -0.0658 0.064 Uiso 1 1 calc R U
C35 C 0.36540(8) 0.36590(19) -0.02888(14) 0.0453(8) Uani 1 1 d . .
H35 H 0.3737 0.3190 -0.0366 0.054 Uiso 1 1 calc R U
C36 C 0.30951(8) 0.25039(17) 0.06861(14) 0.0425(8) Uani 1 1 d . .
H36 H 0.3137 0.1940 0.0703 0.051 Uiso 1 1 calc R U
C37 C 0.29118(8) 0.28672(18) 0.08645(14) 0.0446(8) Uani 1 1 d . .
H37 H 0.2804 0.2603 0.1027 0.054 Uiso 1 1 calc R U
C38 C 0.27120(7) 0.51156(16) 0.05730(11) 0.0303(6) Uani 1 1 d . .
H38 H 0.2789 0.5169 0.0314 0.036 Uiso 1 1 calc R U
C39 C 0.25635(7) 0.57660(16) 0.06497(11) 0.0295(6) Uani 1 1 d . .
C40 C 0.25273(8) 0.65612(17) 0.03435(13) 0.0429(8) Uani 1 1 d . .
H40A H 0.2348 0.6535 -0.0036 0.064 Uiso 1 1 calc R U
H40B H 0.2708 0.6663 0.0304 0.064 Uiso 1 1 calc R U
H40C H 0.2502 0.7001 0.0563 0.064 Uiso 1 1 calc R U
C41 C 0.24491(6) 0.56838(16) 0.10239(11) 0.0290(6) Uani 1 1 d . .
H41 H 0.2344 0.6127 0.1075 0.035 Uiso 1 1 calc R U
C42 C 0.29636(8) 0.3508(2) 0.20412(14) 0.0484(9) Uani 1 1 d . .
H42A H 0.3119 0.3407 0.1929 0.073 Uiso 1 1 calc R U
H42B H 0.2955 0.3048 0.2264 0.073 Uiso 1 1 calc R U
H42C H 0.3015 0.4003 0.2273 0.073 Uiso 1 1 calc R U
C43 C 0.23892(7) 0.43385(17) 0.21303(12) 0.0332(7) Uani 1 1 d . .
H43 H 0.2491 0.3833 0.2197 0.040 Uiso 1 1 calc R U
C44 C 0.22411(7) 0.46270(17) 0.24153(12) 0.0333(7) Uani 1 1 d . .
H44 H 0.2227 0.4359 0.2715 0.040 Uiso 1 1 calc R U
C45 C 0.15893(7) 0.71142(16) 0.20776(13) 0.0366(7) Uani 1 1 d . .
H45 H 0.1528 0.7068 0.2361 0.044 Uiso 1 1 calc R U
C46 C 0.15008(7) 0.76846(18) 0.16733(13) 0.0388(7) Uani 1 1 d . .
H46 H 0.1365 0.8121 0.1615 0.047 Uiso 1 1 calc R U
C47 C 0.16489(7) 0.75317(17) 0.04166(12) 0.0355(7) Uani 1 1 d . .
H47 H 0.1687 0.6965 0.0457 0.043 Uiso 1 1 calc R U
C48 C 0.16242(7) 0.79227(17) -0.00643(12) 0.0355(7) Uani 1 1 d . .
C49 C 0.15655(7) 0.87480(18) -0.01195(13) 0.0364(7) Uani 1 1 d . .
H49 H 0.1546 0.9022 -0.0447 0.044 Uiso 1 1 calc R U
C50 C 0.29698(8) 0.2034(2) -0.07068(17) 0.0644(11) Uani 1 1 d . .
H50A H 0.2842 0.2037 -0.0525 0.097 Uiso 1 1 calc R U
H50B H 0.2878 0.1684 -0.1045 0.097 Uiso 1 1 calc R U
H50C H 0.2988 0.2587 -0.0821 0.097 Uiso 1 1 calc R U
C51 C 0.40275(8) 0.2454(2) 0.09427(15) 0.0600(10) Uani 1 1 d . .
H51A H 0.4025 0.2396 0.1304 0.090 Uiso 1 1 calc R U
H51B H 0.3988 0.3021 0.0818 0.090 Uiso 1 1 calc R U
H51C H 0.4227 0.2293 0.0997 0.090 Uiso 1 1 calc R U
C52 C 0.16615(8) 0.74659(19) -0.05126(13) 0.0475(9) Uani 1 1 d . .
