#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:36:31 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/05/4130588.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_4130588
loop_
_publ_author_name
'Okujima, Tetsuo'
'Ando, Chie'
'Agrawal, Saurabh'
'Matsumoto, Hiroki'
'Mori, Shigeki'
'Ohara, Keishi'
'Hisaki, Ichiro'
'Nakae, Takahiro'
'Takase, Masayoshi'
'Uno, Hidemitsu'
'Kobayashi, Nagao'
_publ_section_title
;
 Template Synthesis of Decaphyrin without Meso-Bridges: Cyclo[10]pyrrole.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7540
_journal_page_last               7543
_journal_paper_doi               10.1021/jacs.6b04941
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C220 H230 N10'
_chemical_formula_sum            'C220 H230 N10'
_chemical_formula_weight         3014.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                114.8358(7)
_cell_angle_beta                 97.8836(7)
_cell_angle_gamma                103.4842(5)
_cell_formula_units_Z            1
_cell_length_a                   13.8029(2)
_cell_length_b                   24.1019(4)
_cell_length_c                   24.1387(3)
_cell_measurement_reflns_used    21294
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.855
_cell_measurement_theta_min      2.260
_cell_volume                     6830.69(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  PIRATUS
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21312
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.855
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         21292
_refine_ls_number_restraints     2318
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.1130
_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)+(0.0790P)²+4.8900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.2909
_reflns_number_gt                14806
_reflns_number_total             21312
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja6b04941_si_002.cif
_cod_data_source_block           Cyclo10pyrrole
_cod_original_cell_volume        6830.69(19)
_cod_database_code               4130588
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3436(2) 0.40004(13) 0.26897(14) 0.0638(8) Uani 1 1 d . U . . .
H1 H 0.3568 0.4126 0.3099 0.077 Uiso 1 1 calc R U . . .
N2 N 0.3053(2) 0.53096(13) 0.32925(13) 0.0619(7) Uani 1 1 d . U . . .
H2 H 0.3572 0.5331 0.3566 0.074 Uiso 1 1 calc R U . . .
N3 N 0.3213(2) 0.64284(14) 0.45798(13) 0.0617(7) Uani 1 1 d . U . . .
H3 H 0.3344 0.6123 0.4656 0.074 Uiso 1 1 calc R U . . .
N4 N 0.4276(2) 0.70785(13) 0.60184(13) 0.0607(7) Uani 1 1 d . U . . .
H4N H 0.4557 0.6779 0.5835 0.073 Uiso 1 1 calc R U . . .
N5 N 0.5342(2) 0.68438(14) 0.70625(13) 0.0619(7) Uani 1 1 d . U . . .
H5 H 0.5086 0.6465 0.6721 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3650(3) 0.34861(16) 0.22532(16) 0.0618(8) Uani 1 1 d . U . . .
C2 C 0.3381(3) 0.34662(16) 0.16653(16) 0.0601(8) Uani 1 1 d . U . . .
C3 C 0.3539(3) 0.31963(17) 0.10299(17) 0.0634(8) Uani 1 1 d . U . . .
C4 C 0.3978(3) 0.27531(18) 0.06970(19) 0.0711(9) Uani 1 1 d . U . . .
H4 H 0.4256 0.2527 0.0884 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4021(4) 0.2631(2) 0.0076(2) 0.0813(9) Uani 1 1 d D U . . .
C6 C 0.3602(4) 0.2960(2) -0.0195(2) 0.0833(10) Uani 1 1 d . U . . .
H6 H 0.3618 0.2869 -0.0616 0.100 Uiso 1 1 calc R U . . .
C7 C 0.3155(3) 0.3426(2) 0.01409(19) 0.0749(9) Uani 1 1 d . U . . .
C8 C 0.2748(4) 0.3822(2) -0.0064(2) 0.0815(10) Uani 1 1 d . U . . .
H8 H 0.2718 0.3757 -0.0483 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2398(4) 0.4292(2) 0.0321(2) 0.0787(9) Uani 1 1 d D U . . .
C10 C 0.2450(3) 0.44036(19) 0.09536(18) 0.0729(9) Uani 1 1 d . U . . .
H10 H 0.2243 0.4744 0.1230 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2800(3) 0.40187(17) 0.11643(17) 0.0653(8) Uani 1 1 d . U . . .
C12 C 0.3136(3) 0.35280(18) 0.07433(18) 0.0665(8) Uani 1 1 d . U . . .
C13 C 0.2961(3) 0.39680(16) 0.17523(16) 0.0614(8) Uani 1 1 d . U . . .
C14 C 0.2984(3) 0.42890(16) 0.23884(16) 0.0619(8) Uani 1 1 d . U . . .
C15 C 0.4535(4) 0.2132(2) -0.0278(2) 0.0967(11) Uani 1 1 d D U . . .
C16 C 0.4798(12) 0.2153(6) -0.0851(5) 0.113(3) Uani 0.621(11) 1 d D U P A 1
H16A H 0.4163 0.2055 -0.1162 0.169 Uiso 0.621(11) 1 calc R U P A 1
H16B H 0.5140 0.1832 -0.1038 0.169 Uiso 0.621(11) 1 calc R U P A 1
H16C H 0.5262 0.2584 -0.0730 0.169 Uiso 0.621(11) 1 calc R U P A 1
C17 C 0.5612(7) 0.2315(6) 0.0216(5) 0.105(2) Uani 0.621(11) 1 d D U P A 1
H17A H 0.5927 0.1976 0.0042 0.158 Uiso 0.621(11) 1 calc R U P A 1
H17B H 0.5484 0.2354 0.0618 0.158 Uiso 0.621(11) 1 calc R U P A 1
H17C H 0.6081 0.2728 0.0288 0.158 Uiso 0.621(11) 1 calc R U P A 1
C18 C 0.3942(9) 0.1490(4) -0.0380(6) 0.112(2) Uani 0.621(11) 1 d D U P A 1
H18A H 0.4402 0.1230 -0.0410 0.168 Uiso 0.621(11) 1 calc R U P A 1
H18B H 0.3387 0.1276 -0.0774 0.168 Uiso 0.621(11) 1 calc R U P A 1
H18C H 0.3643 0.1536 -0.0024 0.168 Uiso 0.621(11) 1 calc R U P A 1
C16A C 0.3588(11) 0.1495(6) -0.0766(9) 0.118(4) Uani 0.379(11) 1 d D U P A 2
H16D H 0.3825 0.1117 -0.0896 0.177 Uiso 0.379(11) 1 calc R U P A 2
H16E H 0.3328 0.1538 -0.1140 0.177 Uiso 0.379(11) 1 calc R U P A 2
H16F H 0.3034 0.1440 -0.0561 0.177 Uiso 0.379(11) 1 calc R U P A 2
C17A C 0.5106(16) 0.2370(9) -0.0689(9) 0.101(3) Uani 0.379(11) 1 d D U P A 2
H17D H 0.5687 0.2766 -0.0413 0.151 Uiso 0.379(11) 1 calc R U P A 2
H17E H 0.4626 0.2458 -0.0955 0.151 Uiso 0.379(11) 1 calc R U P A 2
H17F H 0.5366 0.2035 -0.0959 0.151 Uiso 0.379(11) 1 calc R U P A 2
C18A C 0.5220(15) 0.1942(9) 0.0062(8) 0.105(3) Uani 0.379(11) 1 d D U P A 2
H18D H 0.5846 0.2311 0.0329 0.157 Uiso 0.379(11) 1 calc R U P A 2
H18E H 0.5407 0.1588 -0.0240 0.157 Uiso 0.379(11) 1 calc R U P A 2
H18F H 0.4871 0.1798 0.0329 0.157 Uiso 0.379(11) 1 calc R U P A 2
C19 C 0.2013(4) 0.4731(2) 0.0094(2) 0.0919(11) Uani 1 1 d D U . . .
C20 C 0.1056(8) 0.4263(4) -0.0519(4) 0.099(2) Uani 0.601(8) 1 d D U P B 1
H20A H 0.1292 0.3963 -0.0850 0.149 Uiso 0.601(8) 1 calc R U P B 1
H20B H 0.0772 0.4522 -0.0676 0.149 Uiso 0.601(8) 1 calc R U P B 1
H20C H 0.0520 0.4017 -0.0406 0.149 Uiso 0.601(8) 1 calc R U P B 1
C21 C 0.1700(10) 0.5229(5) 0.0568(5) 0.105(2) Uani 0.601(8) 1 d D U P B 1
H21A H 0.1326 0.5421 0.0363 0.157 Uiso 0.601(8) 1 calc R U P B 1
H21B H 0.2316 0.5565 0.0896 0.157 Uiso 0.601(8) 1 calc R U P B 1
H21C H 0.1250 0.5032 0.0763 0.157 Uiso 0.601(8) 1 calc R U P B 1
C22 C 0.2817(7) 0.5013(5) -0.0178(5) 0.106(2) Uani 0.601(8) 1 d D U P B 1
H22A H 0.2843 0.4668 -0.0573 0.158 Uiso 0.601(8) 1 calc R U P B 1
H22B H 0.3498 0.5210 0.0128 0.158 Uiso 0.601(8) 1 calc R U P B 1
H22C H 0.2626 0.5342 -0.0262 0.158 Uiso 0.601(8) 1 calc R U P B 1
C20A C 0.1213(12) 0.4975(8) 0.0438(7) 0.098(3) Uani 0.399(8) 1 d D U P B 2
H20D H 0.1101 0.5329 0.0367 0.147 Uiso 0.399(8) 1 calc R U P B 2
H20E H 0.1473 0.5129 0.0893 0.147 Uiso 0.399(8) 1 calc R U P B 2
H20F H 0.0558 0.4620 0.0272 0.147 Uiso 0.399(8) 1 calc R U P B 2
C21A C 0.2941(10) 0.5371(6) 0.0365(7) 0.109(3) Uani 0.399(8) 1 d D U P B 2
H21D H 0.3589 0.5271 0.0365 0.163 Uiso 0.399(8) 1 calc R U P B 2
H21E H 0.2953 0.5659 0.0800 0.163 Uiso 0.399(8) 1 calc R U P B 2
H21F H 0.2861 0.5583 0.0101 0.163 Uiso 0.399(8) 1 calc R U P B 2
C22A C 0.1710(15) 0.4482(7) -0.0589(5) 0.105(3) Uani 0.399(8) 1 d D U P B 2
H22D H 0.1278 0.4028 -0.0790 0.157 Uiso 0.399(8) 1 calc R U P B 2
H22E H 0.2330 0.4518 -0.0744 0.157 Uiso 0.399(8) 1 calc R U P B 2
H22F H 0.1319 0.4733 -0.0691 0.157 Uiso 0.399(8) 1 calc R U P B 2
C23 C 0.2622(3) 0.48192(17) 0.26927(16) 0.0630(8) Uani 1 1 d . U . . .
