#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/08/7120882.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_7120882
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_formula_sum            'C112 H128 Cl12 N4 O10'
_chemical_formula_weight         2115.58
_chemical_melting_point          199.0(10)
_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
;
2017-09-07 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.636(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.231(3)
_cell_length_b                   14.2891(9)
_cell_length_c                   26.170(3)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.3230
_cell_measurement_theta_min      3.4770
_cell_volume                     12761(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18821
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       column
_exptl_crystal_F_000             4448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         18821
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.821
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.1561
_refine_ls_shift/su_max          0.006
_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          0.3765
_refine_ls_wR_factor_ref         0.3969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7060
_reflns_number_total             18821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc07172h2.cif
_cod_data_source_block           ic16676
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '198-200' was changed to '199.0(10)'
- 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               7120882
_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 -0.0427(2) 0.0331(5) 0.0532(3) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.0427(2) 0.1408(4) 0.1427(2) 0.0693(19) Uani 1 1 d D . . . .
O3 O 0.1043(2) -0.0133(5) 0.1669(3) 0.083(2) Uani 1 1 d D . . . .
H3 H 0.0864(8) 0.0277(19) 0.1664(10) 0.124 Uiso 1 1 d D U . . .
O4 O 0.1027(2) -0.0344(5) 0.2665(3) 0.086(2) Uani 1 1 d D . . . .
H4 H 0.108(3) -0.036(6) 0.235(2) 0.130 Uiso 1 1 d D U . . .
O5 O 0.05357(19) 0.1080(4) 0.2484(3) 0.076(2) Uani 1 1 d . . . . .
H5B H 0.070956 0.066388 0.257394 0.114 Uiso 1 1 calc DR U . . .
N1 N 0.0147(3) -0.4732(6) 0.0102(4) 0.086(3) Uani 1 1 d . . . . .
N2 N -0.0467(3) -0.0604(6) 0.0359(4) 0.082(3) Uani 1 1 d . . . . .
C1 C 0.0053(4) -0.3811(7) 0.0188(4) 0.070(3) Uani 1 1 d . . . . .
C2 C -0.0328(3) -0.3474(7) 0.0099(4) 0.069(3) Uani 1 1 d . . . . .
H2A H -0.054615 -0.388140 -0.004391 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0389(3) -0.2566(7) 0.0218(4) 0.072(3) Uani 1 1 d . . . . .
H3A H -0.064634 -0.233833 0.015687 0.086 Uiso 1 1 calc R U . . .
C4 C -0.0067(4) -0.1984(7) 0.0427(4) 0.077(3) Uani 1 1 d . . . . .
C5 C 0.0316(4) -0.2300(9) 0.0516(5) 0.100(4) Uani 1 1 d . . . . .
H5A H 0.053634 -0.189702 0.065152 0.120 Uiso 1 1 calc R U . . .
C6 C 0.0358(3) -0.3243(8) 0.0396(5) 0.098(4) Uani 1 1 d . . . . .
H6A H 0.061410 -0.348511 0.046491 0.117 Uiso 1 1 calc R U . . .
C7 C -0.0121(3) -0.0971(7) 0.0540(4) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.0145(3) -0.0326(8) 0.0818(4) 0.079(3) Uani 1 1 d . . . . .
H8A H 0.041796 -0.042721 0.099369 0.094 Uiso 1 1 calc DR U . . .
C9 C -0.0049(3) 0.0484(7) 0.0799(4) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.0054(3) 0.1431(6) 0.0986(4) 0.074(3) Uani 1 1 d . . . . .
H10A H -0.015056 0.170215 0.111439 0.088 Uiso 1 1 calc R U . . .
H10B H 0.007584 0.182438 0.068592 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0663(3) 0.2200(7) 0.1452(4) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.0600(3) 0.2964(8) 0.1718(4) 0.067(3) Uani 1 1 d . . . . .
C13 C 0.0829(3) 0.3771(7) 0.1743(4) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.080582 0.429563 0.195340 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1091(4) 0.3787(7) 0.1451(4) 0.073(3) Uani 1 1 d . . . . .
C15 C 0.1146(3) 0.2981(8) 0.1214(4) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.134745 0.297224 0.105671 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0934(3) 0.2175(7) 0.1183(4) 0.062(3) Uani 1 1 d . . . . .
