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#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561448.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_1561448
loop_
_publ_author_name
'Kang, Taewon'
'Kim, Hongsik'
'Jeoung, Sungeun'
'Moon, Dohyun'
'Moon, Hoi Ri'
'Lee, Dongwhan'
_publ_section_title
;
 Non-stackable molecules assemble into porous crystals displaying
 concerted cavity-changing motions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01163D
_journal_year                    2021
_chemical_formula_moiety         '2(C H Cl3), C38 H24 N6'
_chemical_formula_sum            'C40 H26 Cl6 N6'
_chemical_formula_weight         803.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                100.1144(13)
_cell_angle_beta                 104.4568(15)
_cell_angle_gamma                112.6428(16)
_cell_formula_units_Z            2
_cell_length_a                   11.6072(2)
_cell_length_b                   11.69065(19)
_cell_length_c                   15.3099(2)
_cell_measurement_reflns_used    14175
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      78.8950
_cell_measurement_theta_min      4.4220
_cell_volume                     1768.75(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.311
_diffrn_reflns_theta_min         3.129
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SCALE3 ABSPACK scaling algorithm'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       irregular
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0618P)²+1.8641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6770
_reflns_number_total             7391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01163d2.cif
_cod_data_source_block           2
_cod_database_code               1561448
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.382
_shelx_estimated_absorpt_t_max   0.699
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.47772(6) 0.26971(6) 0.00437(5) 0.03920(17) Uani 1 1 d . . . . .
Cl04 Cl 0.75879(6) 0.35884(7) 0.03306(5) 0.04321(18) Uani 1 1 d . . . . .
Cl05 Cl 0.61050(8) 0.46982(8) -0.07236(6) 0.0484(2) Uani 1 1 d . . . . .
C01F C 0.6279(3) 0.4034(2) 0.02136(18) 0.0317(5) Uani 1 1 d . . . . .
H01F H 0.651023 0.471476 0.081150 0.038 Uiso 1 1 calc R U . . .
Cl06 Cl 1.16166(12) 0.56104(8) 0.17569(9) 0.0799(4) Uani 1 1 d . . . . .
C01G C 1.0989(3) 0.5018(3) 0.2590(2) 0.0389(6) Uani 1 1 d . . . . .
H01G H 1.176044 0.527427 0.317841 0.047 Uiso 1 1 calc R U . . .
N00A N 0.32817(18) 0.58849(17) 0.49550(13) 0.0198(4) Uani 1 1 d . . . . .
N00B N 0.41994(18) 0.77695(17) 0.45679(13) 0.0217(4) Uani 1 1 d . . . . .
N00C N 0.71168(18) 0.81725(17) 0.27283(13) 0.0210(4) Uani 1 1 d . . . . .
N007 N 0.68265(18) 0.69011(17) 0.25936(13) 0.0210(4) Uani 1 1 d . . . . .
N008 N 0.40126(18) 0.65223(17) 0.44702(13) 0.0203(4) Uani 1 1 d . . . . .
N009 N 0.74892(18) 0.64665(17) 0.21128(13) 0.0211(4) Uani 1 1 d . . . . .
C00D C 0.3003(2) 0.6775(2) 0.53882(15) 0.0195(4) Uani 1 1 d . . . . .
C00E C 1.0247(2) 1.0056(2) 0.26063(15) 0.0205(4) Uani 1 1 d . . . . .
C00F C 0.4523(2) 0.5929(2) 0.38834(15) 0.0194(4) Uani 1 1 d . . . . .
C00G C 0.5448(2) 0.6702(2) 0.35510(15) 0.0195(4) Uani 1 1 d . . . . .
H00G H 0.575724 0.761775 0.372894 0.023 Uiso 1 1 calc R U . . .
C00H C 0.7997(2) 0.8559(2) 0.23036(15) 0.0200(4) Uani 1 1 d . . . . .
C00I C 0.5498(2) 0.4767(2) 0.27036(15) 0.0223(4) Uani 1 1 d . . . . .
H00I H 0.583229 0.437238 0.229944 0.027 Uiso 1 1 calc R U . . .
C00J C 1.1263(2) 1.1157(2) 0.33044(15) 0.0222(4) Uani 1 1 d . . . . .
H00J H 1.110178 1.186378 0.354781 0.027 Uiso 1 1 calc R U . . .
