#------------------------------------------------------------------------------
#$Date: 2024-02-02 10:58:29 +0200 (Fri, 02 Feb 2024) $
#$Revision: 289268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/82/4028282.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_4028282
loop_
_publ_author_name
'Ling Chen'
'Ying-Ming Zhang'
'Li-Hua Wang'
'Yu Liu'
_publ_section_title
;
 Molecular Binding Behaviors of Pyromellitic and Naphthalene Diimide
 Derivatives by Tetrasulfonated 1,5-Dinaphtho-(3n+8)-crown-n (n= 8, 10) in
 Aqueous Solution
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5357
_journal_page_last               5363
_journal_paper_doi               10.1021/jo400519z
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C60 H76 N4 Na2 O29 S4'
_chemical_formula_weight         1491.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.212(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0646(16)
_cell_length_b                   19.1312(18)
_cell_length_c                   14.7690(12)
_cell_measurement_reflns_used    14833
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.5
_cell_volume                     4139.8(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42648
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0102(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1821P)²+7.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3177
_refine_ls_wR_factor_ref         0.3289
_reflns_number_gt                7530
_reflns_number_total             9853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400519z_si_002.cif
_cod_data_source_block           3810NDI
_cod_depositor_comments
;

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         745.73
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C30 H38 N2 Na O14.50 S2'
_cod_database_code               4028282
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61411(7) 0.65341(6) 0.76670(8) 0.0426(3) Uani 1 1 d . . .
S2 S 1.04679(7) 0.72652(6) 1.13448(7) 0.0362(3) Uani 1 1 d . . .
Na1 Na 0.69073(11) 0.56754(10) 0.60541(13) 0.0415(4) Uani 1 1 d . . .
O1 O 0.6050(2) 0.61482(19) 0.6784(2) 0.0468(8) Uani 1 1 d . . .
O2 O 0.6134(2) 0.72883(19) 0.7549(3) 0.0522(9) Uani 1 1 d . . .
O3 O 0.5454(2) 0.6296(2) 0.8011(3) 0.0592(10) Uani 1 1 d . . .
O4 O 1.1009(2) 0.66303(19) 1.1633(2) 0.0475(8) Uani 1 1 d . . .
O5 O 1.0980(2) 0.78439(17) 1.1184(2) 0.0439(7) Uani 1 1 d . . .
O6 O 1.0058(2) 0.7476(2) 1.2014(2) 0.0518(9) Uani 1 1 d . . .
O7 O 0.7659(2) 0.69387(15) 0.7191(2) 0.0359(6) Uani 1 1 d . . .
O8 O 0.6965(2) 0.66291(16) 0.5107(2) 0.0405(7) Uani 1 1 d . . .
O9 O 0.8046(2) 0.54634(17) 0.5386(2) 0.0448(7) Uani 1 1 d . . .
O10 O 0.9820(2) 0.46733(17) 0.6159(2) 0.0418(7) Uani 1 1 d . . .
O11 O 0.9337(2) 0.61713(17) 1.1482(2) 0.0428(7) Uani 1 1 d . . .
O12 O 0.7675(3) 0.4930(2) 0.7308(3) 0.0627(11) Uani 1 1 d . . .
C1 C 0.7209(3) 0.6344(2) 0.8691(3) 0.0334(8) Uani 1 1 d . . .
C2 C 0.7117(3) 0.5914(2) 0.9395(3) 0.0381(9) Uani 1 1 d . . .
H2 H 0.6554 0.5683 0.9250 0.046 Uiso 1 1 calc R . .
C3 C 0.7852(3) 0.5814(2) 1.0329(3) 0.0370(9) Uani 1 1 d . . .
H3 H 0.7806 0.5478 1.0780 0.044 Uiso 1 1 calc R . .
C4 C 0.8636(3) 0.6205(2) 1.0585(3) 0.0337(8) Uani 1 1 d . . .
C5 C 0.8764(2) 0.6673(2) 0.9895(3) 0.0294(7) Uani 1 1 d . . .
