#------------------------------------------------------------------------------
#$Date: 2020-12-06 15:55:10 +0100 (dom 06 de dic de 2020) $
#$Revision: 259628 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/12/7241278.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_7241278
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_absolute_configuration ad
_chemical_formula_moiety         'C94 H80 N6 O6'
_chemical_formula_sum            'C94 H80 N6 O6'
_chemical_formula_weight         1389.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 90.3886(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.24395(6)
_cell_length_b                   15.40880(9)
_cell_length_c                   18.44394(11)
_cell_measurement_reflns_used    34189
_cell_measurement_temperature    93
_cell_measurement_theta_max      73.53
_cell_measurement_theta_min      2.40
_cell_volume                     3763.83(4)
_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 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49930
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.337
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.890
_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    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details
;
 Flack x determined using 5752 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     965
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0584P)²+0.8213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                12860
_reflns_number_total             13384
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ra07060b2.cif
_cod_data_source_block           rsa039_05dia_TL-Me_
_cod_depositor_comments
'Adding full bibliography for 7241278--7241280.cif.'
_cod_database_code               7241278
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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
O1 O 0.72199(15) 0.69450(13) 0.89675(9) 0.0357(4) Uani 1 1 d . . . . .
O2 O 0.23746(15) 0.61091(14) 0.70119(12) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.53027(14) 0.22535(12) 0.80785(10) 0.0350(4) Uani 1 1 d . . . . .
O4 O 1.15176(13) 0.27322(12) 0.26216(10) 0.0320(4) Uani 1 1 d . . . . .
O5 O 0.6892(2) 0.44913(16) 0.05137(11) 0.0540(6) Uani 1 1 d . . . . .
O6 O 1.07837(18) 0.75822(19) 0.2154(2) 0.0801(10) Uani 1 1 d . . . . .
N1 N 0.61283(16) 0.35091(14) 0.83295(11) 0.0281(4) Uani 1 1 d . . . . .
N2 N 0.59546(19) 0.71184(16) 0.81359(12) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.30404(15) 0.48281(15) 0.66512(11) 0.0298(5) Uani 1 1 d . . . . .
N4 N 1.11459(16) 0.62960(14) 0.26780(11) 0.0288(4) Uani 1 1 d . . . . .
N5 N 0.99772(14) 0.28889(14) 0.20883(11) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.75116(19) 0.56559(16) 0.11135(11) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.69590(18) 0.58023(17) 0.81113(12) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.64533(19) 0.50723(17) 0.83643(13) 0.0270(5) Uani 1 1 d . . . . .
H2 H 0.598299 0.512578 0.874839 0.032 Uiso 1 1 calc R U . . .
C3 C 0.66359(18) 0.42629(17) 0.80550(13) 0.0258(5) Uani 1 1 d . . . . .
C4 C 0.73174(18) 0.41862(17) 0.74937(13) 0.0271(5) Uani 1 1 d . . . . .
H4 H 0.745305 0.363225 0.729022 0.033 Uiso 1 1 calc R U . . .
C5 C 0.78095(18) 0.49247(17) 0.72239(13) 0.0267(5) Uani 1 1 d . . . . .
C6 C 0.76430(18) 0.57271(17) 0.75444(13) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.799548 0.622453 0.737705 0.032 Uiso 1 1 calc R U . . .
C7 C 0.67425(19) 0.66770(17) 0.84412(12) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.6403(2) 0.32140(19) 0.90643(13) 0.0336(6) Uani 1 1 d . . . . .
H8A H 0.583332 0.288032 0.926876 0.040 Uiso 1 1 calc R U . . .
H8B H 0.651716 0.372693 0.937765 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7338(3) 0.2655(3) 0.90750(17) 0.0506(8) Uani 1 1 d . . . . .
H9A H 0.788399 0.295461 0.882071 0.061 Uiso 1 1 calc R U . . .
H9B H 0.719394 0.210223 0.883303 0.061 Uiso 1 1 calc R U . . .
H9C H 0.754335 0.254560 0.957817 0.061 Uiso 1 1 calc R U . . .
C10 C 0.41539(19) 0.60784(17) 0.68549(13) 0.0293(5) Uani 1 1 d . . . . .
C11 C 0.4567(2) 0.64131(17) 0.74892(14) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.421730 0.635703 0.793454 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5495(2) 0.68299(17) 0.74690(13) 0.0317(6) Uani 1 1 d . . . . .
C13 C 0.5994(2) 0.69579(18) 0.68162(14) 0.0306(5) Uani 1 1 d . . . . .
H13 H 0.661087 0.727252 0.680463 0.037 Uiso 1 1 calc R U . . .
C14 C 0.55790(19) 0.66184(17) 0.61772(13) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.46620(18) 0.61688(17) 0.62023(13) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.438566 0.592439 0.577174 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3121(2) 0.56724(18) 0.68595(14) 0.0315(6) Uani 1 1 d . . . . .
C17 C 0.5555(3) 0.7908(2) 0.84846(18) 0.0524(8) Uani 1 1 d . . . . .
H17A H 0.481543 0.793876 0.840504 0.063 Uiso 1 1 calc R U . . .
