#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:42:34 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249704.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_7249704
loop_
_publ_author_name
'Hu, Huifen'
'Yan, Yukun'
'Yang, Chengling'
'Wang, Wei'
_publ_section_title
;
 Tetraphenylethylene-based blue light-emitting organic salt crystals
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              625
_journal_page_last               633
_journal_paper_doi               10.1039/D4CE01094A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C54 H52 N4, C25 H16 O12 S4 [+ solvent]'
_chemical_formula_sum            'C79 H68 N4 O12 S4'
_chemical_formula_weight         1393.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.206(2)
_cell_angle_beta                 98.769(2)
_cell_angle_gamma                97.896(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5199(5)
_cell_length_b                   18.0137(6)
_cell_length_c                   20.5510(7)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      3.49
_cell_volume                     5063.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            164880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.600
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_platon_squeeze_details          TITL
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         18588
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1891P)²+3.2491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13225
_reflns_number_total             18588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01094a2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7249703--7249706.cif.'
_cod_database_code               7249704
_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_min   0.826
_shelx_estimated_absorpt_t_max   0.866
loop_
_space_group_symop_operation_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_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
S1 S 0.11211(8) -0.05488(6) 0.09397(5) 0.0619(3) Uani 1 1 d . U . . .
S2 S 0.37089(11) 0.38404(8) 0.53391(6) 0.0826(4) Uani 1 1 d . . . . .
S3 S 0.55076(9) 0.38723(7) 0.06577(7) 0.0710(3) Uani 1 1 d . . . . .
S4 S -0.02494(10) 0.51037(9) 0.16502(10) 0.0948(5) Uani 1 1 d . U . . .
O1 O 0.3853(4) 0.3155(3) 0.5537(2) 0.1195(16) Uani 1 1 d . . . . .
C9 C 0.2561(2) 0.1528(2) 0.21491(19) 0.0486(8) Uani 1 1 d . . . . .
H9 H 0.310408 0.171009 0.250662 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2278(3) 0.0733(2) 0.18568(19) 0.0541(9) Uani 1 1 d . . . . .
H10 H 0.263065 0.037603 0.200317 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1463(3) 0.0464(2) 0.13413(19) 0.0503(8) Uani 1 1 d . . . . .
O2 O 0.2883(4) 0.4113(4) 0.5587(2) 0.140(2) Uani 1 1 d . . . . .
O3 O 0.4517(5) 0.4425(3) 0.5532(2) 0.159(3) Uani 1 1 d . . . . .
N2 N 0.6569(4) 1.3120(3) 0.3882(2) 0.1011(16) Uani 1 1 d . . . . .
N3 N 0.7013(4) 0.3710(3) 0.7773(3) 0.0945(14) Uani 1 1 d . . . . .
C2 C 0.2865(3) 0.3138(2) 0.30058(19) 0.0484(8) Uani 1 1 d . . . . .
C12 C 0.0962(3) 0.0986(2) 0.11326(19) 0.0512(8) Uani 1 1 d . . . . .
H12 H 0.041255 0.080214 0.078070 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1253(2) 0.1780(2) 0.14332(18) 0.0458(8) Uani 1 1 d . . . . .
H13 H 0.088615 0.213200 0.129486 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3296(2) 0.3162(2) 0.18536(18) 0.0462(8) Uani 1 1 d . . . . .
C15 C 0.3631(3) 0.3949(2) 0.1899(2) 0.0580(10) Uani 1 1 d . . . . .
H15 H 0.338111 0.434003 0.218404 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4294(3) 0.4169(2) 0.1553(2) 0.0621(10) Uani 1 1 d . . . . .
H16 H 0.450484 0.470647 0.159986 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4675(3) 0.3597(2) 0.1121(2) 0.0539(9) Uani 1 1 d . . . . .
C18 C 0.4375(3) 0.2828(2) 0.10784(19) 0.0518(9) Uani 1 1 d . . . . .
H18 H 0.463128 0.243858 0.079752 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3697(2) 0.2611(2) 0.14433(18) 0.0470(8) Uani 1 1 d . . . . .
H19 H 0.350564 0.207510 0.141070 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1741(2) 0.34552(19) 0.20836(18) 0.0445(8) Uani 1 1 d . . . . .