C17 C 0.1038(3) 0.1316(7) 0.0948(4) 0.071(3) Uani 1 1 d . . . . .
H17A H 0.082167 0.085859 0.087962 0.085 Uiso 1 1 calc DR U . . .
H17B H 0.106727 0.147109 0.059484 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1403(3) 0.0882(7) 0.1301(4) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.1762(4) 0.1146(7) 0.1291(4) 0.078(3) Uani 1 1 d . . . . .
H19A H 0.176907 0.157382 0.101693 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2126(3) 0.0831(9) 0.1660(5) 0.080(3) Uani 1 1 d . . . . .
C21 C 0.2106(3) 0.0200(8) 0.2057(4) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.234129 -0.001242 0.232109 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1754(4) -0.0118(7) 0.2073(4) 0.067(3) Uani 1 1 d . . . . .
C23 C 0.1403(3) 0.0208(8) 0.1702(4) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.1737(3) -0.0825(7) 0.2507(4) 0.079(3) Uani 1 1 d . . . . .
H24A H 0.150152 -0.122118 0.235460 0.094 Uiso 1 1 calc R U . . .
H24B H 0.196965 -0.123780 0.259464 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1725(4) -0.0378(7) 0.3020(4) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.2058(3) -0.0197(7) 0.3469(4) 0.068(3) Uani 1 1 d . . . . .
H26A H 0.230333 -0.039496 0.344906 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2062(3) 0.0228(8) 0.3925(4) 0.073(3) Uani 1 1 d . U . . .
C28 C 0.1699(4) 0.0513(7) 0.3951(5) 0.083(3) Uani 1 1 d . U . . .
H28A H 0.168965 0.083983 0.426287 0.100 Uiso 1 1 calc R U . . .
C29 C 0.1353(3) 0.0328(7) 0.3530(4) 0.061(3) Uani 1 1 d . . . . .
C30 C 0.1376(4) -0.0113(7) 0.3083(4) 0.068(3) Uani 1 1 d . . . . .
C31 C 0.0962(3) 0.0663(8) 0.3578(4) 0.082(3) Uani 1 1 d . . . . .
H31A H 0.075532 0.021544 0.337632 0.098 Uiso 1 1 calc R U . . .
H31B H 0.098321 0.062580 0.396430 0.098 Uiso 1 1 calc R U . . .
C32 C 0.0825(3) 0.1628(8) 0.3379(5) 0.069(3) Uani 1 1 d . . . . .
C33 C 0.0916(3) 0.2381(11) 0.3736(4) 0.092(4) Uani 1 1 d . . . . .
H33A H 0.104637 0.224949 0.410886 0.110 Uiso 1 1 calc R U . . .
C34 C 0.0832(4) 0.3303(8) 0.3591(5) 0.079(3) Uani 1 1 d . . . . .
C35 C 0.0650(3) 0.3444(7) 0.3040(5) 0.071(3) Uani 1 1 d . . . . .
H35A H 0.059725 0.406931 0.291381 0.085 Uiso 1 1 calc R U . . .
C36 C 0.0542(3) 0.2738(8) 0.2668(4) 0.070(3) Uani 1 1 d . . . . .
C37 C 0.0644(3) 0.1811(8) 0.2840(5) 0.067(3) Uani 1 1 d . . . . .
C38 C 0.0329(3) 0.2954(7) 0.2068(4) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.020030 0.357246 0.203878 0.086 Uiso 1 1 calc R U . . .
H38B H 0.012135 0.248059 0.191864 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1351(3) 0.4675(7) 0.1464(5) 0.073(3) Uani 1 1 d . . . . .
C40 C 0.1265(4) 0.5456(8) 0.1768(5) 0.112(4) Uani 1 1 d . . . . .
H40A H 0.130572 0.525881 0.214128 0.168 Uiso 1 1 calc R U . . .
H40B H 0.143933 0.598163 0.177005 0.168 Uiso 1 1 calc R U . . .
H40C H 0.099187 0.565175 0.159472 0.168 Uiso 1 1 calc R U . . .
C41 C 0.1292(4) 0.4953(8) 0.0894(5) 0.104(4) Uani 1 1 d . . . . .
H41A H 0.135080 0.442113 0.069818 0.156 Uiso 1 1 calc R U . . .
H41B H 0.101878 0.514610 0.071642 0.156 Uiso 1 1 calc R U . . .