C6 C 0.8051(3) 0.66905(19) 0.8894(3) 0.0300(7) Uani 1 1 d . . .
C7 C 0.8248(3) 0.7051(2) 0.8156(3) 0.0323(8) Uani 1 1 d . . .
C8 C 0.9021(3) 0.7455(2) 0.8414(3) 0.0376(9) Uani 1 1 d . . .
H8 H 0.9131 0.7702 0.7916 0.045 Uiso 1 1 calc R . .
C9 C 0.9640(3) 0.7504(2) 0.9398(3) 0.0344(8) Uani 1 1 d . . .
H9 H 1.0142 0.7816 0.9565 0.041 Uiso 1 1 calc R . .
C10 C 0.9553(3) 0.7120(2) 1.0136(3) 0.0312(8) Uani 1 1 d . . .
C11 C 0.7638(4) 0.7460(3) 0.6487(3) 0.0566(14) Uani 1 1 d . . .
H11A H 0.8227 0.7465 0.6421 0.068 Uiso 1 1 calc R . .
H11B H 0.7544 0.7927 0.6719 0.068 Uiso 1 1 calc R . .
C12 C 0.6873(4) 0.7299(2) 0.5497(3) 0.0458(11) Uani 1 1 d . . .
H12A H 0.6286 0.7313 0.5569 0.055 Uiso 1 1 calc R . .
H12B H 0.6852 0.7667 0.5017 0.055 Uiso 1 1 calc R . .
C13 C 0.7690(5) 0.6605(3) 0.4746(6) 0.074(2) Uani 1 1 d . . .
H13A H 0.8269 0.6782 0.5262 0.089 Uiso 1 1 calc R . .
H13B H 0.7524 0.6899 0.4146 0.089 Uiso 1 1 calc R . .
C14 C 0.7795(6) 0.5865(3) 0.4509(5) 0.078(2) Uani 1 1 d . . .
H14A H 0.7213 0.5690 0.3996 0.094 Uiso 1 1 calc R . .
H14B H 0.8271 0.5828 0.4248 0.094 Uiso 1 1 calc R . .
C15 C 0.8149(3) 0.4746(3) 0.5213(4) 0.0458(10) Uani 1 1 d . . .
H15A H 0.7667 0.4612 0.4561 0.055 Uiso 1 1 calc R . .
H15B H 0.8058 0.4464 0.5727 0.055 Uiso 1 1 calc R . .
C16 C 0.9078(3) 0.4566(3) 0.5222(3) 0.0446(10) Uani 1 1 d . . .
H16A H 0.9074 0.4070 0.5029 0.054 Uiso 1 1 calc R . .
H16B H 0.9176 0.4855 0.4718 0.054 Uiso 1 1 calc R . .
C17 C 0.9829(3) 0.4189(2) 0.6882(3) 0.0378(9) Uani 1 1 d . . .
H17A H 0.9748 0.3708 0.6611 0.045 Uiso 1 1 calc R . .
H17B H 0.9327 0.4291 0.7087 0.045 Uiso 1 1 calc R . .
C18 C 1.0745(3) 0.4257(2) 0.7763(3) 0.0337(8) Uani 1 1 d . . .
H18A H 1.1245 0.4088 0.7591 0.040 Uiso 1 1 calc R . .
H18B H 1.0867 0.4749 0.7985 0.040 Uiso 1 1 calc R . .
C19 C 0.8138(4) 0.4797(3) 0.8195(4) 0.0555(13) Uani 1 1 d . . .
C20 C 0.9051(4) 0.5089(3) 0.8746(3) 0.0517(13) Uani 1 1 d . . .
C21 C 0.9423(4) 0.5563(3) 0.8308(3) 0.0530(13) Uani 1 1 d . . .
H21 H 0.9087 0.5698 0.7637 0.064 Uiso 1 1 calc R . .
C22 C 1.0270(4) 0.5838(3) 0.8834(4) 0.0584(15) Uani 1 1 d . . .
