#------------------------------------------------------------------------------
#$Date: 2020-02-27 00:14:00 +0200 (Thu, 27 Feb 2020) $
#$Revision: 248442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517445.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_4517445
loop_
_publ_author_name
'Chakraborty, Gouri'
'Das, Prasenjit'
'Mandal, Sanjay K.'
_publ_section_title
;
 Polar Sulfone-functionalised Oxygen-rich Metal Organic Frameworks for
 Highly Selective CO2 Capture and Sensitive Detection of Acetylacetone at
 ppb Level.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b22658
_journal_year                    2020
_chemical_formula_moiety         'C53 H36 Cd2 N4 O16 S2'
_chemical_formula_sum            'C53 H36 Cd2 N4 O16 S2'
_chemical_formula_weight         1273.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1979(9)
_cell_length_b                   29.4200(18)
_cell_length_c                   32.182(2)
_cell_measurement_reflns_used    42138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.274
_cell_measurement_theta_min      4.056
_cell_volume                     14389.3(15)
_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      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42138
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+28.4942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5218
_reflns_number_total             6423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b22658_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        14389.5(15)
_cod_database_code               4517445
_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
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, 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
Cd01 Cd 0.38680(2) 0.28239(2) 0.80544(2) 0.02305(10) Uani 1 1 d . . . . .
S1 S 0.32462(5) 0.54108(3) 0.81546(4) 0.0532(3) Uani 1 1 d . . . . .
O1 O 0.35697(17) 0.54578(8) 0.85788(11) 0.0747(10) Uani 1 1 d . . . . .
O2 O 0.18947(14) 0.71357(6) 0.80667(6) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.04524(13) 0.70493(7) 0.80516(6) 0.0278(5) Uani 1 1 d . . . . .
O4 O 0.37267(13) 0.35962(7) 0.81033(7) 0.0371(6) Uani 1 1 d . . . . .
O5 O 0.24169(13) 0.32737(7) 0.80682(7) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.38625(14) 0.54900(8) 0.78241(12) 0.0689(10) Uani 1 1 d . . . . .
O7 O 0.4369(3) 0.29644(14) 0.60896(10) 0.1096(15) Uani 1 1 d . . . . .
O8 O 0.4001(2) 0.21686(15) 0.50442(9) 0.1040(16) Uani 1 1 d . . . . .
N1 N 0.39882(15) 0.28838(8) 0.73527(8) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.39204(15) 0.21797(8) 0.37669(8) 0.0282(6) Uani 1 1 d . . . . .
C1 C 0.21870(19) 0.61982(10) 0.80919(9) 0.0308(7) Uani 1 1 d . . . . .
H1 H 0.2682 0.6383 0.8114 0.037 Uiso 1 1 calc R . . . .
C2 C 0.12152(17) 0.68892(10) 0.80590(8) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.29001(19) 0.36129(10) 0.80822(9) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.24990(19) 0.40839(9) 0.80719(10) 0.0315(7) Uani 1 1 d . . . . .
C5 C 0.13383(19) 0.63873(10) 0.80574(8) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.22620(19) 0.57280(10) 0.80927(10) 0.0325(7) Uani 1 1 d . . . . .
C7 C 0.12323(19) 0.45742(10) 0.80249(10) 0.0328(7) Uani 1 1 d . . . . .
H7 H 0.0627 0.4611 0.7998 0.039 Uiso 1 1 calc R . . . .
C8 C 0.3055(2) 0.44578(11) 0.81046(12) 0.0447(10) Uani 1 1 d . . . . .
H8 H 0.3661 0.4421 0.8129 0.054 Uiso 1 1 calc R . . . .
C9 C 0.15938(19) 0.41434(10) 0.80335(9) 0.0316(7) Uani 1 1 d . . . . .
H9 H 0.1229 0.3891 0.8013 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4515(2) 0.19224(10) 0.39663(10) 0.0359(7) Uani 1 1 d . . . . .
H10 H 0.4904 0.1751 0.3808 0.043 Uiso 1 1 calc R . . . .
C11 C 0.37441(17) 0.25408(11) 0.71118(10) 0.0283(6) Uani 1 1 d . . . . .
H11 H 0.3499 0.2286 0.7238 0.034 Uiso 1 1 calc R . . . .