C21 C 0.1326(2) 0.3862(2) 0.2592(2) 0.0500(8) Uani 1 1 d . . . . .
H21 H 0.146320 0.380216 0.304108 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0711(3) 0.4357(2) 0.2452(2) 0.0600(10) Uani 1 1 d . . . . .
H22 H 0.044033 0.463552 0.280786 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0493(3) 0.4447(2) 0.1801(3) 0.0627(11) Uani 1 1 d . . . . .
C24 C 0.0887(3) 0.4024(3) 0.1283(3) 0.0651(11) Uani 1 1 d . . . . .
H24 H 0.073222 0.407322 0.083107 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1488(3) 0.3543(2) 0.1418(2) 0.0559(9) Uani 1 1 d . . . . .
H25 H 0.174498 0.325937 0.105708 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9024(3) 0.4526(2) 0.53953(18) 0.0495(8) Uani 1 1 d . . . . .
C27 C 0.9466(3) 0.4101(2) 0.42364(19) 0.0511(8) Uani 1 1 d . . . . .
C28 C 0.9807(3) 0.3412(2) 0.4149(2) 0.0645(11) Uani 1 1 d . . . . .
H28 H 1.017717 0.331078 0.452940 0.077 Uiso 1 1 calc R U . . .
C29 C 0.9622(3) 0.2862(3) 0.3516(2) 0.0668(11) Uani 1 1 d . . . . .
H29 H 0.985853 0.238981 0.346986 0.080 Uiso 1 1 calc R U . . .
C30 C 0.9092(3) 0.3003(2) 0.29521(19) 0.0542(9) Uani 1 1 d . . . . .
C31 C 0.8753(3) 0.3685(3) 0.3037(2) 0.0620(10) Uani 1 1 d . . . . .
H31 H 0.838038 0.378357 0.265619 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8938(3) 0.4235(2) 0.36647(19) 0.0564(9) Uani 1 1 d . . . . .
H32 H 0.870433 0.470873 0.370658 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8904(3) 0.2410(3) 0.2274(2) 0.0621(10) Uani 1 1 d . . . . .
C34 C 0.8773(5) 0.1640(3) 0.2248(3) 0.0932(18) Uani 1 1 d . . . . .
H34 H 0.878216 0.149419 0.266268 0.112 Uiso 1 1 calc R U . . .
C35 C 0.8562(4) 0.1264(4) 0.1060(3) 0.0826(15) Uani 1 1 d . . . . .
H35 H 0.843540 0.086648 0.064074 0.099 Uiso 1 1 calc R U . . .
C36 C 0.8671(3) 0.2009(3) 0.1053(2) 0.0741(13) Uani 1 1 d . . . . .
H36 H 0.862574 0.213556 0.062859 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8852(3) 0.2605(3) 0.1662(2) 0.0699(12) Uani 1 1 d . . . . .
H37 H 0.893741 0.313498 0.165546 0.084 Uiso 1 1 calc R U . . .
C40 C 0.8263(3) 0.4900(2) 0.54713(18) 0.0511(8) Uani 1 1 d . . . . .
H40 H 0.814670 0.526962 0.522380 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7884(6) 0.0068(6) 0.1823(5) 0.171(5) Uani 1 1 d D U . . .
H39A H 0.787471 0.040242 0.227573 0.256 Uiso 1 1 calc R U . . .
H39B H 0.770584 -0.047922 0.181593 0.256 Uiso 1 1 calc R U . . .
H39C H 0.743329 0.019063 0.147606 0.256 Uiso 1 1 calc R U . . .
C38 C 0.8769(7) 0.0192(4) 0.1686(5) 0.141(3) Uani 1 1 d D U . . .
H38A H 0.883954 -0.014934 0.124531 0.170 Uiso 1 1 calc R U . . .
H38B H 0.927776 0.018535 0.206312 0.170 Uiso 1 1 calc R U . . .
C41 C 0.7662(3) 0.4740(2) 0.59071(19) 0.0538(9) Uani 1 1 d . . . . .
H41 H 0.713869 0.499903 0.595257 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7823(3) 0.4208(2) 0.62725(19) 0.0529(9) Uani 1 1 d . . . . .