H22 H 1.0513 0.6175 0.8536 0.070 Uiso 1 1 calc R . .
C23 C 1.0772(4) 0.5627(3) 0.9800(4) 0.0538(13) Uani 1 1 d . . .
C24 C 1.0433(3) 0.5140(2) 1.0262(3) 0.0464(11) Uani 1 1 d . . .
C25 C 1.1705(4) 0.5892(4) 1.0361(4) 0.0661(16) Uani 1 1 d . . .
N1 N 0.7777(3) 0.4363(3) 0.8697(3) 0.0689(15) Uani 1 1 d . . .
O13 O 1.2076(4) 0.6336(4) 0.9992(3) 0.0913(17) Uani 1 1 d . . .
O14 O 0.5852(3) 0.4949(3) 0.4896(4) 0.0815(15) Uani 1 1 d D . .
H14C H 0.568(6) 0.512(3) 0.431(2) 0.098 Uiso 1 1 d D . .
H14D H 0.576(6) 0.4509(9) 0.487(5) 0.098 Uiso 1 1 d D . .
C26 C 0.6843(6) 0.4137(5) 0.8171(6) 0.107(3) Uani 1 1 d DU . .
H26A H 0.6482 0.4485 0.7710 0.128 Uiso 0.449(8) 1 d PR A 1
H26B H 0.6584 0.4055 0.8643 0.128 Uiso 0.449(8) 1 d PR A 1
H26C H 0.6474 0.4479 0.7704 0.128 Uiso 0.551(8) 1 d PR A 2
H26D H 0.6581 0.4040 0.8637 0.128 Uiso 0.551(8) 1 d PR A 2
C27 C 0.6854(9) 0.3447(7) 0.7691(14) 0.144(4) Uani 0.449(8) 1 d PDU A 1
H27A H 0.6922 0.3509 0.7059 0.173 Uiso 0.449(8) 1 calc PR A 1
H27B H 0.7346 0.3139 0.8138 0.173 Uiso 0.449(8) 1 calc PR A 1
C28 C 0.5849(9) 0.3080(7) 0.8494(8) 0.071(4) Uani 0.449(8) 1 d PDU A 1
H28A H 0.5791 0.3539 0.8757 0.107 Uiso 0.449(8) 1 calc PR A 1
H28B H 0.6396 0.2844 0.8968 0.107 Uiso 0.449(8) 1 calc PR A 1
H28C H 0.5309 0.2797 0.8392 0.107 Uiso 0.449(8) 1 calc PR A 1
C29 C 0.5194(9) 0.3652(9) 0.6862(11) 0.085(5) Uani 0.449(8) 1 d PDU A 1
H29A H 0.4610 0.3517 0.6872 0.127 Uiso 0.449(8) 1 calc PR A 1
H29B H 0.5151 0.3620 0.6182 0.127 Uiso 0.449(8) 1 calc PR A 1
H29C H 0.5342 0.4133 0.7102 0.127 Uiso 0.449(8) 1 calc PR A 1
C30 C 0.5813(14) 0.2464(7) 0.7020(14) 0.180(9) Uani 0.449(8) 1 d PDU A 1
H30A H 0.6261 0.2414 0.6732 0.269 Uiso 0.449(8) 1 calc PR A 1
H30B H 0.5196 0.2426 0.6493 0.269 Uiso 0.449(8) 1 calc PR A 1
H30C H 0.5907 0.2094 0.7511 0.269 Uiso 0.449(8) 1 calc PR A 1
N2 N 0.5928(8) 0.3172(6) 0.7520(8) 0.094(3) Uani 0.449(8) 1 d PDU A 1
O15 O 0.6445(19) 0.3430(14) 0.518(2) 0.096(7) Uani 0.225(4) 1 d PU A 1
N2' N 0.6170(7) 0.3122(6) 0.6698(8) 0.094(3) Uani 0.551(8) 1 d PDU A 2
C27' C 0.6872(10) 0.3463(9) 0.7612(14) 0.144(4) Uani 0.551(8) 1 d PDU A 2
H27C H 0.7411 0.3525 0.7457 0.173 Uiso 0.551(8) 1 calc PR A 2
H27D H 0.7042 0.3093 0.8126 0.173 Uiso 0.551(8) 1 calc PR A 2