C24 C 0.1774(3) 0.49402(17) 0.24206(17) 0.0648(8) Uani 1 1 d . U . . .
C25 C 0.0841(3) 0.46318(17) 0.19075(17) 0.0649(8) Uani 1 1 d . U . . .
C26 C 0.0380(3) 0.40432(17) 0.13734(17) 0.0666(9) Uani 1 1 d . U . . .
H26 H 0.0722 0.3728 0.1264 0.080 Uiso 1 1 calc R U . . .
C27 C -0.0604(3) 0.39066(18) 0.09868(18) 0.0697(9) Uani 1 1 d . U . . .
C28 C -0.1107(3) 0.43577(18) 0.11563(18) 0.0712(9) Uani 1 1 d . U . . .
H28 H -0.1762 0.4261 0.0890 0.085 Uiso 1 1 calc R U . . .
C29 C -0.0690(3) 0.49599(19) 0.17107(18) 0.0690(9) Uani 1 1 d . U . . .
C30 C -0.1154(3) 0.5446(2) 0.19560(19) 0.0761(10) Uani 1 1 d . U . . .
H30 H -0.1817 0.5385 0.1723 0.091 Uiso 1 1 calc R U . . .
C31 C -0.0679(3) 0.6001(2) 0.25183(19) 0.0757(9) Uani 1 1 d D U . . .
C32 C 0.0316(3) 0.60967(19) 0.28836(19) 0.0696(9) Uani 1 1 d . U . . .
H32 H 0.0635 0.6469 0.3284 0.084 Uiso 1 1 calc R U . . .
C33 C 0.0800(3) 0.56431(17) 0.26478(16) 0.0635(8) Uani 1 1 d . U . . .
C34 C 0.0289(3) 0.50857(17) 0.20674(17) 0.0650(8) Uani 1 1 d . U . . .
C35 C 0.1767(3) 0.55478(17) 0.28748(16) 0.0629(8) Uani 1 1 d . U . . .
C36 C 0.2561(3) 0.57686(16) 0.34109(16) 0.0609(8) Uani 1 1 d . U . . .
C37 C -0.1097(4) 0.3231(2) 0.0401(2) 0.0815(10) Uani 1 1 d . U . . .
C38 C -0.1968(4) 0.3212(2) -0.0048(2) 0.1009(15) Uani 1 1 d . U . . .
H38A H -0.1729 0.3548 -0.0172 0.151 Uiso 1 1 calc R U . . .
H38B H -0.2524 0.3288 0.0156 0.151 Uiso 1 1 calc R U . . .
H38C H -0.2226 0.2787 -0.0425 0.151 Uiso 1 1 calc R U . . .
C39 C -0.1449(5) 0.2745(2) 0.0642(3) 0.1170(17) Uani 1 1 d . U . . .
H39A H -0.2018 0.2826 0.0832 0.175 Uiso 1 1 calc R U . . .
H39B H -0.0870 0.2792 0.0962 0.175 Uiso 1 1 calc R U . . .
H39C H -0.1685 0.2306 0.0288 0.175 Uiso 1 1 calc R U . . .
C40 C -0.0302(5) 0.3055(3) 0.0025(3) 0.1277(19) Uani 1 1 d . U . . .
H40A H 0.0283 0.3043 0.0295 0.192 Uiso 1 1 calc R U . . .
H40B H -0.0056 0.3380 -0.0111 0.192 Uiso 1 1 calc R U . . .
H40C H -0.0628 0.2630 -0.0347 0.192 Uiso 1 1 calc R U . . .
C41 C -0.1191(4) 0.6516(2) 0.2798(2) 0.0950(12) Uani 1 1 d D U . . .
C42 C -0.1349(8) 0.6558(5) 0.3437(4) 0.120(2) Uani 0.673(8) 1 d D U P C 1
H42A H -0.1859 0.6156 0.3358 0.180 Uiso 0.673(8) 1 calc R U P C 1
H42B H -0.1597 0.6922 0.3649 0.180 Uiso 0.673(8) 1 calc R U P C 1
H42C H -0.0690 0.6623 0.3706 0.180 Uiso 0.673(8) 1 calc R U P C 1
C43 C -0.0417(7) 0.7181(3) 0.2939(6) 0.121(2) Uani 0.673(8) 1 d D U P C 1
H43A H -0.0755 0.7513 0.3072 0.181 Uiso 0.673(8) 1 calc R U P C 1
H43B H -0.0208 0.7140 0.2556 0.181 Uiso 0.673(8) 1 calc R U P C 1
H43C H 0.0195 0.7303 0.3278 0.181 Uiso 0.673(8) 1 calc R U P C 1
C44 C -0.2199(7) 0.6388(5) 0.2366(4) 0.110(2) Uani 0.673(8) 1 d D U P C 1
H44A H -0.2136 0.6236 0.1931 0.165 Uiso 0.673(8) 1 calc R U P C 1
H44B H -0.2375 0.6788 0.2501 0.165 Uiso 0.673(8) 1 calc R U P C 1
H44C H -0.2743 0.6058 0.2384 0.165 Uiso 0.673(8) 1 calc R U P C 1
C42A C -0.2034(14) 0.6242(8) 0.3079(9) 0.118(3) Uani 0.327(8) 1 d D U P C 2
H42D H -0.1700 0.6302 0.3495 0.177 Uiso 0.327(8) 1 calc R U P C 2
H42E H -0.2386 0.5781 0.2794 0.177 Uiso 0.327(8) 1 calc R U P C 2
H42F H -0.2539 0.6473 0.3124 0.177 Uiso 0.327(8) 1 calc R U P C 2
C43A C -0.1729(16) 0.6603(9) 0.2250(7) 0.106(3) Uani 0.327(8) 1 d D U P C 2
H43D H -0.2151 0.6882 0.2403 0.159 Uiso 0.327(8) 1 calc R U P C 2
H43E H -0.2171 0.6181 0.1906 0.159 Uiso 0.327(8) 1 calc R U P C 2
H43F H -0.1205 0.6802 0.2094 0.159 Uiso 0.327(8) 1 calc R U P C 2
C44A C -0.0523(12) 0.7150(6) 0.3334(8) 0.102(3) Uani 0.327(8) 1 d D U P C 2
H44D H -0.0191 0.7082 0.3676 0.154 Uiso 0.327(8) 1 calc R U P C 2
H44E H -0.0946 0.7427 0.3491 0.154 Uiso 0.327(8) 1 calc R U P C 2
H44F H 0.0009 0.7358 0.3189 0.154 Uiso 0.327(8) 1 calc R U P C 2
C45 C 0.2846(3) 0.63618(16) 0.39864(16) 0.0601(8) Uani 1 1 d . U . . .
C46 C 0.2791(3) 0.69564(16) 0.40693(16) 0.0602(8) Uani 1 1 d . U . . .
C47 C 0.2685(3) 0.73247(17) 0.37210(17) 0.0650(8) Uani 1 1 d . U . . .
C48 C 0.2501(3) 0.72067(19) 0.31016(18) 0.0731(9) Uani 1 1 d . U . . .
H48 H 0.2350 0.6779 0.2773 0.088 Uiso 1 1 calc R U . . .
C49 C 0.2534(4) 0.7714(2) 0.2949(2) 0.0848(10) Uani 1 1 d D U . . .
C50 C 0.2760(4) 0.8333(2) 0.3433(2) 0.0869(11) Uani 1 1 d . U . . .
H50 H 0.2763 0.8670 0.3326 0.104 Uiso 1 1 calc R U . . .
C51 C 0.2989(4) 0.84861(19) 0.4082(2) 0.0785(9) Uani 1 1 d . U . . .
C52 C 0.3287(4) 0.9106(2) 0.4625(2) 0.0857(11) Uani 1 1 d . U . . .
H52 H 0.3286 0.9471 0.4566 0.103 Uiso 1 1 calc R U . . .
C53 C 0.3577(4) 0.91912(19) 0.5234(2) 0.0838(10) Uani 1 1 d . U . . .
C54 C 0.3528(3) 0.86435(18) 0.53252(19) 0.0717(9) Uani 1 1 d . U . . .
H54 H 0.3725 0.8698 0.5742 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3202(3) 0.80415(17) 0.48246(17) 0.0632(8) Uani 1 1 d . U . . .
C56 C 0.2943(3) 0.79699(17) 0.42026(18) 0.0666(8) Uani 1 1 d . U . . .
C57 C 0.3092(3) 0.73748(16) 0.47201(16) 0.0592(8) Uani 1 1 d . U . . .
C58 C 0.3342(3) 0.70444(16) 0.50348(16) 0.0589(8) Uani 1 1 d . U . . .
C59 C 0.2325(5) 0.7568(2) 0.2256(2) 0.1056(13) Uani 1 1 d D U . . .