C43 C 0.8578(3) 0.3825(3) 0.6191(2) 0.0619(10) Uani 1 1 d . . . . .
H43 H 0.868810 0.345277 0.643671 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9175(3) 0.3976(2) 0.5758(2) 0.0590(10) Uani 1 1 d . . . . .
H44 H 0.968822 0.370608 0.570640 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7579(4) 0.3879(3) 0.7340(3) 0.0754(13) Uani 1 1 d . . . . .
H45 H 0.823888 0.387788 0.744249 0.091 Uiso 1 1 calc R U . . .
C46 C 0.7195(3) 0.4053(2) 0.6752(2) 0.0618(10) Uani 1 1 d . . . . .
C47 C 0.6236(3) 0.4057(3) 0.6630(3) 0.0769(14) Uani 1 1 d . . . . .
H47 H 0.594209 0.416405 0.622573 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5706(4) 0.3903(4) 0.7104(3) 0.0924(19) Uani 1 1 d . . . . .
H48 H 0.504885 0.392391 0.702470 0.111 Uiso 1 1 calc R U . . .
C49 C 0.6073(5) 0.3732(3) 0.7649(4) 0.0969(19) Uani 1 1 d . . . . .
H49 H 0.568835 0.362344 0.796054 0.116 Uiso 1 1 calc R U . . .
C50 C 0.7421(7) 0.3456(5) 0.8350(4) 0.135(3) Uani 1 1 d . . . . .
H50A H 0.694396 0.341683 0.864192 0.162 Uiso 1 1 calc R U . . .
H50B H 0.796757 0.385963 0.862431 0.162 Uiso 1 1 calc R U . . .
C51 C 0.7770(10) 0.2639(7) 0.8151(6) 0.180(5) Uani 1 1 d . . . . .
H51A H 0.804670 0.251590 0.856919 0.269 Uiso 1 1 calc R U . . .
H51B H 0.824775 0.267110 0.786525 0.269 Uiso 1 1 calc R U . . .
H51C H 0.722887 0.222884 0.789819 0.269 Uiso 1 1 calc R U . . .
C52 C 0.5328(2) 1.00269(19) 0.02734(18) 0.0453(8) Uani 1 1 d . . . . .
C53 C 0.9655(3) 0.4681(2) 0.49175(18) 0.0479(8) Uani 1 1 d . . . . .
C54 C 0.5559(2) 1.0707(2) 0.08908(17) 0.0456(8) Uani 1 1 d . . . . .
C55 C 0.6096(3) 1.1397(2) 0.0890(2) 0.0548(9) Uani 1 1 d . . . . .
H55 H 0.632591 1.144229 0.048950 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6308(3) 1.2029(2) 0.1467(2) 0.0548(9) Uani 1 1 d . . . . .
H56 H 0.667895 1.250236 0.145801 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5982(3) 1.1975(2) 0.20533(19) 0.0527(9) Uani 1 1 d . . . . .
C58 C 0.5431(4) 1.1288(3) 0.2054(2) 0.0718(12) Uani 1 1 d . . . . .
H58 H 0.519780 1.124640 0.245357 0.086 Uiso 1 1 calc R U . . .
C59 C 0.5214(3) 1.0657(2) 0.1476(2) 0.0654(11) Uani 1 1 d . . . . .
H59 H 0.482726 1.018867 0.148108 0.078 Uiso 1 1 calc R U . . .
C60 C 0.6398(4) 1.2526(3) 0.3302(3) 0.0861(15) Uani 1 1 d . . . . .
H60 H 0.643092 1.201308 0.333397 0.103 Uiso 1 1 calc R U . . .
C61 C 0.6182(3) 1.2650(2) 0.2677(2) 0.0592(10) Uani 1 1 d . . . . .
C62 C 0.6201(3) 1.3414(2) 0.2639(2) 0.0654(11) Uani 1 1 d . . . . .
H62 H 0.610762 1.352644 0.220766 0.079 Uiso 1 1 calc R U . . .
C63 C 0.6359(4) 1.4006(3) 0.3239(3) 0.0767(14) Uani 1 1 d . . . . .
H63 H 0.635248 1.452587 0.321810 0.092 Uiso 1 1 calc R U . . .