H52A H 0.1875 0.7479 -0.0420 0.071 Uiso 1 1 calc R U
H52B H 0.1536 0.7720 -0.0886 0.071 Uiso 1 1 calc R U
H52C H 0.1597 0.6902 -0.0524 0.071 Uiso 1 1 calc R U
C53 C 0.24318(8) 0.6203(2) 0.34912(14) 0.0495(9) Uani 1 1 d . .
H53A H 0.2569 0.6226 0.3904 0.074 Uiso 1 1 calc R U
H53B H 0.2395 0.6753 0.3333 0.074 Uiso 1 1 calc R U
H53C H 0.2525 0.5876 0.3312 0.074 Uiso 1 1 calc R U
C54 C 0.15994(10) 0.5147(2) 0.3218(2) 0.0609(11) Uani 1 1 d . .
H54 H 0.1415 0.4909 0.3164 0.073 Uiso 1 1 calc R U
C55 C 0.16289(8) 0.53411(18) 0.27368(16) 0.0462(8) Uani 1 1 d . .
C56 C 0.13688(8) 0.5188(2) 0.21533(17) 0.0607(10) Uani 1 1 d . .
H56A H 0.1227 0.5646 0.2038 0.091 Uiso 1 1 calc R U
H56B H 0.1263 0.4691 0.2158 0.091 Uiso 1 1 calc R U
H56C H 0.1445 0.5127 0.1882 0.091 Uiso 1 1 calc R U
C57 C 0.41430(11) -0.2002(3) 0.1183(2) 0.0990(18) Uani 1 1 d . .
H57A H 0.3946 -0.1863 0.0857 0.148 Uiso 1 1 calc R U
H57B H 0.4128 -0.2523 0.1342 0.148 Uiso 1 1 calc R U
H57C H 0.4296 -0.2040 0.1058 0.148 Uiso 1 1 calc R U
C58 C 0.42366(9) -0.1339(2) 0.16432(19) 0.0668(11) Uani 1 1 d . .
C59 C 0.42118(8) -0.1471(2) 0.21268(18) 0.0603(11) Uani 1 1 d . .
H59 H 0.4135 -0.1974 0.2176 0.072 Uiso 1 1 calc R U
C60 C 0.42991(8) -0.0866(2) 0.25489(17) 0.0589(11) Uani 1 1 d . .
C61 C 0.44051(8) -0.0143(2) 0.24702(16) 0.0569(10) Uani 1 1 d . .
C62 C 0.44829(8) 0.0552(2) 0.28895(15) 0.0504(9) Uani 1 1 d . .
C63 C 0.42876(8) 0.12074(19) 0.27204(14) 0.0464(8) Uani 1 1 d . .
N3 N 0.43393(6) 0.18935(15) 0.30556(11) 0.0432(7) Uani 1 1 d . .
H64 H 0.4494 0.1972 0.3399 0.052 Uiso 1 1 calc R U
C65 C 0.41151(7) 0.24078(18) 0.27691(13) 0.0373(7) Uani 1 1 d . .
C66 C 0.41043(7) 0.31806(17) 0.30356(13) 0.0356(7) Uani 1 1 d . .
C67 C 0.39055(7) 0.38063(18) 0.27312(13) 0.0371(7) Uani 1 1 d . .
C68 C 0.38870(7) 0.45134(17) 0.30083(13) 0.0349(7) Uani 1 1 d . .
C69 C 0.36690(7) 0.51604(17) 0.27099(13) 0.0368(7) Uani 1 1 d . .
N5 N 0.36786(6) 0.58546(14) 0.29737(10) 0.0371(6) Uani 1 1 d . .
H70 H 0.3815 0.5992 0.3323 0.045 Uiso 1 1 calc R U
C71 C 0.34342(7) 0.63190(18) 0.25969(13) 0.0372(7) Uani 1 1 d . .
C72 C 0.66318(7) 0.29076(17) 0.72865(12) 0.0341(7) Uani 1 1 d . .
C73 C 0.64505(7) 0.24730(18) 0.67801(12) 0.0376(7) Uani 1 1 d . .
N6 N 0.61709(6) 0.27371(14) 0.63534(10) 0.0373(6) Uani 1 1 d . .
C75 C 0.60501(7) 0.21470(18) 0.59465(13) 0.0421(8) Uani 1 1 d . .
C76 C 0.57612(7) 0.22599(18) 0.54251(13) 0.0393(7) Uani 1 1 d . .
C77 C 0.55903(8) 0.16113(19) 0.50819(14) 0.0482(9) Uani 1 1 d . .
