#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/30/4333050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333050
loop_
_publ_author_name
'Zeller, Jürgen'
'Radius, Udo'
_publ_section_title
;
 Alkali-Metalated Forms of Thiacalix[4]arenes
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9487
_journal_page_last               9492
_journal_paper_doi               10.1021/ic0613311
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C70 H72 N6 Na4 O4 S4'
_chemical_formula_weight         1281.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.62(3)
_cell_angle_beta                 101.38(3)
_cell_angle_gamma                110.04(3)
_cell_formula_units_Z            2
_cell_length_a                   14.513(3)
_cell_length_b                   15.335(3)
_cell_length_c                   17.759(4)
_cell_measurement_reflns_used    19925
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      56.46
_cell_measurement_theta_min      3.05
_cell_volume                     3413.3(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16183
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0772
_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)+(0.1473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                7842
_reflns_number_total             10554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613311sup3.cif
_cod_data_source_block           jzna
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C140 H144 N12 Na8 O8 S8'
_cod_original_formula_weight         2563.07
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3413.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333050
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29654(7) 0.91724(7) 0.11798(6) 0.0347(2) Uani 1 d . . .
S2 S 0.28646(7) 0.54243(7) 0.07887(5) 0.0343(2) Uani 1 d . . .
S3 S 0.05427(7) 0.56086(7) -0.19169(6) 0.0352(2) Uani 1 d . . .
S4 S -0.07155(7) 0.79664(7) 0.19736(5) 0.0341(2) Uani 1 d . . .
Na1 Na 0.09855(10) 0.53746(10) -0.02767(8) 0.0345(3) Uani 1 d . . .
Na2 Na 0.12565(11) 0.68987(11) 0.16296(9) 0.0407(4) Uani 1 d . . .
Na3 Na -0.09026(10) 0.67381(10) 0.03100(8) 0.0348(3) Uani 1 d . . .
Na4 Na 0.12952(11) 0.76023(12) -0.02027(9) 0.0410(4) Uani 1 d . . .
O1 O 0.06331(19) 0.80400(19) 0.08319(15) 0.0375(6) Uani 1 d . . .
O2 O 0.19959(17) 0.69141(18) 0.06222(15) 0.0332(5) Uani 1 d . . .
O3 O 0.05658(18) 0.44667(19) 0.06058(14) 0.0348(5) Uani 1 d . . .
O4 O 0.04934(18) 0.39332(18) -0.12831(14) 0.0330(5) Uani 1 d . . .
N1 N 0.2767(3) 0.7946(3) -0.0790(2) 0.0500(8) Uani 1 d . . .
N2 N 0.2310(2) 0.7608(2) 0.3055(2) 0.0417(7) Uani 1 d . . .
N3 N 0.0505(3) 0.8228(3) -0.1158(2) 0.0510(9) Uani 1 d . . .
N4 N -0.1931(2) 0.7341(3) -0.0521(2) 0.0437(8) Uani 1 d . . .
N5 N 0.3445(4) 0.4847(4) -0.1244(3) 0.0808(14) Uani 1 d . . .
N6 N 0.4047(6) 0.6754(6) -0.3034(5) 0.130(2) Uiso 1 d . . .
C10 C 0.1125(3) 0.8618(3) 0.1577(2) 0.0324(7) Uani 1 d . . .
C11 C 0.0639(3) 0.8710(3) 0.2208(2) 0.0323(7) Uani 1 d . . .
C12 C 0.2219(3) 0.9227(3) 0.1875(2) 0.0326(7) Uani 1 d . . .
C13 C 0.1158(3) 0.9399(3) 0.2990(2) 0.0356(8) Uani 1 d . . .
H13A H 0.0790 0.9431 0.3376 0.043 Uiso 1 calc R . .
C14 C 0.2710(3) 0.9916(3) 0.2657(2) 0.0367(8) Uani 1 d . . .
H14A H 0.3427 1.0318 0.2808 0.044 Uiso 1 calc R . .
C15 C 0.2193(3) 1.0045(3) 0.3237(2) 0.0364(8) Uani 1 d . . .
C16 C 0.2721(3) 1.0912(3) 0.4057(2) 0.0427(9) Uani 1 d . . .
C17 C 0.2784(4) 1.1864(3) 0.3896(3) 0.0556(11) Uani 1 d . . .
H17A H 0.3168 1.1965 0.3506 0.083 Uiso 1 calc R . .
H17B H 0.3138 1.2428 0.4411 0.083 Uiso 1 calc R . .
H17C H 0.2085 1.1807 0.3667 0.083 Uiso 1 calc R . .
C18 C 0.3814(4) 1.1045(4) 0.4455(3) 0.0562(11) Uani 1 d . . .
H18A H 0.4216 1.1141 0.4076 0.084 Uiso 1 calc R . .
H18B H 0.3788 1.0454 0.4584 0.084 Uiso 1 calc R . .
H18C H 0.4139 1.1625 0.4960 0.084 Uiso 1 calc R . .
C19 C 0.2113(4) 1.0762(4) 0.4664(3) 0.0616(12) Uani 1 d . . .
H19A H 0.1405 1.0674 0.4420 0.092 Uiso 1 calc R . .
H19B H 0.2447 1.1344 0.5168 0.092 Uiso 1 calc R . .
H19C H 0.2098 1.0173 0.4793 0.092 Uiso 1 calc R . .
C20 C 0.2976(3) 0.7320(3) 0.1021(2) 0.0332(8) Uani 1 d . . .
C21 C 0.3560(3) 0.8362(3) 0.1364(2) 0.0330(7) Uani 1 d . . .