C64 C 0.6522(4) 1.3856(3) 0.3852(3) 0.0843(15) Uani 1 1 d . . . . .
H64 H 0.660365 1.426412 0.426125 0.101 Uiso 1 1 calc R U . . .
C65 C 0.6852(7) 1.2930(4) 0.4569(3) 0.123(2) Uani 1 1 d . U . . .
H65A H 0.714737 1.246024 0.450098 0.148 Uiso 1 1 calc R U . . .
H65B H 0.730919 1.337044 0.489650 0.148 Uiso 1 1 calc R U . . .
C66 C 0.6034(8) 1.2803(6) 0.4813(5) 0.164(4) Uani 1 1 d . U . . .
H66A H 0.571797 1.325256 0.483640 0.246 Uiso 1 1 calc R U . . .
H66B H 0.618707 1.272819 0.527144 0.246 Uiso 1 1 calc R U . . .
H66C H 0.561281 1.233562 0.450616 0.246 Uiso 1 1 calc R U . . .
C67 C 0.5929(2) 0.94114(19) 0.02881(17) 0.0440(8) Uani 1 1 d . . . . .
C68 C 0.5739(3) 0.8866(2) 0.0646(2) 0.0521(9) Uani 1 1 d . . . . .
H68 H 0.520925 0.887125 0.086662 0.063 Uiso 1 1 calc R U . . .
C69 C 0.6304(3) 0.8314(2) 0.0689(2) 0.0561(9) Uani 1 1 d . . . . .
H69 H 0.616055 0.793934 0.093061 0.067 Uiso 1 1 calc R U . . .
C70 C 0.7098(2) 0.8315(2) 0.03668(18) 0.0466(8) Uani 1 1 d . . . . .
C71 C 0.7288(3) 0.8863(2) 0.00223(19) 0.0484(8) Uani 1 1 d . . . . .
H71 H 0.782901 0.886983 -0.018635 0.058 Uiso 1 1 calc R U . . .
C72 C 0.6712(3) 0.9406(2) -0.00289(19) 0.0493(8) Uani 1 1 d . . . . .
H72 H 0.684900 0.977326 -0.027882 0.059 Uiso 1 1 calc R U . . .
C73 C 0.7306(3) 0.6977(2) 0.0411(2) 0.0543(9) Uani 1 1 d . . . . .
H73 H 0.664045 0.684249 0.037152 0.065 Uiso 1 1 calc R U . . .
C74 C 0.7714(3) 0.7722(2) 0.04076(18) 0.0498(8) Uani 1 1 d . . . . .
C75 C 0.8684(3) 0.7893(2) 0.0441(2) 0.0618(10) Uani 1 1 d . . . . .
H75 H 0.896981 0.838859 0.041336 0.074 Uiso 1 1 calc R U . . .
C76 C 0.9233(3) 0.7334(3) 0.0516(3) 0.0753(14) Uani 1 1 d . . . . .
H76 H 0.990080 0.744933 0.055275 0.090 Uiso 1 1 calc R U . . .
C77 C 0.8805(3) 0.6619(3) 0.0537(2) 0.0685(12) Uani 1 1 d . . . . .
H77 H 0.917948 0.623967 0.059903 0.082 Uiso 1 1 calc R U . . .
C78 C 0.7424(4) 0.5657(3) 0.0474(3) 0.0756(13) Uani 1 1 d . . . . .
H78A H 0.781139 0.548767 0.083134 0.091 Uiso 1 1 calc R U . . .
H78B H 0.678638 0.567141 0.058641 0.091 Uiso 1 1 calc R U . . .
C79 C 0.7340(5) 0.5091(3) -0.0199(3) 0.0914(16) Uani 1 1 d . . . . .
H79A H 0.697403 0.459022 -0.020218 0.137 Uiso 1 1 calc R U . . .
H79B H 0.797396 0.502076 -0.028158 0.137 Uiso 1 1 calc R U . . .
H79C H 0.701702 0.528658 -0.055945 0.137 Uiso 1 1 calc R U . . .
C3 C 0.3711(3) 0.3640(2) 0.3333(2) 0.0546(9) Uani 1 1 d . . . . .
H3 H 0.411348 0.384358 0.306951 0.066 Uiso 1 1 calc R U . . .