C30' C 0.6405(14) 0.2371(7) 0.6656(17) 0.180(9) Uani 0.551(8) 1 d PDU A 2
H30D H 0.5987 0.2169 0.6023 0.269 Uiso 0.551(8) 1 calc PR A 2
H30E H 0.6348 0.2117 0.7204 0.269 Uiso 0.551(8) 1 calc PR A 2
H30F H 0.7033 0.2334 0.6715 0.269 Uiso 0.551(8) 1 calc PR A 2
C29' C 0.5245(8) 0.3192(11) 0.6694(15) 0.130(7) Uani 0.551(8) 1 d PDU A 2
H29D H 0.5083 0.3688 0.6664 0.196 Uiso 0.551(8) 1 calc PR A 2
H29E H 0.5245 0.2985 0.7300 0.196 Uiso 0.551(8) 1 calc PR A 2
H29F H 0.4798 0.2950 0.6113 0.196 Uiso 0.551(8) 1 calc PR A 2
C28' C 0.6183(18) 0.3496(14) 0.5794(14) 0.26(2) Uani 0.551(8) 1 d PDU A 2
H28D H 0.5957 0.3180 0.5221 0.395 Uiso 0.551(8) 1 calc PR A 2
H28E H 0.6809 0.3638 0.5930 0.395 Uiso 0.551(8) 1 calc PR A 2
H28F H 0.5792 0.3911 0.5650 0.395 Uiso 0.551(8) 1 calc PR A 2
O15' O 0.5326(13) 0.2689(10) 0.9186(13) 0.080(5) Uani 0.275(4) 1 d PU A 2
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'
O O 0.0106 0.0060 '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'
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
O2 S1 O1 113.8(2) . .
O2 S1 O3 112.4(2) . .
O1 S1 O3 110.0(2) . .
O2 S1 C1 105.02(19) . .
O1 S1 C1 111.23(19) . .
O3 S1 C1 103.9(2) . .
O6 S2 O4 114.6(2) . .
O6 S2 O5 110.1(2) . .
O4 S2 O5 111.9(2) . .
O6 S2 C10 107.6(2) . .
O4 S2 C10 107.93(19) . .
O5 S2 C10 103.89(18) . .
O1 Na1 O12 95.53(16) . .
O1 Na1 O14 100.84(16) . .
O12 Na1 O14 102.4(2) . .
O1 Na1 O8 98.94(14) . .
O12 Na1 O8 147.69(16) . .
O14 Na1 O8 102.98(19) . .
O1 Na1 O9 164.64(15) . .
O12 Na1 O9 88.78(15) . .
O14 Na1 O9 92.58(16) . .
O8 Na1 O9 70.48(12) . .
O1 Na1 O7 65.24(11) . .
O12 Na1 O7 95.35(13) . .
O14 Na1 O7 158.58(19) . .
O8 Na1 O7 65.51(10) . .
O9 Na1 O7 99.73(12) . .
S1 O1 Na1 140.9(2) . .
C7 O7 C11 116.6(3) . .
C7 O7 Na1 132.8(2) . .
C11 O7 Na1 106.2(2) . .
C12 O8 C13 113.7(4) . .
C12 O8 Na1 115.0(3) . .
C13 O8 Na1 115.3(3) . .
C14 O9 C15 111.8(4) . .
C14 O9 Na1 107.4(3) . .
C15 O9 Na1 113.3(3) . .
C17 O10 C16 112.7(3) . .
C4 O11 C18 119.2(3) . 3_767
C19 O12 Na1 152.3(4) . .
C2 C1 C6 120.3(4) . .
C2 C1 S1 113.2(3) . .
C6 C1 S1 125.4(3) . .
C1 C2 C3 120.8(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.8(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
O11 C4 C3 123.1(4) . .
