#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/07/7120702.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_7120702
loop_
_publ_author_name
'Ramana Reddy, Mittapalli'
'Namashivaya, Siva Senkar R.'
'Oshchepkov, Aleksandr S.'
'Shumilova, Tatiana A.'
'Rueffer, Tobias'
'Lang, Heinrich'
'Kataev, Evgeny'
_publ_section_title
;
 Selective recognition of oxalate in water: effect of pH on binding
 strength and sensing mechanisms
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06955C
_journal_year                    2017
_chemical_formula_sum            'C53 H89 N8 O29'
_chemical_formula_weight         1302.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.93(2)
_cell_angle_beta                 91.120(19)
_cell_angle_gamma                105.831(16)
_cell_formula_units_Z            2
_cell_length_a                   12.842(3)
_cell_length_b                   14.680(3)
_cell_length_c                   18.010(5)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.4420
_cell_measurement_theta_min      3.4770
_cell_volume                     3087.9(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21324
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         61.999
_diffrn_reflns_theta_min         3.310
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         21324
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10446
_reflns_number_total             21324
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9783° 
 around [0.02 0.02 1.00] (reciprocal) or [0.18 0.41 0.90] (direct)
Component 3 rotated by -179.8427° 
 around [0.01 -0.00 1.00] (reciprocal) or [0.15 0.38 0.91] (direct)
;
_cod_data_source_file            c7cc06955c2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3087.9(13)
_cod_database_code               7120702
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.818
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_twin_items               3
_oxdiff_twin_integration_method  simultaneous
_shelxl_version_number           2013-4
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
C1 C 0.6009(7) 0.1398(6) 0.0479(4) 0.039(2) Uani 1 1 d . .
C2 C 0.5634(7) 0.1563(6) 0.1227(4) 0.0367(19) Uani 1 1 d . .
C3 C 0.5134(7) 0.2329(6) 0.1575(5) 0.039(2) Uani 1 1 d . .
H3 H 0.5044 0.2743 0.1295 0.047 Uiso 1 1 calc R U
C4 C 0.4790(7) 0.2476(7) 0.2291(5) 0.045(2) Uani 1 1 d . .
H4 H 0.4495 0.3001 0.2502 0.054 Uiso 1 1 calc R U
C5 C 0.4874(7) 0.1837(7) 0.2725(5) 0.046(2) Uani 1 1 d . .
H5 H 0.4628 0.1937 0.3218 0.055 Uiso 1 1 calc R U
C6 C 0.5316(7) 0.1075(7) 0.2418(5) 0.044(2) Uani 1 1 d . .
H6 H 0.5371 0.0665 0.2711 0.053 Uiso 1 1 calc R U
C7 C 0.5701(7) 0.0884(6) 0.1658(4) 0.0370(19) Uani 1 1 d . .
C8 C 0.6134(7) 0.0097(6) 0.1336(4) 0.040(2) Uani 1 1 d . .
C9 C 0.6536(7) -0.0045(6) 0.0594(4) 0.0370(19) Uani 1 1 d . .
C10 C 0.7031(7) -0.0821(6) 0.0247(4) 0.040(2) Uani 1 1 d . .
H10 H 0.7098 -0.1248 0.0523 0.048 Uiso 1 1 calc R U
C11 C 0.7400(8) -0.0953(7) -0.0459(5) 0.049(2) Uani 1 1 d . .
H11 H 0.7733 -0.1453 -0.0659 0.059 Uiso 1 1 calc R U
C12 C 0.7280(7) -0.0332(7) -0.0894(5) 0.047(2) Uani 1 1 d . .
H12 H 0.7513 -0.0440 -0.1391 0.056 Uiso 1 1 calc R U
C13 C 0.6838(7) 0.0410(6) -0.0604(5) 0.043(2) Uani 1 1 d . .
H13 H 0.6777 0.0810 -0.0905 0.051 Uiso 1 1 calc R U
C14 C 0.6454(7) 0.0615(6) 0.0157(4) 0.0355(19) Uani 1 1 d . .
C15 C 0.5899(7) 0.2065(6) 0.0000(5) 0.0392(19) Uani 1 1 d . .
H15A H 0.5649 0.1650 -0.0542 0.047 Uiso 1 1 calc R U
H15B H 0.5351 0.2391 0.0197 0.047 Uiso 1 1 calc R U
C16 C 0.7436(7) 0.3558(6) 0.0822(4) 0.0373(19) Uani 1 1 d . .
H16A H 0.7703 0.3207 0.1125 0.045 Uiso 1 1 calc R U
H16B H 0.6892 0.3833 0.1097 0.045 Uiso 1 1 calc R U
C17 C 0.8358(7) 0.4382(6) 0.0727(4) 0.0367(19) Uani 1 1 d . .
H17A H 0.8824 0.4089 0.0371 0.044 Uiso 1 1 calc R U
H17B H 0.8065 0.4786 0.0493 0.044 Uiso 1 1 calc R U
C18 C 0.8458(7) 0.5700(6) 0.1971(5) 0.0372(19) Uani 1 1 d . .
H18A H 0.7679 0.5373 0.1872 0.045 Uiso 1 1 calc R U
H18B H 0.8598 0.6303 0.1826 0.045 Uiso 1 1 calc R U
C19 C 0.8811(7) 0.5981(6) 0.2823(5) 0.040(2) Uani 1 1 d . .