C78 C 0.53250(8) 0.17291(19) 0.45766(14) 0.0455(8) Uani 1 1 d . .
C79 C 0.51459(8) 0.1064(2) 0.41937(14) 0.0504(9) Uani 1 1 d . .
N4 N 0.48676(6) 0.12219(16) 0.37493(11) 0.0498(7) Uani 1 1 d . .
C81 C 0.47604(8) 0.0533(2) 0.34096(15) 0.0533(9) Uani 1 1 d . .
C82 C 0.76560(7) 0.1171(2) 0.90462(13) 0.0470(8) Uani 1 1 d . .
H82A H 0.7739 0.0828 0.8857 0.071 Uiso 1 1 calc R U
H82B H 0.7584 0.0829 0.9255 0.071 Uiso 1 1 calc R U
H82C H 0.7815 0.1538 0.9313 0.071 Uiso 1 1 calc R U
C83 C 0.73954(7) 0.16608(17) 0.86060(12) 0.0326(7) Uani 1 1 d . .
C84 C 0.74327(7) 0.21606(17) 0.82288(12) 0.0347(7) Uani 1 1 d . .
H84 H 0.7629 0.2228 0.8269 0.042 Uiso 1 1 calc R U
C85 C 0.71872(7) 0.25671(17) 0.77911(12) 0.0345(7) Uani 1 1 d . .
C86 C 0.69014(7) 0.24844(16) 0.77478(12) 0.0317(7) Uani 1 1 d . .
C87 C 0.32723(7) 0.58803(18) 0.20781(14) 0.0438(8) Uani 1 1 d . .
H87 H 0.3095 0.6057 0.1746 0.053 Uiso 1 1 calc R U
C88 C 0.34164(7) 0.51660(18) 0.21450(14) 0.0438(8) Uani 1 1 d . .
H88 H 0.3361 0.4747 0.1869 0.053 Uiso 1 1 calc R U
O4 O 0.37224(5) 0.37254(13) 0.21530(9) 0.0497(6) Uani 1 1 d . .
C90 C 0.38567(10) 0.4053(2) 0.18281(15) 0.0683(12) Uani 1 1 d . .
H90A H 0.3885 0.4639 0.1893 0.102 Uiso 1 1 calc R U
H90B H 0.3722 0.3948 0.1421 0.102 Uiso 1 1 calc R U
H90C H 0.4054 0.3794 0.1949 0.102 Uiso 1 1 calc R U
C91 C 0.42952(8) 0.32816(18) 0.36173(14) 0.0442(8) Uani 1 1 d . .
H91 H 0.4436 0.2866 0.3826 0.053 Uiso 1 1 calc R U
C92 C 0.42855(8) 0.3977(2) 0.39044(14) 0.0508(9) Uani 1 1 d . .
C93 C 0.40791(7) 0.45747(18) 0.35934(13) 0.0418(8) Uani 1 1 d . .
H93 H 0.4068 0.5046 0.3786 0.050 Uiso 1 1 calc R U
C94 C 0.44925(12) 0.4076(3) 0.45372(16) 0.0971(19) Uani 1 1 d . .
H94A H 0.4616 0.3586 0.4690 0.146 Uiso 1 1 calc R U
H94B H 0.4370 0.4164 0.4727 0.146 Uiso 1 1 calc R U
H94C H 0.4626 0.4544 0.4606 0.146 Uiso 1 1 calc R U
C95 C 0.42814(9) -0.1053(2) 0.30768(18) 0.0688(12) Uani 1 1 d . .
H95A H 0.4478 -0.1256 0.3372 0.103 Uiso 1 1 calc R U
H95B H 0.4125 -0.1466 0.2992 0.103 Uiso 1 1 calc R U
H95C H 0.4229 -0.0559 0.3213 0.103 Uiso 1 1 calc R U
C96 C 0.43520(9) -0.0620(3) 0.15778(17) 0.0729(13) Uani 1 1 d . .
H96 H 0.4374 -0.0532 0.1249 0.088 Uiso 1 1 calc R U
C97 C 0.44373(9) -0.0012(2) 0.19922(16) 0.0580(10) Uani 1 1 d . .
C98 C 0.45760(10) 0.0759(2) 0.19050(17) 0.0732(12) Uani 1 1 d . .
H98A H 0.4429 0.1204 0.1799 0.110 Uiso 1 1 calc R U
H98B H 0.4628 0.0672 0.1600 0.110 Uiso 1 1 calc R U
H98C H 0.4760 0.0896 0.2260 0.110 Uiso 1 1 calc R U
C99 C 0.52320(8) 0.2527(2) 0.44065(15) 0.0551(10) Uani 1 1 d . .