C12 C 0.0614(2) 0.60915(10) 0.80231(10) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.0052 0.6215 0.8003 0.038 Uiso 1 1 calc R . . . .
C13 C 0.07098(19) 0.56235(10) 0.80176(10) 0.0342(7) Uani 1 1 d . . . . .
H13 H 0.0220 0.5437 0.7989 0.041 Uiso 1 1 calc R . . . .
C14 C 0.38320(18) 0.25400(12) 0.66876(10) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.3645 0.2293 0.6531 0.043 Uiso 1 1 calc R . . . .
C15 C 0.43292(19) 0.32550(10) 0.71649(10) 0.0327(7) Uani 1 1 d . . . . .
H15 H 0.4493 0.3502 0.7328 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1780(2) 0.49531(10) 0.80572(10) 0.0323(7) Uani 1 1 d . . . . .
C17 C 0.4582(2) 0.18979(13) 0.43917(11) 0.0437(8) Uani 1 1 d . . . . .
H17 H 0.5001 0.1713 0.4517 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3362(2) 0.24235(12) 0.39993(11) 0.0429(8) Uani 1 1 d . . . . .
H18 H 0.2943 0.2602 0.3866 0.051 Uiso 1 1 calc R . . . .
C19 C 0.15400(19) 0.54361(10) 0.80543(10) 0.0320(7) Uani 1 1 d . . . . .
C20 C 0.2682(2) 0.48843(10) 0.80996(11) 0.0412(9) Uani 1 1 d . . . . .
C21 C 0.4443(2) 0.32811(13) 0.67419(11) 0.0449(9) Uani 1 1 d . . . . .
H21 H 0.4677 0.3541 0.6621 0.054 Uiso 1 1 calc R . . . .
C22 C 0.3380(3) 0.24218(15) 0.44220(11) 0.0580(11) Uani 1 1 d . . . . .
H22 H 0.2979 0.2595 0.4573 0.070 Uiso 1 1 calc R . . . .
C23 C 0.4203(3) 0.29129(14) 0.64987(11) 0.0511(10) Uani 1 1 d . . . . .
C24 C 0.4010(3) 0.21564(16) 0.46269(12) 0.0583(12) Uani 1 1 d . . . . .
C25 C 0.5000 0.2500 0.55445(17) 0.081(2) Uani 1 2 d S T P . .
C26 C 0.4808(3) 0.2081(2) 0.52759(15) 0.0955(19) Uani 1 1 d . . . . .
H26A H 0.5292 0.2026 0.5086 0.115 Uiso 1 1 calc R . . . .
H26B H 0.4737 0.1815 0.5450 0.115 Uiso 1 1 calc R . . . .
C27 C 0.4172(4) 0.2608(2) 0.58069(14) 0.113(2) Uani 1 1 d . . . . .
H27A H 0.3693 0.2698 0.5626 0.136 Uiso 1 1 calc R . . . .
H27B H 0.3991 0.2339 0.5959 0.136 Uiso 1 1 calc R . . . .
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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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
O2 Cd01 O3 128.60(7) 12_655 15_565 ?
O2 Cd01 O3 54.18(7) 12_655 12_655 ?
O2 Cd01 O5 91.16(7) 12_655 . ?
O2 Cd01 C2 27.17(7) 12_655 12_655 ?
O3 Cd01 O3 74.43(7) 15_565 12_655 ?
O3 Cd01 O5 140.22(6) 15_565 . ?
O3 Cd01 O5 145.34(7) 12_655 . ?
O3 Cd01 C2 27.02(7) 12_655 12_655 ?
O3 Cd01 C2 101.44(7) 15_565 12_655 ?
O4 Cd01 O2 144.49(7) . 12_655 ?
O4 Cd01 O3 86.61(7) . 15_565 ?
O4 Cd01 O3 160.67(7) . 12_655 ?
O4 Cd01 O5 53.65(7) . . ?
O4 Cd01 N2 86.51(8) . 11_566 ?
O4 Cd01 C2 170.92(8) . 12_655 ?
O5 Cd01 C2 118.32(7) . 12_655 ?
N1 Cd01 O2 97.13(8) . 12_655 ?
N1 Cd01 O3 91.95(7) . 12_655 ?
N1 Cd01 O3 84.55(8) . 15_565 ?
N1 Cd01 O4 89.93(8) . . ?