H19A H 0.8476 0.6481 0.3114 0.048 Uiso 1 1 calc R U
H19B H 0.9594 0.6284 0.2917 0.048 Uiso 1 1 calc R U
C20 C 0.7317(7) 0.4619(6) 0.3058(5) 0.041(2) Uani 1 1 d . .
H20A H 0.7102 0.4069 0.2566 0.049 Uiso 1 1 calc R U
H20B H 0.6934 0.5100 0.3045 0.049 Uiso 1 1 calc R U
C21 C 0.6991(7) 0.4227(6) 0.3725(5) 0.0396(19) Uani 1 1 d . .
C22 C 0.6024(7) 0.4313(6) 0.4031(5) 0.042(2) Uani 1 1 d . .
H22 H 0.5606 0.4637 0.3839 0.050 Uiso 1 1 calc R U
C23 C 0.5677(8) 0.3916(7) 0.4625(5) 0.044(2) Uani 1 1 d . .
H23 H 0.5017 0.3955 0.4814 0.052 Uiso 1 1 calc R U
C24 C 0.6304(7) 0.3466(6) 0.4935(5) 0.041(2) Uani 1 1 d . .
H24 H 0.6079 0.3220 0.5342 0.050 Uiso 1 1 calc R U
C25 C 0.7279(7) 0.3381(6) 0.4634(4) 0.0381(19) Uani 1 1 d . .
C26 C 0.7614(7) 0.3763(6) 0.4043(5) 0.040(2) Uani 1 1 d . .
H26 H 0.8270 0.3712 0.3850 0.048 Uiso 1 1 calc R U
C27 C 0.7967(8) 0.2877(6) 0.4962(5) 0.042(2) Uani 1 1 d . .
H27A H 0.8730 0.3190 0.4940 0.051 Uiso 1 1 calc R U
H27B H 0.7857 0.2965 0.5508 0.051 Uiso 1 1 calc R U
C28 C 0.8296(8) 0.1267(7) 0.4878(5) 0.043(2) Uani 1 1 d . .
H28A H 0.8116 0.1347 0.5410 0.052 Uiso 1 1 calc R U
H28B H 0.9071 0.1587 0.4906 0.052 Uiso 1 1 calc R U
C29 C 0.8049(7) 0.0166(6) 0.4427(4) 0.0388(19) Uani 1 1 d . .
H29A H 0.8237 -0.0171 0.4774 0.047 Uiso 1 1 calc R U
H29B H 0.7273 -0.0112 0.4261 0.047 Uiso 1 1 calc R U
C30 C 0.6142(7) -0.0657(6) 0.1747(5) 0.0380(19) Uani 1 1 d . .
H30A H 0.5558 -0.0679 0.2080 0.046 Uiso 1 1 calc R U
H30B H 0.5992 -0.1314 0.1354 0.046 Uiso 1 1 calc R U
C31 C 0.7049(7) -0.1125(6) 0.2729(4) 0.0371(19) Uani 1 1 d . .
H31A H 0.6725 -0.1812 0.2394 0.045 Uiso 1 1 calc R U
H31B H 0.6555 -0.0957 0.3114 0.045 Uiso 1 1 calc R U
C32 C 0.8121(7) -0.1037(6) 0.3148(5) 0.0375(18) Uani 1 1 d . .
H32A H 0.7996 -0.1528 0.3420 0.045 Uiso 1 1 calc R U
H32B H 0.8612 -0.1201 0.2760 0.045 Uiso 1 1 calc R U
C33 C 0.9759(7) -0.0004(6) 0.3974(4) 0.0371(19) Uani 1 1 d . .
H33A H 0.9736 -0.0627 0.4063 0.044 Uiso 1 1 calc R U
H33B H 1.0019 0.0534 0.4469 0.044 Uiso 1 1 calc R U
C34 C 1.0565(7) 0.0160(6) 0.3382(5) 0.0394(19) Uani 1 1 d . .
H34A H 1.1189 -0.0055 0.3483 0.047 Uiso 1 1 calc R U
H34B H 1.0221 -0.0243 0.2855 0.047 Uiso 1 1 calc R U
C35 C 1.1654(7) 0.1370(6) 0.2806(4) 0.0390(19) Uani 1 1 d . .
H35A H 1.2270 0.1122 0.2855 0.047 Uiso 1 1 calc R U
H35B H 1.1247 0.0981 0.2295 0.047 Uiso 1 1 calc R U
C36 C 1.2066(7) 0.2448(7) 0.2852(4) 0.0377(19) Uani 1 1 d . .
C39 C 1.2878(8) 0.4434(7) 0.2891(5) 0.046(2) Uani 1 1 d . .
H39 H 1.3167 0.5092 0.2903 0.055 Uiso 1 1 calc R U
C40 C 1.2166(7) 0.3727(7) 0.2247(5) 0.042(2) Uani 1 1 d . .
C41 C 1.1779(7) 0.2748(7) 0.2236(5) 0.039(2) Uani 1 1 d . .
H41 H 1.1314 0.2276 0.1804 0.047 Uiso 1 1 calc R U
C42 C 1.1878(8) 0.4048(7) 0.1574(5) 0.045(2) Uani 1 1 d . .
H42A H 1.2537 0.4441 0.1436 0.053 Uiso 1 1 calc R U
H42B H 1.1559 0.3459 0.1120 0.053 Uiso 1 1 calc R U
C43 C 1.0864(7) 0.5021(6) 0.1118(4) 0.0376(19) Uani 1 1 d . .