H41C H 0.146624 0.547598 0.089175 0.156 Uiso 1 1 calc R U . . .
C42 C 0.1774(3) 0.4414(9) 0.1738(5) 0.103(4) Uani 1 1 d . . . . .
H42A H 0.184122 0.389053 0.154405 0.155 Uiso 1 1 calc R U . . .
H42B H 0.194056 0.495261 0.173476 0.155 Uiso 1 1 calc R U . . .
H42C H 0.181547 0.422922 0.211398 0.155 Uiso 1 1 calc R U . . .
C43 C 0.2508(4) 0.1196(9) 0.1607(5) 0.094(3) Uani 1 1 d . U . . .
C47 C 0.2432(4) 0.0399(10) 0.4391(5) 0.100(4) Uani 1 1 d . U . . .
C51 C 0.0910(5) 0.4045(10) 0.3986(5) 0.113(4) Uani 1 1 d . U . . .
C44 C 0.2490(6) 0.2249(13) 0.1509(10) 0.086(5) Uani 0.563(8) 1 d . U P A 1
H44A H 0.226083 0.239774 0.119180 0.128 Uiso 0.563(8) 1 calc R U P A 1
H44B H 0.246816 0.257114 0.182853 0.128 Uiso 0.563(8) 1 calc R U P A 1
H44C H 0.272840 0.245432 0.144490 0.128 Uiso 0.563(8) 1 calc R U P A 1
C45 C 0.2554(6) 0.0785(16) 0.1087(9) 0.093(5) Uani 0.563(8) 1 d . U P A 1
H45A H 0.233239 0.098143 0.077157 0.140 Uiso 0.563(8) 1 calc R U P A 1
H45B H 0.279887 0.101269 0.104914 0.140 Uiso 0.563(8) 1 calc R U P A 1
H45C H 0.256073 0.010069 0.111026 0.140 Uiso 0.563(8) 1 calc R U P A 1
C46 C 0.2852(6) 0.0888(18) 0.2089(10) 0.098(6) Uani 0.563(8) 1 d . U P A 1
H46A H 0.284498 0.020692 0.212687 0.147 Uiso 0.563(8) 1 calc R U P A 1
H46B H 0.309640 0.107086 0.203419 0.147 Uiso 0.563(8) 1 calc R U P A 1
H46C H 0.283615 0.118768 0.241782 0.147 Uiso 0.563(8) 1 calc R U P A 1
C48 C 0.2776(8) 0.005(2) 0.4282(10) 0.126(6) Uani 0.563(8) 1 d . U P A 1
H48A H 0.272855 -0.059309 0.414887 0.190 Uiso 0.563(8) 1 calc R U P A 1
H48B H 0.282734 0.044683 0.400786 0.190 Uiso 0.563(8) 1 calc R U P A 1
H48C H 0.300256 0.006722 0.461738 0.190 Uiso 0.563(8) 1 calc R U P A 1
C49 C 0.2393(7) -0.0249(18) 0.4862(9) 0.118(6) Uani 0.563(8) 1 d . U P A 1
H49A H 0.216526 -0.005250 0.495730 0.177 Uiso 0.563(8) 1 calc R U P A 1
H49B H 0.235950 -0.090104 0.473923 0.177 Uiso 0.563(8) 1 calc R U P A 1
H49C H 0.263044 -0.019376 0.518149 0.177 Uiso 0.563(8) 1 calc R U P A 1
C50 C 0.2463(7) 0.1382(18) 0.4599(10) 0.112(6) Uani 0.563(8) 1 d . U P A 1
H50A H 0.221890 0.155352 0.465944 0.168 Uiso 0.563(8) 1 calc R U P A 1
H50B H 0.268219 0.142863 0.494090 0.168 Uiso 0.563(8) 1 calc R U P A 1
H50C H 0.250696 0.180823 0.433139 0.168 Uiso 0.563(8) 1 calc R U P A 1
C52 C 0.1263(9) 0.397(2) 0.4461(12) 0.144(7) Uani 0.563(8) 1 d . U P A 1
H52A H 0.128156 0.451755 0.469571 0.216 Uiso 0.563(8) 1 calc R U P A 1
H52B H 0.125240 0.340040 0.466124 0.216 Uiso 0.563(8) 1 calc R U P A 1
