#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/08/7120883.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_7120883
loop_
_publ_author_name
'Su, Pei-Mei'
'Chang, Kai-Chi'
'Yang, Cheng-Jhang'
'Liu, Yi-Chieh'
'Chung, Wen-Sheng'
_publ_section_title
;
 Light-driven nanofiber and nanoring morphological transformations in
 organogels based on an azobenzene-bridged biscalix[4]arene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07172H
_journal_year                    2017
_chemical_compound_source        'nonnatural compound'
_chemical_formula_moiety         'C106 H124 N8 O8'
_chemical_formula_sum            'C106 H124 N8 O8'
_chemical_formula_weight         1638.12
_chemical_melting_point          205.5(5)
_chemical_name_systematic
'diphenylazobridged bistriazolylbiscalix[4]arene'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-09-11 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.445(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.5263(18)
_cell_length_b                   14.3181(3)
_cell_length_c                   26.3568(11)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.2970
_cell_measurement_theta_min      3.6230
_cell_volume                     12916.0(10)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELX
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23477
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.986
_diffrn_reflns_theta_min         3.579
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_F_000             3520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate/n-hexane (v/v = 1:4)'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         11734
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8605
_reflns_number_total             11734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc07172h2.cif
_cod_data_source_block           ic16786_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '205-206' was changed to '205.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120883
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.04184(6) 0.13777(13) 0.14055(8) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.10296(7) -0.01834(16) 0.16341(9) 0.0522(5) Uani 1 1 d D . . . .
H2 H 0.1007(14) -0.037(3) 0.1905(12) 0.078 Uiso 1 1 d D U . . .
O3 O 0.10225(7) -0.03945(16) 0.26299(9) 0.0544(5) Uani 1 1 d D . . . .
H3 H 0.0851(9) -0.001(3) 0.2607(13) 0.082 Uiso 1 1 d D U . . .
O4 O 0.05305(7) 0.10294(15) 0.24640(9) 0.0521(5) Uani 1 1 d D . . . .
H4 H 0.0449(14) 0.116(3) 0.2151(9) 0.078 Uiso 1 1 d D U . . .
N1 N 0.01447(9) -0.47445(19) 0.00923(12) 0.0532(6) Uani 1 1 d . . . . .
N2 N -0.01109(7) -0.10225(17) 0.05480(10) 0.0435(5) Uani 1 1 d . . . . .
N3 N -0.04736(8) -0.0663(2) 0.03764(13) 0.0602(7) Uani 1 1 d . . . . .
N4 N -0.04432(8) 0.0216(2) 0.05176(13) 0.0578(7) Uani 1 1 d . . . . .
C1 C 0.00566(10) -0.3809(2) 0.02023(13) 0.0482(7) Uani 1 1 d . . . . .
C2 C -0.03117(9) -0.3484(2) 0.01297(13) 0.0512(7) Uani 1 1 d . . . . .
H2A H -0.052980 -0.389044 -0.000711 0.061 Uiso 1 1 calc R U . . .
C3 C -0.03676(10) -0.2572(2) 0.02538(14) 0.0507(7) Uani 1 1 d . . . . .
H3A H -0.062189 -0.235552 0.021488 0.061 Uiso 1 1 calc R U . . .
C4 C -0.00502(9) -0.1972(2) 0.04357(11) 0.0443(6) Uani 1 1 d . . . . .
C5 C 0.03244(10) -0.2289(2) 0.05060(16) 0.0580(8) Uani 1 1 d . . . . .
H5A H 0.054187 -0.187857 0.063108 0.070 Uiso 1 1 calc R U . . .
C6 C 0.03742(10) -0.3204(2) 0.03917(16) 0.0594(8) Uani 1 1 d . . . . .
H6A H 0.062925 -0.342877 0.044231 0.071 Uiso 1 1 calc R U . . .
C7 C 0.01502(10) -0.0355(2) 0.07965(14) 0.0529(7) Uani 1 1 d . . . . .
H7A H 0.042599 -0.041625 0.095370 0.063 Uiso 1 1 calc R U . . .
C8 C -0.00660(9) 0.0423(2) 0.07735(12) 0.0452(6) Uani 1 1 d . . . . .
