#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:55:10 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241280.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_7241280
loop_
_publ_author_name
'Sakagami, Ryoko'
'Saito, Yuuki'
'Mori, Ryuichi'
'Satake, Misa'
'Okayasu, Misaki'
'Kikkawa, Shoko'
'Hikawa, Hidemasa'
'Azumaya, Isao'
_publ_section_title
;
 Cylindrical macrocyclic compounds synthesized by connecting two
 bowl-shaped calix[3]aramide moieties: structures and chiroptical
 properties
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              34549
_journal_page_last               34555
_journal_paper_doi               10.1039/D0RA07060B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C87 H72 N6 O6'
_chemical_formula_sum            'C87 H72 N6 O6'
_chemical_formula_weight         1297.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4931(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.62470(10)
_cell_length_b                   16.17640(10)
_cell_length_c                   27.9001(2)
_cell_measurement_reflns_used    38338
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.98
_cell_measurement_theta_min      2.84
_cell_volume                     6991.57(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            91416
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.853
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     916
_refine_ls_number_reflns         12754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0610P)²+3.0399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10916
_reflns_number_total             12754
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ra07060b2.cif
_cod_data_source_block           rsa039_08racemic_TL-EA
_cod_depositor_comments
'Adding full bibliography for 7241278--7241280.cif.'
_cod_database_code               7241280
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.08151(8) 0.43817(7) 0.04011(4) 0.0359(3) Uani 1 1 d . . . . .
O2 O -0.01430(9) 0.00126(8) 0.13264(5) 0.0494(3) Uani 1 1 d . . . . .
O3 O -0.19081(8) 0.38702(9) 0.24045(5) 0.0490(3) Uani 1 1 d . . . . .
O4 O 0.74233(7) 0.03225(7) 0.36686(4) 0.0367(3) Uani 1 1 d . . . . .
O5 O 0.72751(11) 0.47900(13) 0.43414(8) 0.0962(7) Uani 1 1 d . . . . .
O6 O 0.53537(10) 0.20284(9) 0.57851(4) 0.0526(3) Uani 1 1 d . . . . .
N1 N 0.04431(9) 0.11417(8) 0.10129(5) 0.0317(3) Uani 1 1 d . . . . .
N2 N -0.12716(8) 0.26122(9) 0.24363(5) 0.0354(3) Uani 1 1 d . . . . .
N3 N 0.03181(8) 0.46571(8) 0.11132(4) 0.0288(3) Uani 1 1 d . . . . .
N4 N 0.71729(9) 0.37983(8) 0.37774(5) 0.0330(3) Uani 1 1 d . . . . .
N5 N 0.50393(11) 0.31500(9) 0.53102(5) 0.0429(4) Uani 1 1 d . . . . .
N6 N 0.65798(9) 0.05480(8) 0.42558(5) 0.0351(3) Uani 1 1 d . . . . .
C1 C 0.07309(10) 0.41803(9) 0.08170(5) 0.0279(3) Uani 1 1 d . . . . .
C2 C 0.10821(10) 0.33659(9) 0.10183(5) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.19218(10) 0.33249(9) 0.12517(5) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.2258 0.3814 0.1303 0.035 Uiso 1 1 calc R U . . .
C4 C 0.22713(10) 0.25612(9) 0.14112(6) 0.0312(3) Uani 1 1 d . . . . .
C5 C 0.17741(10) 0.18426(9) 0.13269(6) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.2015 0.1320 0.1423 0.038 Uiso 1 1 calc R U . . .
C6 C 0.09315(10) 0.18945(9) 0.11035(5) 0.0296(3) Uani 1 1 d . . . . .
C7 C 0.05796(10) 0.26519(9) 0.09482(5) 0.0290(3) Uani 1 1 d . . . . .
H7 H 0.0001 0.2684 0.0795 0.035 Uiso 1 1 calc R U . . .
C8 C 0.01277(10) 0.07235(10) 0.13720(6) 0.0323(3) Uani 1 1 d . . . . .
C9 C 0.01214(10) 0.11641(9) 0.18458(6) 0.0316(3) Uani 1 1 d . . . . .
C10 C 0.07343(10) 0.09557(10) 0.22325(6) 0.0344(4) Uani 1 1 d . . . . .
H10 H 0.1160 0.0551 0.2193 0.041 Uiso 1 1 calc R U . . .
C11 C 0.07277(10) 0.13409(10) 0.26811(6) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.00611(10) 0.18956(10) 0.27430(6) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.0036 0.2143 0.3050 0.042 Uiso 1 1 calc R U . . .
C13 C -0.05600(10) 0.20838(10) 0.23587(6) 0.0334(3) Uani 1 1 d . . . . .
C14 C -0.05253(10) 0.17343(10) 0.19059(6) 0.0332(3) Uani 1 1 d . . . . .
H14 H -0.0939 0.1883 0.1640 0.040 Uiso 1 1 calc R U . . .
C15 C -0.12792(10) 0.34415(11) 0.23586(6) 0.0336(4) Uani 1 1 d . . . . .
C16 C -0.04670(10) 0.38241(9) 0.22187(6) 0.0303(3) Uani 1 1 d . . . . .
C17 C 0.02415(10) 0.39549(10) 0.25632(6) 0.0334(3) Uani 1 1 d . . . . .
H17 H 0.0221 0.3795 0.2889 0.040 Uiso 1 1 calc R U . . .
C18 C 0.09874(10) 0.43226(10) 0.24324(6) 0.0325(3) Uani 1 1 d . . . . .