C60 C 0.2312(13) 0.8079(5) 0.2113(5) 0.115(3) Uani 0.535(8) 1 d D U P D 1
H60A H 0.1870 0.8308 0.2334 0.173 Uiso 0.535(8) 1 calc R U P D 1
H60B H 0.2040 0.7904 0.1656 0.173 Uiso 0.535(8) 1 calc R U P D 1
H60C H 0.3016 0.8380 0.2251 0.173 Uiso 0.535(8) 1 calc R U P D 1
C61 C 0.3099(10) 0.7183(6) 0.1966(5) 0.119(2) Uani 0.535(8) 1 d D U P D 1
H61A H 0.3229 0.7240 0.1601 0.179 Uiso 0.535(8) 1 calc R U P D 1
H61B H 0.2784 0.6722 0.1832 0.179 Uiso 0.535(8) 1 calc R U P D 1
H61C H 0.3754 0.7353 0.2290 0.179 Uiso 0.535(8) 1 calc R U P D 1
C62 C 0.1248(10) 0.7009(5) 0.1877(5) 0.112(3) Uani 0.535(8) 1 d D U P D 1
H62A H 0.0689 0.7173 0.2012 0.168 Uiso 0.535(8) 1 calc R U P D 1
H62B H 0.1242 0.6646 0.1964 0.168 Uiso 0.535(8) 1 calc R U P D 1
H62C H 0.1149 0.6864 0.1422 0.168 Uiso 0.535(8) 1 calc R U P D 1
C60A C 0.1645(12) 0.7993(6) 0.2158(6) 0.110(3) Uani 0.465(8) 1 d D U P D 2
H60D H 0.0953 0.7834 0.2203 0.165 Uiso 0.465(8) 1 calc R U P D 2
H60E H 0.1588 0.7957 0.1735 0.165 Uiso 0.465(8) 1 calc R U P D 2
H60F H 0.1978 0.8446 0.2478 0.165 Uiso 0.465(8) 1 calc R U P D 2
C61A C 0.3366(10) 0.7894(6) 0.2180(5) 0.121(3) Uani 0.465(8) 1 d D U P D 2
H61D H 0.3561 0.8364 0.2435 0.182 Uiso 0.465(8) 1 calc R U P D 2
H61E H 0.3298 0.7783 0.1733 0.182 Uiso 0.465(8) 1 calc R U P D 2
H61F H 0.3901 0.7742 0.2323 0.182 Uiso 0.465(8) 1 calc R U P D 2
C62A C 0.1797(14) 0.6912(5) 0.1800(6) 0.115(3) Uani 0.465(8) 1 d D U P D 2
H62D H 0.1897 0.6843 0.1385 0.172 Uiso 0.465(8) 1 calc R U P D 2
H62E H 0.1057 0.6811 0.1776 0.172 Uiso 0.465(8) 1 calc R U P D 2
H62F H 0.2072 0.6630 0.1925 0.172 Uiso 0.465(8) 1 calc R U P D 2
C63 C 0.3994(5) 0.9863(2) 0.5826(3) 0.1070(13) Uani 1 1 d . U . . .
C64 C 0.4094(6) 1.0423(2) 0.5652(3) 0.1263(18) Uani 1 1 d . U . . .
H64A H 0.4297 1.0836 0.6040 0.189 Uiso 1 1 calc R U . . .
H64B H 0.3428 1.0356 0.5387 0.189 Uiso 1 1 calc R U . . .
H64C H 0.4620 1.0430 0.5418 0.189 Uiso 1 1 calc R U . . .
C65 C 0.3301(7) 0.9872(3) 0.6259(3) 0.153(2) Uani 1 1 d . U . . .
H65A H 0.2585 0.9764 0.6028 0.230 Uiso 1 1 calc R U . . .
H65B H 0.3519 1.0303 0.6624 0.230 Uiso 1 1 calc R U . . .
H65C H 0.3347 0.9554 0.6405 0.230 Uiso 1 1 calc R U . . .
C66 C 0.5079(6) 0.9965(3) 0.6167(3) 0.1309(18) Uani 1 1 d . U . . .
H66A H 0.5055 0.9653 0.6330 0.196 Uiso 1 1 calc R U . . .
H66B H 0.5371 1.0405 0.6520 0.196 Uiso 1 1 calc R U . . .
H66C H 0.5513 0.9902 0.5871 0.196 Uiso 1 1 calc R U . . .
C67 C 0.3601(3) 0.72632(16) 0.56997(16) 0.0590(8) Uani 1 1 d . U . . .
C68 C 0.3302(3) 0.77209(16) 0.61547(16) 0.0582(8) Uani 1 1 d . U . . .
C69 C 0.2515(3) 0.80472(17) 0.62417(16) 0.0617(8) Uani 1 1 d . U . . .
C70 C 0.1713(3) 0.80651(19) 0.58462(18) 0.0689(9) Uani 1 1 d . U . . .
H70 H 0.1605 0.7845 0.5400 0.083 Uiso 1 1 calc R U . . .
C71 C 0.1052(3) 0.8413(2) 0.6108(2) 0.0800(9) Uani 1 1 d D U . . .
C72 C 0.1199(3) 0.8717(2) 0.67536(19) 0.0784(10) Uani 1 1 d . U . . .
H72 H 0.0750 0.8950 0.6922 0.094 Uiso 1 1 calc R U . . .
C73 C 0.1992(3) 0.86972(19) 0.71779(18) 0.0686(8) Uani 1 1 d . U . . .
C74 C 0.2182(3) 0.89476(19) 0.78360(18) 0.0709(9) Uani 1 1 d . U . . .
H74 H 0.1786 0.9201 0.8048 0.085 Uiso 1 1 calc R U . . .
C75 C 0.2932(3) 0.88384(18) 0.81902(18) 0.0681(8) Uani 1 1 d . U . . .
C76 C 0.3541(3) 0.84723(17) 0.78819(16) 0.0629(8) Uani 1 1 d . U . . .
H76 H 0.4047 0.8391 0.8119 0.075 Uiso 1 1 calc R U . . .
C77 C 0.3399(3) 0.82357(16) 0.72407(16) 0.0591(8) Uani 1 1 d . U . . .
C78 C 0.2628(3) 0.83461(17) 0.68962(16) 0.0606(8) Uani 1 1 d . U . . .
C79 C 0.3822(3) 0.78300(16) 0.67571(16) 0.0589(8) Uani 1 1 d . U . . .
C80 C 0.4438(3) 0.74308(16) 0.66580(15) 0.0584(8) Uani 1 1 d . U . . .
C81 C 0.0158(4) 0.8416(3) 0.5652(2) 0.1005(12) Uani 1 1 d D U . . .
C82 C -0.0449(7) 0.8823(6) 0.5969(4) 0.112(2) Uani 0.687(8) 1 d D U P E 1
H82A H -0.1112 0.8700 0.5669 0.168 Uiso 0.687(8) 1 calc R U P E 1
H82B H -0.0065 0.9278 0.6115 0.168 Uiso 0.687(8) 1 calc R U P E 1
H82C H -0.0573 0.8761 0.6332 0.168 Uiso 0.687(8) 1 calc R U P E 1
C83 C 0.0606(8) 0.8602(6) 0.5174(4) 0.112(2) Uani 0.687(8) 1 d D U P E 1
H83A H 0.0999 0.9064 0.5388 0.168 Uiso 0.687(8) 1 calc R U P E 1
H83B H 0.0039 0.8507 0.4821 0.168 Uiso 0.687(8) 1 calc R U P E 1
H83C H 0.1064 0.8352 0.5012 0.168 Uiso 0.687(8) 1 calc R U P E 1
C84 C -0.0590(6) 0.7707(4) 0.5267(4) 0.124(2) Uani 0.687(8) 1 d D U P E 1
H84A H -0.1149 0.7681 0.4951 0.187 Uiso 0.687(8) 1 calc R U P E 1
H84B H -0.0882 0.7571 0.5555 0.187 Uiso 0.687(8) 1 calc R U P E 1
H84C H -0.0207 0.7422 0.5054 0.187 Uiso 0.687(8) 1 calc R U P E 1
C82A C 0.0136(15) 0.9160(8) 0.6002(8) 0.109(3) Uani 0.313(8) 1 d D U P E 2
H82D H 0.0777 0.9456 0.6020 0.164 Uiso 0.313(8) 1 calc R U P E 2
H82E H 0.0075 0.9272 0.6433 0.164 Uiso 0.313(8) 1 calc R U P E 2
H82F H -0.0456 0.9198 0.5762 0.164 Uiso 0.313(8) 1 calc R U P E 2
C83A C 0.0222(17) 0.8237(12) 0.5001(7) 0.110(3) Uani 0.313(8) 1 d D U P E 2
H83D H 0.0931 0.8436 0.5006 0.166 Uiso 0.313(8) 1 calc R U P E 2
H83E H -0.0251 0.8388 0.4803 0.166 Uiso 0.313(8) 1 calc R U P E 2
H83F H 0.0031 0.7766 0.4758 0.166 Uiso 0.313(8) 1 calc R U P E 2
C84A C -0.0845(11) 0.8081(11) 0.5742(10) 0.126(3) Uani 0.313(8) 1 d D U P E 2
H84D H -0.1433 0.8107 0.5487 0.189 Uiso 0.313(8) 1 calc R U P E 2
H84E H -0.0838 0.8294 0.6190 0.189 Uiso 0.313(8) 1 calc R U P E 2
H84F H -0.0911 0.7627 0.5608 0.189 Uiso 0.313(8) 1 calc R U P E 2
C85 C 0.3074(4) 0.9081(2) 0.89038(19) 0.0788(10) Uani 1 1 d . U . . .
C86 C 0.2879(7) 0.9715(3) 0.9196(3) 0.149(2) Uani 1 1 d . U . . .
H86A H 0.2134 0.9638 0.9139 0.224 Uiso 1 1 calc R U . . .
H86B H 0.3141 0.9972 0.8991 0.224 Uiso 1 1 calc R U . . .
H86C H 0.3233 0.9950 0.9649 0.224 Uiso 1 1 calc R U . . .
C87 C 0.2327(6) 0.8591(4) 0.8985(3) 0.146(2) Uani 1 1 d . U . . .
H87A H 0.1622 0.8555 0.8803 0.219 Uiso 1 1 calc R U . . .
H87B H 0.2429 0.8720 0.9437 0.219 Uiso 1 1 calc R U . . .
H87C H 0.2436 0.8172 0.8770 0.219 Uiso 1 1 calc R U . . .
C88 C 0.4145(5) 0.9177(3) 0.9245(2) 0.1150(16) Uani 1 1 d . U . . .
H88A H 0.4166 0.9269 0.9684 0.172 Uiso 1 1 calc R U . . .
H88B H 0.4641 0.9540 0.9243 0.172 Uiso 1 1 calc R U . . .
H88C H 0.4325 0.8784 0.9032 0.172 Uiso 1 1 calc R U . . .
C89 C 0.5145(3) 0.74028(16) 0.71278(16) 0.0597(8) Uani 1 1 d . U . . .