O11 C4 C5 115.2(3) . .
C3 C4 C5 121.7(4) . .
C4 C5 C10 124.1(3) . .
C4 C5 C6 117.0(3) . .
C10 C5 C6 118.8(3) . .
C1 C6 C7 123.5(4) . .
C1 C6 C5 119.2(3) . .
C7 C6 C5 117.2(3) . .
O7 C7 C8 122.5(4) . .
O7 C7 C6 116.4(3) . .
C8 C7 C6 121.0(4) . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 122.4(4) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C5 119.1(4) . .
C9 C10 S2 113.4(3) . .
C5 C10 S2 127.5(3) . .
O7 C11 C12 109.3(4) . .
O7 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
O7 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
O8 C12 C11 113.1(4) . .
O8 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
O8 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O8 C13 C14 107.5(5) . .
O8 C13 H13A 110.2 . .
C14 C13 H13A 110.2 . .
O8 C13 H13B 110.2 . .
C14 C13 H13B 110.2 . .
H13A C13 H13B 108.5 . .
O9 C14 C13 108.7(5) . .
O9 C14 H14A 110.0 . .
C13 C14 H14A 110.0 . .
O9 C14 H14B 110.0 . .
C13 C14 H14B 110.0 . .
H14A C14 H14B 108.3 . .
O9 C15 C16 113.7(4) . .
O9 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
O9 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
O10 C16 C15 113.7(4) . .
O10 C16 H16A 108.8 . .
C15 C16 H16A 108.8 . .
O10 C16 H16B 108.8 . .
C15 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
O10 C17 C18 107.3(3) . .
O10 C17 H17A 110.3 . .
C18 C17 H17A 110.3 . .
O10 C17 H17B 110.3 . .
C18 C17 H17B 110.3 . .
H17A C17 H17B 108.5 . .
O11 C18 C17 104.6(3) 3_767 .
O11 C18 H18A 110.8 3_767 .
C17 C18 H18A 110.8 . .
O11 C18 H18B 110.8 3_767 .
C17 C18 H18B 110.8 . .
H18A C18 H18B 108.9 . .
O12 C19 N1 119.1(6) . .
O12 C19 C20 122.6(6) . .
N1 C19 C20 118.2(5) . .
C21 C20 C24 120.1(5) . 3_767
C21 C20 C19 121.0(4) . .
C24 C20 C19 118.8(5) 3_767 .
C22 C21 C20 120.5(5) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.9(6) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 121.5(6) . .
C22 C23 C25 120.5(6) . .
C24 C23 C25 117.9(5) . .
C23 C24 C24 119.3(5) . 3_767
C23 C24 C20 122.0(5) . 3_767
C24 C24 C20 118.7(6) 3_767 3_767
O13 C25 N1 117.9(6) . 3_767
O13 C25 C23 122.2(5) . .
N1 C25 C23 119.8(6) 3_767 .
C25 N1 C19 122.4(6) 3_767 .
C25 N1 C26 119.9(7) 3_767 .
C19 N1 C26 117.5(5) . .
Na1 O14 H14C 111(5) . .
Na1 O14 H14D 134(5) . .
H14C O14 H14D 110.3(18) . .
N1 C26 C27 107.9(8) . .
N1 C26 C27' 106.6(8) . .
C27 C26 C27' 4.8(13) . .
N1 C26 H26A 111.5 . .
C27 C26 H26A 113.2 . .
C27' C26 H26A 110.0 . .
N1 C26 H26B 108.8 . .
C27 C26 H26B 107.0 . .
C27' C26 H26B 111.7 . .
H26A C26 H26B 108.3 . .
N1 C26 H26C 112.4 . .
C27 C26 H26C 112.5 . .
C27' C26 H26C 109.3 . .
H26A C26 H26C 0.9 . .
H26B C26 H26C 108.0 . .
N1 C26 H26D 109.7 . .
C27 C26 H26D 105.3 . .
C27' C26 H26D 110.0 . .
H26A C26 H26D 109.1 . .
H26B C26 H26D 1.7 . .