C9 C 0.00552(10) 0.1405(2) 0.09548(13) 0.0514(7) Uani 1 1 d . . . . .
H9A H 0.008808 0.176762 0.065376 0.062 Uiso 1 1 calc R U . . .
H9B H -0.014835 0.171219 0.106441 0.062 Uiso 1 1 calc R U . . .
C10 C 0.06506(8) 0.21689(19) 0.14293(11) 0.0404(6) Uani 1 1 d . . . . .
C11 C 0.06013(8) 0.2941(2) 0.17158(11) 0.0406(6) Uani 1 1 d . . . . .
C12 C 0.08252(10) 0.3739(2) 0.17211(12) 0.0470(7) Uani 1 1 d . . . . .
H12A H 0.079430 0.427574 0.191395 0.056 Uiso 1 1 calc R U . . .
C13 C 0.10889(10) 0.3765(2) 0.14541(12) 0.0478(7) Uani 1 1 d . . . . .
C14 C 0.11393(9) 0.2961(2) 0.11886(12) 0.0475(7) Uani 1 1 d . . . . .
H14A H 0.132561 0.296646 0.101159 0.057 Uiso 1 1 calc R U . . .
C15 C 0.09254(9) 0.2147(2) 0.11739(11) 0.0419(6) Uani 1 1 d . . . . .
C16 C 0.10217(10) 0.1266(2) 0.09190(12) 0.0472(7) Uani 1 1 d . . . . .
H16A H 0.080538 0.081167 0.084784 0.057 Uiso 1 1 calc R U . . .
H16B H 0.104997 0.142557 0.056897 0.057 Uiso 1 1 calc R U . . .
C17 C 0.13952(9) 0.0835(2) 0.12907(11) 0.0446(6) Uani 1 1 d . . . . .
C18 C 0.17549(10) 0.1126(2) 0.12839(13) 0.0498(7) Uani 1 1 d . . . . .
H18A H 0.176014 0.155609 0.101200 0.060 Uiso 1 1 calc R U . . .
C19 C 0.21075(10) 0.0823(2) 0.16532(13) 0.0531(7) Uani 1 1 d . . . . .
C20 C 0.20872(10) 0.0167(2) 0.20413(13) 0.0510(7) Uani 1 1 d . . . . .
H20A H 0.232346 -0.005699 0.230036 0.061 Uiso 1 1 calc R U . . .
C21 C 0.17345(9) -0.0162(2) 0.20586(12) 0.0455(6) Uani 1 1 d . . . . .
C22 C 0.13885(9) 0.0154(2) 0.16715(12) 0.0436(6) Uani 1 1 d . . . . .
C23 C 0.17349(10) -0.0870(2) 0.24919(12) 0.0488(7) Uani 1 1 d . . . . .
H23A H 0.150803 -0.129273 0.234126 0.059 Uiso 1 1 calc R U . . .
H23B H 0.197477 -0.125421 0.258514 0.059 Uiso 1 1 calc R U . . .
C24 C 0.17164(10) -0.0421(2) 0.30068(12) 0.0480(7) Uani 1 1 d . . . . .
C25 C 0.20542(10) -0.0249(2) 0.34449(13) 0.0526(7) Uani 1 1 d . . . . .
H25A H 0.229802 -0.043068 0.342176 0.063 Uiso 1 1 calc R U . . .
C26 C 0.20510(11) 0.0179(3) 0.39174(13) 0.0573(8) Uani 1 1 d . . . . .
C27 C 0.16872(11) 0.0454(2) 0.39339(13) 0.0569(8) Uani 1 1 d . . . . .
H27A H 0.167822 0.076030 0.424916 0.068 Uiso 1 1 calc R U . . .
C28 C 0.13408(10) 0.0299(2) 0.35103(13) 0.0497(7) Uani 1 1 d . . . . .
C29 C 0.13572(10) -0.0153(2) 0.30519(12) 0.0467(7) Uani 1 1 d D . . . .
C30 C 0.09499(11) 0.0591(3) 0.35527(13) 0.0558(8) Uani 1 1 d . . . . .
H30A H 0.074430 0.015582 0.333568 0.067 Uiso 1 1 calc R U . . .
H30B H 0.096705 0.053808 0.393481 0.067 Uiso 1 1 calc R U . . .
