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#$Date: 2024-10-06 10:04:14 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572379.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_1572379
loop_
_publ_author_name
'Lu, Yu'
'Wang, Song-Meng'
'He, Sui-Sui'
'Huang, Qicheng'
'Zhao, Cheng-Da'
'Yu, Shan'
'Jiang, Wei'
'Yao, Huan'
'Wang, Li-Li'
'Yang, Liu-Pan'
_publ_section_title
;
 An endo-functionalized molecular cage for selective potentiometric
 determination of creatinine.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14791
_journal_page_last               14797
_journal_paper_doi               10.1039/d4sc04950k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.5(C2 H4 Cl4), C51 H51 N3 O12'
_chemical_formula_sum            'C52 H53 Cl2 N3 O12'
_chemical_formula_weight         982.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-04 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6288(6)
_cell_length_b                   14.0186(4)
_cell_length_c                   17.8883(5)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    99.23
_cell_measurement_theta_max      59.115
_cell_measurement_theta_min      3.743
_cell_volume                     5498.1(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.23
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15554
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        59.181
_diffrn_reflns_theta_max         59.181
_diffrn_reflns_theta_min         2.549
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0915 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.7765. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+30.1351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3383
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04950k2.cif
_cod_data_source_block           c2m
_cod_depositor_comments
'Adding full bibliography for 1572379--1572380.cif.'
_cod_database_code               1572379
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O6A)=1-FVAR(1)
 Sof(O6B)=FVAR(1)
 Fixed Sof: H28A(0.5) H28B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C23(H23A,H23B), C28(H28A,H28B), C18(H18A,
 H18B), C7(H7A,H7B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C21(H21), C22(H22), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cl1 Cl 0.28732(7) 0.5000 0.80790(10) 0.0540(4) Uani 1 2 d S T P . .
Cl2 Cl 0.17703(10) 0.5000 0.86356(11) 0.0675(5) Uani 1 2 d S T P . .
O2 O 0.34777(11) 0.16789(18) 0.78419(14) 0.0331(6) Uani 1 1 d . . . . .
O5 O 0.43710(12) 0.24654(19) 0.81367(15) 0.0374(7) Uani 1 1 d . . . . .
O3 O 0.12744(13) 0.1678(2) 0.90346(14) 0.0405(7) Uani 1 1 d . . . . .
O4 O 0.08948(14) 0.2495(2) 0.98867(16) 0.0453(7) Uani 1 1 d . . . . .
O1 O 0.10293(13) 0.1709(2) 0.54631(15) 0.0506(8) Uani 1 1 d . . . . .
N1 N 0.40777(18) 0.0000 0.8180(2) 0.0245(9) Uani 1 2 d S T P . .
N3 N 0.10474(19) 0.0000 0.9657(2) 0.0278(10) Uani 1 2 d S T P . .
C15 C 0.43712(16) 0.0812(3) 0.84345(19) 0.0257(8) Uani 1 1 d . . . . .
C20 C 0.09162(16) 0.0813(3) 0.9974(2) 0.0286(8) Uani 1 1 d . . . . .
N2 N 0.0849(2) 0.0000 0.4709(3) 0.0511(15) Uani 1 2 d S T P . .
C16 C 0.49390(16) 0.0846(3) 0.8949(2) 0.0304(9) Uani 1 1 d . . . . .
H16 H 0.5128 0.1441 0.9115 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5225(2) 0.0000 0.9214(3) 0.0328(13) Uani 1 2 d S T P . .
H17 H 0.5612 0.0000 0.9574 0.039 Uiso 1 2 calc RS T P . .
C14 C 0.40788(17) 0.1740(3) 0.8125(2) 0.0294(9) Uani 1 1 d . . . . .
C21 C 0.06623(16) 0.0844(3) 1.06161(19) 0.0314(9) Uani 1 1 d . . . . .
H21 H 0.0584 0.1437 1.0831 0.038 Uiso 1 1 calc R . . . .
C19 C 0.10261(17) 0.1747(3) 0.9633(2) 0.0341(9) Uani 1 1 d . . . . .
C22 C 0.0531(2) 0.0000 1.0925(3) 0.0324(13) Uani 1 2 d S T P . .
H22 H 0.0351 0.0000 1.1351 0.039 Uiso 1 2 calc RS T P . .
C4 C 0.21160(19) 0.2560(3) 0.6721(2) 0.0354(9) Uani 1 1 d . . . . .
C5 C 0.25111(18) 0.2506(3) 0.7459(2) 0.0354(9) Uani 1 1 d . . . . .
C11 C 0.23633(19) 0.2673(3) 0.6011(2) 0.0374(10) Uani 1 1 d . . . . .
H11A H 0.2063 0.2415 0.5556 0.045 Uiso 1 1 calc R . . . .