H17B H 0.568126 0.787828 0.901359 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6030(4) 0.8693(3) 0.8191(2) 0.0777(13) Uani 1 1 d . . . . .
H18A H 0.582119 0.877072 0.768414 0.093 Uiso 1 1 calc R U . . .
H18B H 0.676560 0.863455 0.821795 0.093 Uiso 1 1 calc R U . . .
H18C H 0.581868 0.919885 0.847466 0.093 Uiso 1 1 calc R U . . .
C19 C 0.51574(17) 0.33709(16) 0.72045(13) 0.0251(5) Uani 1 1 d . . . . .
C20 C 0.55135(18) 0.31045(16) 0.65306(14) 0.0268(5) Uani 1 1 d . . . . .
H20 H 0.604581 0.269274 0.650361 0.032 Uiso 1 1 calc R U . . .
C21 C 0.50904(18) 0.34406(17) 0.58974(13) 0.0268(5) Uani 1 1 d . . . . .
C22 C 0.42623(18) 0.40079(17) 0.59365(13) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.394793 0.421535 0.550568 0.033 Uiso 1 1 calc R U . . .
C23 C 0.39072(17) 0.42629(17) 0.66103(13) 0.0265(5) Uani 1 1 d . . . . .
C24 C 0.43603(18) 0.39576(17) 0.72417(13) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.412573 0.414961 0.770008 0.033 Uiso 1 1 calc R U . . .
C25 C 0.55530(18) 0.29851(17) 0.78984(13) 0.0274(5) Uani 1 1 d . . . . .
C26 C 0.2031(2) 0.4434(2) 0.65756(16) 0.0377(6) Uani 1 1 d . . . . .
H26A H 0.206843 0.394576 0.622810 0.045 Uiso 1 1 calc R U . . .
H26B H 0.155985 0.487086 0.637184 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1615(2) 0.4104(2) 0.72869(18) 0.0444(7) Uani 1 1 d . . . . .
H27A H 0.153876 0.458952 0.762491 0.053 Uiso 1 1 calc R U . . .
H27B H 0.208025 0.367479 0.749458 0.053 Uiso 1 1 calc R U . . .
H27C H 0.095509 0.383230 0.720133 0.053 Uiso 1 1 calc R U . . .
C28 C 1.05452(16) 0.39624(16) 0.29662(13) 0.0242(5) Uani 1 1 d . . . . .
C29 C 1.08510(18) 0.47287(17) 0.26372(13) 0.0263(5) Uani 1 1 d . . . . .
H29 H 1.110126 0.471917 0.215576 0.032 Uiso 1 1 calc R U . . .
C30 C 1.07912(18) 0.55060(16) 0.30105(13) 0.0259(5) Uani 1 1 d . . . . .
C31 C 1.04139(17) 0.55338(17) 0.37099(13) 0.0269(5) Uani 1 1 d . . . . .
H31 H 1.039468 0.606650 0.396876 0.032 Uiso 1 1 calc R U . . .
C32 C 1.00628(17) 0.47713(18) 0.40295(13) 0.0274(5) Uani 1 1 d . . . . .
C33 C 1.01396(17) 0.39803(17) 0.36585(13) 0.0267(5) Uani 1 1 d . . . . .
H33 H 0.991515 0.345862 0.387971 0.032 Uiso 1 1 calc R U . . .
C34 C 1.07184(17) 0.31303(16) 0.25579(12) 0.0242(5) Uani 1 1 d . . . . .
C35 C 1.2239(2) 0.64748(19) 0.27222(15) 0.0350(6) Uani 1 1 d . . . . .
H35A H 1.244795 0.648600 0.323847 0.042 Uiso 1 1 calc R U . . .
H35B H 1.237144 0.705647 0.251576 0.042 Uiso 1 1 calc R U . . .
C36 C 1.2871(2) 0.5813(2) 0.23258(19) 0.0431(7) Uani 1 1 d . . . . .
H36A H 1.264432 0.577520 0.181981 0.052 Uiso 1 1 calc R U . . .
H36B H 1.279648 0.524464 0.255843 0.052 Uiso 1 1 calc R U . . .
H36C H 1.358170 0.598877 0.234206 0.052 Uiso 1 1 calc R U . . .
C37 C 0.77030(19) 0.42150(17) 0.16376(13) 0.0283(5) Uani 1 1 d . . . . .
C38 C 0.86647(18) 0.38457(17) 0.15903(13) 0.0267(5) Uani 1 1 d . . . . .
H38 H 0.909496 0.398992 0.119823 0.032 Uiso 1 1 calc R U . . .
C39 C 0.89863(17) 0.32672(16) 0.21202(12) 0.0238(5) Uani 1 1 d . . . . .
C40 C 0.83613(17) 0.30527(16) 0.26955(12) 0.0240(5) Uani 1 1 d . . . . .
H40 H 0.857931 0.264199 0.304737 0.029 Uiso 1 1 calc R U . . .
C41 C 0.74106(18) 0.34419(17) 0.27562(13) 0.0265(5) Uani 1 1 d . . . . .
C42 C 0.70822(19) 0.40161(17) 0.22170(13) 0.0291(5) Uani 1 1 d . . . . .