H99 H 0.5054 0.2620 0.4052 0.066 Uiso 1 1 calc R U
C100 C 0.53895(8) 0.3186(2) 0.47348(15) 0.0562(10) Uani 1 1 d . .
C101 C 0.52803(11) 0.4040(2) 0.4540(2) 0.108(2) Uani 1 1 d . .
H10A H 0.5217 0.4287 0.4798 0.162 Uiso 1 1 calc R U
H10B H 0.5108 0.4026 0.4152 0.162 Uiso 1 1 calc R U
H10C H 0.5445 0.4359 0.4543 0.162 Uiso 1 1 calc R U
C102 C 0.56519(8) 0.30353(19) 0.52410(14) 0.0458(8) Uani 1 1 d . .
H102 H 0.5762 0.3483 0.5473 0.055 Uiso 1 1 calc R U
C103 C 0.62561(8) 0.1503(2) 0.61142(14) 0.0532(10) Uani 1 1 d . .
H103 H 0.6230 0.1014 0.5908 0.064 Uiso 1 1 calc R U
C104 C 0.65036(8) 0.1698(2) 0.66284(14) 0.0496(9) Uani 1 1 d . .
H104 H 0.6678 0.1371 0.6841 0.059 Uiso 1 1 calc R U
C105 C 0.39045(7) 0.20727(18) 0.22241(14) 0.0410(8) Uani 1 1 d . .
H105 H 0.3724 0.2320 0.1938 0.049 Uiso 1 1 calc R U
C106 C 0.40151(7) 0.1331(2) 0.22015(14) 0.0467(8) Uani 1 1 d . .
H106 H 0.3926 0.0960 0.1892 0.056 Uiso 1 1 calc R U
O3 O 0.56917(7) 0.08292(15) 0.52495(12) 0.0816(10) Uani 1 1 d . .
C108 C 0.5568(2) 0.0464(3) 0.5571(3) 0.171(4) Uani 1 1 d . .
H114 H 0.5635 0.0765 0.5928 0.257 Uiso 1 1 calc R U
H115 H 0.5638 -0.0099 0.5659 0.257 Uiso 1 1 calc R U
H116 H 0.5346 0.0474 0.5350 0.257 Uiso 1 1 calc R U
C109 C 0.52190(9) 0.0252(2) 0.41564(16) 0.0593(10) Uani 1 1 d . .
H109 H 0.5399 -0.0024 0.4419 0.071 Uiso 1 1 calc R U
C110 C 0.49817(8) -0.0072(2) 0.36681(16) 0.0614(11) Uani 1 1 d . .
H110 H 0.4970 -0.0610 0.3532 0.074 Uiso 1 1 calc R U
C111 C 0.68613(7) 0.20030(16) 0.81351(12) 0.0319(7) Uani 1 1 d . .
C112 C 0.65544(7) 0.19265(19) 0.80946(13) 0.0426(8) Uani 1 1 d . .
H11A H 0.6572 0.1611 0.8419 0.064 Uiso 1 1 calc R U
H11B H 0.6415 0.1651 0.7738 0.064 Uiso 1 1 calc R U
H11C H 0.6475 0.2468 0.8100 0.064 Uiso 1 1 calc R U
C113 C 0.71103(7) 0.15990(17) 0.85569(12) 0.0335(7) Uani 1 1 d . .
H113 H 0.7084 0.1269 0.8820 0.040 Uiso 1 1 calc R U
C114 C 0.72325(8) 0.3089(2) 0.73761(14) 0.0497(9) Uani 1 1 d . .
H11D H 0.7102 0.2893 0.6987 0.075 Uiso 1 1 calc R U
H11E H 0.7445 0.3060 0.7464 0.075 Uiso 1 1 calc R U
H11F H 0.7180 0.3652 0.7408 0.075 Uiso 1 1 calc R U
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
C21 O1 C33 113.7(2) . .
C11 O2 C42 114.8(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C27 C2 C3 118.6(3) . .
C27 C2 C1 120.3(3) . .
C3 C2 C1 121.0(3) . .
C2 C3 C4 121.9(3) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 118.6(3) . .
C5 C4 C51 121.4(3) . .
C3 C4 C51 120.0(3) . .
C4 C5 C26 120.2(3) . .
C4 C5 C6 121.2(3) . .
C26 C5 C6 118.5(3) . .