C19 C 0.10070(10) 0.45789(9) 0.19539(6) 0.0303(3) Uani 1 1 d . . . . .
H19 H 0.1504 0.4846 0.1864 0.036 Uiso 1 1 calc R U . . .
C20 C 0.02948(10) 0.44399(9) 0.16128(5) 0.0284(3) Uani 1 1 d . . . . .
C21 C -0.04467(10) 0.40697(9) 0.17423(6) 0.0293(3) Uani 1 1 d . . . . .
H21 H -0.0935 0.3986 0.1507 0.035 Uiso 1 1 calc R U . . .
C22 C 0.05233(12) 0.07199(10) 0.05523(6) 0.0392(4) Uani 1 1 d . . . . .
H22A H 0.0263 0.0163 0.0557 0.047 Uiso 1 1 calc R U . . .
H22B H 0.1143 0.0650 0.0520 0.047 Uiso 1 1 calc R U . . .
C23 C 0.00906(12) 0.11876(12) 0.01209(6) 0.0426(4) Uani 1 1 d . . . . .
H23A H 0.0339 0.1744 0.0117 0.051 Uiso 1 1 calc R U . . .
H23B H -0.0530 0.1229 0.0141 0.051 Uiso 1 1 calc R U . . .
H23C H 0.0181 0.0895 -0.0176 0.051 Uiso 1 1 calc R U . . .
C24 C -0.20405(11) 0.21960(12) 0.25842(7) 0.0422(4) Uani 1 1 d . . . . .
H24A H -0.2399 0.2611 0.2726 0.051 Uiso 1 1 calc R U . . .
H24B H -0.1849 0.1784 0.2838 0.051 Uiso 1 1 calc R U . . .
C25 C -0.25810(13) 0.17707(14) 0.21731(8) 0.0552(5) Uani 1 1 d . . . . .
H25A H -0.3072 0.1498 0.2293 0.066 Uiso 1 1 calc R U . . .
H25B H -0.2231 0.1357 0.2031 0.066 Uiso 1 1 calc R U . . .
H25C H -0.2794 0.2179 0.1926 0.066 Uiso 1 1 calc R U . . .
C26 C -0.00569(11) 0.54530(10) 0.09352(6) 0.0328(3) Uani 1 1 d . . . . .
H26A H -0.0581 0.5564 0.1089 0.039 Uiso 1 1 calc R U . . .
H26B H -0.0232 0.5415 0.0582 0.039 Uiso 1 1 calc R U . . .
C27 C 0.05695(12) 0.61637(10) 0.10405(7) 0.0405(4) Uani 1 1 d . . . . .
H27A H 0.0738 0.6209 0.1390 0.049 Uiso 1 1 calc R U . . .
H27B H 0.0292 0.6679 0.0918 0.049 Uiso 1 1 calc R U . . .
H27C H 0.1083 0.6063 0.0881 0.049 Uiso 1 1 calc R U . . .
C28 C 0.68969(10) 0.07508(9) 0.38442(6) 0.0295(3) Uani 1 1 d . . . . .
C29 C 0.66127(10) 0.15691(9) 0.36175(6) 0.0282(3) Uani 1 1 d . . . . .
C30 C 0.60292(10) 0.15907(9) 0.32009(6) 0.0312(3) Uani 1 1 d . . . . .
H30 H 0.5782 0.1091 0.3068 0.037 Uiso 1 1 calc R U . . .
C31 C 0.57999(10) 0.23450(9) 0.29743(6) 0.0310(3) Uani 1 1 d . . . . .
C32 C 0.61967(10) 0.30746(9) 0.31612(6) 0.0305(3) Uani 1 1 d . . . . .
H32 H 0.6073 0.3585 0.2999 0.037 Uiso 1 1 calc R U . . .
C33 C 0.67679(10) 0.30468(9) 0.35823(6) 0.0302(3) Uani 1 1 d . . . . .
C34 C 0.69735(10) 0.23005(10) 0.38164(6) 0.0305(3) Uani 1 1 d . . . . .
H34 H 0.7357 0.2289 0.4110 0.037 Uiso 1 1 calc R U . . .
C35 C 0.68710(12) 0.42272(11) 0.41305(7) 0.0436(4) Uani 1 1 d . . . . .
C36 C 0.59956(11) 0.40004(10) 0.42610(6) 0.0376(4) Uani 1 1 d . . . . .
C37 C 0.52580(11) 0.41437(10) 0.39368(6) 0.0357(4) Uani 1 1 d . . . . .
H37 H 0.5309 0.4342 0.3621 0.043 Uiso 1 1 calc R U . . .
C38 C 0.44430(11) 0.39984(10) 0.40719(6) 0.0359(4) Uani 1 1 d . . . . .
C39 C 0.43695(11) 0.36985(10) 0.45339(6) 0.0367(4) Uani 1 1 d . . . . .
H39 H 0.3816 0.3610 0.4631 0.044 Uiso 1 1 calc R U . . .
C40 C 0.51089(12) 0.35300(10) 0.48503(6) 0.0375(4) Uani 1 1 d . . . . .
C41 C 0.59196(11) 0.36952(10) 0.47180(6) 0.0392(4) Uani 1 1 d . . . . .
H41 H 0.6423 0.3599 0.4941 0.047 Uiso 1 1 calc R U . . .
C42 C 0.52100(12) 0.23351(11) 0.53809(6) 0.0392(4) Uani 1 1 d . . . . .