C90 C 0.5720(3) 0.78979(16) 0.77251(16) 0.0590(8) Uani 1 1 d . U . . .
C91 C 0.6107(3) 0.86045(16) 0.81052(15) 0.0573(7) Uani 1 1 d . U . . .
C92 C 0.5973(3) 0.91222(16) 0.80447(16) 0.0591(8) Uani 1 1 d . U . . .
H92 H 0.5492 0.9055 0.7683 0.071 Uiso 1 1 calc R U . . .
C93 C 0.6553(3) 0.97639(16) 0.85227(16) 0.0607(8) Uani 1 1 d . U . . .
C94 C 0.7262(3) 0.98583(17) 0.90436(16) 0.0607(8) Uani 1 1 d . U . . .
H94 H 0.7635 1.0287 0.9363 0.073 Uiso 1 1 calc R U . . .
C95 C 0.7450(3) 0.93388(16) 0.91172(16) 0.0573(7) Uani 1 1 d . U . . .
C96 C 0.8207(3) 0.93684(17) 0.96022(16) 0.0601(8) Uani 1 1 d . U . . .
H96 H 0.8604 0.9777 0.9949 0.072 Uiso 1 1 calc R U . . .
C97 C 0.8382(3) 0.88139(17) 0.95822(16) 0.0606(8) Uani 1 1 d . U . . .
C98 C 0.7778(3) 0.81995(17) 0.90756(16) 0.0607(8) Uani 1 1 d . U . . .
H98 H 0.7908 0.7822 0.9055 0.073 Uiso 1 1 calc R U . . .
C99 C 0.7001(3) 0.81465(16) 0.86129(16) 0.0578(8) Uani 1 1 d . U . . .
C100 C 0.6858(3) 0.87240(16) 0.86441(15) 0.0572(7) Uani 1 1 d . U . . .
C101 C 0.6251(3) 0.76272(16) 0.80313(16) 0.0602(8) Uani 1 1 d . U . . .
C102 C 0.6004(3) 0.69739(17) 0.76182(16) 0.0621(8) Uani 1 1 d . U . . .
C103 C 0.6379(3) 1.03243(18) 0.84188(19) 0.0723(9) Uani 1 1 d . U . . .
C104 C 0.5248(4) 1.0278(2) 0.8352(3) 0.1049(14) Uani 1 1 d . U . . .
H10A H 0.5099 1.0569 0.8191 0.157 Uiso 1 1 calc R U . . .
H10B H 0.5104 1.0403 0.8767 0.157 Uiso 1 1 calc R U . . .
H10C H 0.4811 0.9833 0.8057 0.157 Uiso 1 1 calc R U . . .
C105 C 0.7018(4) 1.09784(19) 0.8951(2) 0.0953(14) Uani 1 1 d . U . . .
H10D H 0.6856 1.1314 0.8864 0.143 Uiso 1 1 calc R U . . .
H10E H 0.7753 1.1029 0.8989 0.143 Uiso 1 1 calc R U . . .
H10F H 0.6863 1.1019 0.9348 0.143 Uiso 1 1 calc R U . . .
C106 C 0.6660(5) 1.0267(2) 0.7807(2) 0.1059(15) Uani 1 1 d . U . . .
H10G H 0.7404 1.0338 0.7865 0.159 Uiso 1 1 calc R U . . .
H10H H 0.6481 1.0592 0.7709 0.159 Uiso 1 1 calc R U . . .
H10I H 0.6275 0.9834 0.7458 0.159 Uiso 1 1 calc R U . . .
C107 C 0.9247(3) 0.88358(18) 1.00687(18) 0.0678(9) Uani 1 1 d . U . . .
C108 C 0.9699(3) 0.9507(2) 1.06590(18) 0.0747(10) Uani 1 1 d . U . . .
H10J H 0.9156 0.9606 1.0869 0.112 Uiso 1 1 calc R U . . .
H10K H 0.9964 0.9835 1.0530 0.112 Uiso 1 1 calc R U . . .
H10L H 1.0262 0.9505 1.0953 0.112 Uiso 1 1 calc R U . . .
C109 C 1.0118(3) 0.8699(2) 0.9760(2) 0.0774(10) Uani 1 1 d . U . . .
H10M H 1.0382 0.9031 0.9635 0.116 Uiso 1 1 calc R U . . .
H10N H 0.9854 0.8274 0.9384 0.116 Uiso 1 1 calc R U . . .
H10O H 1.0678 0.8706 1.0062 0.116 Uiso 1 1 calc R U . . .
C110 C 0.8863(4) 0.8328(2) 1.0285(2) 0.0881(12) Uani 1 1 d . U . . .
H11A H 0.8581 0.7898 0.9916 0.132 Uiso 1 1 calc R U . . .
H11B H 0.8323 0.8424 1.0498 0.132 Uiso 1 1 calc R U . . .
H11C H 0.9440 0.8338 1.0579 0.132 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 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(1992, 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_3
C1 N1 C14 109.7(3) .
C1 N1 H1 125.2 .
C14 N1 H1 125.2 .
C23 N2 C36 110.2(3) .
C23 N2 H2 124.9 .
C36 N2 H2 124.9 .
C58 N3 C45 109.7(3) .
C58 N3 H3 125.1 .
C45 N3 H3 125.1 .
C80 N4 C67 109.9(2) .
C80 N4 H4N 125.0 .
C67 N4 H4N 125.0 .
C102 N5 C89 109.3(3) .
C102 N5 H5 125.4 .
C89 N5 H5 125.4 .
N1 C1 C2 107.8(3) .
N1 C1 C102 125.0(3) 2_666
C2 C1 C102 127.0(3) 2_666
C1 C2 C13 107.1(3) .
C1 C2 C3 142.5(3) .
C13 C2 C3 109.1(3) .
C4 C3 C12 118.8(3) .
C4 C3 C2 136.4(3) .
C12 C3 C2 104.7(3) .
C3 C4 C5 120.1(3) .
C3 C4 H4 119.9 .
C5 C4 H4 119.9 .
C6 C5 C4 119.4(3) .
C6 C5 C15 122.3(4) .
C4 C5 C15 118.3(4) .
C5 C6 C7 121.6(4) .
C5 C6 H6 119.2 .
C7 C6 H6 119.2 .
C12 C7 C6 116.6(3) .
C12 C7 C8 115.8(3) .
C6 C7 C8 127.7(4) .
C9 C8 C7 122.5(4) .
C9 C8 H8 118.7 .
C7 C8 H8 118.7 .
C8 C9 C10 119.6(3) .
C8 C9 C19 121.0(4) .
C10 C9 C19 119.3(3) .
C11 C10 C9 120.0(3) .
C11 C10 H10 120.0 .
C9 C10 H10 120.0 .
C10 C11 C12 118.4(3) .
C10 C11 C13 137.0(3) .
C12 C11 C13 104.6(3) .
C7 C12 C3 123.4(3) .
C7 C12 C11 123.6(3) .
C3 C12 C11 112.7(3) .
C14 C13 C2 108.1(3) .
C14 C13 C11 142.5(3) .
C2 C13 C11 108.6(3) .
N1 C14 C13 107.2(3) .
N1 C14 C23 124.8(3) .
C13 C14 C23 128.0(3) .
C18 C15 C16 115.0(7) .
C18A C15 C5 120.8(7) .
C18 C15 C5 109.8(5) .
C16 C15 C5 114.9(6) .
C18A C15 C17A 108.8(11) .
C5 C15 C17A 108.0(8) .
C18A C15 C16A 107.5(9) .
C5 C15 C16A 104.8(6) .
C17A C15 C16A 106.1(10) .
C18 C15 C17 103.9(6) .
C16 C15 C17 106.6(7) .
C5 C15 C17 105.6(5) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C15 C18 H18A 109.5 .
C15 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C15 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C15 C16A H16D 109.5 .
C15 C16A H16E 109.5 .
H16D C16A H16E 109.5 .
C15 C16A H16F 109.5 .
H16D C16A H16F 109.5 .
H16E C16A H16F 109.5 .
C15 C17A H17D 109.5 .
C15 C17A H17E 109.5 .
H17D C17A H17E 109.5 .
C15 C17A H17F 109.5 .
H17D C17A H17F 109.5 .
H17E C17A H17F 109.5 .
C15 C18A H18D 109.5 .
C15 C18A H18E 109.5 .
H18D C18A H18E 109.5 .
C15 C18A H18F 109.5 .
H18D C18A H18F 109.5 .
H18E C18A H18F 109.5 .
C21 C19 C22 112.6(7) .
C22A C19 C9 115.4(6) .
C21 C19 C9 114.7(5) .
C22 C19 C9 109.4(4) .
C22A C19 C20A 114.8(9) .
C9 C19 C20A 110.7(6) .
C22A C19 C21A 106.6(9) .
C9 C19 C21A 106.3(5) .
C20A C19 C21A 101.6(9) .
C21 C19 C20 110.2(6) .
C22 C19 C20 102.8(6) .
C9 C19 C20 106.3(4) .
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 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C19 C22 H22A 109.5 .
C19 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C19 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C19 C20A H20D 109.5 .
C19 C20A H20E 109.5 .
H20D C20A H20E 109.5 .
C19 C20A H20F 109.5 .
H20D C20A H20F 109.5 .
H20E C20A H20F 109.5 .
C19 C21A H21D 109.5 .
C19 C21A H21E 109.5 .
H21D C21A H21E 109.5 .
C19 C21A H21F 109.5 .
H21D C21A H21F 109.5 .
H21E C21A H21F 109.5 .
C19 C22A H22D 109.5 .
C19 C22A H22E 109.5 .
H22D C22A H22E 109.5 .
C19 C22A H22F 109.5 .
H22D C22A H22F 109.5 .
H22E C22A H22F 109.5 .
N2 C23 C24 107.8(3) .
N2 C23 C14 125.8(3) .
C24 C23 C14 126.3(3) .
C23 C24 C35 106.3(3) .
C23 C24 C25 142.5(3) .
C35 C24 C25 110.0(3) .
C26 C25 C34 118.3(3) .
C26 C25 C24 137.1(3) .
C34 C25 C24 104.4(3) .
C25 C26 C27 120.2(3) .
C25 C26 H26 119.9 .