C00K C 0.5914(2) 0.6106(2) 0.29501(15) 0.0200(4) Uani 1 1 d . . . . .
C00L C 0.1743(2) 0.8360(2) 0.52806(15) 0.0214(4) Uani 1 1 d . . . . .
C00M C 0.2243(2) 0.6834(2) 0.60489(15) 0.0209(4) Uani 1 1 d . . . . .
H00M H 0.186151 0.601934 0.622426 0.025 Uiso 1 1 calc R U . . .
C00N C 1.0493(2) 0.9013(2) 0.22412(15) 0.0213(4) Uani 1 1 d . . . . .
C00O C -0.0996(2) 0.6972(2) 0.48000(15) 0.0235(4) Uani 1 1 d . . . . .
H00O H -0.193400 0.649534 0.462407 0.028 Uiso 1 1 calc R U . . .
C00P C 0.1202(2) 0.7214(2) 0.55276(15) 0.0208(4) Uani 1 1 d . . . . .
C00Q C 0.8780(2) 0.8464(2) 0.07247(16) 0.0249(5) Uani 1 1 d . . . . .
C00R C 0.3553(2) 0.7920(2) 0.51450(15) 0.0206(4) Uani 1 1 d . . . . .
C00S C 0.4081(2) 0.4584(2) 0.36531(15) 0.0217(4) Uani 1 1 d . . . . .
H00S H 0.345398 0.406587 0.389242 0.026 Uiso 1 1 calc R U . . .
C00T C -0.0163(2) 0.6525(2) 0.52896(15) 0.0216(4) Uani 1 1 d . . . . .
H00T H -0.052743 0.575445 0.545941 0.026 Uiso 1 1 calc R U . . .
C00U C 0.4586(2) 0.4023(2) 0.30625(16) 0.0228(4) Uani 1 1 d . . . . .
H00U H 0.429981 0.311064 0.290187 0.027 Uiso 1 1 calc R U . . .
C00V C 0.8230(2) 0.7521(2) 0.19317(15) 0.0211(4) Uani 1 1 d . . . . .
C00W C 0.9267(2) 0.7863(2) 0.14629(16) 0.0231(4) Uani 1 1 d . . . . .
H00W H 0.943453 0.712056 0.120018 0.028 Uiso 1 1 calc R U . . .
C00X C 1.2527(2) 1.1227(2) 0.36496(16) 0.0255(5) Uani 1 1 d . . . . .
H00X H 1.322596 1.197929 0.413370 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.3227(2) 0.8042(2) 0.68903(16) 0.0244(4) Uani 1 1 d . . . . .
C00Z C 0.8526(2) 0.9496(2) 0.10970(16) 0.0242(4) Uani 1 1 d . . . . .
C01A C 0.4699(2) 1.0348(2) 0.73360(19) 0.0316(5) Uani 1 1 d . . . . .
H01A H 0.508446 1.111767 0.716878 0.038 Uiso 1 1 calc R U . . .
C01B C 0.8187(2) 0.8743(3) -0.08098(18) 0.0374(6) Uani 1 1 d . . . . .
H01B H 0.807822 0.849625 -0.146135 0.045 Uiso 1 1 calc R U . . .
C01C C 0.7916(2) 0.9743(3) -0.04527(19) 0.0360(6) Uani 1 1 d . . . . .
H01C H 0.761870 1.017541 -0.086103 0.043 Uiso 1 1 calc R U . . .
C01D C 0.5048(3) 1.0369(3) 0.82809(19) 0.0383(6) Uani 1 1 d . . . . .
H01D H 0.567556 1.116117 0.876115 0.046 Uiso 1 1 calc R U . . .
C01E C 0.4496(3) 0.9257(3) 0.85262(19) 0.0386(6) Uani 1 1 d . . . . .
H01E H 0.474484 0.929068 0.917373 0.046 Uiso 1 1 calc R U . . .
C010 C 1.1750(2) 0.9093(2) 0.25753(16) 0.0234(4) Uani 1 1 d . . . . .
H010 H 1.192122 0.839761 0.232114 0.028 Uiso 1 1 calc R U . . .
C011 C 0.3272(2) 0.9000(2) 0.55813(16) 0.0232(4) Uani 1 1 d . . . . .
H011 H 0.365955 0.981161 0.540339 0.028 Uiso 1 1 calc R U . . .