H52C H 0.149356 0.395282 0.434439 0.216 Uiso 0.563(8) 1 calc R U P A 1
C53 C 0.0519(9) 0.423(2) 0.4098(11) 0.121(7) Uani 0.563(8) 1 d . U P A 1
H53A H 0.056027 0.473744 0.436608 0.182 Uiso 0.563(8) 1 calc R U P A 1
H53B H 0.031547 0.442113 0.376003 0.182 Uiso 0.563(8) 1 calc R U P A 1
H53C H 0.043767 0.366418 0.423847 0.182 Uiso 0.563(8) 1 calc R U P A 1
C54 C 0.0977(11) 0.5027(18) 0.3764(11) 0.140(7) Uani 0.563(8) 1 d . U P A 1
H54A H 0.102738 0.549274 0.405433 0.210 Uiso 0.563(8) 1 calc R U P A 1
H54B H 0.120199 0.499420 0.363756 0.210 Uiso 0.563(8) 1 calc R U P A 1
H54C H 0.074243 0.520621 0.346196 0.210 Uiso 0.563(8) 1 calc R U P A 1
C44' C 0.2456(9) 0.182(2) 0.1092(14) 0.116(7) Uani 0.437(8) 1 d . U P A 2
H44D H 0.271408 0.201909 0.109004 0.173 Uiso 0.437(8) 1 calc R U P A 2
H44E H 0.232569 0.145011 0.076457 0.173 Uiso 0.437(8) 1 calc R U P A 2
H44F H 0.229689 0.236549 0.110150 0.173 Uiso 0.437(8) 1 calc R U P A 2
C45' C 0.2778(9) 0.036(2) 0.1573(15) 0.116(7) Uani 0.437(8) 1 d . U P A 2
H45D H 0.302151 0.060368 0.153859 0.174 Uiso 0.437(8) 1 calc R U P A 2
H45E H 0.283879 -0.002007 0.190213 0.174 Uiso 0.437(8) 1 calc R U P A 2
H45F H 0.264241 -0.002598 0.125546 0.174 Uiso 0.437(8) 1 calc R U P A 2
C46' C 0.2751(9) 0.157(2) 0.2298(12) 0.117(7) Uani 0.437(8) 1 d . U P A 2
H46D H 0.300830 0.182868 0.233335 0.176 Uiso 0.437(8) 1 calc R U P A 2
H46E H 0.259190 0.204823 0.239413 0.176 Uiso 0.437(8) 1 calc R U P A 2
H46F H 0.278317 0.103136 0.254206 0.176 Uiso 0.437(8) 1 calc R U P A 2
C48' C 0.2659(10) -0.058(2) 0.4578(13) 0.113(7) Uani 0.437(8) 1 d . U P A 2
H48D H 0.266105 -0.093318 0.425710 0.170 Uiso 0.437(8) 1 calc R U P A 2
H48E H 0.292859 -0.046151 0.481275 0.170 Uiso 0.437(8) 1 calc R U P A 2
H48F H 0.252340 -0.095053 0.477755 0.170 Uiso 0.437(8) 1 calc R U P A 2
C49' C 0.2428(10) 0.093(3) 0.4873(13) 0.117(7) Uani 0.437(8) 1 d . U P A 2
H49D H 0.269512 0.097056 0.513360 0.175 Uiso 0.437(8) 1 calc R U P A 2
H49E H 0.232675 0.156098 0.476398 0.175 Uiso 0.437(8) 1 calc R U P A 2
H49F H 0.225962 0.060860 0.504239 0.175 Uiso 0.437(8) 1 calc R U P A 2
C50' C 0.2747(9) 0.088(2) 0.4187(11) 0.102(6) Uani 0.437(8) 1 d . U P A 2
H50D H 0.276047 0.055066 0.386564 0.153 Uiso 0.437(8) 1 calc R U P A 2
H50E H 0.267322 0.153421 0.409449 0.153 Uiso 0.437(8) 1 calc R U P A 2
H50F H 0.300337 0.085549 0.447455 0.153 Uiso 0.437(8) 1 calc R U P A 2
C52' C 0.1065(12) 0.371(3) 0.4588(13) 0.127(7) Uani 0.437(8) 1 d . U P A 2
H52D H 0.110958 0.425906 0.482824 0.191 Uiso 0.437(8) 1 calc R U P A 2