C27 C26 H26 119.9 .
C28 C27 C26 119.7(4) .
C28 C27 C37 122.4(3) .
C26 C27 C37 117.9(3) .
C27 C28 C29 122.7(3) .
C27 C28 H28 118.6 .
C29 C28 H28 118.6 .
C34 C29 C28 116.0(3) .
C34 C29 C30 115.9(4) .
C28 C29 C30 128.1(3) .
C31 C30 C29 122.3(4) .
C31 C30 H30 118.9 .
C29 C30 H30 118.9 .
C30 C31 C32 119.8(3) .
C30 C31 C41 122.6(4) .
C32 C31 C41 117.6(4) .
C33 C32 C31 119.2(4) .
C33 C32 H32 120.4 .
C31 C32 H32 120.4 .
C32 C33 C34 118.9(3) .
C32 C33 C35 135.9(3) .
C34 C33 C35 105.0(3) .
C29 C34 C33 123.8(3) .
C29 C34 C25 123.1(3) .
C33 C34 C25 112.9(3) .
C36 C35 C24 108.1(3) .
C36 C35 C33 142.6(3) .
C24 C35 C33 107.7(3) .
N2 C36 C35 107.4(3) .
N2 C36 C45 125.0(3) .
C35 C36 C45 127.6(3) .
C38 C37 C39 111.4(4) .
C38 C37 C40 105.8(5) .
C39 C37 C40 110.0(5) .
C38 C37 C27 111.9(3) .
C39 C37 C27 107.4(4) .
C40 C37 C27 110.4(4) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C44A C41 C31 117.1(6) .
C44 C41 C31 113.4(5) .
C44A C41 C43A 111.0(10) .
C31 C41 C43A 107.6(7) .
C44 C41 C42 110.4(6) .
C31 C41 C42 108.2(4) .
C44 C41 C43 109.2(6) .
C31 C41 C43 107.4(5) .
C42 C41 C43 108.1(6) .
C44A C41 C42A 104.9(11) .
C31 C41 C42A 106.9(7) .
C43A C41 C42A 109.2(11) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C41 C42A H42D 109.5 .
C41 C42A H42E 109.5 .
H42D C42A H42E 109.5 .
C41 C42A H42F 109.5 .
H42D C42A H42F 109.5 .
H42E C42A H42F 109.5 .
C41 C43A H43D 109.5 .
C41 C43A H43E 109.5 .
H43D C43A H43E 109.5 .
C41 C43A H43F 109.5 .
H43D C43A H43F 109.5 .
H43E C43A H43F 109.5 .
C41 C44A H44D 109.5 .
C41 C44A H44E 109.5 .
H44D C44A H44E 109.5 .
C41 C44A H44F 109.5 .
H44D C44A H44F 109.5 .
H44E C44A H44F 109.5 .
N3 C45 C46 107.1(3) .
N3 C45 C36 124.1(3) .
C46 C45 C36 128.7(3) .
C45 C46 C57 107.5(3) .
C45 C46 C47 142.0(3) .
C57 C46 C47 109.5(3) .
C48 C47 C56 118.4(3) .
C48 C47 C46 137.1(3) .
C56 C47 C46 104.2(3) .
C47 C48 C49 120.6(4) .
C47 C48 H48 119.7 .
C49 C48 H48 119.7 .
C50 C49 C48 119.0(4) .
C50 C49 C59 121.5(4) .
C48 C49 C59 119.5(4) .
C49 C50 C51 122.8(4) .
C49 C50 H50 118.6 .
C51 C50 H50 118.6 .
C56 C51 C50 115.6(4) .
C56 C51 C52 116.0(4) .
C50 C51 C52 128.4(4) .
C53 C52 C51 122.1(4) .
C53 C52 H52 119.0 .
C51 C52 H52 119.0 .
C52 C53 C54 119.1(4) .
C52 C53 C63 123.2(4) .
C54 C53 C63 117.7(4) .
C55 C54 C53 120.8(4) .
C55 C54 H54 119.6 .
C53 C54 H54 119.6 .
C54 C55 C56 118.9(3) .
C54 C55 C57 137.1(3) .
C56 C55 C57 103.9(3) .
C51 C56 C47 123.5(3) .
C51 C56 C55 123.0(3) .
C47 C56 C55 113.5(3) .
C58 C57 C46 108.7(3) .
C58 C57 C55 141.2(3) .
C46 C57 C55 109.0(3) .
N3 C58 C57 106.9(3) .
N3 C58 C67 125.1(3) .
C57 C58 C67 127.8(3) .
C60 C59 C49 118.4(6) .
C62A C59 C49 116.1(7) .
C62A C59 C61A 116.6(9) .
C49 C59 C61A 105.6(6) .
C60 C59 C62 107.9(8) .
C49 C59 C62 108.3(6) .
C62A C59 C60A 107.8(9) .
C49 C59 C60A 108.0(6) .
C61A C59 C60A 101.5(8) .
C60 C59 C61 114.7(8) .
C49 C59 C61 105.9(5) .
C62 C59 C61 100.0(7) .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C59 C61 H61A 109.5 .
C59 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C59 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C59 C62 H62A 109.5 .
C59 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C59 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C59 C60A H60D 109.5 .
C59 C60A H60E 109.5 .
H60D C60A H60E 109.5 .
C59 C60A H60F 109.5 .
H60D C60A H60F 109.5 .
H60E C60A H60F 109.5 .
C59 C61A H61D 109.5 .
C59 C61A H61E 109.5 .
H61D C61A H61E 109.5 .
C59 C61A H61F 109.5 .
H61D C61A H61F 109.5 .
H61E C61A H61F 109.5 .
C59 C62A H62D 109.5 .
C59 C62A H62E 109.5 .
H62D C62A H62E 109.5 .
C59 C62A H62F 109.5 .
H62D C62A H62F 109.5 .
H62E C62A H62F 109.5 .
C65 C63 C66 109.0(6) .
C65 C63 C53 107.9(5) .
C66 C63 C53 109.2(4) .
C65 C63 C64 112.8(5) .
C66 C63 C64 105.7(5) .
C53 C63 C64 112.2(4) .
C63 C64 H64A 109.5 .
C63 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C63 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C63 C65 H65A 109.5 .
C63 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
C63 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C63 C66 H66A 109.5 .
C63 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C63 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C68 C67 N4 106.9(3) .
C68 C67 C58 127.8(3) .
N4 C67 C58 125.1(3) .
C67 C68 C79 108.2(3) .
C67 C68 C69 142.6(3) .
C79 C68 C69 107.9(3) .
C70 C69 C78 119.2(3) .
C70 C69 C68 135.6(3) .
C78 C69 C68 104.9(3) .
C69 C70 C71 119.8(4) .
C69 C70 H70 120.1 .
C71 C70 H70 120.1 .
C72 C71 C70 119.7(3) .
C72 C71 C81 121.9(3) .
C70 C71 C81 118.3(4) .
C71 C72 C73 122.6(3) .
C71 C72 H72 118.7 .
C73 C72 H72 118.7 .
C74 C73 C78 116.0(3) .
C74 C73 C72 128.3(3) .
C78 C73 C72 115.6(3) .
C75 C74 C73 122.3(3) .
C75 C74 H74 118.9 .
C73 C74 H74 118.9 .
C74 C75 C76 119.5(3) .
C74 C75 C85 121.1(3) .
C76 C75 C85 119.3(3) .
C77 C76 C75 119.9(3) .
C77 C76 H76 120.1 .
C75 C76 H76 120.1 .
C76 C77 C78 119.2(3) .
C76 C77 C79 136.5(3) .
C78 C77 C79 104.2(3) .
C69 C78 C77 113.8(3) .
C69 C78 C73 123.0(3) .
C77 C78 C73 123.1(3) .
C80 C79 C68 107.3(3) .
C80 C79 C77 142.5(3) .
C68 C79 C77 109.2(3) .
N4 C80 C79 107.6(3) .
N4 C80 C89 125.1(3) .
C79 C80 C89 127.3(3) .
C83A C81 C84A 117.5(12) .
C83A C81 C71 117.5(8) .
C82 C81 C71 114.4(5) .
C84A C81 C71 107.1(7) .
C82 C81 C83 112.6(6) .
C71 C81 C83 108.1(5) .
C82 C81 C84 107.4(6) .
C71 C81 C84 106.8(4) .
C83 C81 C84 107.2(6) .
C83A C81 C82A 110.1(11) .
C84A C81 C82A 98.4(11) .
C71 C81 C82A 103.7(6) .
C81 C82 H82A 109.5 .
C81 C82 H82B 109.5 .
H82A C82 H82B 109.5 .
C81 C82 H82C 109.5 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
C81 C83 H83A 109.5 .
C81 C83 H83B 109.5 .
H83A C83 H83B 109.5 .
C81 C83 H83C 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 109.5 .
C81 C84 H84A 109.5 .
C81 C84 H84B 109.5 .
H84A C84 H84B 109.5 .
C81 C84 H84C 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
C81 C82A H82D 109.5 .
C81 C82A H82E 109.5 .
H82D C82A H82E 109.5 .
C81 C82A H82F 109.5 .
H82D C82A H82F 109.5 .
H82E C82A H82F 109.5 .
C81 C83A H83D 109.5 .
C81 C83A H83E 109.5 .
H83D C83A H83E 109.5 .
C81 C83A H83F 109.5 .
H83D C83A H83F 109.5 .
H83E C83A H83F 109.5 .
C81 C84A H84D 109.5 .
C81 C84A H84E 109.5 .
H84D C84A H84E 109.5 .
C81 C84A H84F 109.5 .
H84D C84A H84F 109.5 .
H84E C84A H84F 109.5 .
C87 C85 C86 110.3(6) .
C87 C85 C88 108.5(5) .
C86 C85 C88 107.7(5) .
C87 C85 C75 107.6(4) .
C86 C85 C75 110.0(3) .
C88 C85 C75 112.7(4) .
C85 C86 H86A 109.5 .
C85 C86 H86B 109.5 .
H86A C86 H86B 109.5 .
C85 C86 H86C 109.5 .
H86A C86 H86C 109.5 .
H86B C86 H86C 109.5 .
C85 C87 H87A 109.5 .
C85 C87 H87B 109.5 .