H43A H 1.0571 0.4456 0.0644 0.045 Uiso 1 1 calc R U
H43B H 1.1536 0.5438 0.1016 0.045 Uiso 1 1 calc R U
C44 C 1.0061(7) 0.5617(6) 0.1320(5) 0.0368(19) Uani 1 1 d . .
H44A H 1.0373 0.6200 0.1780 0.044 Uiso 1 1 calc R U
H44B H 0.9934 0.5851 0.0888 0.044 Uiso 1 1 calc R U
C45 C 0.9094(7) 0.2504(6) 0.2183(4) 0.0368(19) Uani 1 1 d . .
C46 C 0.8827(8) 0.2140(6) 0.2894(4) 0.0374(19) Uani 1 1 d . .
C47 C 0.9570(8) 0.1871(6) -0.0276(5) 0.041(2) Uani 1 1 d . .
C48 C 0.9255(7) 0.2053(6) -0.1034(5) 0.0377(19) Uani 1 1 d . .
C49 C 1.2324(8) 0.3089(6) -0.0606(4) 0.041(2) Uani 1 1 d . .
C50 C 1.3571(8) 0.3418(6) -0.0392(5) 0.045(2) Uani 1 1 d . .
C51 C 1.2561(7) 0.2526(7) 0.5372(5) 0.0386(19) Uani 1 1 d . .
C52 C 1.3322(7) 0.1906(6) 0.4985(5) 0.0377(19) Uani 1 1 d . .
N1 N 0.6949(6) 0.2854(5) 0.0024(4) 0.0373(16) Uani 1 1 d D .
N6 N 0.7192(6) -0.0445(5) 0.2240(4) 0.0379(16) Uani 1 1 d D .
N5 N 0.8656(5) -0.0040(5) 0.3720(4) 0.0367(16) Uani 1 1 d . .
N2 N 0.9017(6) 0.5033(5) 0.1479(4) 0.0352(15) Uani 1 1 d . .
N7 N 1.0936(6) 0.1219(5) 0.3433(4) 0.0374(16) Uani 1 1 d D .
N8 N 1.1100(6) 0.4650(6) 0.1767(4) 0.0387(16) Uani 1 1 d D .
N4 N 0.7676(6) 0.1783(5) 0.4509(4) 0.0377(16) Uani 1 1 d D .
N3 N 0.8520(6) 0.5109(5) 0.3134(4) 0.0384(16) Uani 1 1 d D .
O1 O 0.9607(5) 0.2453(4) 0.3436(3) 0.0400(13) Uani 1 1 d . .
O2 O 0.7899(5) 0.1611(4) 0.2907(3) 0.0398(13) Uani 1 1 d . .
O1W O 1.0648(6) 0.4498(6) 0.4043(4) 0.0595(18) Uani 1 1 d D .
O3 O 0.9111(5) 0.1835(4) 0.1544(3) 0.0416(14) Uani 1 1 d . .
O2W O 0.9226(5) -0.0008(4) 0.1612(3) 0.0421(14) Uani 1 1 d D .
O4 O 0.9266(5) 0.3416(4) 0.2278(3) 0.0404(13) Uani 1 1 d . .
O3W O 0.5612(6) 0.5083(6) 0.1498(4) 0.0596(18) Uani 1 1 d D .
O5 O 0.9112(5) 0.2330(4) 0.0316(3) 0.0404(14) Uani 1 1 d D .
O4W O 0.3601(6) -0.1702(6) 0.1964(4) 0.0575(17) Uani 1 1 d D .
O6 O 1.0152(5) 0.1351(5) -0.0248(3) 0.0466(15) Uani 1 1 d . .
O5W O 1.3673(5) 0.5963(5) 0.0736(4) 0.0478(15) Uani 1 1 d D .
O7 O 0.9874(5) 0.1889(4) -0.1576(3) 0.0427(14) Uani 1 1 d . .
O6W O 0.8989(5) 0.2040(5) -0.2976(3) 0.0463(15) Uani 1 1 d D .
O8 O 0.8427(5) 0.2330(4) -0.1074(3) 0.0400(13) Uani 1 1 d . .
O7W O 1.2952(7) -0.0552(7) 0.3363(7) 0.101(4) Uani 1 1 d D .
O9 O 1.1741(6) 0.3577(5) -0.0271(3) 0.0509(16) Uani 1 1 d . .
O12W O 1.5856(6) 0.2472(6) 0.6892(4) 0.0558(17) Uani 1 1 d D .
O18 O 1.5500(5) 0.1116(5) 0.4769(4) 0.0523(16) Uani 1 1 d D .
O10 O 1.1945(5) 0.2244(4) -0.1209(3) 0.0411(14) Uani 1 1 d D .
O9W O 1.4825(6) 0.3870(6) 0.6949(4) 0.0637(19) Uani 1 1 d D .
O11 O 1.3883(6) 0.3895(6) 0.0304(4) 0.067(2) Uani 1 1 d . .
O10W O 1.0704(5) 0.3835(5) 0.5364(4) 0.0490(16) Uani 1 1 d D .
O12 O 1.4125(6) 0.3186(5) -0.0946(4) 0.0561(17) Uani 1 1 d . .
O11W O 0.8028(5) 0.3526(5) 0.7033(3) 0.0482(15) Uani 1 1 d D .