C22 C 0.3537(3) 0.6738(3) 0.1171(2) 0.0339(7) Uani 1 d . . .
C23 C 0.4606(3) 0.8779(3) 0.1802(2) 0.0365(8) Uani 1 d . . .
H23A H 0.4967 0.9480 0.2023 0.044 Uiso 1 calc R . .
C24 C 0.4583(3) 0.7179(3) 0.1602(2) 0.0367(8) Uani 1 d . . .
H24A H 0.4926 0.6765 0.1676 0.044 Uiso 1 calc R . .
C25 C 0.5147(3) 0.8191(3) 0.1928(2) 0.0390(8) Uani 1 d . . .
C26 C 0.6313(3) 0.8669(3) 0.2402(3) 0.0497(10) Uani 1 d . . .
C27A C 0.6918(7) 0.9290(7) 0.1982(5) 0.0479(18) Uiso 0.50 d P A 1
H27A H 0.6712 0.9835 0.1982 0.072 Uiso 0.50 calc PR A 1
H27B H 0.6777 0.8878 0.1416 0.072 Uiso 0.50 calc PR A 1
H27C H 0.7657 0.9559 0.2275 0.072 Uiso 0.50 calc PR A 1
C28A C 0.6498(7) 0.9394(7) 0.3283(5) 0.0464(18) Uiso 0.50 d P A 1
H28A H 0.7241 0.9746 0.3573 0.070 Uiso 0.50 calc PR A 1
H28B H 0.6160 0.9011 0.3593 0.070 Uiso 0.50 calc PR A 1
H28C H 0.6207 0.9873 0.3228 0.070 Uiso 0.50 calc PR A 1
C29A C 0.6741(7) 0.7900(7) 0.2507(6) 0.053(2) Uiso 0.50 d P A 1
H29A H 0.7464 0.8243 0.2854 0.080 Uiso 0.50 calc PR A 1
H29B H 0.6696 0.7487 0.1969 0.080 Uiso 0.50 calc PR A 1
H29C H 0.6336 0.7483 0.2764 0.080 Uiso 0.50 calc PR A 1
C27B C 0.6848(11) 0.8591(11) 0.1712(9) 0.088(3) Uiso 0.50 d P A 2
H27D H 0.6635 0.8916 0.1345 0.132 Uiso 0.50 calc PR A 2
H27E H 0.6642 0.7893 0.1399 0.132 Uiso 0.50 calc PR A 2
H27F H 0.7599 0.8916 0.1964 0.132 Uiso 0.50 calc PR A 2
C28B C 0.6714(11) 0.9716(11) 0.2889(9) 0.091(4) Uiso 0.50 d P A 2
H28D H 0.7450 0.9960 0.3181 0.136 Uiso 0.50 calc PR A 2
H28E H 0.6340 0.9803 0.3285 0.136 Uiso 0.50 calc PR A 2
H28F H 0.6621 1.0088 0.2527 0.136 Uiso 0.50 calc PR A 2
C29B C 0.6598(9) 0.8080(10) 0.2895(8) 0.074(3) Uiso 0.50 d P A 2
H29D H 0.7333 0.8424 0.3212 0.111 Uiso 0.50 calc PR A 2
H29E H 0.6459 0.7423 0.2525 0.111 Uiso 0.50 calc PR A 2
H29F H 0.6187 0.8008 0.3270 0.111 Uiso 0.50 calc PR A 2
C30 C 0.1170(3) 0.4797(3) 0.1356(2) 0.0327(7) Uani 1 d . . .
C31 C 0.2269(3) 0.5218(3) 0.1568(2) 0.0347(8) Uani 1 d . . .
C32 C -0.0817(3) 0.5227(3) -0.2048(2) 0.0338(7) Uani 1 d . . .
C33 C 0.2915(3) 0.5442(3) 0.2342(2) 0.0371(8) Uani 1 d . . .
H33 H 0.3640 0.5703 0.2438 0.045 Uiso 1 calc R . .
C34 C -0.1475(3) 0.5017(3) -0.2816(2) 0.0388(8) Uani 1 d . . .
H34 H -0.1187 0.5093 -0.3244 0.047 Uiso 1 calc R . .
C35 C -0.2537(3) 0.4702(3) -0.2985(2) 0.0382(8) Uani 1 d . . .
C36 C -0.3239(3) 0.4590(3) -0.3807(2) 0.0455(9) Uani 1 d . . .
C37 C -0.3185(5) 0.5618(4) -0.3767(3) 0.0731(15) Uani 1 d . . .
H37A H -0.3419 0.5880 -0.3314 0.110 Uiso 1 calc R . .
H37B H -0.3630 0.5567 -0.4284 0.110 Uiso 1 calc R . .
H37C H -0.2471 0.6064 -0.3677 0.110 Uiso 1 calc R . .
C38 C -0.2876(5) 0.4193(5) -0.4521(3) 0.0779(17) Uani 1 d . . .
H38A H -0.3335 0.4130 -0.5036 0.117 Uiso 1 calc R . .
H38B H -0.2890 0.3542 -0.4546 0.117 Uiso 1 calc R . .
H38C H -0.2170 0.4651 -0.4438 0.117 Uiso 1 calc R . .
C39 C -0.4355(4) 0.3898(5) -0.3974(3) 0.0763(16) Uani 1 d . . .
H39A H -0.4599 0.4143 -0.3522 0.114 Uiso 1 calc R . .
H39B H -0.4401 0.3233 -0.4019 0.114 Uiso 1 calc R . .
H39C H -0.4783 0.3873 -0.4487 0.114 Uiso 1 calc R . .