O4 O 0.1084(3) -0.09231(19) 0.14779(18) 0.0872(11) Uani 1 1 d . . . . .
O5 O 0.0247(3) -0.0657(2) 0.0471(2) 0.1033(14) Uani 1 1 d . . . . .
O6 O 0.1885(3) -0.07648(19) 0.05888(19) 0.0932(11) Uani 1 1 d . U . . .
O7 O 0.5255(8) 0.3455(6) 0.0044(3) 0.321(9) Uani 1 1 d . . . . .
O8 O 0.6380(5) 0.3781(7) 0.0996(5) 0.214(5) Uani 1 1 d . . . . .
O9 O 0.5643(8) 0.4645(4) 0.0761(5) 0.248(6) Uani 1 1 d . . . . .
O10 O 0.0278(5) 0.5806(3) 0.1798(5) 0.200(4) Uani 1 1 d . . . . .
O11 O -0.0613(9) 0.5383(7) 0.2304(4) 0.245(5) Uani 1 1 d . U . . .
O12 O -0.1003(6) 0.4748(4) 0.1247(5) 0.283(7) Uani 1 1 d . . . . .
N1 N 0.8629(5) 0.1071(3) 0.1651(2) 0.1203(19) Uani 1 1 d D U . . .
C4 C 0.3978(3) 0.3851(2) 0.4047(2) 0.0605(10) Uani 1 1 d . . . . .
H4 H 0.455587 0.419898 0.426678 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3396(3) 0.3551(2) 0.4433(2) 0.0610(10) Uani 1 1 d . . . . .
C6 C 0.2569(3) 0.3027(2) 0.4107(2) 0.0603(10) Uani 1 1 d . . . . .
H6 H 0.218042 0.280533 0.436792 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2307(3) 0.2826(2) 0.34040(19) 0.0545(9) Uani 1 1 d . . . . .
H7 H 0.173551 0.246777 0.318675 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2076(2) 0.20711(19) 0.19360(17) 0.0435(7) Uani 1 1 d . . . . .
N4 N 0.7868(3) 0.6447(2) 0.04708(18) 0.0603(8) Uani 1 1 d . . . . .
C1 C 0.2490(2) 0.29472(19) 0.22191(18) 0.0442(8) Uani 1 1 d . . . . .
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'
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'
S S 0.3331 0.5567 '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
O5 S1 O4 115.6(3) . . ?
O5 S1 O6 111.9(3) . . ?
O4 S1 O6 109.6(3) . . ?
O5 S1 C11 107.1(2) . . ?
O4 S1 C11 106.47(19) . . ?
O6 S1 C11 105.44(19) . . ?
O3 S2 O1 113.5(4) . . ?
O3 S2 O2 112.6(4) . . ?
O1 S2 O2 109.6(4) . . ?
O3 S2 C5 108.3(3) . . ?
O1 S2 C5 106.0(2) . . ?
O2 S2 C5 106.3(2) . . ?
O7 S3 O9 117.2(7) . . ?
O7 S3 O8 114.4(8) . . ?
O9 S3 O8 101.1(7) . . ?
O7 S3 C17 108.3(3) . . ?
O9 S3 C17 109.3(3) . . ?
O8 S3 C17 105.8(3) . . ?
O12 S4 O10 136.0(5) . . ?
O12 S4 O11 100.9(8) . . ?
O10 S4 O11 87.4(6) . . ?
O12 S4 C23 110.3(3) . . ?
O10 S4 C23 108.4(3) . . ?
O11 S4 C23 106.4(4) . . ?
C10 C9 C8 122.3(3) . . ?
C9 C10 C11 118.8(4) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 S1 120.7(3) . . ?
C10 C11 S1 119.2(3) . . ?
C64 N2 C60 120.8(5) . . ?
C64 N2 C65 121.5(4) . . ?
C60 N2 C65 117.7(5) . . ?
C49 N3 C45 121.0(6) . . ?
C49 N3 C50 120.3(6) . . ?
C45 N3 C50 118.6(6) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 122.6(4) . . ?
C7 C2 C1 119.0(3) . . ?
C11 C12 C13 120.4(3) . . ?
C12 C13 C8 121.3(3) . . ?
C19 C14 C15 116.7(4) . . ?