C012 C 0.8807(2) 0.9828(2) 0.21671(15) 0.0217(4) Uani 1 1 d . . . . .
H012 H 0.862831 1.056130 0.243259 0.026 Uiso 1 1 calc R U . . .
C013 C 0.3780(2) 0.9185(2) 0.66455(16) 0.0246(5) Uani 1 1 d . . . . .
C014 C 0.0914(2) 0.8813(2) 0.48059(16) 0.0247(4) Uani 1 1 d . . . . .
H014 H 0.127587 0.959152 0.464425 0.030 Uiso 1 1 calc R U . . .
C015 C -0.0463(2) 0.8112(2) 0.45670(16) 0.0253(5) Uani 1 1 d . . . . .
H015 H -0.103860 0.841803 0.424238 0.030 Uiso 1 1 calc R U . . .
C016 C 1.2768(2) 1.0200(2) 0.32882(17) 0.0259(5) Uani 1 1 d . . . . .
H016 H 1.363068 1.025179 0.352778 0.031 Uiso 1 1 calc R U . . .
C017 C 0.8079(2) 1.0125(3) 0.05063(18) 0.0300(5) Uani 1 1 d . . . . .
H017 H 0.788443 1.080710 0.074987 0.036 Uiso 1 1 calc R U . . .
C018 C 0.3570(3) 0.8074(3) 0.78310(17) 0.0299(5) Uani 1 1 d . . . . .
H018 H 0.318396 0.730925 0.800266 0.036 Uiso 1 1 calc R U . . .
C019 C 0.8615(2) 0.8093(3) -0.02257(17) 0.0319(5) Uani 1 1 d . . . . .
H019 H 0.879292 0.740111 -0.047599 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.99816(8) 0.56999(7) 0.28770(5) 0.04498(19) Uani 1 1 d . . . . .
Cl2 Cl 1.01326(8) 0.33132(6) 0.21781(5) 0.04416(18) Uani 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 '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'
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
Cl05 C01F Cl01 110.65(14) . . ?
Cl05 C01F Cl04 110.13(14) . . ?
Cl01 C01F Cl04 111.06(15) . . ?
Cl05 C01F H01F 108.3 . . ?
Cl01 C01F H01F 108.3 . . ?
Cl04 C01F H01F 108.3 . . ?
Cl06 C01G Cl1 111.28(17) . . ?
Cl06 C01G Cl2 110.11(16) . . ?
Cl1 C01G Cl2 111.61(16) . . ?
Cl06 C01G H01G 107.9 . . ?
Cl1 C01G H01G 107.9 . . ?
Cl2 C01G H01G 107.9 . . ?
C00D N00A N008 102.53(17) . . ?
C00R N00B N008 102.21(17) . . ?
C00H N00C N007 102.69(17) . . ?
N00C N007 N009 115.39(17) . . ?
N00C N007 C00K 121.48(18) . . ?
N009 N007 C00K 123.12(18) . . ?
N00A N008 N00B 115.57(17) . . ?
N00A N008 C00F 122.59(17) . . ?
N00B N008 C00F 121.82(17) . . ?
C00V N009 N007 102.48(17) . . ?
N00A C00D C00R 109.69(19) . . ?
N00A C00D C00M 135.59(19) . . ?
C00R C00D C00M 114.71(19) . . ?
C00J C00E C00N 120.0(2) . . ?
C00J C00E C012 125.7(2) . . ?
C00N C00E C012 114.23(19) . . ?
C00G C00F C00S 121.8(2) . . ?
C00G C00F N008 118.79(19) . . ?
C00S C00F N008 119.43(19) . . ?
C00F C00G C00K 118.46(19) . . ?
C00F C00G H00G 120.8 . . ?
C00K C00G H00G 120.8 . . ?
N00C C00H C00V 109.71(19) . . ?
N00C C00H C012 135.2(2) . . ?
C00V C00H C012 115.05(19) . . ?
C00U C00I C00K 118.5(2) . . ?
C00U C00I H00I 120.8 . . ?
C00K C00I H00I 120.8 . . ?
C00E C00J C00X 119.7(2) . . ?
C00E C00J H00J 120.2 . . ?
C00X C00J H00J 120.2 . . ?
C00G C00K C00I 121.5(2) . . ?
C00G C00K N007 117.88(19) . . ?
C00I C00K N007 120.61(19) . . ?
C014 C00L C00P 120.2(2) . . ?