H42 H 0.643083 0.427113 0.224770 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7326(2) 0.48036(19) 0.10379(13) 0.0339(6) Uani 1 1 d . . . . .
C44 C 1.01165(18) 0.21279(17) 0.16138(13) 0.0283(5) Uani 1 1 d . . . . .
H44A H 1.084227 0.206707 0.149914 0.034 Uiso 1 1 calc R U . . .
H44B H 0.974643 0.222415 0.115257 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9744(2) 0.12918(18) 0.19597(15) 0.0342(6) Uani 1 1 d . . . . .
H45A H 0.903779 0.136147 0.210323 0.041 Uiso 1 1 calc R U . . .
H45B H 1.015729 0.116008 0.238862 0.041 Uiso 1 1 calc R U . . .
H45C H 0.979790 0.081537 0.161013 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9405(2) 0.66308(18) 0.23692(14) 0.0318(6) Uani 1 1 d . . . . .
C47 C 0.8975(2) 0.62400(18) 0.17624(14) 0.0330(6) Uani 1 1 d . . . . .
H47 H 0.937901 0.611359 0.135220 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7959(2) 0.60351(18) 0.17554(13) 0.0311(5) Uani 1 1 d . . . . .
C49 C 0.73495(19) 0.62125(18) 0.23477(13) 0.0301(5) Uani 1 1 d . . . . .
H49 H 0.664831 0.608330 0.233290 0.036 Uiso 1 1 calc R U . . .
C50 C 0.77887(19) 0.65861(18) 0.29682(13) 0.0297(5) Uani 1 1 d . . . . .
C51 C 0.88070(19) 0.68063(18) 0.29690(14) 0.0314(6) Uani 1 1 d . . . . .
H51 H 0.909687 0.707906 0.338280 0.038 Uiso 1 1 calc R U . . .
C52 C 1.0506(2) 0.68819(19) 0.23870(16) 0.0370(6) Uani 1 1 d . . . . .
C53 C 0.7289(2) 0.6258(2) 0.05090(15) 0.0416(7) Uani 1 1 d . . . . .
H53A H 0.703370 0.592243 0.008844 0.050 Uiso 1 1 calc R U . . .
H53B H 0.792064 0.655030 0.036137 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6519(3) 0.6936(2) 0.07105(18) 0.0565(9) Uani 1 1 d . . . . .
H54A H 0.678378 0.729242 0.110855 0.068 Uiso 1 1 calc R U . . .
H54B H 0.589473 0.665035 0.086423 0.068 Uiso 1 1 calc R U . . .
H54C H 0.637728 0.730576 0.028954 0.068 Uiso 1 1 calc R U . . .
C55 C 0.84276(19) 0.48657(18) 0.65888(14) 0.0307(5) Uani 1 1 d . . . . .
C56 C 0.8858(2) 0.48413(19) 0.60156(14) 0.0332(6) Uani 1 1 d . . . . .
C57 C 0.9298(2) 0.48199(19) 0.53434(15) 0.0338(6) Uani 1 1 d . . . . .
C58 C 0.96446(19) 0.47937(18) 0.47415(14) 0.0318(5) Uani 1 1 d . . . . .
C59 C 0.60681(18) 0.67073(18) 0.54911(14) 0.0303(5) Uani 1 1 d . . . . .
C60 C 0.64264(18) 0.67446(19) 0.48940(14) 0.0315(6) Uani 1 1 d . . . . .
C61 C 0.68457(19) 0.67545(19) 0.42115(14) 0.0326(6) Uani 1 1 d . . . . .
C62 C 0.72257(19) 0.6708(2) 0.36259(14) 0.0334(6) Uani 1 1 d . . . . .
C63 C 0.55184(18) 0.32696(18) 0.52007(14) 0.0285(5) Uani 1 1 d . . . . .
C64 C 0.58986(18) 0.32201(18) 0.46114(14) 0.0291(5) Uani 1 1 d . . . . .
C65 C 0.63721(18) 0.32227(18) 0.39531(14) 0.0292(5) Uani 1 1 d . . . . .
C66 C 0.68187(18) 0.32909(18) 0.33885(13) 0.0292(5) Uani 1 1 d . . . . .
C67 C 1.0902(2) 0.74946(18) 0.48946(15) 0.0348(6) Uani 1 1 d . . . . .
C68 C 1.0976(2) 0.70006(19) 0.55246(16) 0.0378(6) Uani 1 1 d . . . . .
H68 H 1.162300 0.684244 0.570722 0.045 Uiso 1 1 calc R U . . .
C69 C 1.0111(2) 0.6735(2) 0.58909(16) 0.0423(7) Uani 1 1 d . . . . .
H69 H 1.017265 0.639535 0.631882 0.051 Uiso 1 1 calc R U . . .
C70 C 0.9168(2) 0.6963(2) 0.56346(17) 0.0442(7) Uani 1 1 d . . . . .
H70 H 0.858042 0.677625 0.588225 0.053 Uiso 1 1 calc R U . . .
C71 C 0.9081(2) 0.7466(2) 0.50133(17) 0.0430(7) Uani 1 1 d . . . . .
H71 H 0.843279 0.763205 0.483818 0.052 Uiso 1 1 calc R U . . .