C43 C 0.51574(11) 0.18141(10) 0.49297(6) 0.0340(4) Uani 1 1 d . . . . .
C44 C 0.43704(11) 0.17258(10) 0.46437(6) 0.0339(3) Uani 1 1 d . . . . .
H44 H 0.3876 0.2003 0.4729 0.041 Uiso 1 1 calc R U . . .
C45 C 0.42973(10) 0.12317(10) 0.42294(6) 0.0327(3) Uani 1 1 d . . . . .
C46 C 0.50336(11) 0.08329(10) 0.41056(6) 0.0335(3) Uani 1 1 d . . . . .
H46 H 0.4993 0.0490 0.3827 0.040 Uiso 1 1 calc R U . . .
C47 C 0.58194(11) 0.09391(10) 0.43901(6) 0.0326(3) Uani 1 1 d . . . . .
C48 C 0.58844(11) 0.14143(10) 0.48076(6) 0.0342(4) Uani 1 1 d . . . . .
H48 H 0.6422 0.1465 0.5008 0.041 Uiso 1 1 calc R U . . .
C49 C 0.80020(11) 0.40285(10) 0.36163(6) 0.0383(4) Uani 1 1 d . . . . .
H49A H 0.8143 0.4605 0.3716 0.046 Uiso 1 1 calc R U . . .
H49B H 0.7940 0.4008 0.3259 0.046 Uiso 1 1 calc R U . . .
C50 C 0.87388(12) 0.34754(12) 0.38170(8) 0.0482(5) Uani 1 1 d . . . . .
H50A H 0.9279 0.3688 0.3721 0.058 Uiso 1 1 calc R U . . .
H50B H 0.8635 0.2914 0.3690 0.058 Uiso 1 1 calc R U . . .
H50C H 0.8782 0.3464 0.4170 0.058 Uiso 1 1 calc R U . . .
C51 C 0.49608(18) 0.36740(14) 0.57393(7) 0.0619(7) Uani 1 1 d . . . . .
H52A H 0.4676 0.4199 0.5628 0.053(8) Uiso 0.702(5) 1 calc R . P A 1
H52B H 0.4581 0.3389 0.5944 0.048(11) Uiso 0.702(5) 1 calc R . P A 1
H52C H 0.5411 0.3484 0.5998 0.08(3) Uiso 0.298(5) 1 calc R . P A 2
H52D H 0.5122 0.4242 0.5654 0.16(5) Uiso 0.298(5) 1 calc R . P A 2
C52A C 0.57601(19) 0.38622(19) 0.60287(10) 0.0491(9) Uani 0.702(5) 1 d . . P A
1
H88 H 0.6044 0.3348 0.6147 0.074 Uiso 0.702(5) 1 calc R U P A 1
H89 H 0.5650 0.4204 0.6304 0.074 Uiso 0.702(5) 1 calc R U P A 1
H90 H 0.6135 0.4164 0.5833 0.074 Uiso 0.702(5) 1 calc R U P A 1
C52B C 0.4323(5) 0.3731(6) 0.5913(3) 0.066(3) Uani 0.298(5) 1 d . . P A 2
H91 H 0.3867 0.3959 0.5676 0.100 Uiso 0.298(5) 1 calc R U P A 2
H92 H 0.4418 0.4098 0.6195 0.100 Uiso 0.298(5) 1 calc R U P A 2
H93 H 0.4150 0.3183 0.6016 0.100 Uiso 0.298(5) 1 calc R U P A 2
C53 C 0.68722(12) -0.02222(11) 0.45099(6) 0.0411(4) Uani 1 1 d . . . . .
H53A H 0.6828 -0.0163 0.4859 0.049 Uiso 1 1 calc R U . . .
H53B H 0.7485 -0.0325 0.4473 0.049 Uiso 1 1 calc R U . . .
C54 C 0.63342(13) -0.09395(12) 0.43092(7) 0.0488(5) Uani 1 1 d . . . . .
H54A H 0.5731 -0.0846 0.4355 0.059 Uiso 1 1 calc R U . . .
H54B H 0.6544 -0.1447 0.4478 0.059 Uiso 1 1 calc R U . . .
H54C H 0.6376 -0.0996 0.3963 0.059 Uiso 1 1 calc R U . . .
C55 C 0.31181(11) 0.25119(10) 0.16763(6) 0.0368(4) Uani 1 1 d . . . . .
C56 C 0.37965(12) 0.24578(10) 0.19307(7) 0.0410(4) Uani 1 1 d . . . . .
C57 C 0.45301(12) 0.24065(10) 0.22580(7) 0.0410(4) Uani 1 1 d . . . . .
C58 C 0.51379(11) 0.23738(10) 0.25700(7) 0.0374(4) Uani 1 1 d . . . . .
C59 C 0.14263(11) 0.12074(11) 0.30600(6) 0.0382(4) Uani 1 1 d . . . . .
C60 C 0.20616(11) 0.11586(11) 0.33512(6) 0.0388(4) Uani 1 1 d . . . . .
C61 C 0.28128(11) 0.11462(11) 0.36661(6) 0.0380(4) Uani 1 1 d . . . . .
C62 C 0.34876(11) 0.11641(10) 0.39267(6) 0.0370(4) Uani 1 1 d . . . . .
C63 C 0.17393(11) 0.43716(11) 0.27853(6) 0.0375(4) Uani 1 1 d . . . . .
C64 C 0.23583(11) 0.43235(12) 0.30883(6) 0.0402(4) Uani 1 1 d . . . . .