C014 C00L C011 125.8(2) . . ?
C00P C00L C011 114.02(19) . . ?
C00D C00M C00Y 104.32(17) . . ?
C00D C00M C00P 103.31(17) . . ?
C00Y C00M C00P 105.01(17) . . ?
C00D C00M H00M 114.3 . . ?
C00Y C00M H00M 114.3 . . ?
C00P C00M H00M 114.3 . . ?
C010 C00N C00E 120.1(2) . . ?
C010 C00N C00W 126.0(2) . . ?
C00E C00N C00W 113.87(19) . . ?
C015 C00O C00T 120.3(2) . . ?
C015 C00O H00O 119.8 . . ?
C00T C00O H00O 119.8 . . ?
C00T C00P C00L 120.3(2) . . ?
C00T C00P C00M 125.6(2) . . ?
C00L C00P C00M 114.17(19) . . ?
C019 C00Q C00Z 120.3(2) . . ?
C019 C00Q C00W 125.7(2) . . ?
C00Z C00Q C00W 113.98(19) . . ?
N00B C00R C00D 109.99(19) . . ?
N00B C00R C011 135.49(19) . . ?
C00D C00R C011 114.52(19) . . ?
C00U C00S C00F 118.18(19) . . ?
C00U C00S H00S 120.9 . . ?
C00F C00S H00S 120.9 . . ?
C00P C00T C00O 119.5(2) . . ?
C00P C00T H00T 120.3 . . ?
C00O C00T H00T 120.3 . . ?
C00I C00U C00S 121.5(2) . . ?
C00I C00U H00U 119.2 . . ?
C00S C00U H00U 119.2 . . ?
N009 C00V C00H 109.73(19) . . ?
N009 C00V C00W 135.8(2) . . ?
C00H C00V C00W 114.44(19) . . ?
C00V C00W C00Q 104.48(18) . . ?
C00V C00W C00N 103.31(17) . . ?
C00Q C00W C00N 104.98(17) . . ?
C00V C00W H00W 114.3 . . ?
C00Q C00W H00W 114.3 . . ?
C00N C00W H00W 114.3 . . ?
C016 C00X C00J 120.2(2) . . ?
C016 C00X H00X 119.9 . . ?
C00J C00X H00X 119.9 . . ?
C018 C00Y C013 120.1(2) . . ?
C018 C00Y C00M 125.4(2) . . ?
C013 C00Y C00M 114.49(19) . . ?
C017 C00Z C00Q 119.9(2) . . ?
C017 C00Z C012 125.8(2) . . ?
C00Q C00Z C012 114.2(2) . . ?
C013 C01A C01D 118.8(3) . . ?
C013 C01A H01A 120.6 . . ?
C01D C01A H01A 120.6 . . ?
C01C C01B C019 120.7(2) . . ?
C01C C01B H01B 119.6 . . ?
C019 C01B H01B 119.6 . . ?
C01B C01C C017 120.4(2) . . ?
C01B C01C H01C 119.8 . . ?
C017 C01C H01C 119.8 . . ?
C01E C01D C01A 120.8(2) . . ?
C01E C01D H01D 119.6 . . ?
C01A C01D H01D 119.6 . . ?
C01D C01E C018 120.7(2) . . ?
C01D C01E H01E 119.6 . . ?
C018 C01E H01E 119.6 . . ?
C00N C010 C016 119.6(2) . . ?
C00N C010 H010 120.2 . . ?
C016 C010 H010 120.2 . . ?
C00R C011 C013 103.91(18) . . ?
C00R C011 C00L 103.54(17) . . ?
C013 C011 C00L 105.24(17) . . ?
C00R C011 H011 114.3 . . ?
C013 C011 H011 114.3 . . ?
C00L C011 H011 114.3 . . ?
C00H C012 C00E 103.51(17) . . ?
C00H C012 C00Z 104.21(17) . . ?
C00E C012 C00Z 104.96(17) . . ?
C00H C012 H012 114.3 . . ?
C00E C012 H012 114.3 . . ?
C00Z C012 H012 114.3 . . ?
C01A C013 C00Y 120.7(2) . . ?
C01A C013 C011 125.3(2) . . ?
C00Y C013 C011 113.97(19) . . ?
C00L C014 C015 119.2(2) . . ?
C00L C014 H014 120.4 . . ?
C015 C014 H014 120.4 . . ?