H26C C26 H26D 108.8 . .
N2 C27 C26 100.7(8) . .
N2 C27 H27A 111.6 . .
C26 C27 H27A 111.6 . .
N2 C27 H27B 111.6 . .
C26 C27 H27B 111.6 . .
H27A C27 H27B 109.4 . .
C29 N2 C27 110.9(7) . .
C29 N2 C28 109.8(6) . .
C27 N2 C28 110.3(6) . .
C29 N2 C30 109.0(7) . .
C27 N2 C30 108.1(7) . .
C28 N2 C30 108.6(6) . .
C29' N2' C30' 110.8(6) . .
C29' N2' C27' 110.0(6) . .
C30' N2' C27' 110.2(7) . .
C29' N2' C28' 109.0(7) . .
C30' N2' C28' 108.8(6) . .
C27' N2' C28' 107.9(6) . .
N2' C27' C26 131.8(11) . .
N2' C27' H27C 104.3 . .
C26 C27' H27C 104.3 . .
N2' C27' H27D 104.3 . .
C26 C27' H27D 104.3 . .
H27C C27' H27D 105.6 . .
N2' C30' H30D 109.5 . .
N2' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
N2' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
N2' C29' H29D 109.5 . .
N2' C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
N2' C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
N2' C28' H28D 109.5 . .
N2' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
N2' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.453(4) .
S1 O1 1.454(3) .
S1 O3 1.464(4) .
S1 C1 1.798(4) .
S2 O6 1.451(3) .
S2 O4 1.452(3) .
S2 O5 1.456(3) .
S2 C10 1.808(4) .
Na1 O1 2.256(4) .
Na1 O12 2.261(4) .
Na1 O14 2.313(4) .
Na1 O8 2.324(3) .
Na1 O9 2.442(4) .
Na1 O7 2.908(3) .
O7 C7 1.365(5) .
O7 C11 1.431(5) .
O8 C12 1.438(5) .
O8 C13 1.466(6) .
O9 C14 1.415(6) .
O9 C15 1.419(6) .
O10 C17 1.410(5) .
O10 C16 1.423(5) .
O11 C4 1.344(5) .
O11 C18 1.432(5) 3_767
O12 C19 1.238(6) .
C1 C2 1.381(6) .
C1 C6 1.422(5) .
C2 C3 1.413(6) .
C2 H2 0.9500 .
C3 C4 1.378(6) .
C3 H3 0.9500 .
C4 C5 1.432(5) .
C5 C10 1.448(5) .
C5 C6 1.453(5) .
C6 C7 1.431(5) .
C7 C8 1.378(6) .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C10 1.369(5) .
C9 H9 0.9500 .
C11 C12 1.506(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.483(9) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.526(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.519(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O11 1.432(5) 3_767
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N1 1.388(8) .
C19 C20 1.465(8) .
C20 C21 1.385(8) .
C20 C24 1.424(6) 3_767
C21 C22 1.366(9) .
C21 H21 0.9500 .
C22 C23 1.381(7) .
C22 H22 0.9500 .
C23 C24 1.390(8) .
C23 C25 1.474(9) .
C24 C24 1.393(11) 3_767
C24 C20 1.424(6) 3_767
C25 O13 1.281(9) .
C25 N1 1.384(7) 3_767
N1 C25 1.384(7) 3_767
N1 C26 1.444(10) .
O14 H14C 0.852(10) .
O14 H14D 0.853(10) .
C26 C27 1.501(10) .
C26 C27' 1.541(9) .
C26 H26A 0.9599 .
C26 H26B 0.9599 .
C26 H26C 0.9599 .
C26 H26D 0.9600 .
C27 N2 1.498(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 N2 1.506(9) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 N2 1.496(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N2 1.517(9) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N2' C29' 1.490(9) .
N2' C30' 1.492(10) .
N2' C27' 1.508(9) .
N2' C28' 1.522(10) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
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_4
O2 S1 O1 Na1 90.4(4) . .
O3 S1 O1 Na1 -142.6(4) . .