H52E H 0.087082 0.330132 0.465746 0.191 Uiso 0.437(8) 1 calc R U P A 2
H52F H 0.131137 0.337288 0.465645 0.191 Uiso 0.437(8) 1 calc R U P A 2
C53' C 0.0558(13) 0.469(3) 0.3875(14) 0.131(7) Uani 0.437(8) 1 d . U P A 2
H53D H 0.061837 0.518532 0.414881 0.197 Uiso 0.437(8) 1 calc R U P A 2
H53E H 0.049700 0.496624 0.351391 0.197 Uiso 0.437(8) 1 calc R U P A 2
H53F H 0.033229 0.432758 0.389139 0.197 Uiso 0.437(8) 1 calc R U P A 2
C54' C 0.1238(12) 0.466(3) 0.3863(14) 0.135(8) Uani 0.437(8) 1 d . U P A 2
H54D H 0.130964 0.519167 0.411649 0.202 Uiso 0.437(8) 1 calc R U P A 2
H54E H 0.147068 0.427796 0.390688 0.202 Uiso 0.437(8) 1 calc R U P A 2
H54F H 0.113630 0.490093 0.349027 0.202 Uiso 0.437(8) 1 calc R U P A 2
Cl1 Cl 0.15891(14) 0.2240(3) 0.25297(17) 0.0736(18) Uani 0.526(4) 1 d . U P B 1
Cl2 Cl 0.18725(19) 0.3099(4) 0.3581(3) 0.111(2) Uani 0.526(4) 1 d . U P B 1
Cl3 Cl 0.23872(16) 0.2599(5) 0.3051(2) 0.109(2) Uani 0.526(4) 1 d . U P B 1
C55 C 0.1955(5) 0.2332(14) 0.3146(7) 0.073(4) Uani 0.526(4) 1 d . U P B 1
H55A H 0.198743 0.170120 0.332152 0.088 Uiso 0.526(4) 1 calc R U P B 1
Cl4 Cl 0.1237(2) 0.8607(4) 0.4465(3) 0.109(3) Uani 0.474(4) 1 d . U P B 2
Cl5 Cl 0.1858(2) 0.7322(4) 0.4639(3) 0.103(2) Uani 0.474(4) 1 d . U P B 2
Cl6 Cl 0.1328(2) 0.7469(4) 0.3581(3) 0.108(3) Uani 0.474(4) 1 d . U P B 2
C56 C 0.1544(8) 0.8090(15) 0.4156(10) 0.097(4) Uani 0.474(4) 1 d . U P B 2
H56A H 0.170766 0.859202 0.407279 0.117 Uiso 0.474(4) 1 calc R U P B 2
Cl7 Cl 0.11620(12) 0.9066(3) 0.03097(14) 0.0737(13) Uani 0.689(4) 1 d . U P C 1
Cl8 Cl 0.14406(13) 0.7760(2) 0.11899(16) 0.0821(14) Uani 0.689(4) 1 d . U P C 1
Cl9 Cl 0.19078(15) 0.8251(4) 0.0533(2) 0.128(2) Uani 0.689(4) 1 d . U P C 1
C57 C 0.1578(4) 0.8648(9) 0.0817(6) 0.061(4) Uani 0.689(4) 1 d . U P C 1
H57A H 0.169976 0.917509 0.106906 0.073 Uiso 0.689(4) 1 calc R U P C 1
Cl10 Cl 0.0630(3) 0.7700(6) 0.1985(4) 0.107(4) Uani 0.311(4) 1 d D U P C 2
Cl11 Cl -0.0221(4) 0.7343(11) 0.1644(4) 0.151(6) Uani 0.311(4) 1 d . U P C 2
Cl12 Cl 0.0369(5) 0.5946(8) 0.2217(6) 0.157(6) Uani 0.311(4) 1 d . U P C 2
C58 C 0.0259(9) 0.692(2) 0.1807(13) 0.114(8) Uani 0.311(4) 1 d D U P C 2
H58A H 0.026478 0.667039 0.145181 0.136 Uiso 0.311(4) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C9 O1 N2 107.7(8) .
C11 O2 C10 114.0(7) .
N1 N1 C1 114.8(12) 5_545
C7 N2 O1 106.6(8) .
C6 C1 N1 115.4(11) .
C6 C1 C2 119.5(10) .
N1 C1 C2 125.0(10) .
C3 C2 C1 120.6(10) .
C2 C3 C4 118.8(10) .
C3 C4 C5 121.8(10) .