C72 C 0.9941(2) 0.7725(2) 0.46493(15) 0.0374(6) Uani 1 1 d . . . . .
H72 H 0.987483 0.806710 0.422310 0.045 Uiso 1 1 calc R U . . .
C73 C 1.1828(2) 0.7779(2) 0.44970(19) 0.0462(7) Uani 1 1 d . . . . .
H73A H 1.232981 0.731130 0.450688 0.055 Uiso 1 1 calc R U . . .
H73B H 1.211032 0.829642 0.473092 0.055 Uiso 1 1 calc R U . . .
H73C H 1.164928 0.791390 0.399306 0.055 Uiso 1 1 calc R U . . .
C74 C 0.3254(2) 0.6082(2) -0.07777(15) 0.0379(6) Uani 1 1 d . . . . .
C75 C 0.4081(2) 0.6053(2) -0.03121(17) 0.0456(7) Uani 1 1 d . . . . .
H75 H 0.435994 0.657650 -0.012685 0.055 Uiso 1 1 calc R U . . .
C76 C 0.4502(3) 0.5257(3) -0.0116(2) 0.0577(9) Uani 1 1 d . . . . .
H76 H 0.506609 0.523804 0.020490 0.069 Uiso 1 1 calc R U . . .
C77 C 0.4096(3) 0.4493(2) -0.0389(2) 0.0583(10) Uani 1 1 d . . . . .
H77 H 0.438208 0.394893 -0.025923 0.070 Uiso 1 1 calc R U . . .
C78 C 0.3274(3) 0.4532(3) -0.0851(2) 0.0575(9) Uani 1 1 d . . . . .
H78 H 0.298877 0.401051 -0.103611 0.069 Uiso 1 1 calc R U . . .
C79 C 0.2863(3) 0.5317(3) -0.10449(17) 0.0503(8) Uani 1 1 d . . . . .
H79 H 0.230165 0.533242 -0.136809 0.060 Uiso 1 1 calc R U . . .
C80 C 0.2775(2) 0.6932(3) -0.09919(17) 0.0487(8) Uani 1 1 d . . . . .
H80A H 0.211098 0.698262 -0.076412 0.058 Uiso 1 1 calc R U . . .
H80B H 0.269571 0.695496 -0.152024 0.058 Uiso 1 1 calc R U . . .
H80C H 0.320636 0.741265 -0.083058 0.058 Uiso 1 1 calc R U . . .
C81 C -0.0165(3) 0.4580(3) -0.02926(18) 0.0562(9) Uani 1 1 d . . . . .
C82 C 0.0362(4) 0.3819(3) -0.0150(2) 0.0734(12) Uani 1 1 d . . . . .
H82 H 0.013814 0.329343 -0.036667 0.088 Uiso 1 1 calc R U . . .
C83 C 0.1209(4) 0.3804(4) 0.0302(3) 0.0884(18) Uani 1 1 d . . . . .
H83 H 0.153912 0.327034 0.040559 0.106 Uiso 1 1 calc R U . . .
C84 C 0.1560(4) 0.4555(5) 0.0595(3) 0.0855(16) Uani 1 1 d . . . . .
H84 H 0.214681 0.454652 0.089418 0.103 Uiso 1 1 calc R U . . .
C85 C 0.1074(3) 0.5329(4) 0.0460(2) 0.0722(12) Uani 1 1 d . . . . .
H85 H 0.132721 0.585207 0.066389 0.087 Uiso 1 1 calc R U . . .
C86 C 0.0231(3) 0.5343(3) 0.0037(2) 0.0644(11) Uani 1 1 d . . . . .
H86 H -0.010516 0.587997 -0.004158 0.077 Uiso 1 1 calc R U . . .
C87 C -0.1077(4) 0.4648(5) -0.0752(3) 0.0921(17) Uani 1 1 d . . . . .
H87A H -0.165228 0.439109 -0.049792 0.111 Uiso 1 1 calc R U . . .
H87B H -0.096777 0.433696 -0.120819 0.111 Uiso 1 1 calc R U . . .
H87C H -0.121781 0.525997 -0.085443 0.111 Uiso 1 1 calc R U . . .
C88 C 1.4155(2) 0.5045(2) 0.39184(17) 0.0427(7) Uani 1 1 d . . . . .
C89 C 1.3752(2) 0.4214(2) 0.38452(17) 0.0457(7) Uani 1 1 d . . . . .
H89 H 1.409918 0.379870 0.355872 0.055 Uiso 1 1 calc R U . . .
C90 C 1.2868(2) 0.3979(3) 0.41761(17) 0.0491(8) Uani 1 1 d . . . . .
H90 H 1.259818 0.341373 0.410283 0.059 Uiso 1 1 calc R U . . .
C91 C 1.2376(2) 0.4555(3) 0.46100(17) 0.0505(8) Uani 1 1 d . . . . .
H91 H 1.177182 0.438677 0.484697 0.061 Uiso 1 1 calc R U . . .
C92 C 1.2752(3) 0.5380(3) 0.47050(16) 0.0563(10) Uani 1 1 d . . . . .
H92 H 1.240362 0.578004 0.500542 0.068 Uiso 1 1 calc R U . . .