C40 C 0.0605(2) 0.3796(3) -0.2006(2) 0.0319(7) Uani 1 d . . .
C41 C 0.0611(3) 0.4477(3) -0.2431(2) 0.0349(8) Uani 1 d . . .
C42 C -0.0701(3) 0.7072(3) 0.2453(2) 0.0340(8) Uani 1 d . . .
C43 C 0.0684(3) 0.4295(3) -0.3218(2) 0.0391(8) Uani 1 d . . .
C44 C -0.0794(3) 0.7224(3) 0.3232(2) 0.0390(8) Uani 1 d . . .
C45 C 0.0782(3) 0.3445(3) -0.3641(2) 0.0421(9) Uani 1 d . . .
C46 C 0.0886(4) 0.3251(4) -0.4505(3) 0.0561(11) Uani 1 d . . .
C47 C 0.0521(6) 0.3880(6) -0.4932(3) 0.093(2) Uani 1 d . . .
H47A H -0.0206 0.3722 -0.4978 0.140 Uiso 1 calc R . .
H47B H 0.0597 0.3736 -0.5480 0.140 Uiso 1 calc R . .
H47C H 0.0938 0.4583 -0.4611 0.140 Uiso 1 calc R . .
C48 C 0.2021(5) 0.3490(5) -0.4436(4) 0.0822(18) Uani 1 d . . .
H48A H 0.2251 0.3083 -0.4167 0.123 Uiso 1 calc R . .
H48B H 0.2443 0.4192 -0.4111 0.123 Uiso 1 calc R . .
H48C H 0.2097 0.3350 -0.4984 0.123 Uiso 1 calc R . .
C49 C 0.0243(5) 0.2159(5) -0.5030(3) 0.0768(16) Uani 1 d . . .
H49A H 0.0470 0.1746 -0.4766 0.115 Uiso 1 calc R . .
H49B H 0.0336 0.2037 -0.5573 0.115 Uiso 1 calc R . .
H49C H -0.0487 0.1995 -0.5087 0.115 Uiso 1 calc R . .
C50 C 0.3371(4) 0.7459(4) -0.0769(3) 0.0582(12) Uani 1 d . . .
H50A H 0.3118 0.6839 -0.0693 0.070 Uiso 1 calc R . .
C51 C 0.4341(4) 0.7805(5) -0.0852(4) 0.0721(15) Uani 1 d . . .
H51A H 0.4740 0.7427 -0.0837 0.087 Uiso 1 calc R . .
C52 C 0.4724(4) 0.8701(5) -0.0956(4) 0.0758(16) Uani 1 d . . .
H52A H 0.5386 0.8951 -0.1025 0.091 Uiso 1 calc R . .
C53 C 0.4131(4) 0.9228(4) -0.0958(3) 0.0678(13) Uani 1 d . . .
H53A H 0.4382 0.9861 -0.1012 0.081 Uiso 1 calc R . .
C54 C 0.3167(4) 0.8824(4) -0.0882(3) 0.0555(11) Uani 1 d . . .
H54A H 0.2757 0.9192 -0.0894 0.067 Uiso 1 calc R . .
C55 C 0.1920(3) 0.7666(4) 0.3674(3) 0.0519(10) Uani 1 d . . .
H55A H 0.1192 0.7357 0.3552 0.062 Uiso 1 calc R . .
C56 C 0.2514(4) 0.8149(4) 0.4483(3) 0.0583(12) Uani 1 d . . .
H56A H 0.2198 0.8171 0.4903 0.070 Uiso 1 calc R . .
C57 C 0.3569(4) 0.8599(4) 0.4678(3) 0.0571(11) Uani 1 d . . .
H57A H 0.3997 0.8929 0.5232 0.069 Uiso 1 calc R . .
C58 C 0.3984(3) 0.8559(4) 0.4048(3) 0.0571(11) Uani 1 d . . .
H58A H 0.4709 0.8875 0.4156 0.069 Uiso 1 calc R . .
C59 C 0.3332(3) 0.8050(3) 0.3250(3) 0.0485(10) Uani 1 d . . .
H59A H 0.3631 0.8015 0.2820 0.058 Uiso 1 calc R . .
C60 C 0.0406(4) 0.7944(4) -0.1940(3) 0.0629(13) Uani 1 d . . .
H60A H 0.0485 0.7355 -0.2174 0.075 Uiso 1 calc R . .
C61 C 0.0194(6) 0.8445(5) -0.2443(3) 0.0855(19) Uani 1 d . . .
H61A H 0.0140 0.8216 -0.3006 0.103 Uiso 1 calc R . .
C62 C 0.0059(5) 0.9301(4) -0.2106(4) 0.0830(18) Uani 1 d . . .
H62A H -0.0095 0.9667 -0.2434 0.100 Uiso 1 calc R . .
C63 C 0.0152(4) 0.9592(4) -0.1307(4) 0.0686(14) Uani 1 d . . .
H63A H 0.0065 1.0172 -0.1060 0.082 Uiso 1 calc R . .
C64 C 0.0375(4) 0.9051(4) -0.0843(3) 0.0581(11) Uani 1 d . . .
H64A H 0.0438 0.9270 -0.0277 0.070 Uiso 1 calc R . .
C65 C -0.2049(3) 0.7216(3) -0.1298(3) 0.0480(10) Uani 1 d . . .
H65A H -0.1862 0.6733 -0.1598 0.058 Uiso 1 calc R . .
C66 C -0.2430(4) 0.7740(4) -0.1713(3) 0.0597(12) Uani 1 d . . .
H66A H -0.2488 0.7627 -0.2275 0.072 Uiso 1 calc R . .