C31 C 0.08319(10) 0.1578(2) 0.33593(13) 0.0508(7) Uani 1 1 d . . . . .
C32 C 0.09194(10) 0.2321(3) 0.37249(13) 0.0551(8) Uani 1 1 d . . . . .
H32A H 0.104936 0.219313 0.409859 0.066 Uiso 1 1 calc R U . . .
C33 C 0.08242(10) 0.3241(3) 0.35642(14) 0.0556(8) Uani 1 1 d . . . . .
C34 C 0.06365(10) 0.3408(2) 0.30181(13) 0.0499(7) Uani 1 1 d . . . . .
H34A H 0.057353 0.403375 0.290030 0.060 Uiso 1 1 calc R U . . .
C35 C 0.05357(9) 0.2697(2) 0.26331(12) 0.0460(6) Uani 1 1 d . . . . .
C36 C 0.06322(9) 0.1779(2) 0.28141(12) 0.0467(7) Uani 1 1 d . . . . .
C37 C 0.03265(9) 0.2929(2) 0.20395(12) 0.0451(6) Uani 1 1 d . . . . .
H37A H 0.020047 0.354831 0.201128 0.054 Uiso 1 1 calc R U . . .
H37B H 0.011834 0.246135 0.187945 0.054 Uiso 1 1 calc R U . . .
C38 C 0.13405(11) 0.4629(2) 0.14573(15) 0.0569(8) Uani 1 1 d . . . . .
C39 C 0.12455(15) 0.5446(3) 0.1756(2) 0.0765(11) Uani 1 1 d . . . . .
H39A H 0.129131 0.526666 0.213189 0.115 Uiso 1 1 calc R U . . .
H39B H 0.141294 0.597745 0.174960 0.115 Uiso 1 1 calc R U . . .
H39C H 0.097088 0.562205 0.157895 0.115 Uiso 1 1 calc R U . . .
C40 C 0.12652(12) 0.4936(2) 0.08706(17) 0.0649(9) Uani 1 1 d . . . . .
H40A H 0.132473 0.441786 0.066900 0.097 Uiso 1 1 calc R U . . .
H40B H 0.099049 0.511510 0.069912 0.097 Uiso 1 1 calc R U . . .
H40C H 0.143255 0.547049 0.086976 0.097 Uiso 1 1 calc R U . . .
C41 C 0.17769(12) 0.4365(3) 0.17333(17) 0.0683(10) Uani 1 1 d . . . . .
H41A H 0.183970 0.383721 0.154173 0.103 Uiso 1 1 calc R U . . .
H41B H 0.194054 0.490157 0.172169 0.103 Uiso 1 1 calc R U . . .
H41C H 0.182642 0.419088 0.211103 0.103 Uiso 1 1 calc R U . . .
C42 C 0.24963(12) 0.1167(3) 0.16194(17) 0.0668(9) Uani 0.652(7) 1 d D . P A 1
C43 C 0.2481(2) 0.2228(5) 0.1516(5) 0.091(2) Uani 0.652(7) 1 d D . P A 1
H43A H 0.225081 0.237765 0.119874 0.137 Uiso 0.652(7) 1 calc R U P A 1
H43B H 0.246522 0.255842 0.183311 0.137 Uiso 0.652(7) 1 calc R U P A 1
H43C H 0.271762 0.242350 0.144945 0.137 Uiso 0.652(7) 1 calc R U P A 1
C44 C 0.2537(3) 0.0709(7) 0.1102(4) 0.102(3) Uani 0.652(7) 1 d D . P A 1
H44A H 0.230971 0.087518 0.078410 0.154 Uiso 0.652(7) 1 calc R U P A 1
H44B H 0.277540 0.093536 0.105331 0.154 Uiso 0.652(7) 1 calc R U P A 1
H44C H 0.255001 0.002809 0.114443 0.154 Uiso 0.652(7) 1 calc R U P A 1
C45 C 0.2838(2) 0.0913(9) 0.2092(4) 0.121(5) Uani 0.652(7) 1 d D . P A 1
H45A H 0.307527 0.115229 0.204526 0.181 Uiso 0.652(7) 1 calc R U P A 1
H45B H 0.281183 0.118430 0.241907 0.181 Uiso 0.652(7) 1 calc R U P A 1