H87A C87 H87B 109.5 .
C85 C87 H87C 109.5 .
H87A C87 H87C 109.5 .
H87B C87 H87C 109.5 .
C85 C88 H88A 109.5 .
C85 C88 H88B 109.5 .
H88A C88 H88B 109.5 .
C85 C88 H88C 109.5 .
H88A C88 H88C 109.5 .
H88B C88 H88C 109.5 .
N5 C89 C90 107.8(3) .
N5 C89 C80 124.0(3) .
C90 C89 C80 128.2(3) .
C89 C90 C101 107.4(3) .
C89 C90 C91 142.5(3) .
C101 C90 C91 109.0(3) .
C92 C91 C100 118.3(3) .
C92 C91 C90 137.1(3) .
C100 C91 C90 104.5(3) .
C91 C92 C93 120.3(3) .
C91 C92 H92 119.9 .
C93 C92 H92 119.9 .
C94 C93 C92 119.5(3) .
C94 C93 C103 122.9(3) .
C92 C93 C103 117.6(3) .
C93 C94 C95 122.2(3) .
C93 C94 H94 118.9 .
C95 C94 H94 118.9 .
C100 C95 C94 116.1(3) .
C100 C95 C96 115.9(3) .
C94 C95 C96 127.9(3) .
C97 C96 C95 121.9(3) .
C97 C96 H96 119.1 .
C95 C96 H96 119.1 .
C96 C97 C98 119.7(3) .
C96 C97 C107 122.9(3) .
C98 C97 C107 117.3(3) .
C99 C98 C97 120.3(3) .
C99 C98 H98 119.8 .
C97 C98 H98 119.8 .
C98 C99 C100 118.3(3) .
C98 C99 C101 136.8(3) .
C100 C99 C101 104.8(3) .
C95 C100 C99 123.8(3) .
C95 C100 C91 123.5(3) .
C99 C100 C91 112.5(3) .
C102 C101 C90 108.1(3) .
C102 C101 C99 141.4(3) .
C90 C101 C99 109.1(3) .
N5 C102 C101 107.5(3) .
N5 C102 C1 126.0(3) 2_666
C101 C102 C1 126.5(3) 2_666
C105 C103 C104 107.9(4) .
C105 C103 C106 108.3(4) .
C104 C103 C106 109.5(4) .
C105 C103 C93 113.4(3) .
C104 C103 C93 109.3(3) .
C106 C103 C93 108.5(3) .
C103 C104 H10A 109.5 .
C103 C104 H10B 109.5 .
H10A C104 H10B 109.5 .
C103 C104 H10C 109.5 .
H10A C104 H10C 109.5 .
H10B C104 H10C 109.5 .
C103 C105 H10D 109.5 .
C103 C105 H10E 109.5 .
H10D C105 H10E 109.5 .
C103 C105 H10F 109.5 .
H10D C105 H10F 109.5 .
H10E C105 H10F 109.5 .
C103 C106 H10G 109.5 .
C103 C106 H10H 109.5 .
H10G C106 H10H 109.5 .
C103 C106 H10I 109.5 .
H10G C106 H10I 109.5 .
H10H C106 H10I 109.5 .
C109 C107 C97 108.1(3) .
C109 C107 C110 109.3(3) .
C97 C107 C110 111.3(3) .
C109 C107 C108 107.7(3) .
C97 C107 C108 111.9(3) .
C110 C107 C108 108.4(3) .
C107 C108 H10J 109.5 .
C107 C108 H10K 109.5 .
H10J C108 H10K 109.5 .
C107 C108 H10L 109.5 .
H10J C108 H10L 109.5 .
H10K C108 H10L 109.5 .
C107 C109 H10M 109.5 .
C107 C109 H10N 109.5 .
H10M C109 H10N 109.5 .
C107 C109 H10O 109.5 .
H10M C109 H10O 109.5 .
H10N C109 H10O 109.5 .
C107 C110 H11A 109.5 .
C107 C110 H11B 109.5 .
H11A C110 H11B 109.5 .
C107 C110 H11C 109.5 .
H11A C110 H11C 109.5 .
H11B C110 H11C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.376(4) .
N1 C14 1.380(4) .
N1 H1 0.8800 .
N2 C23 1.358(4) .
N2 C36 1.380(4) .
N2 H2 0.8800 .
N3 C58 1.376(4) .
N3 C45 1.380(4) .
N3 H3 0.8800 .
N4 C80 1.368(4) .
N4 C67 1.394(4) .
N4 H4N 0.8800 .
N5 C102 1.382(4) .
N5 C89 1.385(4) .
N5 H5 0.8800 .
C1 C2 1.394(5) .
C1 C102 1.431(4) 2_666
C2 C13 1.411(4) .
C2 C3 1.464(5) .
C3 C4 1.368(5) .
C3 C12 1.411(5) .
C4 C5 1.413(6) .
C4 H4 0.9500 .
C5 C6 1.392(6) .
C5 C15 1.542(6) .
C6 C7 1.413(5) .
C6 H6 0.9500 .
C7 C12 1.374(5) .
C7 C8 1.429(5) .
C8 C9 1.367(6) .
C8 H8 0.9500 .
C9 C10 1.423(5) .
C9 C19 1.541(5) .
C10 C11 1.375(5) .
C10 H10 0.9500 .
C11 C12 1.422(5) .
C11 C13 1.467(5) .
C13 C14 1.391(5) .
C14 C23 1.426(4) .
C15 C18A 1.444(12) .
C15 C18 1.469(9) .
C15 C16 1.495(10) .
C15 C17A 1.555(13) .
C15 C16A 1.605(13) .
C15 C17 1.610(10) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19 C22A 1.454(11) .
C19 C21 1.469(10) .
C19 C22 1.533(9) .
C19 C20A 1.549(12) .
C19 C21A 1.564(12) .
C19 C20 1.605(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23 C24 1.413(4) .
C24 C35 1.417(5) .
C24 C25 1.444(5) .
C25 C26 1.377(5) .
C25 C34 1.429(5) .
C26 C27 1.418(5) .
C26 H26 0.9500 .
C27 C28 1.374(5) .
C27 C37 1.549(6) .
C28 C29 1.413(5) .
C28 H28 0.9500 .
C29 C34 1.390(5) .
C29 C30 1.415(5) .
C30 C31 1.373(6) .
C30 H30 0.9500 .
C31 C32 1.437(5) .
C31 C41 1.527(5) .
C32 C33 1.374(5) .
C32 H32 0.9500 .
C33 C34 1.404(5) .
C33 C35 1.477(5) .
C35 C36 1.386(5) .
C36 C45 1.431(5) .
C37 C38 1.483(6) .
C37 C39 1.526(7) .
C37 C40 1.540(8) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C44A 1.488(13) .
C41 C44 1.499(8) .
C41 C43A 1.543(13) .
C41 C42 1.551(9) .
C41 C43 1.571(9) .
C41 C42A 1.576(13) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45 C46 1.383(4) .
C46 C57 1.397(5) .
C46 C47 1.473(5) .
C47 C48 1.373(5) .
C47 C56 1.416(5) .
C48 C49 1.409(5) .
C48 H48 0.9500 .
C49 C50 1.379(6) .
C49 C59 1.528(6) .
C50 C51 1.420(6) .
C50 H50 0.9500 .
C51 C56 1.382(5) .
C51 C52 1.428(6) .
C52 C53 1.381(6) .
C52 H52 0.9500 .
C53 C54 1.416(5) .
C53 C63 1.548(6) .
C54 C55 1.357(5) .
C54 H54 0.9500 .
C55 C56 1.421(5) .
C55 C57 1.485(5) .
C57 C58 1.377(4) .
C58 C67 1.423(5) .
C59 C60 1.415(10) .
C59 C62A 1.422(11) .
C59 C61A 1.544(11) .
C59 C62 1.587(11) .
C59 C60A 1.605(11) .
C59 C61 1.617(11) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C60A H60D 0.9800 .
C60A H60E 0.9800 .
C60A H60F 0.9800 .
C61A H61D 0.9800 .
C61A H61E 0.9800 .
C61A H61F 0.9800 .
C62A H62D 0.9800 .
C62A H62E 0.9800 .
C62A H62F 0.9800 .
C63 C65 1.506(9) .
C63 C66 1.518(9) .
C63 C64 1.557(7) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.383(4) .
C68 C79 1.415(4) .
C68 C69 1.471(4) .
C69 C70 1.381(5) .
C69 C78 1.401(5) .
C70 C71 1.416(5) .
C70 H70 0.9500 .
C71 C72 1.376(6) .
C71 C81 1.540(5) .
C72 C73 1.417(5) .
C72 H72 0.9500 .
C73 C74 1.401(5) .
C73 C78 1.406(5) .
C74 C75 1.395(5) .
C74 H74 0.9500 .
C75 C76 1.416(5) .
C75 C85 1.535(5) .
C76 C77 1.372(5) .
C76 H76 0.9500 .
C77 C78 1.404(4) .
C77 C79 1.468(4) .
C79 C80 1.397(4) .
C80 C89 1.426(4) .
C81 C83A 1.467(14) .
C81 C82 1.476(8) .
C81 C84A 1.525(14) .
C81 C83 1.555(9) .
C81 C84 1.559(9) .
C81 C82A 1.641(13) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C82A H82D 0.9800 .
C82A H82E 0.9800 .
C82A H82F 0.9800 .
C83A H83D 0.9800 .
C83A H83E 0.9800 .
C83A H83F 0.9800 .
C84A H84D 0.9800 .
C84A H84E 0.9800 .
C84A H84F 0.9800 .
C85 C87 1.476(7) .
C85 C86 1.498(7) .
C85 C88 1.505(7) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C90 1.390(5) .
C90 C101 1.411(4) .
C90 C91 1.468(5) .
C91 C92 1.366(4) .
C91 C100 1.424(4) .
C92 C93 1.426(5) .
C92 H92 0.9500 .
C93 C94 1.381(5) .
C93 C103 1.538(5) .
C94 C95 1.412(4) .
C94 H94 0.9500 .
C95 C100 1.388(5) .
C95 C96 1.423(5) .
C96 C97 1.395(5) .
C96 H96 0.9500 .
C97 C98 1.417(5) .
C97 C107 1.530(5) .