O13 O 1.4180(5) 0.2050(5) 0.5441(3) 0.0491(16) Uani 1 1 d D .
O14 O 1.2867(5) 0.3162(5) 0.6021(3) 0.0511(16) Uani 1 1 d . .
O15 O 1.1640(5) 0.2290(4) 0.4983(3) 0.0441(14) Uani 1 1 d . .
O16 O 1.3123(5) 0.1380(5) 0.4305(3) 0.0484(16) Uani 1 1 d . .
C53 C 1.5245(7) 0.0176(7) 0.4651(5) 0.045(2) Uani 1 1 d . .
O17 O 1.5359(6) -0.0451(5) 0.4048(4) 0.0545(17) Uani 1 1 d . .
C38 C 1.3148(7) 0.4137(7) 0.3515(5) 0.045(2) Uani 1 1 d . .
H38 H 1.3603 0.4608 0.3952 0.054 Uiso 1 1 calc R U
C37 C 1.2753(7) 0.3163(7) 0.3493(5) 0.042(2) Uani 1 1 d . .
H37 H 1.2948 0.2978 0.3913 0.050 Uiso 1 1 calc R U
H4N H 0.780(8) 0.172(8) 0.396(2) 0.06(3) Uiso 1 1 d D .
H17W H 1.447(8) 0.369(8) 0.738(4) 0.07(4) Uiso 1 1 d D .
H23W H 1.555(11) 0.181(5) 0.651(6) 0.12(5) Uiso 1 1 d D .
H13W H 1.325(12) 0.013(4) 0.374(5) 0.13(6) Uiso 1 1 d D .
H5O H 0.934(7) 0.221(7) 0.079(3) 0.05(3) Uiso 1 1 d D .
H3W H 0.918(9) 0.058(4) 0.148(5) 0.06(3) Uiso 1 1 d D .
H10O H 1.115(3) 0.209(8) -0.133(5) 0.06(3) Uiso 1 1 d D .
H6N H 0.741(8) 0.021(4) 0.262(4) 0.06(3) Uiso 1 1 d D .
H6N1 H 0.771(6) -0.063(8) 0.189(5) 0.06(3) Uiso 1 1 d D .
H1N H 0.752(4) 0.260(4) -0.021(3) 0.007(15) Uiso 1 1 d D .
H3N1 H 0.874(6) 0.532(6) 0.370(2) 0.03(2) Uiso 1 1 d D .
H7W H 0.375(9) -0.207(13) 0.230(11) 0.26(13) Uiso 1 1 d D .
H3N H 0.890(5) 0.464(4) 0.288(3) 0.019(18) Uiso 1 1 d D .
H4N1 H 0.691(3) 0.149(7) 0.455(5) 0.05(3) Uiso 1 1 d D .
H1N1 H 0.688(9) 0.320(7) -0.035(5) 0.07(3) Uiso 1 1 d D .
H5W H 0.496(6) 0.460(8) 0.117(6) 0.09(4) Uiso 1 1 d D .
H7N H 1.035(5) 0.149(6) 0.339(4) 0.04(2) Uiso 1 1 d D .
H12W H 0.835(5) 0.147(4) -0.307(4) 0.04(2) Uiso 1 1 d D .
H11W H 0.919(6) 0.220(6) -0.242(2) 0.04(2) Uiso 1 1 d D .
H2OW H 1.092(6) 0.334(6) 0.519(4) 0.011(18) Uiso 1 1 d . .
H10W H 1.446(3) 0.631(6) 0.083(5) 0.05(3) Uiso 1 1 d D .
H18W H 1.430(8) 0.351(11) 0.648(4) 0.13(6) Uiso 1 1 d D .
H24W H 1.549(9) 0.281(6) 0.695(5) 0.04(3) Uiso 1 1 d D .
H19W H 1.066(12) 0.413(10) 0.495(6) 0.11(5) Uiso 1 1 d D .
H8N H 1.043(4) 0.426(5) 0.187(4) 0.03(2) Uiso 1 1 d D .
H8N1 H 1.139(7) 0.519(5) 0.224(3) 0.04(2) Uiso 1 1 d D .
H21W H 0.830(7) 0.294(5) 0.698(6) 0.09(4) Uiso 1 1 d D .
H8W H 0.2818(19) -0.200(6) 0.182(4) 0.04(2) Uiso 1 1 d D .
H22W H 0.725(3) 0.320(6) 0.700(5) 0.06(3) Uiso 1 1 d D .
H14W H 1.315(12) -0.046(9) 0.286(3) 0.10(6) Uiso 1 1 d D .
H7N1 H 1.131(5) 0.162(5) 0.395(2) 0.03(2) Uiso 1 1 d D .
H9W H 1.365(8) 0.526(3) 0.051(6) 0.07(3) Uiso 1 1 d D .
H6W H 0.585(17) 0.553(14) 0.119(10) 0.30(16) Uiso 1 1 d D .
H4W H 0.909(11) -0.053(6) 0.110(3) 0.11(5) Uiso 1 1 d D .
H2W H 1.029(19) 0.385(14) 0.364(13) 0.4(2) Uiso 1 1 d D .
H1W H 1.133(7) 0.473(13) 0.382(8) 0.14(6) Uiso 1 1 d D .
H18O H 1.500(13) 0.149(8) 0.504(13) 0.29(14) Uiso 1 1 d 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'
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_3
C14 C1 C2 121.4(8) .