H45C H 0.285405 0.023112 0.212719 0.181 Uiso 0.652(7) 1 calc R U P A 1
C42' C 0.24963(12) 0.1167(3) 0.16194(17) 0.0668(9) Uani 0.348(7) 1 d D . P A 2
C43' C 0.2473(4) 0.1866(11) 0.1201(7) 0.081(4) Uani 0.348(7) 1 d D . P A 2
H43D H 0.273779 0.203199 0.121857 0.121 Uiso 0.348(7) 1 calc R U P A 2
H43E H 0.232709 0.160737 0.084355 0.121 Uiso 0.348(7) 1 calc R U P A 2
H43F H 0.234006 0.242546 0.126320 0.121 Uiso 0.348(7) 1 calc R U P A 2
C44' C 0.2747(3) 0.0308(8) 0.1557(5) 0.066(3) Uani 0.348(7) 1 d D . P A 2
H44D H 0.276206 -0.015700 0.183629 0.100 Uiso 0.348(7) 1 calc R U P A 2
H44E H 0.262442 0.002778 0.119813 0.100 Uiso 0.348(7) 1 calc R U P A 2
H44F H 0.301124 0.051920 0.159772 0.100 Uiso 0.348(7) 1 calc R U P A 2
C45' C 0.2734(4) 0.1655(10) 0.2187(5) 0.082(4) Uani 0.348(7) 1 d D . P A 2
H45D H 0.275874 0.121738 0.248278 0.123 Uiso 0.348(7) 1 calc R U P A 2
H45E H 0.299503 0.183016 0.219256 0.123 Uiso 0.348(7) 1 calc R U P A 2
H45F H 0.259440 0.221498 0.223167 0.123 Uiso 0.348(7) 1 calc R U P A 2
C46 C 0.24291(14) 0.0340(4) 0.44013(17) 0.0796(12) Uani 0.652(7) 1 d . . P A 1
C47 C 0.2781(2) 0.0053(15) 0.4303(4) 0.189(11) Uani 0.652(7) 1 d . . P A 1
H47A H 0.300974 0.017493 0.462671 0.284 Uiso 0.652(7) 1 calc R U P A 1
H47B H 0.276569 -0.061532 0.421883 0.284 Uiso 0.652(7) 1 calc R U P A 1
H47C H 0.280289 0.040755 0.399690 0.284 Uiso 0.652(7) 1 calc R U P A 1
C48 C 0.2389(3) -0.0285(8) 0.4878(3) 0.107(3) Uani 0.652(7) 1 d . . P A 1
H48A H 0.215348 -0.010247 0.495033 0.161 Uiso 0.652(7) 1 calc R U P A 1
H48B H 0.237002 -0.094427 0.477147 0.161 Uiso 0.652(7) 1 calc R U P A 1
H48C H 0.261895 -0.019388 0.520504 0.161 Uiso 0.652(7) 1 calc R U P A 1
C49 C 0.2439(3) 0.1361(8) 0.4606(4) 0.099(3) Uani 0.652(7) 1 d . . P A 1
H49A H 0.219314 0.150005 0.466241 0.148 Uiso 0.652(7) 1 calc R U P A 1
H49B H 0.265754 0.143440 0.494828 0.148 Uiso 0.652(7) 1 calc R U P A 1
H49C H 0.247170 0.179105 0.433592 0.148 Uiso 0.652(7) 1 calc R U P A 1
C46' C 0.24291(14) 0.0340(4) 0.44013(17) 0.0796(12) Uani 0.348(7) 1 d . U P A 2
C47' C 0.2732(5) 0.0968(14) 0.4163(7) 0.092(4) Uani 0.348(7) 1 d . U P A 2
H47D H 0.276418 0.064039 0.385441 0.138 Uiso 0.348(7) 1 calc R U P A 2
H47E H 0.261867 0.158648 0.404629 0.138 Uiso 0.348(7) 1 calc R U P A 2
H47F H 0.298745 0.103865 0.445014 0.138 Uiso 0.348(7) 1 calc R U P A 2
C48' C 0.2635(5) -0.0590(12) 0.4593(6) 0.095(4) Uani 0.348(7) 1 d . U P A 2
