#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:18:58 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/98/7049811.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_7049811
loop_
_publ_author_name
'Tomson, Neil C.'
'Anderson, Nickolas H.'
'Tondreau, Aaron M.'
'Scott, Brian L.'
'Boncella, James M.'
_publ_section_title
;
 Oxidation of uranium(iv) mixed imido-amido complexes with PhEEPh and to
 generate uranium(vi) bis(imido) dichalcogenolates,
 U(NR)₂(EPh)₂(L)₂.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10865
_journal_page_last               10873
_journal_paper_doi               10.1039/c9dt00680j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H70 N2 Na2 O4 Te4 U'
_chemical_formula_sum            'C48 H70 N2 Na2 O4 Te4 U'
_chemical_formula_weight         1533.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2409(16)
_cell_length_b                   26.166(3)
_cell_length_c                   10.0543(13)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.22
_cell_volume                     3131.7(7)
_computing_cell_refinement       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT, v. 8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_computing_publication_material  'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    4.477
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.7181.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0333
_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)+19.3757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5787
_reflns_number_total             6388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00680j2.cif
_cod_data_source_block           apx1737a_sq
_cod_depositor_comments
'Adding full bibliography for 7049805--7049811.cif.'
_cod_original_cell_volume        3131.6(7)
_cod_database_code               7049811
_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_max   0.775
_shelx_estimated_absorpt_t_min   0.440
_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.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
U1 U 1.000000 0.000000 0.500000 0.01442(6) Uani 1 2 d S T P
Te1 Te 0.77263(3) 0.04114(2) 0.33027(3) 0.01877(8) Uani 1 1 d . . .
Te2 Te 0.91410(3) 0.01315(2) 0.76655(3) 0.01878(8) Uani 1 1 d . . .
Na1 Na 0.86827(16) 0.05055(8) 0.0575(2) 0.0240(4) Uani 1 1 d . . .
O1 O 0.6890(3) 0.07606(16) -0.0550(4) 0.0289(9) Uani 1 1 d . . .
O2 O 0.9500(3) 0.12973(15) 0.0672(4) 0.0331(9) Uani 1 1 d . . .
N1 N 1.0722(3) 0.06090(16) 0.5602(4) 0.0193(9) Uani 1 1 d . . .
C1 C 0.7542(4) 0.1199(2) 0.3699(6) 0.0254(12) Uani 1 1 d . . .
C2 C 0.7723(5) 0.1372(2) 0.5047(6) 0.0373(15) Uani 1 1 d . . .
H2 H 0.793858 0.114025 0.576099 0.045 Uiso 1 1 calc R . .
C3 C 0.7588(6) 0.1877(3) 0.5340(8) 0.0534(19) Uani 1 1 d . . .
H3 H 0.770848 0.198342 0.624479 0.064 Uiso 1 1 calc R . .
C4 C 0.7278(6) 0.2224(3) 0.4307(9) 0.054(2) Uani 1 1 d . . .
H4 H 0.719653 0.256653 0.450730 0.065 Uiso 1 1 calc R . .
C5 C 0.7088(6) 0.2065(3) 0.2968(9) 0.053(2) Uani 1 1 d . . .
H5 H 0.686947 0.230060 0.226304 0.064 Uiso 1 1 calc R . .
C6 C 0.7221(5) 0.1553(2) 0.2669(7) 0.0405(16) Uani 1 1 d . . .
H6 H 0.709085 0.144784 0.176143 0.049 Uiso 1 1 calc R . .
C7 C 0.7691(4) -0.0328(2) 0.7585(5) 0.0200(10) Uani 1 1 d . . .
C8 C 0.7670(5) -0.0694(2) 0.8577(5) 0.0255(12) Uani 1 1 d . . .
H8 H 0.831649 -0.075627 0.925373 0.031 Uiso 1 1 calc R . .
C9 C 0.6710(5) -0.0965(2) 0.8573(6) 0.0328(13) Uani 1 1 d . . .
H9 H 0.671321 -0.121043 0.924279 0.039 Uiso 1 1 calc R . .