C19 C14 C1 123.3(3) . . ?
C15 C14 C1 120.0(3) . . ?
C16 C15 C14 122.6(4) . . ?
C15 C16 C17 119.9(4) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 S3 121.0(3) . . ?
C16 C17 S3 120.4(3) . . ?
C17 C18 C19 120.7(3) . . ?
C14 C19 C18 121.4(3) . . ?
C21 C20 C25 117.3(3) . . ?
C21 C20 C1 123.4(3) . . ?
C25 C20 C1 119.3(3) . . ?
C20 C21 C22 120.9(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 S4 119.3(3) . . ?
C24 C23 S4 121.8(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C20 121.6(4) . . ?
C40 C26 C44 118.7(4) . . ?
C40 C26 C53 120.9(4) . . ?
C44 C26 C53 120.4(3) . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 C53 121.2(4) . . ?
C32 C27 C53 121.1(3) . . ?
C27 C28 C29 121.5(4) . . ?
C30 C29 C28 120.1(4) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 C33 121.9(4) . . ?
C29 C30 C33 119.6(4) . . ?
C30 C31 C32 121.6(4) . . ?
C31 C32 C27 120.5(4) . . ?
C34 C33 C37 117.6(4) . . ?
C34 C33 C30 119.4(4) . . ?
C37 C33 C30 123.0(4) . . ?
N1 C34 C33 122.5(5) . . ?
C36 C35 N1 120.7(5) . . ?
C35 C36 C37 120.8(5) . . ?
C33 C37 C36 118.9(5) . . ?
C26 C40 C41 120.7(4) . . ?
C39 C38 N1 88.9(8) . . ?
C42 C41 C40 120.4(4) . . ?
C41 C42 C43 119.0(4) . . ?
C41 C42 C46 120.3(4) . . ?
C43 C42 C46 120.6(4) . . ?
C44 C43 C42 121.1(4) . . ?
C43 C44 C26 120.1(4) . . ?
N3 C45 C46 120.1(5) . . ?
C45 C46 C47 117.8(4) . . ?
C45 C46 C42 119.0(4) . . ?
C47 C46 C42 123.1(4) . . ?
C46 C47 C48 119.2(6) . . ?
C49 C48 C47 122.2(6) . . ?
C48 C49 N3 119.6(5) . . ?
N3 C50 C51 114.7(7) . . ?
C52 C52 C54 123.3(4) 2_675 . ?
C52 C52 C67 121.3(4) 2_675 . ?
C54 C52 C67 115.3(3) . . ?
C53 C53 C27 121.6(4) 2_766 . ?
C53 C53 C26 122.4(4) 2_766 . ?
C27 C53 C26 116.0(3) . . ?
C55 C54 C59 118.8(3) . . ?
C55 C54 C52 121.0(3) . . ?
C59 C54 C52 120.1(3) . . ?
C54 C55 C56 120.7(4) . . ?
C57 C56 C55 120.5(4) . . ?
C58 C57 C56 119.0(3) . . ?
C58 C57 C61 119.2(4) . . ?
C56 C57 C61 121.7(4) . . ?
C57 C58 C59 120.6(4) . . ?
C58 C59 C54 120.3(4) . . ?
C61 C60 N2 121.2(5) . . ?
C60 C61 C62 118.4(4) . . ?
C60 C61 C57 119.3(4) . . ?
C62 C61 C57 122.2(4) . . ?
C63 C62 C61 118.8(5) . . ?
C64 C63 C62 121.1(5) . . ?
C63 C64 N2 119.4(4) . . ?
C66 C65 N2 106.6(8) . . ?
C68 C67 C72 119.1(3) . . ?
C68 C67 C52 120.4(3) . . ?
C72 C67 C52 120.4(3) . . ?
C69 C68 C67 121.4(4) . . ?
C68 C69 C70 119.0(4) . . ?
C71 C70 C69 119.3(3) . . ?
C71 C70 C74 121.1(3) . . ?
C69 C70 C74 119.6(4) . . ?
C70 C71 C72 121.6(3) . . ?
C71 C72 C67 119.7(4) . . ?
N4 C73 C74 119.3(4) . . ?
C75 C74 C73 119.0(3) . . ?
C75 C74 C70 121.7(4) . . ?