H11B H 0.2744 0.2298 0.6079 0.045 Uiso 1 1 calc R . . . .
C13 C 0.31842(19) 0.2586(3) 0.7560(2) 0.0382(10) Uani 1 1 d . . . . .
H13A H 0.3273 0.2751 0.7061 0.046 Uiso 1 1 calc R . . . .
H13B H 0.3348 0.3100 0.7933 0.046 Uiso 1 1 calc R . . . .
C12 C 0.24942(19) 0.3720(3) 0.5863(2) 0.0401(10) Uani 1 1 d . . . . .
H12A H 0.2675 0.3762 0.5420 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.2778 0.3984 0.6321 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.2112 0.4083 0.5755 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.14854(19) 0.2559(3) 0.6643(2) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.2277(2) 0.2457(3) 0.8121(2) 0.0413(11) Uani 1 1 d . . . . .
C2 C 0.1248(2) 0.2525(3) 0.7296(3) 0.0478(12) Uani 1 1 d . . . . .
C1 C 0.1650(2) 0.2494(3) 0.8032(2) 0.0465(12) Uani 1 1 d . . . . .
C23 C 0.1064(2) 0.2645(3) 0.5851(3) 0.0500(12) Uani 1 1 d . . . . .
H23A H 0.0653 0.2843 0.5891 0.060 Uiso 1 1 calc R . . . .
H23B H 0.1220 0.3133 0.5548 0.060 Uiso 1 1 calc R . . . .
C28 C 0.2065(3) 0.5000 0.7812(3) 0.0421(14) Uani 1 2 d S T P . .
H28A H 0.1917 0.5572 0.7496 0.051 Uiso 0.5 1 calc R . . . .
H28B H 0.1917 0.4428 0.7496 0.051 Uiso 0.5 1 calc R . . . .
C18 C 0.1395(3) 0.2617(3) 0.8732(3) 0.0578(14) Uani 1 1 d . . . . .
H18A H 0.1690 0.2974 0.9137 0.069 Uiso 1 1 calc R . . . .
H18B H 0.1012 0.2989 0.8589 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2759(2) 0.1282(4) 0.9155(2) 0.0594(14) Uani 1 1 d . . . . .
H8A H 0.2892 0.0901 0.8767 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.2360 0.1054 0.9201 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.3057 0.1218 0.9654 0.089 Uiso 1 1 calc GR . . . .
C7 C 0.2709(2) 0.2337(3) 0.8909(2) 0.0566(14) Uani 1 1 d . . . . .
H7A H 0.2562 0.2718 0.9292 0.068 Uiso 1 1 calc R . . . .
H7B H 0.3118 0.2578 0.8896 0.068 Uiso 1 1 calc R . . . .
C25 C 0.0813(2) 0.0823(5) 0.4305(2) 0.0651(16) Uani 1 1 d . . . . .
C9 C 0.0563(2) 0.2555(4) 0.7203(3) 0.0666(16) Uani 1 1 d . . . . .
H9A H 0.0463 0.2243 0.7653 0.080 Uiso 1 1 calc R . . . .
H9B H 0.0358 0.2194 0.6735 0.080 Uiso 1 1 calc R . . . .
C10 C 0.0319(3) 0.3585(4) 0.7135(3) 0.0759(18) Uani 1 1 d . . . . .
H10A H 0.0439 0.3909 0.6710 0.114 Uiso 1 1 calc GR . . . .
H10B H 0.0489 0.3927 0.7618 0.114 Uiso 1 1 calc GR . . . .
H10C H -0.0127 0.3575 0.7033 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.0805(3) 0.1757(5) 0.4720(3) 0.082(2) Uani 1 1 d . . . . .
O6B O 0.0515(3) 0.2532(4) 0.4425(3) 0.058(2) Uani 0.663(15) 1 d . . . A 1
O6A O 0.0995(10) 0.2277(8) 0.4251(6) 0.084(7) Uani 0.337(15) 1 d . . . A 2
C26 C 0.0779(2) 0.0852(6) 0.3521(3) 0.094(3) Uani 1 1 d . . . . .
H26 H 0.0764 0.1446 0.3260 0.113 Uiso 1 1 calc R . . . .
C27 C 0.0768(4) 0.0000 0.3123(4) 0.108(5) Uani 1 2 d S T P . .
H27 H 0.0753 0.0000 0.2588 0.130 Uiso 1 2 calc RS T P . .
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O2 C13 114.1(3) . . ?
C19 O3 C18 112.5(3) . . ?
C24 O1 C23 113.3(4) . . ?
C15 N1 C15 116.3(4) . 6 ?
C20 N3 C20 116.7(4) 6 . ?
N1 C15 C16 123.8(4) . . ?
N1 C15 C14 118.3(3) . . ?