C67 C -0.2723(4) 0.8433(4) -0.1279(3) 0.0622(12) Uani 1 d . . .
H67A H -0.3003 0.8798 -0.1539 0.075 Uiso 1 calc R . .
C68 C -0.2599(4) 0.8573(4) -0.0473(3) 0.0640(13) Uani 1 d . . .
H68A H -0.2781 0.9051 -0.0160 0.077 Uiso 1 calc R . .
C69 C -0.2208(4) 0.8024(4) -0.0107(3) 0.0552(11) Uani 1 d . . .
H69A H -0.2132 0.8132 0.0457 0.066 Uiso 1 calc R . .
C70 C 0.4365(4) 0.5436(5) -0.0634(4) 0.0736(15) Uani 1 d . . .
H70A H 0.4384 0.5607 -0.0077 0.088 Uiso 1 calc R . .
C71 C 0.5253(4) 0.5778(4) -0.0832(4) 0.0693(14) Uani 1 d . . .
H71A H 0.5896 0.6200 -0.0420 0.083 Uiso 1 calc R . .
C72 C 0.5185(4) 0.5495(4) -0.1637(4) 0.0681(15) Uani 1 d . . .
H72A H 0.5804 0.5726 -0.1774 0.082 Uiso 1 calc R . .
C73 C 0.4330(4) 0.4930(5) -0.2236(3) 0.0678(14) Uani 1 d . . .
H73A H 0.4319 0.4754 -0.2791 0.081 Uiso 1 calc R . .
C74 C 0.3466(4) 0.4609(5) -0.2029(4) 0.0758(15) Uani 1 d . . .
H74A H 0.2834 0.4192 -0.2455 0.091 Uiso 1 calc R . .
C75 C 0.3067(6) 0.6474(6) -0.2971(5) 0.098(2) Uiso 1 d . . .
H75A H 0.2770 0.5895 -0.2844 0.118 Uiso 1 calc R . .
C76 C 0.2536(6) 0.6997(6) -0.3085(5) 0.104(2) Uiso 1 d . . .
H76A H 0.1863 0.6801 -0.3031 0.124 Uiso 1 calc R . .
C77 C 0.2960(7) 0.7843(7) -0.3284(5) 0.111(2) Uiso 1 d . . .
H77A H 0.2565 0.8207 -0.3386 0.134 Uiso 1 calc R . .
C78 C 0.3900(6) 0.8132(6) -0.3329(5) 0.0940(19) Uiso 1 d . . .
H78A H 0.4181 0.8714 -0.3457 0.113 Uiso 1 calc R . .
C79 C 0.4446(7) 0.7658(7) -0.3207(5) 0.106(2) Uiso 1 d . . .
H79A H 0.5132 0.7903 -0.3231 0.127 Uiso 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'
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
C21 S1 C12 105.80(15) . .
C21 S1 Na4 92.41(13) . .
C12 S1 Na4 96.21(13) . .
C22 S2 C31 101.45(16) . .
C22 S2 Na1 95.30(12) . .
C31 S2 Na1 92.77(12) . .
C22 S2 Na3 155.99(12) . 2_565
C31 S2 Na3 80.71(13) . 2_565
Na1 S2 Na3 60.70(5) . 2_565
C41 S3 C32 102.68(17) . .
C41 S3 Na1 93.48(13) . .
C32 S3 Na1 92.95(12) . .
C42 S4 C11 102.28(16) . .
C42 S4 Na3 96.57(12) . .
C11 S4 Na3 93.39(12) . .
O4 Na1 O2 159.83(10) . .
O4 Na1 O3 96.89(11) . 2_565
O2 Na1 O3 99.15(10) . 2_565
O4 Na1 O3 88.26(10) . .
O2 Na1 O3 102.06(10) . .
O3 Na1 O3 96.04(9) 2_565 .
O4 Na1 S2 99.51(8) . .
O2 Na1 S2 69.00(8) . .
O3 Na1 S2 157.25(8) 2_565 .
O3 Na1 S2 68.93(7) . .
O4 Na1 S3 69.28(7) . .
O2 Na1 S3 105.20(8) . .
O3 Na1 S3 69.56(7) 2_565 .
O3 Na1 S3 150.79(9) . .
S2 Na1 S3 131.36(5) . .
O4 Na1 Na1 93.76(9) . 2_565
O2 Na1 Na1 106.00(9) . 2_565
O3 Na1 Na1 48.79(7) 2_565 2_565
O3 Na1 Na1 47.26(7) . 2_565
S2 Na1 Na1 114.15(7) . 2_565
S3 Na1 Na1 113.73(7) . 2_565
O4 Na1 Na3 46.33(7) . 2_565
O2 Na1 Na3 131.97(8) . 2_565
O3 Na1 Na3 118.10(9) 2_565 2_565
O3 Na1 Na3 48.24(7) . 2_565
S2 Na1 Na3 65.13(5) . 2_565
S3 Na1 Na3 115.22(6) . 2_565
Na1 Na1 Na3 81.03(6) 2_565 2_565
O4 Na1 Na4 134.88(8) . .
O2 Na1 Na4 44.59(7) . .
O3 Na1 Na4 67.06(8) 2_565 .
O3 Na1 Na4 133.45(8) . .
S2 Na1 Na4 110.29(7) . .
S3 Na1 Na4 65.60(5) . .
Na1 Na1 Na4 103.44(6) 2_565 .
Na3 Na1 Na4 174.83(6) 2_565 .
O4 Na1 Na2 156.12(9) . .
O2 Na1 Na2 40.18(7) . .
O3 Na1 Na2 81.68(8) 2_565 .