C25 C6 C7 123.9(3) . .
C25 C6 C5 118.4(3) . .
C7 C6 C5 117.7(3) . .
N7 C7 C36 106.9(3) . .
N7 C7 C6 123.2(3) . .
C36 C7 C6 129.9(3) . .
C9 N7 C7 110.0(2) . .
C9 N7 H8 125.0 . .
C7 N7 H8 125.0 . .
N7 C9 C37 107.3(2) . .
N7 C9 C10 121.7(2) . .
C37 C9 C10 131.0(3) . .
C38 C10 C11 117.6(2) . .
C38 C10 C9 120.1(2) . .
C11 C10 C9 122.3(2) . .
O2 C11 C12 118.4(2) . .
O2 C11 C10 119.7(2) . .
C12 C11 C10 121.8(2) . .
C11 C12 C41 117.5(2) . .
C11 C12 C13 123.0(2) . .
C41 C12 C13 119.5(2) . .
N1 C13 C43 106.7(2) . .
N1 C13 C12 120.5(2) . .
C43 C13 C12 132.8(2) . .
C13 N1 C15 110.0(2) . .
N1 C15 C44 107.1(2) . .
N1 C15 C16 123.3(2) . .
C44 C15 C16 129.5(3) . .
C17 C16 C15 123.7(3) . .
C17 C16 C32 119.3(2) . .
C15 C16 C32 116.9(2) . .
C16 C17 N2 124.0(3) . .
C16 C17 C45 127.5(3) . .
N2 C17 C45 108.4(2) . .
C19 N2 C17 107.1(2) . .
C19 N2 H18 126.4 . .
C17 N2 H18 126.4 . .
N2 C19 C46 110.7(3) . .
N2 C19 C20 121.7(3) . .
C46 C19 C20 127.6(3) . .
C47 C20 C21 118.2(3) . .
C47 C20 C19 120.4(3) . .
C21 C20 C19 121.4(3) . .
O1 C21 C22 119.4(3) . .
O1 C21 C20 119.4(3) . .
C22 C21 C20 121.2(3) . .
C21 C22 C49 118.4(3) . .
C21 C22 C23 121.2(3) . .
C49 C22 C23 120.3(3) . .
N8 C23 C34 110.8(3) 7_565 7_565
N8 C23 C22 120.5(3) 7_565 .
C34 C23 C22 128.7(3) 7_565 .
C23 N8 C25 106.1(2) 7_565 .
C6 C25 N8 123.3(3) . .
C6 C25 C35 127.4(3) . .
N8 C25 C35 109.2(2) . .
C5 C26 C27 118.7(3) . .
C5 C26 C50 121.4(3) . .
C27 C26 C50 119.8(3) . .
C2 C27 C26 121.8(3) . .
C2 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C54 118.0(3) . .
C30 C29 C28 121.8(4) . .
C54 C29 C28 120.2(4) . .
C29 C30 C31 122.4(4) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C30 C31 C32 118.9(3) . .
C30 C31 C53 118.9(3) . .
C32 C31 C53 122.3(3) . .
C55 C32 C31 120.1(3) . .
C55 C32 C16 119.9(3) . .
C31 C32 C16 120.1(3) . .
O1 C33 H33A 109.5 . .
O1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C23 106.9(3) . 7_565
C35 C34 H34 126.5 . .
C23 C34 H34 126.5 7_565 .
C34 C35 C25 107.0(3) . .
C34 C35 H35 126.5 . .
C25 C35 H35 126.5 . .
C37 C36 C7 108.3(3) . .
C37 C36 H36 125.9 . .
C7 C36 H36 125.9 . .
C36 C37 C9 107.5(3) . .
C36 C37 H37 126.3 . .
C9 C37 H37 126.3 . .
C39 C38 C10 122.5(3) . .
C39 C38 H38 118.8 . .
C10 C38 H38 118.8 . .
C38 C39 C41 118.6(2) . .
C38 C39 C40 121.7(3) . .
C41 C39 C40 119.7(2) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 C12 122.0(2) . .
C39 C41 H41 119.0 . .
C12 C41 H41 119.0 . .
O2 C42 H42A 109.5 . .
O2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O2 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C13 108.4(2) . .
C44 C43 H43 125.8 . .
C13 C43 H43 125.8 . .
C43 C44 C15 107.8(2) . .
C43 C44 H44 126.1 . .
C15 C44 H44 126.1 . .
C46 C45 C17 107.1(3) . .
C46 C45 H45 126.4 . .