C65 C 0.30671(11) 0.42326(12) 0.34314(6) 0.0415(4) Uani 1 1 d . . . . .
C66 C 0.36868(11) 0.41313(12) 0.37294(6) 0.0407(4) Uani 1 1 d . . . . .
C67 C 0.80440(11) 0.60705(11) 0.54635(7) 0.0404(4) Uani 1 1 d . . . . .
C68 C 0.77395(12) 0.64593(12) 0.50279(7) 0.0438(4) Uani 1 1 d . . . . .
H68 H 0.7443 0.6146 0.4770 0.053 Uiso 1 1 calc R U . . .
C69 C 0.78656(13) 0.72966(13) 0.49690(7) 0.0505(5) Uani 1 1 d . . . . .
H69 H 0.7661 0.7552 0.4669 0.061 Uiso 1 1 calc R U . . .
C70 C 0.82856(15) 0.77656(13) 0.53417(8) 0.0558(5) Uani 1 1 d . . . . .
H70 H 0.8375 0.8341 0.5300 0.067 Uiso 1 1 calc R U . . .
C71 C 0.85725(14) 0.73837(13) 0.57752(8) 0.0533(5) Uani 1 1 d . . . . .
H71 H 0.8853 0.7702 0.6036 0.064 Uiso 1 1 calc R U . . .
C72 C 0.84594(12) 0.65520(13) 0.58357(7) 0.0463(4) Uani 1 1 d . . . . .
H72 H 0.8668 0.6301 0.6136 0.056 Uiso 1 1 calc R U . . .
C73 C 0.79340(15) 0.51544(13) 0.55277(9) 0.0586(5) Uani 1 1 d . . . . .
H73A H 0.8238 0.4984 0.5842 0.070 Uiso 1 1 calc R U . . .
H73B H 0.8174 0.4858 0.5269 0.070 Uiso 1 1 calc R U . . .
H73C H 0.7319 0.5024 0.5514 0.070 Uiso 1 1 calc R U . . .
C74 C 0.76310(12) 0.14648(13) 0.58229(7) 0.0461(4) Uani 1 1 d . . . . .
C75 C 0.80703(13) 0.09098(13) 0.55545(7) 0.0486(5) Uani 1 1 d . . . . .
H75 H 0.8064 0.0336 0.5627 0.058 Uiso 1 1 calc R U . . .
C76 C 0.85090(13) 0.11801(13) 0.51886(7) 0.0479(5) Uani 1 1 d . . . . .
H76 H 0.8804 0.0794 0.5012 0.058 Uiso 1 1 calc R U . . .
C77 C 0.85235(13) 0.20125(13) 0.50760(7) 0.0485(5) Uani 1 1 d . . . . .
H77 H 0.8825 0.2200 0.4822 0.058 Uiso 1 1 calc R U . . .
C78 C 0.80931(12) 0.25741(13) 0.53381(8) 0.0493(5) Uani 1 1 d . . . . .
H78 H 0.8098 0.3147 0.5263 0.059 Uiso 1 1 calc R U . . .
C79 C 0.76615(12) 0.22949(12) 0.57060(7) 0.0469(4) Uani 1 1 d . . . . .
H79 H 0.7376 0.2684 0.5885 0.056 Uiso 1 1 calc R U . . .
C80 C 0.71370(15) 0.11503(15) 0.62118(8) 0.0607(6) Uani 1 1 d . . . . .
H80A H 0.6605 0.0882 0.6064 0.073 Uiso 1 1 calc R U . . .
H80B H 0.6992 0.1614 0.6413 0.073 Uiso 1 1 calc R U . . .
H80C H 0.7491 0.0749 0.6413 0.073 Uiso 1 1 calc R U . . .
C81 C 0.59472(13) 0.51323(11) 0.25213(7) 0.0434(4) Uani 1 1 d . . . . .
C82 C 0.52335(13) 0.52674(11) 0.27610(7) 0.0463(5) Uani 1 1 d . . . . .
H82 H 0.5296 0.5599 0.3044 0.056 Uiso 1 1 calc R U . . .
C83 C 0.44466(15) 0.49359(13) 0.26000(9) 0.0605(6) Uani 1 1 d . . . . .
H83 H 0.3973 0.5036 0.2774 0.073 Uiso 1 1 calc R U . . .
C84 C 0.43311(17) 0.44620(13) 0.21922(10) 0.0677(7) Uani 1 1 d . . . . .
H84 H 0.3779 0.4240 0.2079 0.081 Uiso 1 1 calc R U . . .
C85 C 0.50343(16) 0.43077(12) 0.19438(8) 0.0561(5) Uani 1 1 d . . . . .
H85 H 0.4963 0.3975 0.1661 0.067 Uiso 1 1 calc R U . . .
C86 C 0.58255(15) 0.46341(12) 0.21068(7) 0.0502(5) Uani 1 1 d . . . . .
H86 H 0.6301 0.4522 0.1937 0.060 Uiso 1 1 calc R U . . .
C87 C 0.68050(15) 0.54882(14) 0.26912(9) 0.0623(6) Uani 1 1 d . . . . .
H87A H 0.6884 0.5521 0.3045 0.075 Uiso 1 1 calc R U . . .
H87B H 0.6845 0.6044 0.2555 0.075 Uiso 1 1 calc R U . . .
H87C H 0.7255 0.5136 0.2586 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C6 121.84(13) . . ?
C8 N1 C22 119.61(13) . . ?
C6 N1 C22 116.14(13) . . ?
C15 N2 C13 123.53(13) . . ?