O3 Na1 Na2 68.30(7) . .
S2 Na1 Na2 76.94(5) . .
S3 Na1 Na2 130.66(5) . .
Na1 Na1 Na2 67.26(6) 2_565 .
Na3 Na1 Na2 113.56(6) 2_565 .
Na4 Na1 Na2 66.51(5) . .
O4 Na1 Na2 36.34(7) . 2_565
O2 Na1 Na2 163.10(8) . 2_565
O3 Na1 Na2 64.58(8) 2_565 2_565
O3 Na1 Na2 76.45(8) . 2_565
S2 Na1 Na2 124.35(6) . 2_565
S3 Na1 Na2 74.41(5) . 2_565
Na1 Na1 Na2 60.38(6) 2_565 2_565
Na3 Na1 Na2 59.29(5) 2_565 2_565
Na4 Na1 Na2 125.11(6) . 2_565
Na2 Na1 Na2 127.64(5) . 2_565
O4 Na1 Na3 125.80(8) . .
O2 Na1 Na3 72.11(7) . .
O3 Na1 Na3 29.69(7) 2_565 .
O3 Na1 Na3 89.81(7) . .
S2 Na1 Na3 129.69(5) . .
S3 Na1 Na3 88.73(4) . .
Na1 Na1 Na3 49.90(4) 2_565 .
Na3 Na1 Na3 130.94(5) 2_565 .
Na4 Na1 Na3 53.59(4) . .
Na2 Na1 Na3 52.75(4) . .
Na2 Na1 Na3 91.00(5) 2_565 .
O2 Na2 O4 118.98(11) . 2_565
O2 Na2 N2 120.66(12) . .
O4 Na2 N2 120.07(12) 2_565 .
O2 Na2 C10 88.13(10) . .
O4 Na2 C10 92.78(11) 2_565 .
N2 Na2 C10 94.37(12) . .
O2 Na2 O1 73.85(8) . .
O4 Na2 O1 80.40(9) 2_565 .
N2 Na2 O1 121.26(11) . .
C10 Na2 O1 26.92(9) . .
O2 Na2 C40 145.84(12) . 2_565
O4 Na2 C40 26.88(10) 2_565 2_565
N2 Na2 C40 93.25(12) . 2_565
C10 Na2 C40 93.59(11) . 2_565
O1 Na2 C40 92.85(9) . 2_565
O2 Na2 C20 26.35(10) . .
O4 Na2 C20 144.91(11) 2_565 .
N2 Na2 C20 94.33(12) . .
C10 Na2 C20 91.06(11) . .
O1 Na2 C20 87.69(9) . .
C40 Na2 C20 170.78(12) 2_565 .
O2 Na2 C30 86.31(10) . .
O4 Na2 C30 82.22(10) 2_565 .
N2 Na2 C30 96.08(11) . .
C10 Na2 C30 169.55(12) . .
O1 Na2 C30 142.63(10) . .
C40 Na2 C30 86.11(11) 2_565 .
C20 Na2 C30 87.88(10) . .
O2 Na2 Na3 88.27(8) . .
O4 Na2 Na3 42.17(7) 2_565 .
N2 Na2 Na3 143.16(9) . .
C10 Na2 Na3 61.91(9) . .
O1 Na2 Na3 40.80(7) . .
C40 Na2 Na3 63.08(8) 2_565 .
C20 Na2 Na3 112.62(8) . .
C30 Na2 Na3 109.03(9) . .
O2 Na2 Na1 39.98(7) . .
O4 Na2 Na1 85.20(9) 2_565 .
N2 Na2 Na1 143.22(9) . .
C10 Na2 Na1 111.80(9) . .
O1 Na2 Na1 86.91(7) . .
C40 Na2 Na1 109.68(10) 2_565 .
C20 Na2 Na1 61.14(9) . .
C30 Na2 Na1 58.80(8) . .
Na3 Na2 Na1 73.59(5) . .
O2 Na2 Na1 91.16(9) . 2_565
O4 Na2 Na1 35.48(7) 2_565 2_565
N2 Na2 Na1 137.76(10) . 2_565
C10 Na2 Na1 115.25(9) . 2_565
O1 Na2 Na1 92.29(7) . 2_565
C40 Na2 Na1 57.41(8) 2_565 2_565
C20 Na2 Na1 113.38(9) . 2_565
C30 Na2 Na1 56.09(8) . 2_565
Na3 Na2 Na1 53.36(5) . 2_565
Na1 Na2 Na1 52.36(5) . 2_565
O2 Na2 Na4 36.13(6) . .
O4 Na2 Na4 97.23(8) 2_565 .
N2 Na2 Na4 135.88(10) . .
C10 Na2 Na4 58.67(8) . .
O1 Na2 Na4 38.50(6) . .
C40 Na2 Na4 120.35(9) 2_565 .
C20 Na2 Na4 56.09(8) . .
C30 Na2 Na4 112.68(8) . .
Na3 Na2 Na4 57.27(4) . .
Na1 Na2 Na4 54.14(4) . .
Na1 Na2 Na4 86.30(6) 2_565 .
O1 Na3 O4 92.77(11) . 2_565
O1 Na3 O3 102.44(10) . 2_565
O4 Na3 O3 86.49(9) 2_565 2_565
O1 Na3 N4 101.38(12) . .
O4 Na3 N4 157.01(11) 2_565 .
O3 Na3 N4 107.68(11) 2_565 .
O1 Na3 S4 70.74(8) . .
O4 Na3 S4 68.22(7) 2_565 .
O3 Na3 S4 152.98(8) 2_565 .
N4 Na3 S4 99.33(9) . .