C10 C 0.5735(5) -0.0876(2) 0.7581(6) 0.0334(14) Uani 1 1 d . . .
H10 H 0.508356 -0.105904 0.758069 0.040 Uiso 1 1 calc R . .
C11 C 0.5745(5) -0.0514(2) 0.6599(6) 0.0327(13) Uani 1 1 d . . .
H11 H 0.509320 -0.044964 0.593338 0.039 Uiso 1 1 calc R . .
C12 C 0.6711(4) -0.0244(2) 0.6586(5) 0.0260(12) Uani 1 1 d . . .
H12 H 0.670657 -0.000395 0.590338 0.031 Uiso 1 1 calc R . .
C13 C 1.1393(4) 0.1053(2) 0.6239(5) 0.0229(11) Uani 1 1 d . . .
C14 C 1.1760(5) 0.0968(2) 0.7772(5) 0.0290(13) Uani 1 1 d . . .
H14A H 1.110985 0.091981 0.813872 0.043 Uiso 1 1 calc GR . .
H14B H 1.217255 0.126088 0.819482 0.043 Uiso 1 1 calc GR . .
H14C H 1.222947 0.067056 0.795318 0.043 Uiso 1 1 calc GR . .
C15 C 1.2418(5) 0.1100(2) 0.5628(6) 0.0365(14) Uani 1 1 d . . .
H15A H 1.286235 0.079452 0.582124 0.055 Uiso 1 1 calc GR . .
H15B H 1.285936 0.138859 0.602281 0.055 Uiso 1 1 calc GR . .
H15C H 1.217696 0.114476 0.465627 0.055 Uiso 1 1 calc GR . .
C16 C 1.0673(5) 0.1532(2) 0.5934(6) 0.0354(14) Uani 1 1 d . . .
H16A H 1.040970 0.157090 0.496246 0.053 Uiso 1 1 calc GR . .
H16B H 1.111306 0.182498 0.630242 0.053 Uiso 1 1 calc GR . .
H16C H 1.004220 0.150262 0.634487 0.053 Uiso 1 1 calc GR . .
C17 C 0.5897(4) 0.0466(2) -0.0530(6) 0.0294(12) Uani 1 1 d . . .
H17A H 0.576627 0.045626 0.038470 0.035 Uiso 1 1 calc R . .
H17B H 0.597436 0.011833 -0.083150 0.035 Uiso 1 1 calc R . .
C18 C 0.4954(5) 0.0733(3) -0.1493(8) 0.0478(18) Uani 1 1 d . . .
H18A H 0.460814 0.098568 -0.101609 0.057 Uiso 1 1 calc R . .
H18B H 0.438492 0.049121 -0.194098 0.057 Uiso 1 1 calc R . .
C19 C 0.5516(6) 0.0983(3) -0.2510(7) 0.0470(18) Uani 1 1 d . . .
H19A H 0.559006 0.074666 -0.322721 0.056 Uiso 1 1 calc R . .
H19B H 0.510316 0.128229 -0.291991 0.056 Uiso 1 1 calc R . .
C20 C 0.6644(5) 0.1127(3) -0.1633(7) 0.0393(15) Uani 1 1 d . . .
H20A H 0.721257 0.111709 -0.216201 0.047 Uiso 1 1 calc R . .
H20B H 0.662132 0.146873 -0.126700 0.047 Uiso 1 1 calc R . .
C21 C 1.0016(5) 0.1509(2) 0.1991(6) 0.0350(14) Uani 1 1 d . . .
H21A H 1.073236 0.134479 0.236652 0.042 Uiso 1 1 calc R . .
H21B H 0.953464 0.146173 0.262271 0.042 Uiso 1 1 calc R . .
C22 C 1.0177(10) 0.2061(3) 0.1757(8) 0.084(3) Uani 1 1 d . . .
H22A H 1.083795 0.219341 0.239139 0.101 Uiso 1 1 calc R . .
H22B H 0.952590 0.225896 0.183670 0.101 Uiso 1 1 calc R . .