C14 C1 C15 118.8(7) .
C2 C1 C15 119.8(8) .
C1 C2 C3 123.9(8) .
C1 C2 C7 118.7(7) .
C3 C2 C7 117.3(7) .
C4 C3 C2 122.9(8) .
C4 C3 H3 118.6 .
C2 C3 H3 118.6 .
C3 C4 C5 120.3(8) .
C3 C4 H4 119.8 .
C5 C4 H4 119.8 .
C6 C5 C4 119.8(8) .
C6 C5 H5 120.1 .
C4 C5 H5 120.1 .
C5 C6 C7 122.4(8) .
C5 C6 H6 118.8 .
C7 C6 H6 118.8 .
C8 C7 C6 122.6(8) .
C8 C7 C2 120.2(7) .
C6 C7 C2 117.2(8) .
C7 C8 C9 120.6(8) .
C7 C8 C30 121.1(7) .
C9 C8 C30 118.2(7) .
C8 C9 C10 123.0(8) .
C8 C9 C14 119.5(8) .
C10 C9 C14 117.6(7) .
C11 C10 C9 122.5(8) .
C11 C10 H10 118.8 .
C9 C10 H10 118.8 .
C10 C11 C12 119.6(8) .
C10 C11 H11 120.2 .
C12 C11 H11 120.2 .
C13 C12 C11 121.0(8) .
C13 C12 H12 119.5 .
C11 C12 H12 119.5 .
C12 C13 C14 122.4(8) .
C12 C13 H13 118.8 .
C14 C13 H13 118.8 .
C1 C14 C13 123.5(8) .
C1 C14 C9 119.7(7) .
C13 C14 C9 116.8(7) .
N1 C15 C1 113.4(7) .
N1 C15 H15A 108.9 .
C1 C15 H15A 108.9 .
N1 C15 H15B 108.9 .
C1 C15 H15B 108.9 .
H15A C15 H15B 107.7 .
N1 C16 C17 108.0(6) .
N1 C16 H16A 110.1 .
C17 C16 H16A 110.1 .
N1 C16 H16B 110.1 .
C17 C16 H16B 110.1 .
H16A C16 H16B 108.4 .
N2 C17 C16 112.7(6) .
N2 C17 H17A 109.0 .
C16 C17 H17A 109.0 .
N2 C17 H17B 109.0 .
C16 C17 H17B 109.0 .
H17A C17 H17B 107.8 .
N2 C18 C19 112.7(7) .
N2 C18 H18A 109.1 .
C19 C18 H18A 109.1 .
N2 C18 H18B 109.1 .
C19 C18 H18B 109.1 .
H18A C18 H18B 107.8 .
C18 C19 N3 113.6(6) .
C18 C19 H19A 108.8 .
N3 C19 H19A 108.8 .
C18 C19 H19B 108.8 .
N3 C19 H19B 108.8 .
H19A C19 H19B 107.7 .
N3 C20 C21 112.2(7) .
N3 C20 H20A 109.2 .
C21 C20 H20A 109.2 .
N3 C20 H20B 109.2 .
C21 C20 H20B 109.2 .
H20A C20 H20B 107.9 .
C22 C21 C26 118.4(8) .
C22 C21 C20 119.0(8) .
C26 C21 C20 122.5(8) .
C21 C22 C23 120.1(8) .
C21 C22 H22 119.9 .
C23 C22 H22 119.9 .
C24 C23 C22 120.6(8) .
C24 C23 H23 119.7 .
C22 C23 H23 119.7 .
C23 C24 C25 119.6(8) .
C23 C24 H24 120.2 .
C25 C24 H24 120.2 .
C26 C25 C24 119.7(8) .
C26 C25 C27 120.2(8) .
C24 C25 C27 120.1(8) .
C25 C26 C21 121.4(8) .
C25 C26 H26 119.3 .
C21 C26 H26 119.3 .
N4 C27 C25 111.0(7) .
N4 C27 H27A 109.4 .
C25 C27 H27A 109.4 .
N4 C27 H27B 109.4 .
C25 C27 H27B 109.4 .
H27A C27 H27B 108.0 .
N4 C28 C29 112.7(7) .
N4 C28 H28A 109.0 .
C29 C28 H28A 109.0 .
N4 C28 H28B 109.0 .
C29 C28 H28B 109.0 .
H28A C28 H28B 107.8 .
N5 C29 C28 113.1(7) .
N5 C29 H29A 109.0 .
C28 C29 H29A 109.0 .
N5 C29 H29B 109.0 .
C28 C29 H29B 109.0 .
H29A C29 H29B 107.8 .
N6 C30 C8 114.6(7) .
N6 C30 H30A 108.6 .
C8 C30 H30A 108.6 .
N6 C30 H30B 108.6 .
C8 C30 H30B 108.6 .
H30A C30 H30B 107.6 .
N6 C31 C32 111.8(7) .
N6 C31 H31A 109.3 .
C32 C31 H31A 109.3 .
N6 C31 H31B 109.3 .
C32 C31 H31B 109.3 .
H31A C31 H31B 107.9 .
N5 C32 C31 114.3(7) .
N5 C32 H32A 108.7 .
C31 C32 H32A 108.7 .
N5 C32 H32B 108.7 .
C31 C32 H32B 108.7 .
H32A C32 H32B 107.6 .
N5 C33 C34 113.4(6) .
N5 C33 H33A 108.9 .