C93 C 1.3652(3) 0.5638(2) 0.43596(17) 0.0495(8) Uani 1 1 d . . . . .
H93 H 1.391155 0.620730 0.442668 0.059 Uiso 1 1 calc R U . . .
C94 C 1.5089(3) 0.5296(3) 0.3532(2) 0.0622(10) Uani 1 1 d . . . . .
H94A H 1.510593 0.500744 0.305905 0.075 Uiso 1 1 calc R U . . .
H94B H 1.567961 0.512053 0.381963 0.075 Uiso 1 1 calc R U . . .
H94C H 1.509886 0.592671 0.346278 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
C25 N1 C3 122.3(2) . . ?
C25 N1 C8 119.2(2) . . ?
C3 N1 C8 117.4(2) . . ?
C7 N2 C12 121.1(2) . . ?
C7 N2 C17 120.5(2) . . ?
C12 N2 C17 118.4(2) . . ?
C16 N3 C23 122.1(2) . . ?
C16 N3 C26 119.3(2) . . ?
C23 N3 C26 117.9(2) . . ?
C52 N4 C30 121.9(2) . . ?
C52 N4 C35 120.7(2) . . ?
C30 N4 C35 117.1(2) . . ?
C34 N5 C39 121.3(2) . . ?
C34 N5 C44 120.2(2) . . ?
C39 N5 C44 117.67(19) . . ?
C43 N6 C48 123.7(2) . . ?
C43 N6 C53 120.0(2) . . ?
C48 N6 C53 116.3(2) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 C7 119.6(2) . . ?
C6 C1 C7 120.3(2) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 N1 120.3(2) . . ?
C2 C3 N1 119.8(2) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 C55 119.8(2) . . ?
C4 C5 C55 120.4(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 N2 123.2(2) . . ?
O1 C7 C1 121.5(2) . . ?
N2 C7 C1 115.2(2) . . ?
N1 C8 C9 112.7(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 C16 120.2(2) . . ?
C15 C10 C16 119.5(2) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 N2 119.3(2) . . ?
C13 C12 N2 119.7(3) . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C59 118.3(2) . . ?
C13 C14 C59 122.1(2) . . ?
C10 C15 C14 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O2 C16 N3 121.8(3) . . ?
O2 C16 C10 120.4(3) . . ?
N3 C16 C10 117.7(2) . . ?
C18 C17 N2 111.3(3) . . ?
C18 C17 H17A 109.4 . . ?
N2 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N2 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 C25 118.4(2) . . ?
C20 C19 C25 121.7(2) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 C63 121.7(2) . . ?
C22 C21 C63 118.3(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 N3 119.5(2) . . ?
C24 C23 N3 120.0(2) . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O3 C25 N1 122.7(2) . . ?
O3 C25 C19 120.2(2) . . ?
N1 C25 C19 116.9(2) . . ?
N3 C26 C27 113.1(2) . . ?
N3 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
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 . . ?
C33 C28 C29 120.0(2) . . ?
C33 C28 C34 122.5(2) . . ?
C29 C28 C34 117.4(2) . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 N4 119.9(2) . . ?
C31 C30 N4 119.3(2) . . ?
C30 C31 C32 119.3(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 C58 120.0(2) . . ?
C33 C32 C58 120.0(2) . . ?
C28 C33 C32 119.7(2) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O4 C34 N5 122.9(2) . . ?
O4 C34 C28 120.8(2) . . ?
N5 C34 C28 116.2(2) . . ?
N4 C35 C36 113.2(2) . . ?
N4 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N4 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.2(2) . . ?
C42 C37 C43 120.1(2) . . ?
C38 C37 C43 119.6(2) . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 N5 120.5(2) . . ?
C40 C39 N5 118.9(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.3(2) . . ?
C42 C41 C66 120.9(2) . . ?
C40 C41 C66 119.6(2) . . ?
C37 C42 C41 120.3(2) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
O5 C43 N6 123.6(3) . . ?
O5 C43 C37 119.6(3) . . ?
N6 C43 C37 116.8(2) . . ?
N5 C44 C45 112.5(2) . . ?
N5 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
N5 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.4(2) . . ?
C47 C46 C52 121.3(2) . . ?
C51 C46 C52 119.2(2) . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 121.2(2) . . ?
C47 C48 N6 119.6(2) . . ?
C49 C48 N6 119.2(2) . . ?
C48 C49 C50 118.8(2) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 C62 118.3(2) . . ?
C49 C50 C62 121.7(2) . . ?
C50 C51 C46 120.6(2) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
O6 C52 N4 122.9(3) . . ?
O6 C52 C46 120.9(3) . . ?
N4 C52 C46 116.2(2) . . ?
N6 C53 C54 112.4(2) . . ?
N6 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
N6 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
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 C5 173.2(3) . . ?
C55 C56 C57 176.9(3) . . ?
C58 C57 C56 177.2(3) . . ?
C57 C58 C32 179.3(3) . . ?
C60 C59 C14 175.3(3) . . ?
C59 C60 C61 177.8(3) . . ?
C62 C61 C60 175.8(3) . . ?
C61 C62 C50 172.3(3) . . ?