C17 C45 H45 126.4 . .
C45 C46 C19 106.6(3) . .
C45 C46 H46 126.7 . .
C19 C46 H46 126.7 . .
C20 C47 C48 122.2(3) . .
C20 C47 H47 118.9 . .
C48 C47 H47 118.9 . .
C49 C48 C47 118.2(3) . .
C49 C48 C52 120.6(3) . .
C47 C48 C52 121.2(3) . .
C48 C49 C22 121.7(3) . .
C48 C49 H49 119.1 . .
C22 C49 H49 119.1 . .
C26 C50 H50A 109.5 . .
C26 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C26 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C4 C51 H51A 109.5 . .
C4 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C4 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C48 C52 H52A 109.5 . .
C48 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C48 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C31 C53 H53A 109.5 . .
C31 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C31 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C29 C54 C55 122.2(4) . .
C29 C54 H54 118.9 . .
C55 C54 H54 118.9 . .
C32 C55 C54 118.4(4) . .
C32 C55 C56 122.1(3) . .
C54 C55 C56 119.5(3) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C96 C58 C59 119.7(4) . .
C96 C58 C57 119.8(4) . .
C59 C58 C57 120.5(4) . .
C58 C59 C60 120.5(4) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C61 C60 C59 119.2(4) . .
C61 C60 C95 122.3(3) . .
C59 C60 C95 118.4(4) . .
C60 C61 C97 120.7(4) . .
C60 C61 C62 121.7(4) . .
C97 C61 C62 117.6(3) . .
C63 C62 C81 123.0(3) . .
C63 C62 C61 117.5(3) . .
C81 C62 C61 119.3(3) . .
C62 C63 N3 123.1(3) . .
C62 C63 C106 129.1(3) . .
N3 C63 C106 107.8(3) . .
C65 N3 C63 108.0(3) . .
C65 N3 H64 126.0 . .
C63 N3 H64 126.0 . .
N3 C65 C105 110.2(3) . .
N3 C65 C66 119.7(3) . .
C105 C65 C66 130.0(3) . .
C91 C66 C67 118.6(3) . .
C91 C66 C65 118.6(3) . .
C67 C66 C65 122.8(3) . .
O4 C67 C66 119.2(3) . .
O4 C67 C68 119.7(3) . .
C66 C67 C68 121.1(3) . .
C93 C68 C67 117.8(3) . .
C93 C68 C69 119.4(3) . .
C67 C68 C69 122.7(3) . .
N5 C69 C88 109.9(3) . .
N5 C69 C68 120.9(3) . .
C88 C69 C68 129.2(3) . .
C69 N5 C71 107.3(2) . .
C69 N5 H70 126.3 . .
C71 N5 H70 126.3 . .
N5 C71 C72 124.6(3) . 5_666
N5 C71 C87 108.5(3) . .
C72 C71 C87 126.9(3) 5_666 .
C71 C72 C73 124.6(3) 5_666 .
C71 C72 C86 117.6(3) 5_666 .
C73 C72 C86 117.6(3) . .
N6 C73 C104 107.9(3) . .
N6 C73 C72 124.0(3) . .
C104 C73 C72 128.0(3) . .
C75 N6 C73 108.4(2) . .
N6 C75 C103 108.1(3) . .
N6 C75 C76 121.7(3) . .
C103 C75 C76 130.1(3) . .
C102 C76 C77 117.4(3) . .
C102 C76 C75 119.9(3) . .
C77 C76 C75 122.7(3) . .
C78 C77 O3 118.7(3) . .
C78 C77 C76 122.1(3) . .
O3 C77 C76 119.2(3) . .
C77 C78 C99 117.7(3) . .
C77 C78 C79 123.6(3) . .
C99 C78 C79 118.6(3) . .
N4 C79 C109 108.4(3) . .
N4 C79 C78 119.5(3) . .
C109 C79 C78 131.7(3) . .
C79 N4 C81 109.1(3) . .
N4 C81 C110 107.1(3) . .
N4 C81 C62 120.7(3) . .
C110 C81 C62 132.0(3) . .
C83 C82 H82A 109.5 . .
C83 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C83 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C113 C83 C84 118.5(3) . .
C113 C83 C82 120.4(3) . .
C84 C83 C82 121.1(3) . .
C83 C84 C85 121.4(3) . .
C83 C84 H84 119.3 . .
C85 C84 H84 119.3 . .
C86 C85 C84 118.7(3) . .
C86 C85 C114 120.9(3) . .