H48D H 0.264606 -0.094437 0.428056 0.142 Uiso 0.348(7) 1 calc R U P A 2
H48E H 0.290167 -0.047292 0.484350 0.142 Uiso 0.348(7) 1 calc R U P A 2
H48F H 0.249131 -0.094876 0.477860 0.142 Uiso 0.348(7) 1 calc R U P A 2
C49' C 0.2406(5) 0.0891(13) 0.4849(6) 0.087(4) Uani 0.348(7) 1 d . U P A 2
H49D H 0.227222 0.148125 0.471219 0.130 Uiso 0.348(7) 1 calc R U P A 2
H49E H 0.225988 0.054444 0.503700 0.130 Uiso 0.348(7) 1 calc R U P A 2
H49F H 0.267024 0.102029 0.510191 0.130 Uiso 0.348(7) 1 calc R U P A 2
C50 C 0.09110(15) 0.4039(3) 0.39839(16) 0.0768(11) Uani 0.652(7) 1 d D . P A 1
C51 C 0.1163(4) 0.3672(7) 0.4560(3) 0.112(4) Uani 0.652(7) 1 d D . P A 1
H51A H 0.102324 0.316446 0.466415 0.168 Uiso 0.652(7) 1 calc R U P A 1
H51B H 0.141360 0.344039 0.455437 0.168 Uiso 0.652(7) 1 calc R U P A 1
H51C H 0.120868 0.418260 0.482299 0.168 Uiso 0.652(7) 1 calc R U P A 1
C52 C 0.0520(3) 0.4383(8) 0.3994(4) 0.110(3) Uani 0.652(7) 1 d D . P A 1
H52A H 0.038669 0.387386 0.410684 0.165 Uiso 0.652(7) 1 calc R U P A 1
H52B H 0.056293 0.490375 0.424939 0.165 Uiso 0.652(7) 1 calc R U P A 1
H52C H 0.035846 0.459504 0.363075 0.165 Uiso 0.652(7) 1 calc R U P A 1
C53 C 0.1115(4) 0.4815(7) 0.3811(4) 0.127(5) Uani 0.652(7) 1 d D . P A 1
H53A H 0.136664 0.459210 0.380515 0.190 Uiso 0.652(7) 1 calc R U P A 1
H53B H 0.095300 0.502651 0.344846 0.190 Uiso 0.652(7) 1 calc R U P A 1
H53C H 0.115747 0.533522 0.406711 0.190 Uiso 0.652(7) 1 calc R U P A 1
C50' C 0.09110(15) 0.4039(3) 0.39839(16) 0.0768(11) Uani 0.348(7) 1 d D U P A 2
C51' C 0.1301(5) 0.4060(14) 0.4370(8) 0.118(6) Uani 0.348(7) 1 d D U P A 2
H51D H 0.132746 0.458681 0.461778 0.177 Uiso 0.348(7) 1 calc R U P A 2
H51E H 0.135444 0.347546 0.457652 0.177 Uiso 0.348(7) 1 calc R U P A 2
H51F H 0.148661 0.413208 0.418009 0.177 Uiso 0.348(7) 1 calc R U P A 2
C52' C 0.0625(6) 0.3886(14) 0.4312(8) 0.111(5) Uani 0.348(7) 1 d D U P A 2
H52D H 0.035457 0.386814 0.406016 0.167 Uiso 0.348(7) 1 calc R U P A 2
H52E H 0.068841 0.329527 0.451140 0.167 Uiso 0.348(7) 1 calc R U P A 2
H52F H 0.065590 0.440217 0.456851 0.167 Uiso 0.348(7) 1 calc R U P A 2
C53' C 0.0795(7) 0.5044(10) 0.3719(7) 0.111(5) Uani 0.348(7) 1 d D U P A 2
H53D H 0.052816 0.502572 0.345477 0.166 Uiso 0.348(7) 1 calc R U P A 2
H53E H 0.080903 0.550068 0.400193 0.166 Uiso 0.348(7) 1 calc R U P A 2
H53F H 0.097616 0.522556 0.353582 0.166 Uiso 0.348(7) 1 calc R U P A 2
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C10 O1 C9 112.5(2) .