C00O C015 C014 120.6(2) . . ?
C00O C015 H015 119.7 . . ?
C014 C015 H015 119.7 . . ?
C00X C016 C010 120.3(2) . . ?
C00X C016 H016 119.8 . . ?
C010 C016 H016 119.8 . . ?
C00Z C017 C01C 119.3(3) . . ?
C00Z C017 H017 120.4 . . ?
C01C C017 H017 120.4 . . ?
C00Y C018 C01E 118.8(3) . . ?
C00Y C018 H018 120.6 . . ?
C01E C018 H018 120.6 . . ?
C00Q C019 C01B 119.3(3) . . ?
C00Q C019 H019 120.3 . . ?
C01B C019 H019 120.3 . . ?
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
Cl01 C01F 1.755(3) . ?
Cl04 C01F 1.766(3) . ?
Cl05 C01F 1.752(3) . ?
C01F H01F 1.0000 . ?
Cl06 C01G 1.738(3) . ?
C01G Cl1 1.745(3) . ?
C01G Cl2 1.755(3) . ?
C01G H01G 1.0000 . ?
N00A C00D 1.323(3) . ?
N00A N008 1.359(2) . ?
N00B C00R 1.324(3) . ?
N00B N008 1.363(2) . ?
N00C C00H 1.323(3) . ?
N00C N007 1.355(2) . ?
N007 N009 1.358(2) . ?
N007 C00K 1.412(3) . ?
N008 C00F 1.415(3) . ?
N009 C00V 1.326(3) . ?
C00D C00R 1.405(3) . ?
C00D C00M 1.508(3) . ?
C00E C00J 1.382(3) . ?
C00E C00N 1.410(3) . ?
C00E C012 1.533(3) . ?
C00F C00G 1.384(3) . ?
C00F C00S 1.398(3) . ?
C00G C00K 1.392(3) . ?
C00G H00G 0.9500 . ?
C00H C00V 1.399(3) . ?
C00H C012 1.504(3) . ?
C00I C00U 1.389(3) . ?
C00I C00K 1.396(3) . ?
C00I H00I 0.9500 . ?
C00J C00X 1.394(3) . ?
C00J H00J 0.9500 . ?
C00L C014 1.383(3) . ?
C00L C00P 1.408(3) . ?
C00L C011 1.540(3) . ?
C00M C00Y 1.530(3) . ?
C00M C00P 1.532(3) . ?
C00M H00M 1.0000 . ?
C00N C010 1.381(3) . ?
C00N C00W 1.539(3) . ?
C00O C015 1.389(3) . ?
C00O C00T 1.391(3) . ?
C00O H00O 0.9500 . ?
C00P C00T 1.385(3) . ?
C00Q C019 1.385(3) . ?
C00Q C00Z 1.409(3) . ?
C00Q C00W 1.535(3) . ?
C00R C011 1.509(3) . ?
C00S C00U 1.394(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00W 1.511(3) . ?
C00W H00W 1.0000 . ?
C00X C016 1.389(3) . ?
C00X H00X 0.9500 . ?
C00Y C018 1.384(3) . ?
C00Y C013 1.405(3) . ?
C00Z C017 1.386(3) . ?
C00Z C012 1.534(3) . ?
C01A C013 1.386(3) . ?
C01A C01D 1.395(4) . ?
C01A H01A 0.9500 . ?
C01B C01C 1.382(4) . ?
C01B C019 1.390(4) . ?
C01B H01B 0.9500 . ?
C01C C017 1.399(4) . ?
C01C H01C 0.9500 . ?
C01D C01E 1.375(5) . ?
C01D H01D 0.9500 . ?
C01E C018 1.403(4) . ?
C01E H01E 0.9500 . ?
C010 C016 1.395(3) . ?
C010 H010 0.9500 . ?
C011 C013 1.532(3) . ?
C011 H011 1.0000 . ?
C012 H012 1.0000 . ?
C014 C015 1.397(3) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C01F H01F N009 1.00 2.26 3.240(3) 166.7 . yes
C01G H01G N00A 1.00 2.64 3.612(3) 163.8 1_655 yes
C01G H01G N008 1.00 2.52 3.482(3) 161.7 1_655 yes
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
C00H N00C N007 N009 0.6(2) . . . . ?
C00H N00C N007 C00K 179.48(19) . . . . ?