C64 C63 C21 173.0(3) . . ?
C63 C64 C65 175.5(3) . . ?
C66 C65 C64 174.7(3) . . ?
C65 C66 C41 173.9(3) . . ?
C68 C67 C72 118.0(3) . . ?
C68 C67 C73 121.0(3) . . ?
C72 C67 C73 121.0(3) . . ?
C67 C68 C69 120.7(3) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 119.8(3) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 119.8(3) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C67 121.4(3) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
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 119.1(3) . . ?
C79 C74 C80 119.6(3) . . ?
C75 C74 C80 121.3(3) . . ?
C74 C75 C76 120.1(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C78 C77 C76 119.3(3) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C74 120.9(3) . . ?
C78 C79 H79 119.5 . . ?
C74 C79 H79 119.5 . . ?
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 115.7(4) . . ?
C82 C81 C87 125.3(5) . . ?
C86 C81 C87 119.0(5) . . ?
C81 C82 C83 122.0(5) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C84 C83 C82 119.7(5) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 120.5(5) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 120.0(5) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 122.1(5) . . ?
C85 C86 H86 119.0 . . ?
C81 C86 H86 119.0 . . ?
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 . . ?
C89 C88 C93 118.3(3) . . ?
C89 C88 C94 120.9(3) . . ?
C93 C88 C94 120.8(3) . . ?
C90 C89 C88 121.8(3) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C91 C90 C89 120.1(4) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.1(3) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 C93 120.5(3) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 H92 119.7 . . ?
C88 C93 C92 119.1(3) . . ?
C88 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 C7 1.227(3) . ?
O2 C16 1.230(3) . ?
O3 C25 1.222(3) . ?
O4 C34 1.228(3) . ?
O5 C43 1.220(3) . ?
O6 C52 1.219(4) . ?
N1 C25 1.363(3) . ?
N1 C3 1.436(3) . ?
N1 C8 1.473(3) . ?
N2 C7 1.364(4) . ?
N2 C12 1.439(3) . ?
N2 C17 1.477(4) . ?
N3 C16 1.360(4) . ?
N3 C23 1.443(3) . ?
N3 C26 1.474(3) . ?
N4 C52 1.347(4) . ?
N4 C30 1.443(3) . ?
N4 C35 1.475(3) . ?
N5 C34 1.357(3) . ?
N5 C39 1.438(3) . ?
N5 C44 1.476(3) . ?
N6 C43 1.343(4) . ?
N6 C48 1.444(3) . ?
N6 C53 1.479(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.393(3) . ?
C1 C7 1.507(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.404(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 C55 1.436(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(4) . ?
C10 C15 1.390(3) . ?
C10 C16 1.505(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C59 1.432(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.469(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.392(4) . ?
C19 C20 1.394(3) . ?
C19 C25 1.502(3) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C21 C63 1.432(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.515(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.389(3) . ?
C28 C29 1.389(4) . ?
C28 C34 1.505(3) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(4) . ?
C32 C58 1.429(3) . ?
C33 H33 0.9500 . ?
C35 C36 1.512(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.387(4) . ?
C37 C38 1.398(4) . ?
C37 C43 1.512(4) . ?
C38 C39 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C40 C41 1.400(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(4) . ?
C41 C66 1.429(3) . ?
C42 H42 0.9500 . ?
C44 C45 1.521(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.390(4) . ?
C46 C51 1.392(4) . ?
C46 C52 1.509(4) . ?
C47 C48 1.382(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(4) . ?
C49 C50 1.404(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 C62 1.440(3) . ?
C51 H51 0.9500 . ?
C53 C54 1.508(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.205(4) . ?
C56 C57 1.374(4) . ?
C57 C58 1.205(4) . ?
C59 C60 1.204(4) . ?
C60 C61 1.379(4) . ?
C61 C62 1.197(4) . ?
C63 C64 1.203(4) . ?
C64 C65 1.370(3) . ?
C65 C66 1.206(4) . ?
C67 C68 1.392(4) . ?
C67 C72 1.394(4) . ?
C67 C73 1.498(4) . ?
C68 C69 1.395(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.378(5) . ?
C74 C75 1.388(4) . ?
C74 C80 1.507(5) . ?
C75 C76 1.394(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.387(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.373(5) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.388(6) . ?
C81 C86 1.423(6) . ?
C81 C87 1.474(6) . ?
C82 C83 1.394(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.357(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.377(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.358(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.394(5) . ?
C88 C93 1.396(4) . ?
C88 C94 1.483(5) . ?
C89 C90 1.373(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.364(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.377(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.412(6) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C6 C1 C2 C3 0.5(4) . . . . ?
C7 C1 C2 C3 179.0(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 N1 178.6(2) . . . . ?
C25 N1 C3 C4 -57.5(3) . . . . ?
C8 N1 C3 C4 110.7(3) . . . . ?
C25 N1 C3 C2 123.6(3) . . . . ?
C8 N1 C3 C2 -68.1(3) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
N1 C3 C4 C5 179.7(2) . . . . ?
C3 C4 C5 C6 2.9(4) . . . . ?
C3 C4 C5 C55 -172.8(2) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C55 C5 C6 C1 173.1(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C7 C1 C6 C5 -177.5(2) . . . . ?