C1 S1 O1 Na1 -28.0(4) . .
O12 Na1 O1 S1 60.4(4) . .
O14 Na1 O1 S1 164.2(4) . .
O8 Na1 O1 S1 -90.6(4) . .
O9 Na1 O1 S1 -45.4(8) . .
O7 Na1 O1 S1 -32.9(3) . .
O1 Na1 O7 C7 91.8(3) . .
O12 Na1 O7 C7 -1.9(4) . .
O14 Na1 O7 C7 144.3(5) . .
O8 Na1 O7 C7 -154.8(4) . .
O9 Na1 O7 C7 -91.5(3) . .
O1 Na1 O7 C11 -113.5(3) . .
O12 Na1 O7 C11 152.9(3) . .
O14 Na1 O7 C11 -61.0(6) . .
O8 Na1 O7 C11 0.0(3) . .
O9 Na1 O7 C11 63.2(3) . .
O1 Na1 O8 C12 26.9(3) . .
O12 Na1 O8 C12 -88.6(4) . .
O14 Na1 O8 C12 130.3(3) . .
O9 Na1 O8 C12 -141.5(3) . .
O7 Na1 O8 C12 -30.5(3) . .
O1 Na1 O8 C13 162.3(4) . .
O12 Na1 O8 C13 46.7(5) . .
O14 Na1 O8 C13 -94.3(4) . .
O9 Na1 O8 C13 -6.2(4) . .
O7 Na1 O8 C13 104.8(4) . .
O1 Na1 O9 C14 -73.8(7) . .
O12 Na1 O9 C14 179.6(4) . .
O14 Na1 O9 C14 77.2(5) . .
O8 Na1 O9 C14 -25.7(4) . .
O7 Na1 O9 C14 -85.2(4) . .
O1 Na1 O9 C15 162.2(5) . .
O12 Na1 O9 C15 55.6(3) . .
O14 Na1 O9 C15 -46.8(3) . .
O8 Na1 O9 C15 -149.7(3) . .
O7 Na1 O9 C15 150.8(3) . .
O1 Na1 O12 C19 -51.4(9) . .
O14 Na1 O12 C19 -153.8(9) . .
O8 Na1 O12 C19 65.0(10) . .
O9 Na1 O12 C19 113.8(9) . .
O7 Na1 O12 C19 14.2(9) . .
O2 S1 C1 C2 131.0(3) . .
O1 S1 C1 C2 -105.4(3) . .
O3 S1 C1 C2 12.8(4) . .
O2 S1 C1 C6 -37.1(4) . .
O1 S1 C1 C6 86.4(4) . .
O3 S1 C1 C6 -155.3(4) . .
C6 C1 C2 C3 0.5(6) . .
S1 C1 C2 C3 -168.3(3) . .
C1 C2 C3 C4 7.0(6) . .
C18 O11 C4 C3 -3.9(6) 3_767 .
C18 O11 C4 C5 177.1(3) 3_767 .
C2 C3 C4 O11 175.5(4) . .
C2 C3 C4 C5 -5.5(6) . .
O11 C4 C5 C10 -4.1(6) . .
C3 C4 C5 C10 176.9(4) . .
O11 C4 C5 C6 175.9(3) . .
C3 C4 C5 C6 -3.1(6) . .
C2 C1 C6 C7 169.5(4) . .
S1 C1 C6 C7 -23.1(5) . .
C2 C1 C6 C5 -9.3(6) . .
S1 C1 C6 C5 158.1(3) . .
C4 C5 C6 C1 10.4(5) . .
C10 C5 C6 C1 -169.6(3) . .
C4 C5 C6 C7 -168.4(3) . .
C10 C5 C6 C7 11.5(5) . .
C11 O7 C7 C8 -25.4(6) . .
Na1 O7 C7 C8 127.4(4) . .
C11 O7 C7 C6 158.2(4) . .
Na1 O7 C7 C6 -49.1(5) . .
C1 C6 C7 O7 -12.3(6) . .