C3 C4 C7 120.5(11) .
C5 C4 C7 117.7(11) .
C6 C5 C4 116.5(11) .
C1 C6 C5 122.8(11) .
N2 C7 C8 110.4(10) .
N2 C7 C4 119.6(10) .
C8 C7 C4 130.0(11) .
C9 C8 C7 107.2(10) .
O1 C9 C8 108.1(9) .
O1 C9 C10 115.8(10) .
C8 C9 C10 136.1(11) .
C9 C10 O2 108.2(8) .
C12 C11 C16 123.4(10) .
C12 C11 O2 117.9(10) .
C16 C11 O2 118.6(9) .
C11 C12 C13 119.1(10) .
C11 C12 C38 123.0(10) .
C13 C12 C38 117.3(10) .
C14 C13 C12 118.9(10) .
C15 C14 C13 117.7(10) .
C15 C14 C39 121.2(11) .
C13 C14 C39 120.6(10) .
C14 C15 C16 125.1(10) .
C15 C16 C11 115.3(10) .
C15 C16 C17 120.3(10) .
C11 C16 C17 123.8(10) .
C18 C17 C16 112.9(8) .
C19 C18 C23 116.1(10) .
C19 C18 C17 122.2(10) .
C23 C18 C17 121.6(10) .
C18 C19 C20 125.0(10) .
C21 C20 C19 116.2(10) .
C21 C20 C43 124.3(11) .
C19 C20 C43 119.5(12) .
C22 C21 C20 121.4(10) .
C21 C22 C23 120.5(10) .
C21 C22 C24 120.7(10) .
C23 C22 C24 118.8(11) .
O3 C23 C22 123.4(10) .
O3 C23 C18 115.6(10) .
C22 C23 C18 120.8(10) .
C25 C24 C22 113.7(8) .
C30 C25 C26 114.6(10) .
C30 C25 C24 121.7(10) .
C26 C25 C24 123.8(11) .
C27 C26 C25 125.6(10) .
C26 C27 C28 116.7(10) .
C26 C27 C47 122.5(11) .
C28 C27 C47 120.8(11) .
C29 C28 C27 121.2(10) .
C30 C29 C28 118.2(10) .
C30 C29 C31 122.6(9) .
C28 C29 C31 119.2(10) .
C29 C30 C25 123.6(10) .
C29 C30 O4 118.8(10) .
C25 C30 O4 117.5(10) .
C32 C31 C29 117.7(9) .
C37 C32 C33 118.0(10) .
C37 C32 C31 121.5(10) .
C33 C32 C31 120.2(11) .
C34 C33 C32 125.1(10) .
C33 C34 C35 114.3(10) .
C33 C34 C51 122.3(12) .
C35 C34 C51 123.4(12) .
C36 C35 C34 124.0(10) .
C35 C36 C37 119.0(10) .
C35 C36 C38 120.6(10) .
C37 C36 C38 120.4(10) .
C32 C37 O5 119.1(10) .
C32 C37 C36 119.5(10) .
O5 C37 C36 121.1(10) .
C36 C38 C12 114.0(8) .
C40 C39 C41 110.8(10) .
C40 C39 C42 107.4(10) .
C41 C39 C42 109.0(9) .
C40 C39 C14 113.1(9) .
C41 C39 C14 108.0(9) .
C42 C39 C14 108.5(9) .
C46 C43 C44 113.9(16) .
C46 C43 C20 110.0(12) .
C44 C43 C20 111.2(12) .
C46 C43 C45 108.9(15) .
C44 C43 C45 103.9(14) .
C20 C43 C45 108.7(11) .
C20 C43 C45' 110.3(14) .
C20 C43 C44' 114.8(14) .
C45' C43 C44' 106(2) .
C20 C43 C46' 99.2(13) .
C45' C43 C46' 100.3(18) .
C44' C43 C46' 124.8(19) .
C48 C47 C50 115.4(19) .
C48 C47 C27 112.1(14) .
C49' C47 C27 121.0(17) .
C50 C47 C27 112.6(15) .
C49' C47 C50' 106(2) .
C27 C47 C50' 110.4(14) .
C48 C47 C49 105.0(17) .
C50 C47 C49 106.3(15) .
C27 C47 C49 104.3(12) .
C49' C47 C48' 109.7(19) .
C27 C47 C48' 109.2(14) .
C50' C47 C48' 97.5(19) .