C12 N2 C7 O1 172.5(2) . . . . ?
C17 N2 C7 O1 -7.3(4) . . . . ?
C12 N2 C7 C1 -10.6(4) . . . . ?
C17 N2 C7 C1 169.5(3) . . . . ?
C2 C1 C7 O1 89.6(3) . . . . ?
C6 C1 C7 O1 -91.9(3) . . . . ?
C2 C1 C7 N2 -87.2(3) . . . . ?
C6 C1 C7 N2 91.2(3) . . . . ?
C25 N1 C8 C9 85.5(3) . . . . ?
C3 N1 C8 C9 -83.2(3) . . . . ?
C15 C10 C11 C12 -0.7(4) . . . . ?
C16 C10 C11 C12 -176.3(2) . . . . ?
C10 C11 C12 C13 3.4(4) . . . . ?
C10 C11 C12 N2 -175.4(2) . . . . ?
C7 N2 C12 C11 104.0(3) . . . . ?
C17 N2 C12 C11 -76.2(3) . . . . ?
C7 N2 C12 C13 -74.8(3) . . . . ?
C17 N2 C12 C13 105.0(3) . . . . ?
C11 C12 C13 C14 -3.5(4) . . . . ?
N2 C12 C13 C14 175.2(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C12 C13 C14 C59 -178.3(2) . . . . ?
C11 C10 C15 C14 -1.8(4) . . . . ?
C16 C10 C15 C14 173.9(2) . . . . ?
C13 C14 C15 C10 1.6(4) . . . . ?
C59 C14 C15 C10 -179.0(2) . . . . ?
C23 N3 C16 O2 -167.5(2) . . . . ?
C26 N3 C16 O2 2.6(4) . . . . ?
C23 N3 C16 C10 16.2(3) . . . . ?
C26 N3 C16 C10 -173.7(2) . . . . ?
C11 C10 C16 O2 63.1(4) . . . . ?
C15 C10 C16 O2 -112.6(3) . . . . ?
C11 C10 C16 N3 -120.6(3) . . . . ?
C15 C10 C16 N3 63.8(3) . . . . ?
C7 N2 C17 C18 93.6(4) . . . . ?
C12 N2 C17 C18 -86.2(4) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C25 C19 C20 C21 176.4(2) . . . . ?
C19 C20 C21 C22 -3.9(4) . . . . ?
C19 C20 C21 C63 171.9(2) . . . . ?
C20 C21 C22 C23 3.3(4) . . . . ?
C63 C21 C22 C23 -172.6(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C21 C22 C23 N3 -178.4(2) . . . . ?
C16 N3 C23 C22 -108.6(3) . . . . ?
C26 N3 C23 C22 81.1(3) . . . . ?
C16 N3 C23 C24 73.3(3) . . . . ?
C26 N3 C23 C24 -96.9(3) . . . . ?
C22 C23 C24 C19 -2.0(4) . . . . ?
N3 C23 C24 C19 176.1(2) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C25 C19 C24 C23 -173.6(2) . . . . ?
C3 N1 C25 O3 163.5(2) . . . . ?
C8 N1 C25 O3 -4.5(4) . . . . ?
C3 N1 C25 C19 -21.4(3) . . . . ?
C8 N1 C25 C19 170.6(2) . . . . ?
C24 C19 C25 O3 100.6(3) . . . . ?
C20 C19 C25 O3 -74.3(3) . . . . ?
C24 C19 C25 N1 -74.6(3) . . . . ?
C20 C19 C25 N1 110.5(3) . . . . ?
C16 N3 C26 C27 -83.8(3) . . . . ?
C23 N3 C26 C27 86.7(3) . . . . ?
C33 C28 C29 C30 2.7(3) . . . . ?
C34 C28 C29 C30 -174.5(2) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C28 C29 C30 N4 177.6(2) . . . . ?
C52 N4 C30 C29 102.2(3) . . . . ?
C35 N4 C30 C29 -82.7(3) . . . . ?
C52 N4 C30 C31 -79.2(3) . . . . ?
C35 N4 C30 C31 95.8(3) . . . . ?
C29 C30 C31 C32 -2.0(3) . . . . ?
N4 C30 C31 C32 179.5(2) . . . . ?
C30 C31 C32 C33 3.2(3) . . . . ?
C30 C31 C32 C58 -178.2(2) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C34 C28 C33 C32 175.5(2) . . . . ?
C31 C32 C33 C28 -1.4(3) . . . . ?
C58 C32 C33 C28 179.9(2) . . . . ?
C39 N5 C34 O4 168.4(2) . . . . ?
C44 N5 C34 O4 -1.2(3) . . . . ?
C39 N5 C34 C28 -16.1(3) . . . . ?
C44 N5 C34 C28 174.4(2) . . . . ?
C33 C28 C34 O4 -88.8(3) . . . . ?
C29 C28 C34 O4 88.3(3) . . . . ?
C33 C28 C34 N5 95.5(3) . . . . ?
C29 C28 C34 N5 -87.4(3) . . . . ?
C52 N4 C35 C36 -121.0(3) . . . . ?