O1 Na3 Na1 118.46(8) . 2_565
O4 Na3 Na1 44.63(7) 2_565 2_565
O3 Na3 Na1 47.96(7) 2_565 2_565
N4 Na3 Na1 135.65(10) . 2_565
S4 Na3 Na1 111.08(6) . 2_565
O1 Na3 S2 164.69(8) . 2_565
O4 Na3 S2 88.79(8) 2_565 2_565
O3 Na3 S2 62.44(7) 2_565 2_565
N4 Na3 S2 82.32(10) . 2_565
S4 Na3 S2 123.66(6) . 2_565
Na1 Na3 S2 54.17(4) 2_565 2_565
O1 Na3 Na4 41.88(7) . .
O4 Na3 Na4 104.63(8) 2_565 .
O3 Na3 Na4 63.62(8) 2_565 .
N4 Na3 Na4 97.95(9) . .
S4 Na3 Na4 112.45(7) . .
Na1 Na3 Na4 99.21(5) 2_565 .
S2 Na3 Na4 123.14(5) 2_565 .
O1 Na3 Na2 54.18(8) . .
O4 Na3 Na2 41.74(7) 2_565 .
O3 Na3 Na2 81.68(8) 2_565 .
N4 Na3 Na2 155.54(10) . .
S4 Na3 Na2 73.18(5) . .
Na1 Na3 Na2 67.35(6) 2_565 .
S2 Na3 Na2 121.46(6) 2_565 .
Na4 Na3 Na2 65.34(5) . .
O1 Na3 Na1 79.61(7) . .
O4 Na3 Na1 70.27(7) 2_565 .
O3 Na3 Na1 28.78(6) 2_565 .
N4 Na3 Na1 129.83(9) . .
S4 Na3 Na1 126.77(5) . .
Na1 Na3 Na1 49.06(5) 2_565 .
S2 Na3 Na1 86.61(4) 2_565 .
Na4 Na3 Na1 50.20(4) . .
Na2 Na3 Na1 53.66(4) . .
O2 Na4 O1 83.70(10) . .
O2 Na4 N3 176.08(13) . .
O1 Na4 N3 98.81(11) . .
O2 Na4 N1 92.04(11) . .
O1 Na4 N1 149.61(13) . .
N3 Na4 N1 87.30(13) . .
O2 Na4 S1 71.22(8) . .
O1 Na4 S1 71.67(8) . .
N3 Na4 S1 112.39(12) . .
N1 Na4 S1 78.45(10) . .
O2 Na4 Na1 43.78(8) . .
O1 Na4 Na1 100.65(9) . .
N3 Na4 Na1 132.46(12) . .
N1 Na4 Na1 96.74(10) . .
S1 Na4 Na1 114.83(6) . .
O2 Na4 Na3 88.02(8) . .
O1 Na4 Na3 40.64(8) . .
N3 Na4 Na3 91.94(10) . .
N1 Na4 Na3 169.66(11) . .
S1 Na4 Na3 111.27(6) . .
Na1 Na4 Na3 76.21(5) . .
O2 Na4 Na2 35.70(6) . .
O1 Na4 Na2 48.92(7) . .
N3 Na4 Na2 146.00(10) . .
N1 Na4 Na2 125.58(10) . .
S1 Na4 Na2 71.62(5) . .
Na1 Na4 Na2 59.35(5) . .
Na3 Na4 Na2 57.40(5) . .
C10 O1 Na3 129.7(2) . .
C10 O1 Na4 128.2(2) . .
Na3 O1 Na4 97.49(11) . .
C10 O1 Na2 74.46(18) . .
Na3 O1 Na2 85.01(10) . .
Na4 O1 Na2 92.58(9) . .
C20 O2 Na1 130.4(2) . .
C20 O2 Na2 103.0(2) . .
Na1 O2 Na2 99.84(11) . .
C20 O2 Na4 121.1(2) . .
Na1 O2 Na4 91.62(10) . .
Na2 O2 Na4 108.16(10) . .
C30 O3 Na1 122.47(19) . 2_565
C30 O3 Na1 119.6(2) . .
Na1 O3 Na1 83.96(9) 2_565 .
C30 O3 Na3 113.17(19) . 2_565
Na1 O3 Na3 121.54(12) 2_565 2_565
Na1 O3 Na3 83.80(9) . 2_565
C40 O4 Na1 127.7(2) . .
C40 O4 Na2 100.4(2) . 2_565
Na1 O4 Na2 108.19(11) . 2_565
C40 O4 Na3 130.7(2) . 2_565
Na1 O4 Na3 89.04(10) . 2_565
Na2 O4 Na3 96.10(10) 2_565 2_565
C50 N1 C54 115.9(4) . .
C50 N1 Na4 122.3(3) . .
C54 N1 Na4 118.2(3) . .
C59 N2 C55 116.5(4) . .
C59 N2 Na2 119.8(3) . .
C55 N2 Na2 123.4(3) . .
C60 N3 C64 117.2(4) . .
C60 N3 Na4 123.7(3) . .
C64 N3 Na4 117.5(3) . .
C65 N4 C69 116.8(3) . .
C65 N4 Na3 125.4(3) . .
C69 N4 Na3 116.2(3) . .
C74 N5 C70 117.6(5) . .
C75 N6 C79 115.8(8) . .
O1 C10 C12 124.0(3) . .
O1 C10 C11 123.2(3) . .
C12 C10 C11 112.8(3) . .
O1 C10 Na2 78.61(19) . .
C12 C10 Na2 96.70(19) . .
C11 C10 Na2 94.9(2) . .
C13 C11 C10 122.6(3) . .