N1 N1 C1 114.3(4) 5_545
N3 N2 C7 109.8(3) .
N3 N2 C4 120.1(2) .
C7 N2 C4 130.0(3) .
N4 N3 N2 107.3(3) .
N3 N4 C8 109.1(3) .
C2 C1 C6 119.5(3) .
C2 C1 N1 124.6(3) .
C6 C1 N1 115.9(3) .
C1 C2 C3 120.5(3) .
C2 C3 C4 119.5(3) .
C3 C4 C5 120.6(3) .
C3 C4 N2 119.4(3) .
C5 C4 N2 120.0(3) .
C6 C5 C4 118.8(3) .
C5 C6 C1 121.0(3) .
N2 C7 C8 105.0(3) .
N4 C8 C7 108.7(3) .
N4 C8 C9 120.4(3) .
C7 C8 C9 130.8(3) .
O1 C9 C8 108.8(2) .
C11 C10 C15 122.3(3) .
C11 C10 O1 118.5(3) .
C15 C10 O1 119.2(2) .
C10 C11 C12 118.0(3) .
C10 C11 C37 122.0(3) .
C12 C11 C37 119.9(3) .
C13 C12 C11 121.8(3) .
C12 C13 C14 118.2(3) .
C12 C13 C38 122.8(3) .
C14 C13 C38 118.9(3) .
C13 C14 C15 122.2(3) .
C10 C15 C14 117.3(3) .
C10 C15 C16 123.2(3) .
C14 C15 C16 119.3(3) .
C17 C16 C15 110.4(2) .
C18 C17 C22 118.1(3) .
C18 C17 C16 121.1(3) .
C22 C17 C16 120.7(3) .
C17 C18 C19 123.4(3) .
C18 C19 C20 116.6(3) .
C18 C19 C42' 120.7(3) .
C20 C19 C42' 122.7(3) .
C18 C19 C42 120.7(3) .
C20 C19 C42 122.7(3) .
C21 C20 C19 122.4(3) .
C20 C21 C22 118.7(3) .
C20 C21 C23 119.5(3) .
C22 C21 C23 121.8(3) .
O2 C22 C21 122.6(3) .
O2 C22 C17 116.7(3) .
C21 C22 C17 120.7(3) .
C24 C23 C21 113.4(2) .
C25 C24 C29 117.7(3) .
C25 C24 C23 120.9(3) .
C29 C24 C23 121.4(3) .
C24 C25 C26 122.7(3) .
C25 C26 C27 117.1(3) .
C25 C26 C46' 121.5(4) .
C27 C26 C46' 121.3(3) .
C25 C26 C46 121.5(4) .
C27 C26 C46 121.3(3) .
C28 C27 C26 122.7(3) .
C27 C28 C29 118.2(3) .
C27 C28 C30 120.8(3) .
C29 C28 C30 121.1(3) .
O3 C29 C28 121.5(3) .
O3 C29 C24 116.9(3) .
C28 C29 C24 121.5(3) .
C31 C30 C28 113.3(3) .
C32 C31 C36 117.7(3) .
C32 C31 C30 120.7(3) .
C36 C31 C30 121.7(3) .
C31 C32 C33 122.7(3) .
C34 C33 C32 117.5(3) .
C34 C33 C50' 121.5(3) .
C32 C33 C50' 121.0(3) .
C34 C33 C50 121.5(3) .
C32 C33 C50 121.0(3) .
C33 C34 C35 122.8(3) .
C34 C35 C36 117.8(3) .
C34 C35 C37 120.1(3) .
C36 C35 C37 122.1(3) .
O4 C36 C31 116.7(3) .
O4 C36 C35 121.7(3) .
C31 C36 C35 121.6(3) .
C35 C37 C11 112.7(2) .
C39 C38 C40 107.9(3) .
C39 C38 C13 112.3(3) .
C40 C38 C13 109.1(3) .
C39 C38 C41 109.2(3) .
C40 C38 C41 109.6(3) .
C13 C38 C41 108.7(3) .
C45 C42 C19 113.6(4) .
C45 C42 C43 111.3(7) .
C19 C42 C43 110.5(4) .
C45 C42 C44 108.9(7) .
C19 C42 C44 106.6(4) .