C30 N4 C35 C36 63.9(3) . . . . ?
C42 C37 C38 C39 1.1(4) . . . . ?
C43 C37 C38 C39 -176.3(2) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C37 C38 C39 N5 -179.1(2) . . . . ?
C34 N5 C39 C38 108.0(3) . . . . ?
C44 N5 C39 C38 -82.2(3) . . . . ?
C34 N5 C39 C40 -71.2(3) . . . . ?
C44 N5 C39 C40 98.7(3) . . . . ?
C38 C39 C40 C41 -2.0(4) . . . . ?
N5 C39 C40 C41 177.2(2) . . . . ?
C39 C40 C41 C42 2.8(4) . . . . ?
C39 C40 C41 C66 -173.2(2) . . . . ?
C38 C37 C42 C41 -0.3(4) . . . . ?
C43 C37 C42 C41 177.2(2) . . . . ?
C40 C41 C42 C37 -1.6(4) . . . . ?
C66 C41 C42 C37 174.3(2) . . . . ?
C48 N6 C43 O5 175.3(3) . . . . ?
C53 N6 C43 O5 -6.9(4) . . . . ?
C48 N6 C43 C37 -5.9(4) . . . . ?
C53 N6 C43 C37 172.0(2) . . . . ?
C42 C37 C43 O5 -89.7(3) . . . . ?
C38 C37 C43 O5 87.8(3) . . . . ?
C42 C37 C43 N6 91.4(3) . . . . ?
C38 C37 C43 N6 -91.1(3) . . . . ?
C34 N5 C44 C45 90.5(3) . . . . ?
C39 N5 C44 C45 -79.5(3) . . . . ?
C51 C46 C47 C48 0.5(4) . . . . ?
C52 C46 C47 C48 -178.5(2) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C46 C47 C48 N6 177.9(2) . . . . ?
C43 N6 C48 C47 100.2(3) . . . . ?
C53 N6 C48 C47 -77.7(3) . . . . ?
C43 N6 C48 C49 -81.9(3) . . . . ?
C53 N6 C48 C49 100.3(3) . . . . ?
C47 C48 C49 C50 -1.7(4) . . . . ?
N6 C48 C49 C50 -179.6(2) . . . . ?
C48 C49 C50 C51 2.8(4) . . . . ?
C48 C49 C50 C62 -173.8(3) . . . . ?
C49 C50 C51 C46 -2.4(4) . . . . ?
C62 C50 C51 C46 174.3(3) . . . . ?
C47 C46 C51 C50 0.7(4) . . . . ?
C52 C46 C51 C50 179.7(2) . . . . ?
C30 N4 C52 O6 174.2(3) . . . . ?
C35 N4 C52 O6 -0.7(5) . . . . ?
C30 N4 C52 C46 -5.2(4) . . . . ?
C35 N4 C52 C46 180.0(2) . . . . ?
C47 C46 C52 O6 86.6(4) . . . . ?
C51 C46 C52 O6 -92.4(4) . . . . ?
C47 C46 C52 N4 -94.1(3) . . . . ?
C51 C46 C52 N4 86.9(3) . . . . ?
C43 N6 C53 C54 119.1(3) . . . . ?
C48 N6 C53 C54 -63.0(4) . . . . ?
C72 C67 C68 C69 0.9(4) . . . . ?
C73 C67 C68 C69 -179.7(3) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C68 C69 C70 C71 -0.6(5) . . . . ?
C69 C70 C71 C72 0.9(5) . . . . ?
C70 C71 C72 C67 -0.3(4) . . . . ?
C68 C67 C72 C71 -0.6(4) . . . . ?
C73 C67 C72 C71 -180.0(3) . . . . ?
C79 C74 C75 C76 -0.4(5) . . . . ?
C80 C74 C75 C76 179.2(3) . . . . ?
C74 C75 C76 C77 0.3(5) . . . . ?
C75 C76 C77 C78 -0.3(5) . . . . ?
C76 C77 C78 C79 0.6(5) . . . . ?
C77 C78 C79 C74 -0.8(5) . . . . ?
C75 C74 C79 C78 0.7(5) . . . . ?
C80 C74 C79 C78 -179.0(3) . . . . ?
C86 C81 C82 C83 1.5(5) . . . . ?
C87 C81 C82 C83 -178.7(4) . . . . ?
C81 C82 C83 C84 -2.5(6) . . . . ?
C82 C83 C84 C85 1.4(7) . . . . ?
C83 C84 C85 C86 0.5(7) . . . . ?
C84 C85 C86 C81 -1.4(6) . . . . ?
C82 C81 C86 C85 0.4(5) . . . . ?
C87 C81 C86 C85 -179.3(4) . . . . ?
C93 C88 C89 C90 2.0(5) . . . . ?
C94 C88 C89 C90 -177.5(3) . . . . ?
C88 C89 C90 C91 -2.2(5) . . . . ?
C89 C90 C91 C92 1.4(5) . . . . ?
C90 C91 C92 C93 -0.4(5) . . . . ?
C89 C88 C93 C92 -0.9(5) . . . . ?
C94 C88 C93 C92 178.5(3) . . . . ?
C91 C92 C93 C88 0.1(5) . . . . ?