C23 C 1.0327(9) 0.2062(3) 0.0294(8) 0.080(3) Uani 1 1 d . . .
H23A H 1.013873 0.239249 -0.013626 0.096 Uiso 1 1 calc R . .
H23B H 1.109012 0.197367 0.026371 0.096 Uiso 1 1 calc R . .
C24 C 0.9524(6) 0.1665(2) -0.0362(7) 0.0426(16) Uani 1 1 d . . .
H24A H 0.878412 0.181145 -0.070617 0.051 Uiso 1 1 calc R . .
H24B H 0.976981 0.150926 -0.111796 0.051 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
Te1 U1 Te1 180.0 3_756 .
Te1 U1 Te2 90.259(12) . 3_756
Te1 U1 Te2 90.258(12) 3_756 .
Te1 U1 Te2 89.742(12) . .
Te1 U1 Te2 89.742(12) 3_756 3_756
Te2 U1 Te2 180.0 3_756 .
N1 U1 Te1 100.36(13) 3_756 3_756
N1 U1 Te1 100.35(13) . .
N1 U1 Te1 79.65(13) . 3_756
N1 U1 Te1 79.65(13) 3_756 .
N1 U1 Te2 81.68(12) 3_756 3_756
N1 U1 Te2 98.32(12) 3_756 .
N1 U1 Te2 98.33(12) . 3_756
N1 U1 Te2 81.68(12) . .
N1 U1 N1 180.0 3_756 .
U1 Te1 Na1 92.13(4) . .
C1 Te1 U1 110.82(14) . .
C1 Te1 Na1 99.24(16) . .
U1 Te2 Na1 165.70(4) . 1_556
U1 Te2 Na1 90.75(4) . 3_756
Na1 Te2 Na1 87.52(5) 1_556 3_756
C7 Te2 U1 110.50(13) . .
C7 Te2 Na1 107.31(14) . 3_756
C7 Te2 Na1 83.52(13) . 1_556
Te1 Na1 Te2 85.02(5) . 3_756
Te1 Na1 Te2 155.77(8) . 1_554
Te2 Na1 Te2 92.48(5) 1_554 3_756
O1 Na1 Te1 86.98(11) . .
O1 Na1 Te2 89.40(11) . 1_554
O1 Na1 Te2 164.56(13) . 3_756
O2 Na1 Te1 105.89(12) . .
O2 Na1 Te2 98.32(12) . 1_554
O2 Na1 Te2 98.31(12) . 3_756
O2 Na1 O1 96.57(16) . .
C17 O1 Na1 122.9(3) . .
C20 O1 Na1 124.9(3) . .
C20 O1 C17 109.9(4) . .
C21 O2 Na1 118.7(3) . .
C24 O2 Na1 131.6(4) . .
C24 O2 C21 109.5(5) . .
C13 N1 U1 172.1(4) . .
C2 C1 Te1 119.8(4) . .
C6 C1 Te1 122.4(5) . .
C6 C1 C2 117.8(6) . .
C1 C2 H2 119.3 . .
C3 C2 C1 121.3(6) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.9 . .
C4 C3 C2 120.2(7) . .
C4 C3 H3 119.9 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.9(7) . .
C5 C4 H4 120.1 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0(7) . .
C6 C5 H5 120.0 . .
C1 C6 C5 120.8(7) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 Te2 121.1(4) . .
C8 C7 C12 118.2(5) . .
C12 C7 Te2 120.6(4) . .
C7 C8 H8 119.5 . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.5 . .
C8 C9 H9 119.7 . .
C8 C9 C10 120.6(5) . .
C10 C9 H9 119.7 . .
C9 C10 H10 120.5 . .
C11 C10 C9 118.9(5) . .
C11 C10 H10 120.5 . .
C10 C11 H11 119.6 . .
C10 C11 C12 120.8(5) . .
C12 C11 H11 119.6 . .
C7 C12 H12 119.7 . .
C11 C12 C7 120.6(5) . .
C11 C12 H12 119.7 . .
N1 C13 C14 109.1(4) . .