C34 C33 H33A 108.9 .
N5 C33 H33B 108.9 .
C34 C33 H33B 108.9 .
H33A C33 H33B 107.7 .
N7 C34 C33 111.1(7) .
N7 C34 H34A 109.4 .
C33 C34 H34A 109.4 .
N7 C34 H34B 109.4 .
C33 C34 H34B 109.4 .
H34A C34 H34B 108.0 .
C36 C35 N7 112.7(7) .
C36 C35 H35A 109.1 .
N7 C35 H35A 109.1 .
C36 C35 H35B 109.1 .
N7 C35 H35B 109.1 .
H35A C35 H35B 107.8 .
C37 C36 C41 118.3(8) .
C37 C36 C35 121.6(8) .
C41 C36 C35 120.1(8) .
C38 C39 C40 119.1(8) .
C38 C39 H39 120.4 .
C40 C39 H39 120.4 .
C41 C40 C39 119.0(8) .
C41 C40 C42 121.9(8) .
C39 C40 C42 119.0(8) .
C40 C41 C36 121.8(8) .
C40 C41 H41 119.1 .
C36 C41 H41 119.1 .
N8 C42 C40 112.1(7) .
N8 C42 H42A 109.2 .
C40 C42 H42A 109.2 .
N8 C42 H42B 109.2 .
C40 C42 H42B 109.2 .
H42A C42 H42B 107.9 .
N8 C43 C44 111.4(6) .
N8 C43 H43A 109.3 .
C44 C43 H43A 109.3 .
N8 C43 H43B 109.3 .
C44 C43 H43B 109.3 .
H43A C43 H43B 108.0 .
N2 C44 C43 112.6(7) .
N2 C44 H44A 109.1 .
C43 C44 H44A 109.1 .
N2 C44 H44B 109.1 .
C43 C44 H44B 109.1 .
H44A C44 H44B 107.8 .
O4 C45 O3 125.7(8) .
O4 C45 C46 118.3(7) .
O3 C45 C46 116.0(8) .
O2 C46 O1 125.7(8) .
O2 C46 C45 119.7(7) .
O1 C46 C45 114.6(8) .
O6 C47 O5 125.7(8) .
O6 C47 C48 123.1(7) .
O5 C47 C48 111.2(8) .
O8 C48 O7 125.8(7) .
O8 C48 C47 118.3(7) .
O7 C48 C47 115.9(8) .
O9 C49 O10 122.8(8) .
O9 C49 C50 123.0(8) .
O10 C49 C50 114.2(7) .
O11 C50 O12 128.8(9) .
O11 C50 C49 114.7(8) .
O12 C50 C49 116.5(7) .
O14 C51 O15 125.9(8) .
O14 C51 C52 119.0(7) .
O15 C51 C52 115.0(7) .
O16 C52 O13 125.3(8) .
O16 C52 C51 120.9(8) .
O13 C52 C51 113.8(7) .
C16 N1 C15 115.2(6) .
C16 N1 H1N 106(4) .
C15 N1 H1N 115(4) .
C16 N1 H1N1 113(6) .
C15 N1 H1N1 111(7) .
H1N N1 H1N1 96(7) .
C31 N6 C30 110.1(6) .
C31 N6 H6N 103(6) .
C30 N6 H6N 113(6) .
C31 N6 H6N1 105(6) .
C30 N6 H6N1 107(6) .
H6N N6 H6N1 117(9) .
C33 N5 C32 108.6(6) .
C33 N5 C29 108.6(6) .
C32 N5 C29 111.3(6) .
C18 N2 C44 110.3(6) .
C18 N2 C17 112.5(6) .
C44 N2 C17 109.3(6) .
C34 N7 C35 111.3(6) .
C34 N7 H7N 113(5) .
C35 N7 H7N 108(5) .
C34 N7 H7N1 110(5) .
C35 N7 H7N1 111(5) .
H7N N7 H7N1 103(5) .
C42 N8 C43 112.3(6) .
C42 N8 H8N 110(5) .
C43 N8 H8N 108(5) .
C42 N8 H8N1 109(6) .
C43 N8 H8N1 111(6) .
H8N N8 H8N1 107(7) .
C27 N4 C28 110.9(6) .
C27 N4 H4N 107(6) .
C28 N4 H4N 114(6) .
C27 N4 H4N1 108(6) .
C28 N4 H4N1 105(6) .
H4N N4 H4N1 111(8) .
C20 N3 C19 113.3(7) .
C20 N3 H3N1 103(5) .
C19 N3 H3N1 112(5) .
C20 N3 H3N 111(4) .
C19 N3 H3N 110(4) .
H3N1 N3 H3N 107(6) .
H2W O1W H1W 102(6) .
H3W O2W H4W 103(5) .
H5W O3W H6W 101(6) .
C47 O5 H5O 109(6) .
H7W O4W H8W 101(4) .
H10W O5W H9W 103(5) .
H12W O6W H11W 101(5) .
H13W O7W H14W 102(5) .
H23W O12W H24W 115(9) .
C53 O18 H18O 119(5) .
C49 O10 H10O 110(6) .
H17W O9W H18W 106(6) .
H2OW O10W H19W 109(10) .
H21W O11W H22W 99(5) .
C52 O13 H18O 114(10) .
O17 C53 O18 124.8(9) .
O17 C53 C53 119.4(11) 2_856
O18 C53 C53 115.7(10) 2_856
C37 C38 C39 120.9(8) .