C73 C74 C70 119.3(3) . . ?
C74 C75 C76 119.4(4) . . ?
C77 C76 C75 119.4(4) . . ?
N4 C77 C76 120.7(4) . . ?
C79 C78 N4 111.1(4) . . ?
C2 C3 C4 120.6(4) . . ?
C35 N1 C34 119.5(6) . . ?
C35 N1 C38 120.9(5) . . ?
C34 N1 C38 118.3(6) . . ?
C5 C4 C3 119.9(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 S2 120.3(4) . . ?
C4 C5 S2 120.2(3) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C2 121.2(4) . . ?
C9 C8 C13 117.2(3) . . ?
C9 C8 C1 119.8(3) . . ?
C13 C8 C1 122.9(3) . . ?
C77 N4 C73 122.0(4) . . ?
C77 N4 C78 119.3(4) . . ?
C73 N4 C78 118.7(4) . . ?
C14 C1 C8 109.5(3) . . ?
C14 C1 C20 106.5(3) . . ?
C8 C1 C20 111.9(3) . . ?
C14 C1 C2 110.6(3) . . ?
C8 C1 C2 109.3(3) . . ?
C20 C1 C2 109.2(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
S1 O5 1.430(4) . ?
S1 O4 1.433(4) . ?
S1 O6 1.458(4) . ?
S1 C11 1.773(4) . ?
S2 O3 1.399(5) . ?
S2 O1 1.423(4) . ?
S2 O2 1.471(5) . ?
S2 C5 1.773(4) . ?
S3 O7 1.269(6) . ?
S3 O9 1.337(7) . ?
S3 O8 1.400(7) . ?
S3 C17 1.740(4) . ?
S4 O12 1.251(7) . ?
S4 O10 1.323(7) . ?
S4 O11 1.515(8) . ?
S4 C23 1.757(4) . ?
C9 C10 1.387(5) . ?
C9 C8 1.396(5) . ?
C10 C11 1.402(5) . ?
C11 C12 1.374(5) . ?
N2 C64 1.352(7) . ?
N2 C60 1.356(6) . ?
N2 C65 1.544(9) . ?
N3 C49 1.359(9) . ?
N3 C45 1.360(6) . ?
N3 C50 1.444(10) . ?
C2 C3 1.387(5) . ?
C2 C7 1.395(6) . ?
C2 C1 1.561(5) . ?
C12 C13 1.388(5) . ?
C13 C8 1.399(5) . ?
C14 C19 1.390(5) . ?
C14 C15 1.410(5) . ?
C14 C1 1.540(5) . ?
C15 C16 1.355(6) . ?
C16 C17 1.419(6) . ?
C17 C18 1.372(6) . ?
C18 C19 1.395(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.414(5) . ?
C20 C1 1.550(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.383(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.357(6) . ?
C26 C40 1.381(5) . ?
C26 C44 1.399(6) . ?
C26 C53 1.490(5) . ?
C27 C28 1.380(6) . ?
C27 C32 1.394(6) . ?
C27 C53 1.488(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.388(6) . ?
C30 C31 1.368(6) . ?
C30 C33 1.493(5) . ?
C31 C32 1.382(6) . ?
C33 C34 1.362(7) . ?
C33 C37 1.380(7) . ?
C34 N1 1.358(6) . ?
C35 C36 1.333(8) . ?
C35 N1 1.336(8) . ?
C36 C37 1.397(6) . ?
C40 C41 1.393(6) . ?
C39 C38 1.358(11) . ?
C38 N1 1.640(10) . ?
C41 C42 1.377(6) . ?
C42 C43 1.383(6) . ?
C42 C46 1.489(6) . ?
C43 C44 1.380(6) . ?
C45 C46 1.377(7) . ?
C46 C47 1.378(7) . ?
C47 C48 1.386(7) . ?
C48 C49 1.290(9) . ?
C50 C51 1.602(14) . ?
C52 C52 1.332(7) 2_675 ?
C52 C54 1.489(5) . ?
C52 C67 1.505(4) . ?
C53 C53 1.352(7) 2_766 ?
C54 C55 1.375(5) . ?
C54 C59 1.390(6) . ?
C55 C56 1.388(5) . ?