N1 Cd01 O5 92.64(7) . . ?
N1 Cd01 N2 172.18(9) . 11_566 ?
N1 Cd01 C2 94.97(8) . 12_655 ?
N2 Cd01 O2 89.79(8) 11_566 12_655 ?
N2 Cd01 O3 89.14(7) 11_566 12_655 ?
N2 Cd01 O3 88.29(8) 11_566 15_565 ?
N2 Cd01 O5 90.85(7) 11_566 . ?
N2 Cd01 C2 89.52(8) 11_566 12_655 ?
O1 S1 C6 109.85(16) . . ?
O1 S1 C20 109.76(17) . . ?
O6 S1 O1 117.27(18) . . ?
O6 S1 C6 112.42(16) . . ?
O6 S1 C20 112.46(17) . . ?
C6 S1 C20 92.33(14) . . ?
C2 O2 Cd01 95.26(17) . 12_665 ?
Cd01 O3 Cd01 105.57(7) 15_465 12_665 ?
C2 O3 Cd01 166.6(2) . 15_465 ?
C2 O3 Cd01 87.72(17) . 12_665 ?
C3 O4 Cd01 97.40(18) . . ?
C3 O5 Cd01 84.66(17) . . ?
C23 O7 C27 120.2(4) . . ?
C24 O8 C26 119.9(4) . . ?
C11 N1 Cd01 120.0(2) . . ?
C11 N1 C15 117.4(3) . . ?
C15 N1 Cd01 122.6(2) . . ?
C10 N2 Cd01 119.9(2) . 11_565 ?
C18 N2 Cd01 122.6(2) . 11_565 ?
C18 N2 C10 117.5(3) . . ?
C5 C1 H1 121.0 . . ?
C6 C1 H1 121.0 . . ?
C6 C1 C5 118.0(3) . . ?
O2 C2 Cd01 57.57(15) . 12_665 ?
O2 C2 C5 117.9(2) . . ?
O3 C2 Cd01 65.26(16) . 12_665 ?
O3 C2 O2 122.8(3) . . ?
O3 C2 C5 119.3(3) . . ?
C5 C2 Cd01 175.4(2) . 12_665 ?
O4 C3 C4 116.0(3) . . ?
O5 C3 O4 124.2(3) . . ?
O5 C3 C4 119.8(3) . . ?
C8 C4 C3 118.5(3) . . ?
C8 C4 C9 120.5(3) . . ?
C9 C4 C3 121.0(3) . . ?
C1 C5 C2 120.4(3) . . ?
C12 C5 C1 118.6(3) . . ?
C12 C5 C2 121.0(3) . . ?
C1 C6 S1 126.4(2) . . ?
C1 C6 C19 123.2(3) . . ?
C19 C6 S1 110.4(2) . . ?
C9 C7 H7 120.2 . . ?
C9 C7 C16 119.6(3) . . ?
C16 C7 H7 120.2 . . ?
C4 C8 H8 121.0 . . ?
C20 C8 C4 118.0(3) . . ?
C20 C8 H8 121.0 . . ?
C4 C9 H9 119.7 . . ?
C7 C9 C4 120.7(3) . . ?
C7 C9 H9 119.7 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C17 123.7(3) . . ?
C17 C10 H10 118.1 . . ?
N1 C11 H11 118.1 . . ?
N1 C11 C14 123.8(3) . . ?
C14 C11 H11 118.1 . . ?
C5 C12 H12 118.9 . . ?
C13 C12 C5 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.3 . . ?
C19 C13 C12 119.4(3) . . ?
C19 C13 H13 120.3 . . ?
C11 C14 H14 120.7 . . ?
C11 C14 C23 118.6(3) . . ?
C23 C14 H14 120.7 . . ?
N1 C15 H15 118.8 . . ?
N1 C15 C21 122.4(3) . . ?
C21 C15 H15 118.8 . . ?
C7 C16 C19 128.7(3) . . ?
C20 C16 C7 118.6(3) . . ?
C20 C16 C19 112.7(3) . . ?
C10 C17 H17 121.0 . . ?
C10 C17 C24 118.0(3) . . ?
C24 C17 H17 121.0 . . ?
N2 C18 H18 118.5 . . ?
N2 C18 C22 122.9(3) . . ?
C22 C18 H18 118.5 . . ?