C34 C51 C52 117.6(18) .
C34 C51 C53' 111.1(17) .
C34 C51 C52' 114.8(17) .
C53' C51 C52' 112(2) .
C34 C51 C54 114.2(14) .
C52 C51 C54 100.2(19) .
C34 C51 C53 107.0(15) .
C52 C51 C53 116.4(18) .
C54 C51 C53 100.2(18) .
C34 C51 C54' 104.0(16) .
C53' C51 C54' 105(2) .
C52' C51 C54' 109(2) .
Cl2 C55 Cl3 109.5(10) .
Cl2 C55 Cl1 115.5(12) .
Cl3 C55 Cl1 109.7(10) .
Cl6 C56 Cl4 117.2(16) .
Cl6 C56 Cl5 107.7(12) .
Cl4 C56 Cl5 106.8(13) .
Cl9 C57 Cl7 109.6(8) .
Cl9 C57 Cl8 111.7(7) .
Cl7 C57 Cl8 109.5(7) .
Cl10 C58 Cl12 111(2) .
Cl10 C58 Cl11 118(2) .
Cl12 C58 Cl11 115.9(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.329(11) .
O1 N2 1.403(10) .
O2 C11 1.406(11) .
O2 C10 1.452(10) .
O3 C23 1.369(12) .
O4 C30 1.404(12) .
O5 C37 1.366(11) .
N1 N1 1.275(15) 5_545
N1 C1 1.396(12) .
N2 C7 1.291(11) .
C1 C6 1.330(13) .
C1 C2 1.409(13) .
C2 C3 1.369(13) .
C3 C4 1.386(13) .
C4 C5 1.404(14) .
C4 C7 1.503(14) .
C5 C6 1.403(14) .
C7 C8 1.356(12) .
C8 C9 1.348(13) .
C9 C10 1.445(12) .
C11 C12 1.355(13) .
C11 C16 1.386(13) .
C12 C13 1.407(13) .
C12 C38 1.552(13) .
C13 C14 1.408(13) .
C14 C15 1.354(13) .
C14 C39 1.572(14) .
C15 C16 1.372(12) .
C16 C17 1.478(13) .
C17 C18 1.472(12) .
C18 C19 1.361(13) .
C18 C23 1.423(12) .
C19 C20 1.420(14) .
C20 C21 1.396(13) .
C20 C43 1.530(15) .
C21 C22 1.367(13) .
C22 C23 1.397(14) .
C22 C24 1.535(13) .
C24 C25 1.502(13) .
C25 C30 1.384(14) .
C25 C26 1.396(13) .
C26 C27 1.335(12) .
C27 C28 1.399(14) .
C27 C47 1.500(16) .
C28 C29 1.390(14) .
C29 C30 1.355(12) .
C29 C31 1.539(13) .
C31 C32 1.499(13) .
C32 C37 1.366(13) .
C32 C33 1.390(14) .
C33 C34 1.376(15) .
C34 C35 1.383(13) .
C34 C51 1.442(16) .
C35 C36 1.365(13) .
C36 C37 1.409(13) .
C36 C38 1.529(13) .
C39 C40 1.463(14) .
C39 C41 1.489(13) .
C39 C42 1.504(14) .
C43 C46 1.51(2) .
C43 C44 1.52(2) .
C43 C45 1.54(2) .
C43 C45' 1.56(3) .
C43 C44' 1.57(3) .
C43 C46' 1.81(3) .
C47 C48 1.45(3) .
C47 C49' 1.48(3) .
C47 C50 1.50(3) .
C47 C50' 1.57(3) .
C47 C49 1.59(2) .
C47 C48' 1.62(3) .
C51 C52 1.46(3) .
C51 C53' 1.52(4) .
C51 C52' 1.56(3) .
C51 C54 1.57(3) .
C51 C53 1.56(3) .
C51 C54' 1.60(4) .
Cl1 C55 1.715(19) .
Cl2 C55 1.678(19) .
Cl3 C55 1.708(18) .
Cl4 C56 1.74(2) .
Cl5 C56 1.77(2) .
Cl6 C56 1.69(3) .
Cl7 C57 1.746(14) .
Cl8 C57 1.771(14) .
Cl9 C57 1.702(13) .
Cl10 C58 1.69(2) .
Cl11 C58 1.75(4) .
Cl12 C58 1.72(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188187