C37 C38 H38 119.6 .
C39 C38 H38 119.6 .
C38 C37 C36 120.8(8) .
C38 C37 H37 119.6 .
C36 C37 H37 119.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.396(12) .
C1 C2 1.411(11) .
C1 C15 1.521(12) .
C2 C3 1.430(12) .
C2 C7 1.458(12) .
C3 C4 1.344(12) .
C3 H3 0.9300 .
C4 C5 1.417(13) .
C4 H4 0.9300 .
C5 C6 1.362(13) .
C5 H5 0.9300 .
C6 C7 1.436(12) .
C6 H6 0.9300 .
C7 C8 1.391(12) .
C8 C9 1.418(12) .
C8 C30 1.510(12) .
C9 C10 1.437(12) .
C9 C14 1.445(12) .
C10 C11 1.342(12) .
C10 H10 0.9300 .
C11 C12 1.408(14) .
C11 H11 0.9300 .
C12 C13 1.334(13) .
C12 H12 0.9300 .
C13 C14 1.437(12) .
C13 H13 0.9300 .
C15 N1 1.509(11) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N1 1.492(10) .
C16 C17 1.499(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N2 1.476(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N2 1.460(10) .
C18 C19 1.488(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N3 1.509(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N3 1.499(11) .
C20 C21 1.504(12) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.390(12) .
C21 C26 1.397(12) .
C22 C23 1.395(13) .
C22 H22 0.9300 .
C23 C24 1.376(13) .
C23 H23 0.9300 .
C24 C25 1.395(12) .
C24 H24 0.9300 .
C25 C26 1.375(12) .
C25 C27 1.510(12) .
C26 H26 0.9300 .
C27 N4 1.496(11) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N4 1.507(11) .
C28 C29 1.508(12) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N5 1.501(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N6 1.502(11) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N6 1.502(11) .
C31 C32 1.512(11) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N5 1.473(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N5 1.463(11) .
C33 C34 1.527(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N7 1.469(11) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.500(12) .
C35 N7 1.504(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.386(12) .
C36 C41 1.392(12) .
C39 C38 1.392(13) .
C39 C40 1.400(13) .
C39 H39 0.9300 .
C40 C41 1.380(13) .
C40 C42 1.503(12) .
C41 H41 0.9300 .
C42 N8 1.485(11) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N8 1.491(11) .
C43 C44 1.506(12) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 N2 1.467(10) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 O4 1.252(10) .
C45 O3 1.267(10) .
C45 C46 1.543(12) .
C46 O2 1.238(10) .
C46 O1 1.266(10) .
C47 O6 1.216(11) .
C47 O5 1.317(10) .
C47 C48 1.536(12) .
C48 O8 1.247(10) .
C48 O7 1.277(10) .
C49 O9 1.217(11) .
C49 O10 1.333(10) .
C49 C50 1.544(13) .
C50 O11 1.230(10) .
C50 O12 1.252(11) .
C51 O14 1.226(10) .
C51 O15 1.266(10) .
C51 C52 1.546(12) .
C52 O16 1.208(9) .
C52 O13 1.289(11) .
N1 H1N 0.96(3) .
N1 H1N1 0.97(3) .
N6 H6N 0.96(3) .
N6 H6N1 0.97(3) .
N7 H7N 0.96(3) .
N7 H7N1 0.96(3) .
N8 H8N 0.95(3) .
N8 H8N1 0.95(3) .
N4 H4N 0.98(3) .
N4 H4N1 0.97(3) .
N3 H3N1 0.98(3) .
N3 H3N 0.96(3) .
O1W H2W 0.98(3) .
O1W H1W 0.98(3) .
O2W H3W 0.98(2) .
O2W H4W 0.97(3) .
O3W H5W 0.97(3) .
O3W H6W 0.97(3) .
O5 H5O 0.98(3) .
O4W H7W 0.98(2) .
O4W H8W 0.975(18) .
O5W H10W 0.98(3) .
O5W H9W 0.98(3) .
O6W H12W 0.97(3) .
O6W H11W 0.98(3) .
O7W H13W 0.988(18) .
O7W H14W 0.99(3) .
O12W H23W 0.97(2) .
O12W H24W 0.75(8) .
O18 C53 1.275(11) .
O18 H18O 0.993(19) .
O10 H10O 0.98(3) .
O9W H17W 0.98(2) .
O9W H18W 0.98(3) .
O10W H2OW 0.82(8) .
O10W H19W 0.97(3) .
O11W H21W 0.99(3) .
O11W H22W 0.98(3) .
C53 O17 1.230(11) .
C53 C53 1.578(18) 2_856
C38 C37 1.369(13) .
C38 H38 0.9300 .
C37 H37 0.9300 .