C13 C11 S4 117.4(3) . .
C10 C11 S4 120.0(3) . .
C14 C12 C10 122.7(3) . .
C14 C12 S1 118.0(3) . .
C10 C12 S1 119.1(3) . .
C11 C13 C15 123.0(3) . .
C12 C14 C15 122.7(3) . .
C13 C15 C14 115.7(3) . .
C13 C15 C16 122.7(3) . .
C14 C15 C16 121.3(3) . .
C18 C16 C17 108.2(4) . .
C18 C16 C15 111.7(3) . .
C17 C16 C15 108.5(3) . .
C18 C16 C19 108.1(4) . .
C17 C16 C19 108.8(3) . .
C15 C16 C19 111.5(4) . .
O2 C20 C21 122.8(3) . .
O2 C20 C22 121.8(3) . .
C21 C20 C22 115.3(3) . .
O2 C20 Na2 50.62(15) . .
C21 C20 Na2 106.5(2) . .
C22 C20 Na2 111.6(2) . .
C23 C21 C20 121.8(3) . .
C23 C21 S1 118.3(3) . .
C20 C21 S1 119.8(3) . .
C24 C22 C20 121.4(3) . .
C24 C22 S2 119.9(3) . .
C20 C22 S2 118.7(3) . .
C21 C23 C25 121.9(4) . .
C25 C24 C22 123.0(3) . .
C24 C25 C23 116.6(3) . .
C24 C25 C26 122.3(3) . .
C23 C25 C26 121.1(4) . .
C28B C26 C29B 112.2(8) . .
C28B C26 C27A 70.0(7) . .
C29B C26 C27A 130.8(6) . .
C28B C26 C29A 129.3(8) . .
C29B C26 C29A 29.3(5) . .
C27A C26 C29A 109.3(5) . .
C28B C26 C25 114.3(6) . .
C29B C26 C25 111.8(6) . .
C27A C26 C25 110.6(5) . .
C29A C26 C25 112.8(5) . .
C28B C26 C27B 107.0(9) . .
C29B C26 C27B 106.5(7) . .
C27A C26 C27B 38.4(6) . .
C29A C26 C27B 78.2(7) . .
C25 C26 C27B 104.3(6) . .
C28B C26 C28A 37.9(6) . .
C29B C26 C28A 81.8(6) . .
C27A C26 C28A 106.9(6) . .
C29A C26 C28A 108.4(6) . .
C25 C26 C28A 108.7(4) . .
C27B C26 C28A 139.9(7) . .
O3 C30 C32 124.4(3) . 2_565
O3 C30 C31 122.7(3) . .
C32 C30 C31 112.9(3) 2_565 .
O3 C30 Na2 91.99(19) . .
C32 C30 Na2 89.96(19) 2_565 .
C31 C30 Na2 88.4(2) . .
C33 C31 C30 123.1(3) . .
C33 C31 S2 117.5(3) . .
C30 C31 S2 119.4(3) . .
C34 C32 C30 122.4(3) . 2_565
C34 C32 S3 118.3(3) . .
C30 C32 S3 119.2(3) 2_565 .
C31 C33 C35 122.3(3) . 2_565
C32 C34 C35 122.8(3) . .
C34 C35 C33 115.7(3) . 2_565
C34 C35 C36 122.1(3) . .
C33 C35 C36 122.1(3) 2_565 .
C39 C36 C38 108.5(4) . .
C39 C36 C37 108.8(4) . .
C38 C36 C37 108.6(4) . .
C39 C36 C35 111.8(4) . .
C38 C36 C35 111.3(3) . .
C37 C36 C35 107.8(4) . .
O4 C40 C41 123.2(3) . .
O4 C40 C42 122.2(3) . 2_565
C41 C40 C42 114.6(3) . 2_565
O4 C40 Na2 52.72(16) . 2_565
C41 C40 Na2 111.1(2) . 2_565
C42 C40 Na2 105.7(2) 2_565 2_565
C43 C41 C40 122.3(3) . .
C43 C41 S3 119.2(3) . .
C40 C41 S3 118.5(3) . .
C44 C42 C40 121.8(3) . 2_565
C44 C42 S4 119.9(3) . .
C40 C42 S4 118.3(3) 2_565 .
C41 C43 C45 122.1(3) . .
C42 C44 C45 122.6(3) . 2_565
C43 C45 C44 116.6(3) . 2_565
C43 C45 C46 122.3(4) . .
C44 C45 C46 121.1(3) 2_565 .
C49 C46 C47 108.4(5) . .
C49 C46 C48 108.4(4) . .
C47 C46 C48 109.7(5) . .
C49 C46 C45 110.0(4) . .
C47 C46 C45 111.8(3) . .
C48 C46 C45 108.5(4) . .
N1 C50 C51 123.6(5) . .
C52 C51 C50 119.1(5) . .
C53 C52 C51 118.4(5) . .
C52 C53 C54 118.8(5) . .
N1 C54 C53 124.1(5) . .
N2 C55 C56 123.5(4) . .
C57 C56 C55 119.5(4) . .
C58 C57 C56 117.9(4) . .
C57 C58 C59 119.1(4) . .
N2 C59 C58 123.5(4) . .
N3 C60 C61 124.0(4) . .
C60 C61 C62 118.2(5) . .
C63 C62 C61 118.1(5) . .
C62 C63 C64 120.1(5) . .
N3 C64 C63 122.5(5) . .
N4 C65 C66 124.6(4) . .
C67 C66 C65 117.8(4) . .
C68 C67 C66 118.0(4) . .
C67 C68 C69 120.4(4) . .