C98 C99 1.378(5) .
C98 H98 0.9500 .
C99 C100 1.424(4) .
C99 C101 1.460(5) .
C101 C102 1.388(5) .
C102 C1 1.431(4) 2_666
C103 C105 1.501(6) .
C103 C104 1.520(7) .
C103 C106 1.536(6) .
C104 H10A 0.9800 .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
C105 H10D 0.9800 .
C105 H10E 0.9800 .
C105 H10F 0.9800 .
C106 H10G 0.9800 .
C106 H10H 0.9800 .
C106 H10I 0.9800 .
C107 C109 1.528(6) .
C107 C110 1.536(6) .
C107 C108 1.544(6) .
C108 H10J 0.9800 .
C108 H10K 0.9800 .
C108 H10L 0.9800 .
C109 H10M 0.9800 .
C109 H10N 0.9800 .
C109 H10O 0.9800 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
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_4
C14 N1 C1 C2 3.3(4) . .
C14 N1 C1 C102 -171.5(4) . 2_666
N1 C1 C2 C13 -2.3(4) . .
C102 C1 C2 C13 172.4(4) 2_666 .
N1 C1 C2 C3 162.6(5) . .
C102 C1 C2 C3 -22.7(8) 2_666 .
C1 C2 C3 C4 9.1(9) . .
C13 C2 C3 C4 173.8(5) . .
C1 C2 C3 C12 -168.3(5) . .
C13 C2 C3 C12 -3.7(4) . .
C12 C3 C4 C5 -0.3(6) . .
C2 C3 C4 C5 -177.5(4) . .
C3 C4 C5 C6 -0.7(7) . .
C3 C4 C5 C15 179.4(4) . .
C4 C5 C6 C7 1.5(7) . .
C15 C5 C6 C7 -178.6(5) . .
C5 C6 C7 C12 -1.3(7) . .
C5 C6 C7 C8 176.5(5) . .
C12 C7 C8 C9 2.5(7) . .
C6 C7 C8 C9 -175.2(5) . .
C7 C8 C9 C10 1.0(7) . .
C7 C8 C9 C19 177.0(4) . .
C8 C9 C10 C11 -3.4(7) . .
C19 C9 C10 C11 -179.5(4) . .
C9 C10 C11 C12 2.1(6) . .
C9 C10 C11 C13 -179.4(5) . .
C6 C7 C12 C3 0.3(7) . .
C8 C7 C12 C3 -177.8(4) . .
C6 C7 C12 C11 174.2(4) . .
C8 C7 C12 C11 -3.9(6) . .
C4 C3 C12 C7 0.5(6) . .
C2 C3 C12 C7 178.5(4) . .
C4 C3 C12 C11 -174.0(4) . .
C2 C3 C12 C11 4.0(5) . .
C10 C11 C12 C7 1.6(6) . .
C13 C11 C12 C7 -177.3(4) . .
C10 C11 C12 C3 176.1(4) . .
C13 C11 C12 C3 -2.8(5) . .
C1 C2 C13 C14 0.4(4) . .
C3 C2 C13 C14 -169.9(3) . .
C1 C2 C13 C11 172.4(3) . .
C3 C2 C13 C11 2.1(4) . .
C10 C11 C13 C14 -10.9(9) . .
C12 C11 C13 C14 167.7(5) . .
C10 C11 C13 C2 -178.3(5) . .
C12 C11 C13 C2 0.4(4) . .
C1 N1 C14 C13 -3.0(4) . .
C1 N1 C14 C23 177.2(4) . .
C2 C13 C14 N1 1.5(4) . .
C11 C13 C14 N1 -165.9(5) . .
C2 C13 C14 C23 -178.7(4) . .
C11 C13 C14 C23 13.9(8) . .
C6 C5 C15 C18A 161.6(11) . .
C4 C5 C15 C18A -18.5(12) . .
C6 C5 C15 C18 -116.2(8) . .
C4 C5 C15 C18 63.7(8) . .
C6 C5 C15 C16 15.3(9) . .
C4 C5 C15 C16 -164.8(7) . .
C6 C5 C15 C17A 35.6(11) . .
C4 C5 C15 C17A -144.5(9) . .
C6 C5 C15 C16A -77.2(10) . .
C4 C5 C15 C16A 102.8(10) . .
C6 C5 C15 C17 132.4(6) . .
C4 C5 C15 C17 -47.7(7) . .
C8 C9 C19 C22A 20.5(11) . .
C10 C9 C19 C22A -163.5(9) . .
C8 C9 C19 C21 -177.7(7) . .
C10 C9 C19 C21 -1.6(8) . .
C8 C9 C19 C22 -50.1(7) . .
C10 C9 C19 C22 126.0(6) . .
C8 C9 C19 C20A 153.0(8) . .
C10 C9 C19 C20A -31.0(9) . .
C8 C9 C19 C21A -97.5(8) . .
C10 C9 C19 C21A 78.6(8) . .
C8 C9 C19 C20 60.2(7) . .
C10 C9 C19 C20 -123.7(6) . .
C36 N2 C23 C24 -3.8(4) . .
C36 N2 C23 C14 174.4(4) . .
N1 C14 C23 N2 34.3(6) . .
C13 C14 C23 N2 -145.5(4) . .
N1 C14 C23 C24 -147.9(4) . .
C13 C14 C23 C24 32.4(7) . .
N2 C23 C24 C35 3.7(4) . .
C14 C23 C24 C35 -174.5(4) . .
N2 C23 C24 C25 -162.0(5) . .
C14 C23 C24 C25 19.8(8) . .
C23 C24 C25 C26 -8.7(9) . .
C35 C24 C25 C26 -174.2(4) . .
C23 C24 C25 C34 166.6(5) . .
C35 C24 C25 C34 1.2(4) . .
C34 C25 C26 C27 1.9(6) . .
C24 C25 C26 C27 176.8(4) . .
C25 C26 C27 C28 -1.7(6) . .
C25 C26 C27 C37 -178.6(4) . .
C26 C27 C28 C29 -0.7(6) . .
C37 C27 C28 C29 176.0(4) . .
C27 C28 C29 C34 2.7(6) . .
C27 C28 C29 C30 -175.8(4) . .
C34 C29 C30 C31 -1.4(6) . .
C28 C29 C30 C31 177.1(4) . .
C29 C30 C31 C32 -1.2(7) . .
C29 C30 C31 C41 -177.7(4) . .
C30 C31 C32 C33 3.2(6) . .
C41 C31 C32 C33 179.9(4) . .
C31 C32 C33 C34 -2.6(6) . .
C31 C32 C33 C35 -177.0(4) . .
C28 C29 C34 C33 -176.6(4) . .
C30 C29 C34 C33 2.1(6) . .
C28 C29 C34 C25 -2.4(6) . .
C30 C29 C34 C25 176.3(4) . .
C32 C33 C34 C29 -0.1(6) . .
C35 C33 C34 C29 175.8(4) . .
C32 C33 C34 C25 -174.8(4) . .
C35 C33 C34 C25 1.1(4) . .
C26 C25 C34 C29 0.2(6) . .
C24 C25 C34 C29 -176.2(4) . .
C26 C25 C34 C33 174.9(3) . .
C24 C25 C34 C33 -1.5(4) . .
C23 C24 C35 C36 -2.4(4) . .
C25 C24 C35 C36 168.5(3) . .
C23 C24 C35 C33 -171.4(3) . .
C25 C24 C35 C33 -0.6(4) . .
C32 C33 C35 C36 11.9(9) . .
C34 C33 C35 C36 -163.0(5) . .
C32 C33 C35 C24 174.6(4) . .
C34 C33 C35 C24 -0.3(4) . .
C23 N2 C36 C35 2.3(4) . .
C23 N2 C36 C45 -177.3(4) . .
C24 C35 C36 N2 0.1(4) . .
C33 C35 C36 N2 162.8(5) . .
C24 C35 C36 C45 179.7(4) . .
C33 C35 C36 C45 -17.7(8) . .
C28 C27 C37 C38 18.5(6) . .
C26 C27 C37 C38 -164.7(4) . .
C28 C27 C37 C39 -104.0(5) . .
C26 C27 C37 C39 72.8(5) . .
C28 C27 C37 C40 136.0(5) . .
C26 C27 C37 C40 -47.2(5) . .
C30 C31 C41 C44A -167.7(11) . .
C32 C31 C41 C44A 15.7(12) . .
C30 C31 C41 C44 -6.4(8) . .
C32 C31 C41 C44 177.0(7) . .
C30 C31 C41 C43A -42.0(11) . .
C32 C31 C41 C43A 141.4(10) . .
C30 C31 C41 C42 116.4(6) . .
C32 C31 C41 C42 -60.1(6) . .
C30 C31 C41 C43 -127.2(6) . .
C32 C31 C41 C43 56.3(7) . .
C30 C31 C41 C42A 75.1(10) . .
C32 C31 C41 C42A -101.4(9) . .
C58 N3 C45 C46 2.8(4) . .
C58 N3 C45 C36 -175.6(3) . .
N2 C36 C45 N3 -35.9(6) . .
C35 C36 C45 N3 144.7(4) . .
N2 C36 C45 C46 146.1(4) . .
C35 C36 C45 C46 -33.4(7) . .
N3 C45 C46 C57 -2.1(4) . .
C36 C45 C46 C57 176.1(4) . .
N3 C45 C46 C47 164.8(5) . .
C36 C45 C46 C47 -16.9(8) . .
C45 C46 C47 C48 6.8(9) . .
C57 C46 C47 C48 173.6(5) . .
C45 C46 C47 C56 -166.5(5) . .
C57 C46 C47 C56 0.3(4) . .
C56 C47 C48 C49 -2.2(6) . .
C46 C47 C48 C49 -174.8(5) . .
C47 C48 C49 C50 0.4(7) . .
C47 C48 C49 C59 -179.9(4) . .
C48 C49 C50 C51 1.6(8) . .
C59 C49 C50 C51 -178.0(5) . .
C49 C50 C51 C56 -1.7(7) . .
C49 C50 C51 C52 176.3(5) . .
C56 C51 C52 C53 4.0(7) . .
C50 C51 C52 C53 -174.1(5) . .
C51 C52 C53 C54 -3.2(7) . .