C5 C6 C7 O7 166.5(3) . .
C1 C6 C7 C8 171.2(4) . .
C5 C6 C7 C8 -10.0(6) . .
O7 C7 C8 C9 -174.3(4) . .
C6 C7 C8 C9 2.0(6) . .
C7 C8 C9 C10 5.0(7) . .
C8 C9 C10 C5 -3.2(6) . .
C8 C9 C10 S2 178.4(3) . .
C4 C5 C10 C9 174.7(4) . .
C6 C5 C10 C9 -5.2(5) . .
C4 C5 C10 S2 -7.1(6) . .
C6 C5 C10 S2 172.9(3) . .
O6 S2 C10 C9 124.6(3) . .
O4 S2 C10 C9 -111.2(3) . .
O5 S2 C10 C9 7.8(4) . .
O6 S2 C10 C5 -53.7(4) . .
O4 S2 C10 C5 70.6(4) . .
O5 S2 C10 C5 -170.5(3) . .
C7 O7 C11 C12 -172.7(4) . .
Na1 O7 C11 C12 27.8(5) . .
C13 O8 C12 C11 -72.6(6) . .
Na1 O8 C12 C11 63.5(5) . .
O7 C11 C12 O8 -59.9(6) . .
C12 O8 C13 C14 171.8(5) . .
Na1 O8 C13 C14 35.9(7) . .
C15 O9 C14 C13 179.3(5) . .
Na1 O9 C14 C13 54.4(7) . .
O8 C13 C14 O9 -60.8(8) . .
C14 O9 C15 C16 82.7(6) . .
Na1 O9 C15 C16 -155.7(3) . .
C17 O10 C16 C15 69.6(5) . .
O9 C15 C16 O10 64.2(5) . .
C16 O10 C17 C18 168.1(3) . .
O10 C17 C18 O11 172.1(3) . 3_767
Na1 O12 C19 N1 115.8(9) . .
Na1 O12 C19 C20 -63.2(10) . .
O12 C19 C20 C21 3.6(7) . .
N1 C19 C20 C21 -175.4(5) . .
O12 C19 C20 C24 -174.5(4) . 3_767
N1 C19 C20 C24 6.5(7) . 3_767
C24 C20 C21 C22 -2.9(7) 3_767 .
C19 C20 C21 C22 179.1(4) . .
C20 C21 C22 C23 2.1(7) . .
C21 C22 C23 C24 -0.7(7) . .
C21 C22 C23 C25 176.9(5) . .
C22 C23 C24 C24 0.1(8) . 3_767
C25 C23 C24 C24 -177.5(5) . 3_767
C22 C23 C24 C20 179.2(4) . 3_767
C25 C23 C24 C20 1.6(7) . 3_767
C22 C23 C25 O13 1.8(9) . .
C24 C23 C25 O13 179.5(6) . .
C22 C23 C25 N1 -175.4(5) . 3_767
C24 C23 C25 N1 2.2(8) . 3_767
O12 C19 N1 C25 170.3(5) . 3_767
C20 C19 N1 C25 -10.6(8) . 3_767
O12 C19 N1 C26 -5.1(8) . .
C20 C19 N1 C26 174.0(6) . .
C25 N1 C26 C27 -82.6(11) 3_767 .
C19 N1 C26 C27 92.9(11) . .
C25 N1 C26 C27' -87.5(12) 3_767 .
C19 N1 C26 C27' 88.0(12) . .
N1 C26 C27 N2 160.1(8) . .
C27' C26 C27 N2 -124(11) . .
C26 C27 N2 C29 60.1(12) . .
C26 C27 N2 C28 -61.8(12) . .
C26 C27 N2 C30 179.6(11) . .
C29' N2' C27' C26 -38(2) . .
C30' N2' C27' C26 -161(2) . .
C28' N2' C27' C26 81(2) . .
N1 C26 C27' N2' -155.7(17) . .
C27 C26 C27' N2' 98(11) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 455 176 ' '
2 0.500 0.500 0.000 452 176 ' '