C00D N00A N008 N00B -0.6(2) . . . . ?
C00D N00A N008 C00F -179.16(19) . . . . ?
C00R N00B N008 N00A 0.1(2) . . . . ?
C00R N00B N008 C00F 178.64(19) . . . . ?
N00C N007 N009 C00V -0.3(2) . . . . ?
C00K N007 N009 C00V -179.16(19) . . . . ?
N008 N00A C00D C00R 0.9(2) . . . . ?
N008 N00A C00D C00M 179.9(2) . . . . ?
N00A N008 C00F C00G -168.61(19) . . . . ?
N00B N008 C00F C00G 12.9(3) . . . . ?
N00A N008 C00F C00S 11.5(3) . . . . ?
N00B N008 C00F C00S -166.93(19) . . . . ?
C00S C00F C00G C00K 1.9(3) . . . . ?
N008 C00F C00G C00K -178.01(19) . . . . ?
N007 N00C C00H C00V -0.6(2) . . . . ?
N007 N00C C00H C012 -178.1(2) . . . . ?
C00N C00E C00J C00X -0.5(3) . . . . ?
C012 C00E C00J C00X 179.1(2) . . . . ?
C00F C00G C00K C00I -1.9(3) . . . . ?
C00F C00G C00K N007 178.14(19) . . . . ?
C00U C00I C00K C00G 0.8(3) . . . . ?
C00U C00I C00K N007 -179.2(2) . . . . ?
N00C N007 C00K C00G -8.2(3) . . . . ?
N009 N007 C00K C00G 170.52(19) . . . . ?
N00C N007 C00K C00I 171.8(2) . . . . ?
N009 N007 C00K C00I -9.5(3) . . . . ?
N00A C00D C00M C00Y 127.1(3) . . . . ?
C00R C00D C00M C00Y -53.9(2) . . . . ?
N00A C00D C00M C00P -123.3(3) . . . . ?
C00R C00D C00M C00P 55.7(2) . . . . ?
C00J C00E C00N C010 -0.4(3) . . . . ?
C012 C00E C00N C010 179.92(19) . . . . ?
C00J C00E C00N C00W -179.46(19) . . . . ?
C012 C00E C00N C00W 0.9(3) . . . . ?
C014 C00L C00P C00T 0.6(3) . . . . ?
C011 C00L C00P C00T -179.14(19) . . . . ?
C014 C00L C00P C00M 179.92(19) . . . . ?
C011 C00L C00P C00M 0.2(3) . . . . ?
C00D C00M C00P C00T 124.2(2) . . . . ?
C00Y C00M C00P C00T -126.7(2) . . . . ?
C00D C00M C00P C00L -55.1(2) . . . . ?
C00Y C00M C00P C00L 54.0(2) . . . . ?
N008 N00B C00R C00D 0.5(2) . . . . ?
N008 N00B C00R C011 -179.0(2) . . . . ?
N00A C00D C00R N00B -0.9(3) . . . . ?
C00M C00D C00R N00B 179.81(18) . . . . ?
N00A C00D C00R C011 178.67(18) . . . . ?
C00M C00D C00R C011 -0.6(3) . . . . ?
C00G C00F C00S C00U -0.8(3) . . . . ?
N008 C00F C00S C00U 179.08(19) . . . . ?
C00L C00P C00T C00O 0.4(3) . . . . ?
C00M C00P C00T C00O -178.9(2) . . . . ?
C015 C00O C00T C00P -1.2(3) . . . . ?
C00K C00I C00U C00S 0.3(3) . . . . ?
C00F C00S C00U C00I -0.3(3) . . . . ?
N007 N009 C00V C00H -0.1(2) . . . . ?
N007 N009 C00V C00W 177.4(2) . . . . ?
N00C C00H C00V N009 0.5(3) . . . . ?
C012 C00H C00V N009 178.51(18) . . . . ?
N00C C00H C00V C00W -177.59(18) . . . . ?
C012 C00H C00V C00W 0.4(3) . . . . ?
N009 C00V C00W C00Q 128.0(3) . . . . ?
C00H C00V C00W C00Q -54.6(2) . . . . ?
N009 C00V C00W C00N -122.4(3) . . . . ?
C00H C00V C00W C00N 55.0(2) . . . . ?
C019 C00Q C00W C00V -128.1(2) . . . . ?