C51 C52 C53 C63 174.5(5) . .
C52 C53 C54 C55 0.0(7) . .
C63 C53 C54 C55 -177.8(4) . .
C53 C54 C55 C56 2.1(6) . .
C53 C54 C55 C57 176.4(4) . .
C50 C51 C56 C47 -0.2(6) . .
C52 C51 C56 C47 -178.5(4) . .
C50 C51 C56 C55 176.6(4) . .
C52 C51 C56 C55 -1.7(6) . .
C48 C47 C56 C51 2.1(6) . .
C46 C47 C56 C51 177.0(4) . .
C48 C47 C56 C55 -174.9(4) . .
C46 C47 C56 C55 -0.1(4) . .
C54 C55 C56 C51 -1.2(6) . .
C57 C55 C56 C51 -177.2(4) . .
C54 C55 C56 C47 175.8(4) . .
C57 C55 C56 C47 -0.1(4) . .
C45 C46 C57 C58 0.7(4) . .
C47 C46 C57 C58 -170.8(3) . .
C45 C46 C57 C55 171.2(3) . .
C47 C46 C57 C55 -0.3(4) . .
C54 C55 C57 C58 -9.1(9) . .
C56 C55 C57 C58 165.7(5) . .
C54 C55 C57 C46 -174.5(5) . .
C56 C55 C57 C46 0.3(4) . .
C45 N3 C58 C57 -2.3(4) . .
C45 N3 C58 C67 172.8(3) . .
C46 C57 C58 N3 1.0(4) . .
C55 C57 C58 N3 -164.5(4) . .
C46 C57 C58 C67 -174.0(4) . .
C55 C57 C58 C67 20.5(8) . .
C50 C49 C59 C60 -3.4(11) . .
C48 C49 C59 C60 176.9(9) . .
C50 C49 C59 C62A -161.1(10) . .
C48 C49 C59 C62A 19.2(11) . .
C50 C49 C59 C61A 67.9(8) . .
C48 C49 C59 C61A -111.7(7) . .
C50 C49 C59 C62 -126.6(7) . .
C48 C49 C59 C62 53.7(8) . .
C50 C49 C59 C60A -40.0(9) . .
C48 C49 C59 C60A 140.3(7) . .
C50 C49 C59 C61 127.0(7) . .
C48 C49 C59 C61 -52.7(7) . .
C52 C53 C63 C65 122.1(6) . .
C54 C53 C63 C65 -60.1(7) . .
C52 C53 C63 C66 -119.5(6) . .
C54 C53 C63 C66 58.2(6) . .
C52 C53 C63 C64 -2.7(8) . .
C54 C53 C63 C64 175.0(5) . .
C80 N4 C67 C68 -2.8(4) . .
C80 N4 C67 C58 173.4(4) . .
N3 C58 C67 C68 -147.5(4) . .
C57 C58 C67 C68 26.7(7) . .
N3 C58 C67 N4 37.2(6) . .
C57 C58 C67 N4 -148.6(4) . .
N4 C67 C68 C79 1.7(4) . .
C58 C67 C68 C79 -174.3(4) . .
N4 C67 C68 C69 -162.7(5) . .
C58 C67 C68 C69 21.3(8) . .
C67 C68 C69 C70 -7.4(9) . .
C79 C68 C69 C70 -171.9(4) . .
C67 C68 C69 C78 165.7(5) . .
C79 C68 C69 C78 1.3(4) . .
C78 C69 C70 C71 3.4(6) . .
C68 C69 C70 C71 175.8(4) . .
C69 C70 C71 C72 -1.6(7) . .
C69 C70 C71 C81 -179.3(4) . .
C70 C71 C72 C73 -0.2(7) . .
C81 C71 C72 C73 177.3(5) . .
C71 C72 C73 C74 -175.5(5) . .
C71 C72 C73 C78 0.2(7) . .
C78 C73 C74 C75 -2.1(6) . .
C72 C73 C74 C75 173.5(4) . .
C73 C74 C75 C76 1.2(6) . .
C73 C74 C75 C85 -175.9(4) . .
C74 C75 C76 C77 0.8(6) . .
C85 C75 C76 C77 178.0(4) . .
C75 C76 C77 C78 -1.7(6) . .
C75 C76 C77 C79 -177.0(4) . .
C70 C69 C78 C77 173.5(4) . .
C68 C69 C78 C77 -1.1(4) . .
C70 C69 C78 C73 -3.5(6) . .
C68 C69 C78 C73 -178.0(4) . .
C76 C77 C78 C69 -176.3(3) . .
C79 C77 C78 C69 0.4(4) . .
C76 C77 C78 C73 0.7(6) . .
C79 C77 C78 C73 177.4(4) . .
C74 C73 C78 C69 177.9(4) . .
C72 C73 C78 C69 1.7(6) . .
C74 C73 C78 C77 1.2(6) . .
C72 C73 C78 C77 -175.0(4) . .
C67 C68 C79 C80 -0.1(4) . .
C69 C68 C79 C80 170.1(3) . .
C67 C68 C79 C77 -171.2(3) . .
C69 C68 C79 C77 -1.1(4) . .
C76 C77 C79 C80 10.1(9) . .
C78 C77 C79 C80 -165.6(5) . .
C76 C77 C79 C68 176.2(4) . .
C78 C77 C79 C68 0.5(4) . .
C67 N4 C80 C79 2.7(4) . .
C67 N4 C80 C89 -175.1(4) . .
C68 C79 C80 N4 -1.6(4) . .
C77 C79 C80 N4 164.6(5) . .
C68 C79 C80 C89 176.1(4) . .
C77 C79 C80 C89 -17.7(8) . .
C72 C71 C81 C83A 163.9(12) . .
C70 C71 C81 C83A -18.5(13) . .
C72 C71 C81 C82 5.9(9) . .
C70 C71 C81 C82 -176.5(7) . .
C72 C71 C81 C84A -61.2(11) . .
C70 C71 C81 C84A 116.4(10) . .
C72 C71 C81 C83 132.2(6) . .
C70 C71 C81 C83 -50.2(7) . .
C72 C71 C81 C84 -112.7(6) . .
C70 C71 C81 C84 64.8(6) . .
C72 C71 C81 C82A 42.2(10) . .
C70 C71 C81 C82A -140.2(9) . .
C74 C75 C85 C87 85.0(6) . .
C76 C75 C85 C87 -92.1(6) . .
C74 C75 C85 C86 -35.2(7) . .
C76 C75 C85 C86 147.7(5) . .
C74 C75 C85 C88 -155.5(5) . .
C76 C75 C85 C88 27.4(6) . .
C102 N5 C89 C90 2.1(4) . .
C102 N5 C89 C80 -175.7(3) . .
N4 C80 C89 N5 -35.9(6) . .
C79 C80 C89 N5 146.7(4) . .
N4 C80 C89 C90 146.7(4) . .
C79 C80 C89 C90 -30.6(6) . .
N5 C89 C90 C101 -1.6(4) . .
C80 C89 C90 C101 176.1(4) . .
N5 C89 C90 C91 163.7(5) . .
C80 C89 C90 C91 -18.5(8) . .
C89 C90 C91 C92 8.4(8) . .
C101 C90 C91 C92 173.6(4) . .
C89 C90 C91 C100 -166.5(5) . .
C101 C90 C91 C100 -1.3(4) . .
C100 C91 C92 C93 -2.0(5) . .
C90 C91 C92 C93 -176.4(4) . .
C91 C92 C93 C94 0.9(5) . .
C91 C92 C93 C103 178.9(3) . .
C92 C93 C94 C95 1.2(5) . .
C103 C93 C94 C95 -176.8(3) . .
C93 C94 C95 C100 -1.9(5) . .
C93 C94 C95 C96 174.9(3) . .
C100 C95 C96 C97 3.7(5) . .
C94 C95 C96 C97 -173.2(3) . .
C95 C96 C97 C98 -1.6(5) . .
C95 C96 C97 C107 175.0(3) . .
C96 C97 C98 C99 -1.8(5) . .
C107 C97 C98 C99 -178.5(3) . .
C97 C98 C99 C100 2.8(5) . .
C97 C98 C99 C101 178.5(4) . .
C94 C95 C100 C99 174.6(3) . .
C96 C95 C100 C99 -2.6(5) . .
C94 C95 C100 C91 0.8(5) . .
C96 C95 C100 C91 -176.4(3) . .
C98 C99 C100 C95 -0.5(5) . .
C101 C99 C100 C95 -177.5(3) . .
C98 C99 C100 C91 173.9(3) . .
C101 C99 C100 C91 -3.1(4) . .
C92 C91 C100 C95 1.1(5) . .
C90 C91 C100 C95 177.2(3) . .
C92 C91 C100 C99 -173.3(3) . .
C90 C91 C100 C99 2.8(4) . .
C89 C90 C101 C102 0.5(4) . .
C91 C90 C101 C102 -170.1(3) . .
C89 C90 C101 C99 170.1(3) . .
C91 C90 C101 C99 -0.5(4) . .
C98 C99 C101 C102 -10.0(8) . .
C100 C99 C101 C102 166.1(5) . .
C98 C99 C101 C90 -174.0(4) . .
C100 C99 C101 C90 2.1(4) . .
C89 N5 C102 C101 -1.8(4) . .
C89 N5 C102 C1 176.9(4) . 2_666
C90 C101 C102 N5 0.7(4) . .
C99 C101 C102 N5 -163.3(5) . .
C90 C101 C102 C1 -177.9(4) . 2_666
C99 C101 C102 C1 18.1(8) . 2_666
C94 C93 C103 C105 -2.6(6) . .
C92 C93 C103 C105 179.5(4) . .
C94 C93 C103 C104 -122.9(4) . .
C92 C93 C103 C104 59.1(4) . .
C94 C93 C103 C106 117.8(4) . .
C92 C93 C103 C106 -60.2(5) . .
C96 C97 C107 C109 -103.8(4) . .
C98 C97 C107 C109 72.8(4) . .
C96 C97 C107 C110 136.2(4) . .
C98 C97 C107 C110 -47.2(5) . .
C96 C97 C107 C108 14.7(5) . .
C98 C97 C107 C108 -168.7(3) . .
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 0.014 0.141 0.464 3051 275 ' '