C84 C85 C114 120.3(3) . .
C85 C86 C111 120.6(3) . .
C85 C86 C72 120.7(3) . .
C111 C86 C72 118.7(3) . .
C88 C87 C71 107.3(3) . .
C88 C87 H87 126.3 . .
C71 C87 H87 126.3 . .
C87 C88 C69 107.0(3) . .
C87 C88 H88 126.5 . .
C69 C88 H88 126.5 . .
C67 O4 C90 113.0(3) . .
O4 C90 H90A 109.5 . .
O4 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
O4 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C66 C91 C92 121.8(3) . .
C66 C91 H91 119.1 . .
C92 C91 H91 119.1 . .
C93 C92 C91 118.1(3) . .
C93 C92 C94 120.6(3) . .
C91 C92 C94 121.3(3) . .
C92 C93 C68 122.5(3) . .
C92 C93 H93 118.7 . .
C68 C93 H93 118.7 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C60 C95 H95A 109.5 . .
C60 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C60 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C58 C96 C97 120.3(4) . .
C58 C96 H96 119.9 . .
C97 C96 H96 119.9 . .
C61 C97 C96 119.6(4) . .
C61 C97 C98 122.7(3) . .
C96 C97 C98 117.6(4) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C100 C99 C78 122.3(3) . .
C100 C99 H99 118.8 . .
C78 C99 H99 118.8 . .
C99 C100 C102 117.7(3) . .
C99 C100 C101 120.9(3) . .
C102 C100 C101 121.4(3) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C100 C102 C76 122.7(3) . .
C100 C102 H102 118.6 . .
C76 C102 H102 118.6 . .
C104 C103 C75 108.4(3) . .
C104 C103 H103 125.8 . .
C75 C103 H103 125.8 . .
C103 C104 C73 107.2(3) . .
C103 C104 H104 126.4 . .
C73 C104 H104 126.4 . .
C106 C105 C65 106.0(3) . .
C106 C105 H105 127.0 . .
C65 C105 H105 127.0 . .
C105 C106 C63 108.0(3) . .
C105 C106 H106 126.0 . .
C63 C106 H106 126.0 . .
C77 O3 C108 113.1(4) . .
O3 C108 H114 109.5 . .
O3 C108 H115 109.5 . .
H114 C108 H115 109.5 . .
O3 C108 H116 109.5 . .
H114 C108 H116 109.5 . .
H115 C108 H116 109.5 . .
C110 C109 C79 107.5(3) . .
C110 C109 H109 126.3 . .
C79 C109 H109 126.3 . .
C109 C110 C81 107.9(3) . .
C109 C110 H110 126.1 . .
C81 C110 H110 126.1 . .
C113 C111 C86 118.7(3) . .
C113 C111 C112 120.7(3) . .
C86 C111 C112 120.6(3) . .
C111 C112 H11A 109.5 . .
C111 C112 H11B 109.5 . .
H11A C112 H11B 109.5 . .
C111 C112 H11C 109.5 . .
H11A C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
C83 C113 C111 122.0(3) . .
C83 C113 H113 119.0 . .
C111 C113 H113 119.0 . .
C85 C114 H11D 109.5 . .
C85 C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
C85 C114 H11F 109.5 . .
H11D C114 H11F 109.5 . .
H11E C114 H11F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C21 1.382(3) .
O1 C33 1.422(4) .
O2 C11 1.379(3) .
O2 C42 1.441(4) .
C1 C2 1.521(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C27 1.360(5) .
C2 C3 1.371(5) .
C3 C4 1.395(4) .
C3 H3 0.9500 .
C4 C5 1.387(4) .
C4 C51 1.521(5) .
C5 C26 1.390(4) .
C5 C6 1.503(4) .
C6 C25 1.381(4) .
C6 C7 1.408(4) .
C7 N7 1.379(3) .
C7 C36 1.403(4) .
N7 C9 1.348(4) .
N7 H8 0.8800 .
C9 C37 1.422(4) .
C9 C10 1.459(4) .
C10 C38 1.396(4) .
C10 C11 1.404(4) .
C11 C12 1.399(4) .
C12 C41 1.408(4) .
C12 C13 1.459(4) .
C13 N1 1.366(3) .
C13 C43 1.399(4) .
N1 C15 1.382(3) .
C15 C44 1.388(4) .
C15 C16 1.422(4) .
C16 C17 1.379(4) .
C16 C32 1.498(4) .
C17 N2 1.388(3) .
C17 C45 1.435(4) .
N2 C19 1.313(4) .