C15 N2 C24 120.17(14) . . ?
C13 N2 C24 116.22(14) . . ?
C1 N3 C20 121.67(12) . . ?
C1 N3 C26 119.49(12) . . ?
C20 N3 C26 118.65(12) . . ?
C35 N4 C33 122.28(14) . . ?
C35 N4 C49 120.08(14) . . ?
C33 N4 C49 117.22(13) . . ?
C42 N5 C40 120.60(14) . . ?
C42 N5 C51 118.27(15) . . ?
C40 N5 C51 119.91(15) . . ?
C28 N6 C47 121.50(13) . . ?
C28 N6 C53 119.28(13) . . ?
C47 N6 C53 117.41(13) . . ?
O1 C1 N3 122.93(14) . . ?
O1 C1 C2 120.33(13) . . ?
N3 C1 C2 116.74(13) . . ?
C3 C2 C7 120.41(14) . . ?
C3 C2 C1 119.50(13) . . ?
C7 C2 C1 120.01(13) . . ?
C2 C3 C4 119.80(14) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.62(14) . . ?
C3 C4 C55 120.63(14) . . ?
C5 C4 C55 119.70(14) . . ?
C6 C5 C4 119.96(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.59(14) . . ?
C5 C6 N1 118.59(14) . . ?
C7 C6 N1 120.75(14) . . ?
C6 C7 C2 119.56(14) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O2 C8 N1 123.08(15) . . ?
O2 C8 C9 119.62(15) . . ?
N1 C8 C9 117.30(13) . . ?
C10 C9 C14 120.32(15) . . ?
C10 C9 C8 119.06(14) . . ?
C14 C9 C8 120.49(15) . . ?
C9 C10 C11 120.16(15) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.16(15) . . ?
C10 C11 C59 119.91(15) . . ?
C12 C11 C59 120.80(15) . . ?
C13 C12 C11 120.18(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.53(15) . . ?
C12 C13 N2 119.42(15) . . ?
C14 C13 N2 119.97(15) . . ?
C13 C14 C9 119.51(15) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
O3 C15 N2 122.24(15) . . ?
O3 C15 C16 120.60(15) . . ?
N2 C15 C16 117.15(13) . . ?
C17 C16 C21 120.25(15) . . ?
C17 C16 C15 120.43(14) . . ?
C21 C16 C15 119.29(14) . . ?
C16 C17 C18 120.13(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.77(15) . . ?
C17 C18 C63 118.72(15) . . ?
C19 C18 C63 121.34(15) . . ?
C20 C19 C18 119.39(15) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.83(14) . . ?
C19 C20 N3 120.33(14) . . ?
C21 C20 N3 118.82(13) . . ?
C16 C21 C20 119.59(14) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N1 C22 C23 112.57(14) . . ?
N1 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 113.05(15) . . ?
N2 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 112.31(13) . . ?
N3 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 N6 122.89(14) . . ?
O4 C28 C29 120.30(14) . . ?
N6 C28 C29 116.72(13) . . ?
C30 C29 C34 120.13(14) . . ?
C30 C29 C28 120.06(13) . . ?
C34 C29 C28 119.73(14) . . ?
C29 C30 C31 120.30(14) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.42(14) . . ?
C30 C31 C58 120.12(14) . . ?
C32 C31 C58 120.40(14) . . ?
C33 C32 C31 119.66(14) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.82(14) . . ?
C32 C33 N4 119.76(14) . . ?
C34 C33 N4 119.41(14) . . ?
C33 C34 C29 119.55(14) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
O5 C35 N4 122.24(18) . . ?
O5 C35 C36 119.76(17) . . ?
N4 C35 C36 118.00(14) . . ?
C41 C36 C37 119.67(16) . . ?
C41 C36 C35 119.89(16) . . ?
C37 C36 C35 120.31(17) . . ?
C36 C37 C38 120.35(16) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.76(15) . . ?
C37 C38 C66 119.74(16) . . ?
C39 C38 C66 120.46(16) . . ?
C40 C39 C38 119.61(16) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.36(16) . . ?
C39 C40 N5 119.87(16) . . ?
C41 C40 N5 119.73(15) . . ?
C36 C41 C40 120.17(16) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
O6 C42 N5 122.48(16) . . ?
O6 C42 C43 121.68(16) . . ?
N5 C42 C43 115.73(14) . . ?
C44 C43 C48 120.32(15) . . ?
C44 C43 C42 119.12(15) . . ?
C48 C43 C42 120.54(15) . . ?
C43 C44 C45 120.45(15) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.08(15) . . ?
C44 C45 C62 120.17(15) . . ?
C46 C45 C62 120.70(15) . . ?
C47 C46 C45 119.83(15) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.84(15) . . ?
C46 C47 N6 119.83(14) . . ?
C48 C47 N6 119.32(15) . . ?
C43 C48 C47 119.43(15) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N4 C49 C50 113.34(14) . . ?
N4 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
N4 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52B C51 N5 123.0(4) . . ?
C52A C51 N5 114.8(2) . . ?
C52A C51 H52A 108.6 . . ?
N5 C51 H52A 108.6 . . ?
C52A C51 H52B 108.6 . . ?
N5 C51 H52B 108.6 . . ?
H52A C51 H52B 107.5 . . ?
C52B C51 H52C 106.6 . . ?
N5 C51 H52C 106.6 . . ?
C52B C51 H52D 106.6 . . ?
N5 C51 H52D 106.6 . . ?
H52C C51 H52D 106.5 . . ?