N1 C13 C15 108.3(4) . .
N1 C13 C16 108.8(4) . .
C14 C13 C15 110.1(5) . .
C14 C13 C16 110.2(5) . .
C16 C13 C15 110.2(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 H17A 110.6 . .
O1 C17 H17B 110.6 . .
O1 C17 C18 105.5(5) . .
H17A C17 H17B 108.8 . .
C18 C17 H17A 110.6 . .
C18 C17 H17B 110.6 . .
C17 C18 H18A 111.0 . .
C17 C18 H18B 111.0 . .
C17 C18 C19 103.6(5) . .
H18A C18 H18B 109.0 . .
C19 C18 H18A 111.0 . .
C19 C18 H18B 111.0 . .
C18 C19 H19A 111.3 . .
C18 C19 H19B 111.3 . .
H19A C19 H19B 109.2 . .
C20 C19 C18 102.3(5) . .
C20 C19 H19A 111.3 . .
C20 C19 H19B 111.3 . .
O1 C20 C19 106.3(5) . .
O1 C20 H20A 110.5 . .
O1 C20 H20B 110.5 . .
C19 C20 H20A 110.5 . .
C19 C20 H20B 110.5 . .
H20A C20 H20B 108.7 . .
O2 C21 H21A 110.6 . .
O2 C21 H21B 110.6 . .
O2 C21 C22 105.9(5) . .
H21A C21 H21B 108.7 . .
C22 C21 H21A 110.6 . .
C22 C21 H21B 110.6 . .
C21 C22 H22A 111.4 . .
C21 C22 H22B 111.4 . .
C21 C22 C23 101.9(7) . .
H22A C22 H22B 109.3 . .
C23 C22 H22A 111.4 . .
C23 C22 H22B 111.4 . .
C22 C23 H23A 111.3 . .
C22 C23 H23B 111.3 . .
H23A C23 H23B 109.2 . .
C24 C23 C22 102.3(6) . .
C24 C23 H23A 111.3 . .
C24 C23 H23B 111.3 . .
O2 C24 C23 105.9(5) . .
O2 C24 H24A 110.5 . .
O2 C24 H24B 110.5 . .
C23 C24 H24A 110.5 . .
C23 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Te1 3.0989(4) 3_756
U1 Te1 3.0989(4) .
U1 Te2 3.1176(5) .
U1 Te2 3.1176(5) 3_756
U1 N1 1.854(4) 3_756
U1 N1 1.854(4) .
Te1 Na1 3.232(2) .
Te1 C1 2.122(5) .
Te2 Na1 3.255(2) 1_556
Te2 Na1 3.287(2) 3_756
Te2 C7 2.131(5) .
Na1 O1 2.320(4) .
Na1 O2 2.293(4) .
O1 C17 1.444(6) .
O1 C20 1.429(7) .
O2 C21 1.440(7) .
O2 C24 1.422(7) .
N1 C13 1.480(7) .
C1 C2 1.397(8) .
C1 C6 1.375(8) .
C2 H2 0.9300 .
C2 C3 1.371(9) .
C3 H3 0.9300 .
C3 C4 1.365(10) .
C4 H4 0.9300 .
C4 C5 1.375(11) .
C5 H5 0.9300 .
C5 C6 1.393(9) .
C6 H6 0.9300 .
C7 C8 1.385(7) .
C7 C12 1.391(7) .
C8 H8 0.9300 .
C8 C9 1.373(8) .
C9 H9 0.9300 .
C9 C10 1.385(8) .
C10 H10 0.9300 .
C10 C11 1.370(8) .
C11 H11 0.9300 .
C11 C12 1.380(8) .
C12 H12 0.9300 .
C13 C14 1.519(7) .
C13 C15 1.525(8) .
C13 C16 1.521(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.495(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.509(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.503(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.484(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.523(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.476(10) .
C24 H24A 0.9700 .
C24 H24B 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
1 0.395 0.250 -0.834 289.0 72.1
2 0.605 0.750 -0.049 289.0 76.0