N2 H18 0.8800 .
C19 C46 1.443(4) .
C19 C20 1.467(4) .
C20 C47 1.391(4) .
C20 C21 1.398(4) .
C21 C22 1.397(4) .
C22 C49 1.401(4) .
C22 C23 1.469(4) .
C23 N8 1.338(4) 7_565
C23 C34 1.425(4) 7_565
N8 C23 1.338(4) 7_565
N8 C25 1.397(3) .
C25 C35 1.419(4) .
C26 C27 1.398(4) .
C26 C50 1.504(5) .
C27 H27 0.9500 .
C28 C29 1.513(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.366(5) .
C29 C54 1.376(6) .
C30 C31 1.393(4) .
C30 H30 0.9500 .
C31 C32 1.399(4) .
C31 C53 1.504(5) .
C32 C55 1.389(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.356(4) .
C34 C23 1.425(4) 7_565
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.367(4) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.379(4) .
C38 H38 0.9500 .
C39 C41 1.384(4) .
C39 C40 1.510(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.385(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.337(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.392(4) .
C47 H47 0.9500 .
C48 C49 1.385(4) .
C48 C52 1.505(4) .
C49 H49 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.406(5) .
C54 H54 0.9500 .
C55 C56 1.496(5) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.540(5) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C96 1.369(6) .
C58 C59 1.378(6) .
C59 C60 1.410(5) .
C59 H59 0.9500 .
C60 C61 1.364(5) .
C60 C95 1.492(6) .
C61 C97 1.384(5) .
C61 C62 1.518(5) .
C62 C63 1.382(4) .
C62 C81 1.417(5) .
C63 N3 1.389(4) .
C63 C106 1.417(4) .
N3 C65 1.320(4) .
N3 H64 0.8800 .
C65 C105 1.436(4) .
C65 C66 1.475(4) .
C66 C91 1.389(4) .
C66 C67 1.393(4) .
C67 O4 1.372(4) .
C67 C68 1.410(4) .
C68 C93 1.390(4) .
C68 C69 1.460(4) .
C69 N5 1.334(4) .
C69 C88 1.429(4) .
N5 C71 1.384(4) .
N5 H70 0.8800 .
C71 C72 1.391(4) 5_666
C71 C87 1.422(4) .
C72 C71 1.391(4) 5_666
C72 C73 1.409(4) .
C72 C86 1.493(4) .
C73 N6 1.385(4) .
C73 C104 1.405(4) .
N6 C75 1.365(4) .
C75 C103 1.398(4) .
C75 C76 1.460(4) .
C76 C102 1.385(4) .
C76 C77 1.401(4) .
C77 C78 1.379(4) .
C77 O3 1.380(4) .
C78 C99 1.397(5) .
C78 C79 1.473(4) .
C79 N4 1.353(4) .
C79 C109 1.406(5) .
N4 C81 1.390(4) .
C81 C110 1.404(5) .
C82 C83 1.504(4) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C113 1.381(4) .
C83 C84 1.386(4) .
C84 C85 1.395(4) .
C84 H84 0.9500 .
C85 C86 1.394(4) .
C85 C114 1.508(4) .
C86 C111 1.397(4) .
C87 C88 1.349(4) .
C87 H87 0.9500 .
C88 H88 0.9500 .
O4 C90 1.442(4) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.396(4) .
C91 H91 0.9500 .
C92 C93 1.380(4) .
C92 C94 1.508(5) .
C93 H93 0.9500 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.399(5) .
C96 H96 0.9500 .
C97 C98 1.522(6) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.381(5) .
C99 H99 0.9500 .
C100 C102 1.381(4) .
C100 C101 1.510(5) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 H102 0.9500 .
C103 C104 1.375(4) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C105 C106 1.357(4) .
C105 H105 0.9500 .
C106 H106 0.9500 .
O3 C108 1.419(7) .
C108 H114 0.9800 .
C108 H115 0.9800 .
C108 H116 0.9800 .
C109 C110 1.382(5) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C113 1.385(4) .
C111 C112 1.501(4) .
C112 H11A 0.9800 .
C112 H11B 0.9800 .
C112 H11C 0.9800 .
C113 H113 0.9500 .
C114 H11D 0.9800 .
C114 H11E 0.9800 .
C114 H11F 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.876 -0.250 1015 244 ' '
2 0.500 0.624 0.250 1015 243 ' '
3 0.500 0.376 -0.250 1015 244 ' '
4 1.000 0.124 0.250 1015 243 ' '