C16 C15 C14 117.8(3) . . ?
N3 C20 C21 123.4(4) . . ?
N3 C20 C19 119.9(3) . . ?
C21 C20 C19 116.7(3) . . ?
C25 N2 C25 117.0(6) 6 . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C16 118.9(5) . 6 ?
C16 C17 H17 120.6 6 . ?
C16 C17 H17 120.6 . . ?
O2 C14 C15 113.6(3) . . ?
O5 C14 O2 124.2(3) . . ?
O5 C14 C15 122.2(3) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
O3 C19 C20 114.3(3) . . ?
O4 C19 O3 123.9(4) . . ?
O4 C19 C20 121.8(3) . . ?
C21 C22 C21 119.7(5) . 6 ?
C21 C22 H22 120.2 . . ?
C21 C22 H22 120.2 6 . ?
C5 C4 C11 120.9(4) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 C11 119.7(3) . . ?
C4 C5 C13 120.2(3) . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 C13 119.1(4) . . ?
C4 C11 H11A 109.3 . . ?
C4 C11 H11B 109.3 . . ?
C4 C11 C12 111.7(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
O2 C13 C5 109.7(3) . . ?
O2 C13 H13A 109.7 . . ?
O2 C13 H13B 109.7 . . ?
C5 C13 H13A 109.7 . . ?
C5 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 C23 119.1(4) . . ?
C2 C3 C23 120.2(4) . . ?
C5 C6 C7 119.6(4) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 121.2(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C9 120.0(4) . . ?
C1 C2 C9 120.8(4) . . ?
C6 C1 C2 121.1(4) . . ?
C6 C1 C18 119.9(4) . . ?
C2 C1 C18 118.7(4) . . ?
O1 C23 C3 108.6(3) . . ?
O1 C23 H23A 110.0 . . ?
O1 C23 H23B 110.0 . . ?
C3 C23 H23A 110.0 . . ?
C3 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
Cl1 C28 H28A 109.5 . . ?
Cl1 C28 H28B 109.5 . . ?
Cl2 C28 Cl1 110.7(3) . . ?
Cl2 C28 H28A 109.5 . . ?
Cl2 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O3 C18 C1 110.2(4) . . ?
O3 C18 H18A 109.6 . . ?
O3 C18 H18B 109.6 . . ?
C1 C18 H18A 109.6 . . ?
C1 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C6 C7 C8 111.0(4) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C25 C24 118.9(4) . . ?
N2 C25 C26 123.1(7) . . ?
C26 C25 C24 118.0(6) . . ?
C2 C9 H9A 109.3 . . ?
C2 C9 H9B 109.3 . . ?
C2 C9 C10 111.8(5) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C24 C25 114.2(5) . . ?
O1 C24 O6B 119.0(6) . . ?
O6B C24 C25 126.0(4) . . ?
O6A C24 O1 126.6(8) . . ?
O6A C24 C25 97.2(8) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(7) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C26 118.9(7) . 6 ?
C26 C27 H27 120.6 . . ?
C26 C27 H27 120.6 6 . ?
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
Cl1 C28 1.773(6) . ?
Cl2 C28 1.761(6) . ?
O2 C14 1.331(4) . ?
O2 C13 1.465(4) . ?
O5 C14 1.211(4) . ?
O3 C19 1.331(4) . ?
O3 C18 1.474(5) . ?
O4 C19 1.208(5) . ?
O1 C23 1.476(6) . ?
O1 C24 1.302(5) . ?
N1 C15 1.339(4) . ?
N1 C15 1.339(4) 6 ?
N3 C20 1.339(4) 6 ?
N3 C20 1.339(4) . ?
C15 C16 1.384(5) . ?
C15 C14 1.502(5) . ?
C20 C21 1.406(5) . ?
C20 C19 1.491(6) . ?
N2 C25 1.353(6) 6 ?
N2 C25 1.353(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 C16 1.378(5) 6 ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.369(5) . ?
C22 C21 1.369(5) 6 ?
C22 H22 0.9500 . ?
C4 C5 1.402(5) . ?
C4 C11 1.518(5) . ?
C4 C3 1.399(6) . ?
C5 C13 1.493(6) . ?
C5 C6 1.414(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 C2 1.402(6) . ?
C3 C23 1.505(6) . ?
C6 C1 1.387(6) . ?
C6 C7 1.513(6) . ?
C2 C1 1.405(6) . ?
C2 C9 1.518(6) . ?
C1 C18 1.514(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.539(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C25 C24 1.508(9) . ?
C25 C26 1.386(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.540(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 O6B 1.311(9) . ?
C24 O6A 1.266(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(8) . ?
C27 C26 1.387(8) 6 ?
C27 H27 0.9500 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 507.0 206.0 ?
2 0.000 0.500 0.500 507.0 206.0 ?