C6 C19 C16 113.5(3) . . ?
C13 C19 C6 118.6(3) . . ?
C13 C19 C16 127.8(3) . . ?
C8 C20 S1 126.4(2) . . ?
C8 C20 C16 122.6(3) . . ?
C16 C20 S1 110.9(2) . . ?
C15 C21 H21 120.6 . . ?
C15 C21 C23 118.9(3) . . ?
C23 C21 H21 120.6 . . ?
C18 C22 H22 120.4 . . ?
C18 C22 C24 119.1(3) . . ?
C24 C22 H22 120.4 . . ?
O7 C23 C14 126.7(4) . . ?
O7 C23 C21 114.5(3) . . ?
C14 C23 C21 118.8(3) . . ?
O8 C24 C17 124.6(4) . . ?
O8 C24 C22 116.7(4) . . ?
C17 C24 C22 118.7(3) . . ?
C26 C25 C26 111.4(6) 6_554 . ?
C26 C25 C27 107.3(3) 6_554 . ?
C26 C25 C27 108.5(3) 6_554 6_554 ?
C26 C25 C27 108.5(3) . . ?
C26 C25 C27 107.3(3) . 6_554 ?
C27 C25 C27 113.9(6) . 6_554 ?
O8 C26 C25 107.8(4) . . ?
O8 C26 H26A 110.1 . . ?
O8 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.5 . . ?
O7 C27 C25 109.2(4) . . ?
O7 C27 H27A 109.8 . . ?
O7 C27 H27B 109.8 . . ?
C25 C27 H27A 109.8 . . ?
C25 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
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
Cd01 O2 2.3333(19) 12_655 ?
Cd01 O3 2.502(2) 12_655 ?
Cd01 O3 2.437(2) 15_565 ?
Cd01 O4 2.288(2) . ?
Cd01 O5 2.573(2) . ?
Cd01 N1 2.273(3) . ?
Cd01 N2 2.295(3) 11_566 ?
Cd01 C2 2.753(3) 12_655 ?
S1 O1 1.458(3) . ?
S1 O6 1.436(3) . ?
S1 C6 1.774(3) . ?
S1 C20 1.779(3) . ?
O2 Cd01 2.3332(19) 12_665 ?
O2 C2 1.262(3) . ?
O3 Cd01 2.4366(19) 15_465 ?
O3 Cd01 2.502(2) 12_665 ?
O3 C2 1.251(3) . ?
O4 C3 1.259(4) . ?
O5 C3 1.240(4) . ?
O7 C23 1.349(4) . ?
O7 C27 1.420(6) . ?
O8 C24 1.344(5) . ?
O8 C26 1.459(5) . ?
N1 C11 1.326(4) . ?
N1 C15 1.351(4) . ?
N2 Cd01 2.294(3) 11_565 ?
N2 C10 1.343(4) . ?
N2 C18 1.340(4) . ?
C1 H1 0.9300 . ?
C1 C5 1.409(4) . ?
C1 C6 1.388(4) . ?
C2 Cd01 2.753(3) 12_665 ?
C2 C5 1.489(4) . ?
C3 C4 1.514(4) . ?
C4 C8 1.391(4) . ?
C4 C9 1.392(4) . ?
C5 C12 1.408(4) . ?
C6 C19 1.399(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.382(4) . ?
C7 C16 1.395(4) . ?
C8 H8 0.9300 . ?
C8 C20 1.377(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C17 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C14 1.372(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C19 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C23 1.375(5) . ?
C15 H15 0.9300 . ?
C15 C21 1.374(5) . ?
C16 C19 1.467(4) . ?
C16 C20 1.393(4) . ?
C17 H17 0.9300 . ?
C17 C24 1.382(5) . ?
C18 H18 0.9300 . ?
C18 C22 1.361(5) . ?
C21 H21 0.9300 . ?
C21 C23 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C24 1.401(6) . ?
C25 C26 1.534(6) 6_554 ?
C25 C26 1.534(5) . ?
C25 C27 1.548(6) . ?
C25 C27 1.548(6) 6_554 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
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 -0.042 0.000 0.000 1458.9 736.8 ?
2 -0.097 0.000 0.500 1458.9 736.8 ?
3 -0.475 0.500 0.500 1458.9 736.8 ?
4 -0.102 0.500 1.000 1458.9 736.8 ?