C51 C52A H88 109.5 . . ?
C51 C52A H89 109.5 . . ?
H88 C52A H89 109.5 . . ?
C51 C52A H90 109.5 . . ?
H88 C52A H90 109.5 . . ?
H89 C52A H90 109.5 . . ?
C51 C52B H91 109.5 . . ?
C51 C52B H92 109.5 . . ?
H91 C52B H92 109.5 . . ?
C51 C52B H93 109.5 . . ?
H91 C52B H93 109.5 . . ?
H92 C52B H93 109.5 . . ?
N6 C53 C54 110.54(15) . . ?
N6 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C4 174.8(2) . . ?
C55 C56 C57 174.6(2) . . ?
C58 C57 C56 175.4(2) . . ?
C57 C58 C31 174.3(2) . . ?
C60 C59 C11 172.70(19) . . ?
C59 C60 C61 175.9(2) . . ?
C62 C61 C60 176.6(2) . . ?
C61 C62 C45 176.85(19) . . ?
C64 C63 C18 172.99(19) . . ?
C63 C64 C65 177.5(2) . . ?
C66 C65 C64 178.3(2) . . ?
C65 C66 C38 177.95(19) . . ?
C72 C67 C68 118.10(18) . . ?
C72 C67 C73 120.83(18) . . ?
C68 C67 C73 121.06(18) . . ?
C69 C68 C67 120.50(18) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 120.67(19) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 118.80(19) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C72 C71 C70 121.00(19) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C67 120.91(19) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 117.40(19) . . ?
C79 C74 C80 122.43(19) . . ?
C75 C74 C80 120.15(19) . . ?
C76 C75 C74 121.26(19) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 120.22(19) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C78 119.5(2) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C79 C78 C77 119.65(19) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C78 C79 C74 121.98(19) . . ?
C78 C79 H79 119.0 . . ?
C74 C79 H79 119.0 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.14(19) . . ?
C82 C81 C87 122.33(19) . . ?
C86 C81 C87 120.53(19) . . ?
C83 C82 C81 121.7(2) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 120.8(2) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C85 119.2(2) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C86 C85 C84 120.1(2) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 121.1(2) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2287(18) . ?
O2 C8 1.226(2) . ?
O3 C15 1.223(2) . ?
O4 C28 1.2255(19) . ?
O5 C35 1.215(2) . ?
O6 C42 1.226(2) . ?
N1 C8 1.354(2) . ?
N1 C6 1.4419(19) . ?
N1 C22 1.475(2) . ?
N2 C15 1.359(2) . ?
N2 C13 1.441(2) . ?
N2 C24 1.482(2) . ?
N3 C1 1.354(2) . ?
N3 C20 1.4425(19) . ?
N3 C26 1.4736(19) . ?
N4 C35 1.340(2) . ?
N4 C33 1.4438(19) . ?
N4 C49 1.473(2) . ?
N5 C42 1.354(2) . ?
N5 C40 1.440(2) . ?
N5 C51 1.485(2) . ?
N6 C28 1.349(2) . ?
N6 C47 1.438(2) . ?
N6 C53 1.476(2) . ?
C1 C2 1.507(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.396(2) . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(2) . ?
C4 C55 1.431(2) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.503(2) . ?
C9 C10 1.388(2) . ?
C9 C14 1.394(2) . ?
C10 C11 1.399(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C59 1.433(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.508(2) . ?
C16 C17 1.384(2) . ?
C16 C21 1.392(2) . ?
C17 C18 1.399(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(2) . ?
C18 C63 1.433(2) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.505(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.500(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.514(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.509(2) . ?
C29 C30 1.381(2) . ?
C29 C34 1.394(2) . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(2) . ?
C31 C58 1.428(2) . ?
C32 C33 1.380(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.506(3) . ?
C36 C41 1.387(3) . ?
C36 C37 1.389(2) . ?
C37 C38 1.394(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(2) . ?
C38 C66 1.436(2) . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.508(2) . ?
C43 C44 1.383(2) . ?
C43 C48 1.388(2) . ?
C44 C45 1.398(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(2) . ?
C45 C62 1.431(2) . ?
C46 C47 1.383(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.507(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52B 1.167(7) . ?
C51 C52A 1.429(4) . ?
C51 H52A 0.9900 . ?
C51 H52B 0.9900 . ?
C51 H52C 0.9900 . ?
C51 H52D 0.9900 . ?
C52A H88 0.9800 . ?
C52A H89 0.9800 . ?
C52A H90 0.9800 . ?
C52B H91 0.9800 . ?
C52B H92 0.9800 . ?
C52B H93 0.9800 . ?
C53 C54 1.498(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.200(2) . ?
C56 C57 1.372(2) . ?
C57 C58 1.203(2) . ?
C59 C60 1.201(2) . ?
C60 C61 1.371(2) . ?
C61 C62 1.200(2) . ?
C63 C64 1.201(2) . ?
C64 C65 1.374(2) . ?
C65 C66 1.202(2) . ?
C67 C72 1.389(3) . ?
C67 C68 1.396(3) . ?
C67 C73 1.505(3) . ?
C68 C69 1.382(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.380(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.384(3) . ?
C74 C75 1.404(3) . ?
C74 C80 1.500(3) . ?
C75 C76 1.373(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.390(3) . ?
C81 C86 1.402(3) . ?
C81 C87 1.479(3) . ?
C82 C83 1.363(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.364(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.396(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.366(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N3 C1 O1 -174.45(14) . . . . ?