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
C14 C1 C2 C3 -177.7(8)
C15 C1 C2 C3 0.6(12)
C14 C1 C2 C7 -1.1(12)
C15 C1 C2 C7 177.1(7)
C1 C2 C3 C4 -179.5(8)
C7 C2 C3 C4 3.9(12)
C2 C3 C4 C5 -2.5(13)
C3 C4 C5 C6 0.7(13)
C4 C5 C6 C7 -0.5(13)
C5 C6 C7 C8 -178.8(8)
C5 C6 C7 C2 1.9(12)
C1 C2 C7 C8 0.5(11)
C3 C2 C7 C8 177.2(7)
C1 C2 C7 C6 179.8(7)
C3 C2 C7 C6 -3.5(11)
C6 C7 C8 C9 -178.0(8)
C2 C7 C8 C9 1.3(12)
C6 C7 C8 C30 4.9(12)
C2 C7 C8 C30 -175.8(7)
C7 C8 C9 C10 177.5(8)
C30 C8 C9 C10 -5.4(12)
C7 C8 C9 C14 -2.3(12)
C30 C8 C9 C14 174.9(7)
C8 C9 C10 C11 179.5(8)
C14 C9 C10 C11 -0.8(13)
C9 C10 C11 C12 -1.6(14)
C10 C11 C12 C13 2.3(14)
C11 C12 C13 C14 -0.5(14)
C2 C1 C14 C13 179.4(8)
C15 C1 C14 C13 1.2(12)
C2 C1 C14 C9 0.0(12)
C15 C1 C14 C9 -178.2(7)
C12 C13 C14 C1 178.7(8)
C12 C13 C14 C9 -1.9(12)
C8 C9 C14 C1 1.7(12)
C10 C9 C14 C1 -178.1(7)
C8 C9 C14 C13 -177.8(7)
C10 C9 C14 C13 2.5(11)
C14 C1 C15 N1 -79.9(9)
C2 C1 C15 N1 101.8(9)
N1 C16 C17 N2 -170.6(6)
N2 C18 C19 N3 -65.0(9)
N3 C20 C21 C22 141.5(8)
N3 C20 C21 C26 -39.6(11)
C26 C21 C22 C23 -1.9(12)
C20 C21 C22 C23 177.1(8)
C21 C22 C23 C24 2.3(13)
C22 C23 C24 C25 -1.9(13)
C23 C24 C25 C26 1.2(12)
C23 C24 C25 C27 -179.2(8)
C24 C25 C26 C21 -0.8(13)
C27 C25 C26 C21 179.6(7)
C22 C21 C26 C25 1.2(12)
C20 C21 C26 C25 -177.7(8)
C26 C25 C27 N4 -88.6(10)
C24 C25 C27 N4 91.8(9)
N4 C28 C29 N5 79.8(9)
C7 C8 C30 N6 -96.4(10)
C9 C8 C30 N6 86.5(9)
N6 C31 C32 N5 63.1(9)
N5 C33 C34 N7 79.2(9)
N7 C35 C36 C37 64.3(10)
N7 C35 C36 C41 -117.1(8)
C38 C39 C40 C41 -2.1(13)
C38 C39 C40 C42 -179.9(8)
C39 C40 C41 C36 0.9(13)
C42 C40 C41 C36 178.6(8)
C37 C36 C41 C40 0.5(12)
C35 C36 C41 C40 -178.2(8)
C41 C40 C42 N8 107.4(10)
C39 C40 C42 N8 -74.9(11)
N8 C43 C44 N2 -59.4(9)
O4 C45 C46 O2 110.6(9)
O3 C45 C46 O2 -68.9(10)
O4 C45 C46 O1 -67.3(10)
O3 C45 C46 O1 113.1(8)
O6 C47 C48 O8 158.9(8)
O5 C47 C48 O8 -19.8(11)
O6 C47 C48 O7 -20.1(13)
O5 C47 C48 O7 161.1(7)
O9 C49 C50 O11 31.9(13)
O10 C49 C50 O11 -150.7(8)
O9 C49 C50 O12 -146.8(9)
O10 C49 C50 O12 30.7(11)
O14 C51 C52 O16 -169.1(8)
O15 C51 C52 O16 13.4(12)
O14 C51 C52 O13 7.7(12)
O15 C51 C52 O13 -169.8(8)
C17 C16 N1 C15 -170.9(7)
C1 C15 N1 C16 -58.8(9)
C32 C31 N6 C30 172.0(7)
C8 C30 N6 C31 170.0(7)
C34 C33 N5 C32 78.8(8)
C34 C33 N5 C29 -160.0(7)
C31 C32 N5 C33 -169.9(7)
C31 C32 N5 C29 70.6(9)
C28 C29 N5 C33 81.4(8)
C28 C29 N5 C32 -159.1(7)
C19 C18 N2 C44 -85.4(8)
C19 C18 N2 C17 152.3(7)
C43 C44 N2 C18 156.5(6)
C43 C44 N2 C17 -79.4(8)
C16 C17 N2 C18 -73.8(8)
C16 C17 N2 C44 163.4(7)
C33 C34 N7 C35 -175.1(6)
C36 C35 N7 C34 -178.8(7)
C40 C42 N8 C43 176.6(7)
C44 C43 N8 C42 179.2(7)
C25 C27 N4 C28 -175.3(7)
C29 C28 N4 C27 -178.6(7)
C21 C20 N3 C19 -146.2(7)
C18 C19 N3 C20 -61.7(9)
C40 C39 C38 C37 2.0(14)
C39 C38 C37 C36 -0.6(14)
C41 C36 C37 C38 -0.7(12)
C35 C36 C37 C38 178.0(8)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4354 8121 11461 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1471 10923 8976 nmt -0.9916 0.0130 0.0310 0.0086 -0.9812 0.0403 0.3853
0.8934 0.9781
3 0.4175 8058 11489 nmt -0.9998 0.0054 0.0083 -0.0038 -1.0001 -0.0006 0.3213
0.8242 0.9959
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188080