C00Z C00Q C00W C00V 53.4(2) . . . . ?
C019 C00Q C00W C00N 123.5(2) . . . . ?
C00Z C00Q C00W C00N -54.9(2) . . . . ?
C010 C00N C00W C00V 125.7(2) . . . . ?
C00E C00N C00W C00V -55.3(2) . . . . ?
C010 C00N C00W C00Q -125.0(2) . . . . ?
C00E C00N C00W C00Q 53.9(2) . . . . ?
C00E C00J C00X C016 0.6(3) . . . . ?
C00D C00M C00Y C018 -127.5(2) . . . . ?
C00P C00M C00Y C018 124.1(2) . . . . ?
C00D C00M C00Y C013 53.5(2) . . . . ?
C00P C00M C00Y C013 -54.8(2) . . . . ?
C019 C00Q C00Z C017 1.5(3) . . . . ?
C00W C00Q C00Z C017 -179.94(19) . . . . ?
C019 C00Q C00Z C012 -177.62(19) . . . . ?
C00W C00Q C00Z C012 0.9(3) . . . . ?
C019 C01B C01C C017 0.4(4) . . . . ?
C013 C01A C01D C01E 0.2(4) . . . . ?
C01A C01D C01E C018 0.1(4) . . . . ?
C00E C00N C010 C016 1.2(3) . . . . ?
C00W C00N C010 C016 -179.9(2) . . . . ?
N00B C00R C011 C013 -125.4(3) . . . . ?
C00D C00R C011 C013 55.1(2) . . . . ?
N00B C00R C011 C00L 124.8(3) . . . . ?
C00D C00R C011 C00L -54.6(2) . . . . ?
C014 C00L C011 C00R -125.1(2) . . . . ?
C00P C00L C011 C00R 54.6(2) . . . . ?
C014 C00L C011 C013 126.1(2) . . . . ?
C00P C00L C011 C013 -54.2(2) . . . . ?
N00C C00H C012 C00E 122.0(3) . . . . ?
C00V C00H C012 C00E -55.4(2) . . . . ?
N00C C00H C012 C00Z -128.5(3) . . . . ?
C00V C00H C012 C00Z 54.2(2) . . . . ?
C00J C00E C012 C00H -125.5(2) . . . . ?
C00N C00E C012 C00H 54.1(2) . . . . ?
C00J C00E C012 C00Z 125.5(2) . . . . ?
C00N C00E C012 C00Z -54.9(2) . . . . ?
C017 C00Z C012 C00H 126.3(2) . . . . ?
C00Q C00Z C012 C00H -54.6(2) . . . . ?
C017 C00Z C012 C00E -125.2(2) . . . . ?
C00Q C00Z C012 C00E 53.9(2) . . . . ?
C01D C01A C013 C00Y -1.1(3) . . . . ?
C01D C01A C013 C011 178.8(2) . . . . ?
C018 C00Y C013 C01A 1.8(3) . . . . ?
C00M C00Y C013 C01A -179.2(2) . . . . ?
C018 C00Y C013 C011 -178.2(2) . . . . ?
C00M C00Y C013 C011 0.8(3) . . . . ?
C00R C011 C013 C01A 125.1(2) . . . . ?
C00L C011 C013 C01A -126.4(2) . . . . ?
C00R C011 C013 C00Y -55.0(2) . . . . ?
C00L C011 C013 C00Y 53.5(2) . . . . ?
C00P C00L C014 C015 -0.7(3) . . . . ?
C011 C00L C014 C015 179.0(2) . . . . ?
C00T C00O C015 C014 1.1(3) . . . . ?
C00L C014 C015 C00O -0.2(3) . . . . ?
C00J C00X C016 C010 0.2(3) . . . . ?
C00N C010 C016 C00X -1.1(3) . . . . ?
C00Q C00Z C017 C01C -1.6(3) . . . . ?
C012 C00Z C017 C01C 177.5(2) . . . . ?
C01B C01C C017 C00Z 0.6(3) . . . . ?
C013 C00Y C018 C01E -1.5(3) . . . . ?
C00M C00Y C018 C01E 179.7(2) . . . . ?
C01D C01E C018 C00Y 0.5(4) . . . . ?
C00Z C00Q C019 C01B -0.5(3) . . . . ?
C00W C00Q C019 C01B -178.9(2) . . . . ?
C01C C01B C019 C00Q -0.5(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307378