C43 C42 C44 105.5(6) .
C43' C42' C19 116.8(6) .
C43' C42' C44' 109.6(8) .
C19 C42' C44' 109.8(5) .
C43' C42' C45' 105.9(9) .
C19 C42' C45' 107.3(6) .
C44' C42' C45' 106.9(8) .
C47 C46 C26 113.8(5) .
C47 C46 C49 114.4(9) .
C26 C46 C49 109.5(5) .
C47 C46 C48 108.2(9) .
C26 C46 C48 105.5(5) .
C49 C46 C48 104.6(6) .
C49' C46' C48' 111.6(10) .
C49' C46' C26 117.9(7) .
C48' C46' C26 110.0(7) .
C49' C46' C47' 104.1(11) .
C48' C46' C47' 105.8(11) .
C26 C46' C47' 106.5(6) .
C53 C50 C52 109.5(7) .
C53 C50 C33 109.4(5) .
C52 C50 C33 107.0(4) .
C53 C50 C51 111.0(7) .
C52 C50 C51 109.2(7) .
C33 C50 C51 110.6(4) .
C51' C50' C33 115.4(8) .
C51' C50' C52' 107.2(12) .
C33 C50' C52' 106.2(7) .
C51' C50' C53' 109.8(10) .
C33 C50' C53' 113.4(6) .
C52' C50' C53' 103.8(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C10 1.403(3) .
O1 C9 1.439(4) .
O2 C22 1.368(4) .
O3 C29 1.379(4) .
O4 C36 1.380(4) .
N1 N1 1.237(6) 5_545
N1 C1 1.430(4) .
N2 N3 1.344(4) .
N2 C7 1.348(4) .
N2 C4 1.426(4) .
N3 N4 1.306(4) .
N4 C8 1.339(4) .
C1 C2 1.373(5) .
C1 C6 1.393(5) .
C2 C3 1.379(5) .
C3 C4 1.387(4) .
C4 C5 1.391(5) .
C5 C6 1.370(5) .
C7 C8 1.355(5) .
C8 C9 1.500(4) .
C10 C11 1.386(4) .
C10 C15 1.391(5) .
C11 C12 1.402(4) .
C11 C37 1.528(4) .
C12 C13 1.378(5) .
C13 C14 1.392(5) .
C13 C38 1.539(4) .
C14 C15 1.396(4) .
C15 C16 1.526(4) .
C16 C17 1.506(4) .
C17 C18 1.384(5) .
C17 C22 1.405(4) .
C18 C19 1.386(5) .
C19 C20 1.409(5) .
C19 C42' 1.535(5) .
C19 C42 1.535(5) .
C20 C21 1.388(5) .
C21 C22 1.394(5) .
C21 C23 1.527(4) .
C23 C24 1.525(4) .
C24 C25 1.386(5) .
C24 C29 1.411(5) .
C25 C26 1.392(5) .
C26 C27 1.401(5) .
C26 C46' 1.535(5) .
C26 C46 1.535(5) .
C27 C28 1.382(5) .
C28 C29 1.390(5) .
C28 C30 1.529(5) .
C30 C31 1.512(5) .
C31 C32 1.396(5) .
C31 C36 1.396(5) .
C32 C33 1.391(5) .
C33 C34 1.382(5) .
C33 C50' 1.543(5) .
C33 C50 1.543(5) .
C34 C35 1.393(4) .
C35 C36 1.401(5) .
C35 C37 1.519(4) .
C38 C39 1.516(6) .
C38 C40 1.537(5) .
C38 C41 1.550(5) .
C42 C45 1.468(8) .
C42 C43 1.541(8) .
C42 C44 1.567(9) .
C42' C43' 1.469(13) .
C42' C44' 1.577(11) .
C42' C45' 1.603(12) .
C46 C47 1.455(11) .
C46 C49 1.554(11) .
C46 C48 1.590(11) .
C46' C49' 1.447(15) .
C46' C48' 1.526(16) .
C46' C47' 1.708(19) .
C50 C53 1.494(9) .
C50 C52 1.520(9) .
C50 C51 1.566(9) .
C50' C51' 1.432(14) .
C50' C52' 1.587(15) .
C50' C53' 1.592(14) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132961964