C26 N3 C1 O1 0.4(2) . . . . ?
C20 N3 C1 C2 6.4(2) . . . . ?
C26 N3 C1 C2 -178.70(13) . . . . ?
O1 C1 C2 C3 89.69(18) . . . . ?
N3 C1 C2 C3 -91.17(17) . . . . ?
O1 C1 C2 C7 -87.08(19) . . . . ?
N3 C1 C2 C7 92.07(17) . . . . ?
C7 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C4 -175.79(14) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 C55 -176.48(15) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C55 C4 C5 C6 175.05(15) . . . . ?
C4 C5 C6 C7 1.9(2) . . . . ?
C4 C5 C6 N1 178.72(14) . . . . ?
C8 N1 C6 C5 74.5(2) . . . . ?
C22 N1 C6 C5 -87.79(18) . . . . ?
C8 N1 C6 C7 -108.73(18) . . . . ?
C22 N1 C6 C7 88.97(18) . . . . ?
C5 C6 C7 C2 0.0(2) . . . . ?
N1 C6 C7 C2 -176.67(13) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
C1 C2 C7 C6 175.24(13) . . . . ?
C6 N1 C8 O2 -165.74(16) . . . . ?
C22 N1 C8 O2 -4.0(2) . . . . ?
C6 N1 C8 C9 13.9(2) . . . . ?
C22 N1 C8 C9 175.60(14) . . . . ?
O2 C8 C9 C10 75.3(2) . . . . ?
N1 C8 C9 C10 -104.39(17) . . . . ?
O2 C8 C9 C14 -100.50(19) . . . . ?
N1 C8 C9 C14 79.85(19) . . . . ?
C14 C9 C10 C11 -2.5(2) . . . . ?
C8 C9 C10 C11 -178.27(14) . . . . ?
C9 C10 C11 C12 4.3(2) . . . . ?
C9 C10 C11 C59 -171.64(15) . . . . ?
C10 C11 C12 C13 -2.7(2) . . . . ?
C59 C11 C12 C13 173.25(15) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C11 C12 C13 N2 175.94(14) . . . . ?
C15 N2 C13 C12 94.8(2) . . . . ?
C24 N2 C13 C12 -88.49(19) . . . . ?
C15 N2 C13 C14 -88.5(2) . . . . ?
C24 N2 C13 C14 88.26(19) . . . . ?
C12 C13 C14 C9 2.7(2) . . . . ?
N2 C13 C14 C9 -174.06(14) . . . . ?
C10 C9 C14 C13 -1.0(2) . . . . ?
C8 C9 C14 C13 174.71(14) . . . . ?
C13 N2 C15 O3 176.33(16) . . . . ?
C24 N2 C15 O3 -0.3(2) . . . . ?
C13 N2 C15 C16 -4.6(2) . . . . ?
C24 N2 C15 C16 178.81(14) . . . . ?
O3 C15 C16 C17 102.72(19) . . . . ?
N2 C15 C16 C17 -76.4(2) . . . . ?
O3 C15 C16 C21 -75.2(2) . . . . ?
N2 C15 C16 C21 105.72(17) . . . . ?
C21 C16 C17 C18 -1.1(2) . . . . ?
C15 C16 C17 C18 -178.93(15) . . . . ?
C16 C17 C18 C19 1.7(2) . . . . ?
C16 C17 C18 C63 -173.61(15) . . . . ?
C17 C18 C19 C20 -2.1(2) . . . . ?
C63 C18 C19 C20 173.17(15) . . . . ?
C18 C19 C20 C21 1.7(2) . . . . ?
C18 C19 C20 N3 -176.58(13) . . . . ?
C1 N3 C20 C19 77.62(19) . . . . ?
C26 N3 C20 C19 -97.29(17) . . . . ?
C1 N3 C20 C21 -100.74(17) . . . . ?
C26 N3 C20 C21 84.35(17) . . . . ?
C17 C16 C21 C20 0.7(2) . . . . ?
C15 C16 C21 C20 178.61(14) . . . . ?
C19 C20 C21 C16 -1.1(2) . . . . ?
N3 C20 C21 C16 177.28(13) . . . . ?
C8 N1 C22 C23 127.11(16) . . . . ?
C6 N1 C22 C23 -70.18(19) . . . . ?
C15 N2 C24 C25 100.3(2) . . . . ?
C13 N2 C24 C25 -76.6(2) . . . . ?
C1 N3 C26 C27 -91.20(17) . . . . ?
C20 N3 C26 C27 83.83(17) . . . . ?
C47 N6 C28 O4 -164.38(15) . . . . ?
C53 N6 C28 O4 -0.1(2) . . . . ?
C47 N6 C28 C29 19.2(2) . . . . ?
C53 N6 C28 C29 -176.55(14) . . . . ?
O4 C28 C29 C30 76.8(2) . . . . ?
N6 C28 C29 C30 -106.68(17) . . . . ?
O4 C28 C29 C34 -100.07(18) . . . . ?
N6 C28 C29 C34 76.48(19) . . . . ?
C34 C29 C30 C31 0.4(2) . . . . ?
C28 C29 C30 C31 -176.46(14) . . . . ?
C29 C30 C31 C32 2.9(2) . . . . ?
C29 C30 C31 C58 -174.19(15) . . . . ?
C30 C31 C32 C33 -3.9(2) . . . . ?
C58 C31 C32 C33 173.10(15) . . . . ?
C31 C32 C33 C34 1.8(2) . . . . ?
C31 C32 C33 N4 -179.58(14) . . . . ?