N4 C69 C68 122.3(4) . .
C71 C70 N5 119.7(5) . .
C72 C71 C70 117.8(5) . .
C73 C72 C71 124.6(5) . .
C72 C73 C74 116.7(5) . .
C73 C74 N5 123.6(6) . .
C76 C75 N6 120.8(8) . .
C75 C76 C77 120.1(8) . .
C78 C77 C76 120.0(8) . .
C79 C78 C77 121.8(9) . .
C78 C79 N6 121.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C21 1.796(3) .
S1 C12 1.802(3) .
S1 Na4 2.893(3) .
S2 C22 1.782(4) .
S2 C31 1.807(4) .
S2 Na1 2.9615(18) .
S2 Na3 3.314(3) 2_565
S3 C41 1.792(4) .
S3 C32 1.802(4) .
S3 Na1 2.9954(17) .
S4 C42 1.791(4) .
S4 C11 1.800(4) .
S4 Na3 2.9788(19) .
Na1 O4 2.238(3) .
Na1 O2 2.252(3) .
Na1 O3 2.323(3) 2_565
Na1 O3 2.380(3) .
Na1 Na1 3.146(3) 2_565
Na1 Na3 3.186(2) 2_565
Na1 Na4 3.254(2) .
Na1 Na2 3.454(2) .
Na1 Na2 3.664(3) 2_565
Na1 Na3 4.113(2) .
Na2 O2 2.262(3) .
Na2 O4 2.285(3) 2_565
Na2 N2 2.422(4) .
Na2 C10 2.731(3) .
Na2 O1 2.778(3) .
Na2 C40 2.825(4) 2_565
Na2 C20 2.850(3) .
Na2 C30 3.089(4) .
Na2 Na3 3.413(2) .
Na2 Na1 3.664(3) 2_565
Na2 Na4 3.682(2) .
Na3 O1 2.239(3) .
Na3 O4 2.305(3) 2_565
Na3 O3 2.390(3) 2_565
Na3 N4 2.455(3) .
Na3 Na1 3.186(2) 2_565
Na3 S2 3.314(3) 2_565
Na3 Na4 3.408(2) .
Na4 O2 2.285(3) .
Na4 O1 2.295(3) .
Na4 N3 2.434(4) .
Na4 N1 2.513(4) .
O1 C10 1.283(4) .
O2 C20 1.298(4) .
O3 C30 1.302(4) .
O3 Na1 2.323(3) 2_565
O3 Na3 2.390(3) 2_565
O4 C40 1.299(4) .
O4 Na2 2.285(3) 2_565
O4 Na3 2.305(3) 2_565
N1 C50 1.333(6) .
N1 C54 1.338(6) .
N2 C59 1.331(5) .
N2 C55 1.331(5) .
N3 C60 1.308(6) .
N3 C64 1.338(6) .
N4 C65 1.311(6) .
N4 C69 1.348(5) .
N5 C74 1.357(8) .
N5 C70 1.371(8) .
N6 C75 1.375(10) .
N6 C79 1.446(12) .
C10 C12 1.440(5) .
C10 C11 1.440(5) .
C11 C13 1.383(5) .
C12 C14 1.380(5) .
C13 C15 1.390(6) .
C14 C15 1.402(5) .
C15 C16 1.535(6) .
C16 C18 1.523(6) .
C16 C17 1.533(6) .
C16 C19 1.536(6) .
C20 C21 1.421(5) .
C20 C22 1.435(5) .
C21 C23 1.392(5) .
C22 C24 1.387(5) .
C23 C25 1.414(5) .
C24 C25 1.379(6) .
C25 C26 1.544(5) .
C26 C28B 1.457(15) .
C26 C29B 1.505(13) .
C26 C27A 1.511(10) .
C26 C29A 1.542(10) .
C26 C27B 1.577(14) .
C26 C28A 1.583(10) .
C30 C32 1.426(5) 2_565
C30 C31 1.428(5) .
C31 C33 1.385(5) .
C32 C34 1.389(5) .
C32 C30 1.426(5) 2_565
C33 C35 1.395(5) 2_565
C34 C35 1.391(6) .
C35 C33 1.395(5) 2_565
C35 C36 1.538(5) .
C36 C39 1.520(7) .
C36 C38 1.533(6) .
C36 C37 1.534(6) .
C40 C41 1.433(5) .
C40 C42 1.435(5) 2_565
C40 Na2 2.825(4) 2_565
C41 C43 1.387(5) .
C42 C44 1.387(5) .
C42 C40 1.435(5) 2_565
C43 C45 1.399(5) .
C44 C45 1.400(5) 2_565
C45 C44 1.400(5) 2_565
C45 C46 1.536(5) .
C46 C49 1.530(8) .
C46 C47 1.531(7) .
C46 C48 1.532(7) .
C50 C51 1.377(7) .
C51 C52 1.370(9) .
C52 C53 1.367(8) .
C53 C54 1.373(7) .
C55 C56 1.374(7) .
C56 C57 1.373(7) .
C57 C58 1.369(7) .
C58 C59 1.384(7) .
C60 C61 1.374(7) .
C61 C62 1.394(8) .
C62 C63 1.340(9) .
C63 C64 1.377(7) .
C65 C66 1.393(6) .
C66 C67 1.389(7) .
C67 C68 1.358(8) .
C68 C69 1.383(7) .
C70 C71 1.366(8) .
C71 C72 1.359(9) .
C72 C73 1.302(8) .
C73 C74 1.342(7) .
C75 C76 1.311(10) .
C76 C77 1.399(12) .
C77 C78 1.308(10) .
C78 C79 1.269(10) .