C35 N4 C33 C32 97.31(19) . . . . ?
C49 N4 C33 C32 -90.14(18) . . . . ?
C35 N4 C33 C34 -84.1(2) . . . . ?
C49 N4 C33 C34 88.49(18) . . . . ?
C32 C33 C34 C29 1.4(2) . . . . ?
N4 C33 C34 C29 -177.18(14) . . . . ?
C30 C29 C34 C33 -2.5(2) . . . . ?
C28 C29 C34 C33 174.31(14) . . . . ?
C33 N4 C35 O5 169.4(2) . . . . ?
C49 N4 C35 O5 -3.0(3) . . . . ?
C33 N4 C35 C36 -11.3(3) . . . . ?
C49 N4 C35 C36 176.33(15) . . . . ?
O5 C35 C36 C41 -64.5(3) . . . . ?
N4 C35 C36 C41 116.23(19) . . . . ?
O5 C35 C36 C37 111.5(2) . . . . ?
N4 C35 C36 C37 -67.8(2) . . . . ?
C41 C36 C37 C38 1.3(2) . . . . ?
C35 C36 C37 C38 -174.64(15) . . . . ?
C36 C37 C38 C39 -0.7(2) . . . . ?
C36 C37 C38 C66 -178.59(16) . . . . ?
C37 C38 C39 C40 -1.5(2) . . . . ?
C66 C38 C39 C40 176.38(16) . . . . ?
C38 C39 C40 C41 3.1(2) . . . . ?
C38 C39 C40 N5 -174.31(15) . . . . ?
C42 N5 C40 C39 102.6(2) . . . . ?
C51 N5 C40 C39 -90.2(2) . . . . ?
C42 N5 C40 C41 -74.8(2) . . . . ?
C51 N5 C40 C41 92.4(2) . . . . ?
C37 C36 C41 C40 0.3(2) . . . . ?
C35 C36 C41 C40 176.26(15) . . . . ?
C39 C40 C41 C36 -2.5(2) . . . . ?
N5 C40 C41 C36 174.90(14) . . . . ?
C40 N5 C42 O6 162.76(18) . . . . ?
C51 N5 C42 O6 -4.6(3) . . . . ?
C40 N5 C42 C43 -20.9(2) . . . . ?
C51 N5 C42 C43 171.67(18) . . . . ?
O6 C42 C43 C44 111.8(2) . . . . ?
N5 C42 C43 C44 -64.6(2) . . . . ?
O6 C42 C43 C48 -66.9(2) . . . . ?
N5 C42 C43 C48 116.75(18) . . . . ?
C48 C43 C44 C45 0.2(2) . . . . ?
C42 C43 C44 C45 -178.53(15) . . . . ?
C43 C44 C45 C46 -0.5(2) . . . . ?
C43 C44 C45 C62 -177.99(15) . . . . ?
C44 C45 C46 C47 -0.6(2) . . . . ?
C62 C45 C46 C47 176.79(15) . . . . ?
C45 C46 C47 C48 2.2(2) . . . . ?
C45 C46 C47 N6 -178.30(14) . . . . ?
C28 N6 C47 C46 64.3(2) . . . . ?
C53 N6 C47 C46 -100.31(18) . . . . ?
C28 N6 C47 C48 -116.26(18) . . . . ?
C53 N6 C47 C48 79.2(2) . . . . ?
C44 C43 C48 C47 1.4(2) . . . . ?
C42 C43 C48 C47 -179.92(15) . . . . ?
C46 C47 C48 C43 -2.6(2) . . . . ?
N6 C47 C48 C43 177.92(14) . . . . ?
C35 N4 C49 C50 101.66(19) . . . . ?
C33 N4 C49 C50 -71.06(19) . . . . ?
C42 N5 C51 C52B -83.8(7) . . . . ?
C40 N5 C51 C52B 108.7(7) . . . . ?
C42 N5 C51 C52A 74.5(3) . . . . ?
C40 N5 C51 C52A -93.0(2) . . . . ?
C28 N6 C53 C54 -86.42(19) . . . . ?
C47 N6 C53 C54 78.51(19) . . . . ?
C72 C67 C68 C69 1.2(3) . . . . ?
C73 C67 C68 C69 -178.20(17) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C69 C70 C71 C72 1.2(3) . . . . ?
C70 C71 C72 C67 -0.7(3) . . . . ?
C68 C67 C72 C71 -0.5(3) . . . . ?
C73 C67 C72 C71 178.93(18) . . . . ?
C79 C74 C75 C76 -0.3(3) . . . . ?
C80 C74 C75 C76 178.35(18) . . . . ?
C74 C75 C76 C77 -0.2(3) . . . . ?
C75 C76 C77 C78 0.3(3) . . . . ?
C76 C77 C78 C79 0.2(3) . . . . ?
C77 C78 C79 C74 -0.8(3) . . . . ?
C75 C74 C79 C78 0.8(3) . . . . ?
C80 C74 C79 C78 -177.83(19) . . . . ?
C86 C81 C82 C83 -0.4(3) . . . . ?
C87 C81 C82 C83 179.94(19) . . . . ?
C81 C82 C83 C84 -0.5(3) . . . . ?
C82 C83 C84 C85 1.0(3) . . . . ?
C83 C84 C85 C86 -0.5(3) . . . . ?
C84 C85 C86 C81 -0.5(3) . . . . ?
C82 C81 C86 C85 0.9(3) . . . . ?
C87 C81 C86 C85 -179.41(19) . . . . ?