C56 C57 1.380(6) . ?
C57 C58 1.379(6) . ?
C57 C61 1.495(5) . ?
C58 C59 1.388(6) . ?
C60 C61 1.353(7) . ?
C61 C62 1.395(6) . ?
C62 C63 1.382(6) . ?
C63 C64 1.346(8) . ?
C65 C66 1.369(12) . ?
C67 C68 1.388(5) . ?
C67 C72 1.394(5) . ?
C68 C69 1.384(5) . ?
C69 C70 1.414(5) . ?
C70 C71 1.370(6) . ?
C70 C74 1.496(5) . ?
C71 C72 1.386(5) . ?
C73 N4 1.355(5) . ?
C73 C74 1.392(6) . ?
C74 C75 1.386(6) . ?
C75 C76 1.391(6) . ?
C76 C77 1.366(7) . ?
C77 N4 1.331(6) . ?
C78 C79 1.480(8) . ?
C78 N4 1.482(6) . ?
C3 C4 1.401(6) . ?
C4 C5 1.387(7) . ?
C5 C6 1.384(6) . ?
C6 C7 1.378(5) . ?
C8 C1 1.540(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C10 C11 -1.6(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C9 C10 C11 S1 177.5(3) . . . . ?
O5 S1 C11 C12 -6.1(4) . . . . ?
O4 S1 C11 C12 -130.3(4) . . . . ?
O6 S1 C11 C12 113.3(4) . . . . ?
O5 S1 C11 C10 176.7(4) . . . . ?
O4 S1 C11 C10 52.4(4) . . . . ?
O6 S1 C11 C10 -64.0(4) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
S1 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C8 2.2(6) . . . . ?
C19 C14 C15 C16 1.4(6) . . . . ?
C1 C14 C15 C16 -175.6(4) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C15 C16 C17 S3 178.5(3) . . . . ?
O7 S3 C17 C18 48.2(8) . . . . ?
O9 S3 C17 C18 176.9(7) . . . . ?
O8 S3 C17 C18 -74.9(6) . . . . ?
O7 S3 C17 C16 -132.0(8) . . . . ?
O9 S3 C17 C16 -3.3(7) . . . . ?
O8 S3 C17 C16 104.9(6) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
S3 C17 C18 C19 -179.1(3) . . . . ?
C15 C14 C19 C18 -2.0(5) . . . . ?
C1 C14 C19 C18 174.9(3) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C25 C20 C21 C22 -2.2(5) . . . . ?
C1 C20 C21 C22 175.1(3) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C21 C22 C23 S4 -177.6(3) . . . . ?
O12 S4 C23 C22 -115.8(8) . . . . ?
O10 S4 C23 C22 85.6(6) . . . . ?
O11 S4 C23 C22 -7.1(7) . . . . ?
O12 S4 C23 C24 65.7(8) . . . . ?
O10 S4 C23 C24 -92.9(7) . . . . ?
O11 S4 C23 C24 174.4(7) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
S4 C23 C24 C25 177.3(3) . . . . ?
C23 C24 C25 C20 -0.3(7) . . . . ?
C21 C20 C25 C24 2.0(6) . . . . ?
C1 C20 C25 C24 -175.4(4) . . . . ?
C32 C27 C28 C29 -1.0(7) . . . . ?
C53 C27 C28 C29 179.1(4) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C33 179.5(4) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C33 C30 C31 C32 -179.3(4) . . . . ?
C30 C31 C32 C27 -1.3(7) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
C53 C27 C32 C31 -178.8(4) . . . . ?
C31 C30 C33 C34 -144.7(5) . . . . ?
C29 C30 C33 C34 35.1(7) . . . . ?
C31 C30 C33 C37 35.1(6) . . . . ?
C29 C30 C33 C37 -145.1(5) . . . . ?
C37 C33 C34 N1 2.4(9) . . . . ?
C30 C33 C34 N1 -177.9(6) . . . . ?
N1 C35 C36 C37 -0.4(8) . . . . ?
C34 C33 C37 C36 -0.1(7) . . . . ?
C30 C33 C37 C36 -179.9(4) . . . . ?
C35 C36 C37 C33 -0.8(7) . . . . ?
C44 C26 C40 C41 0.8(5) . . . . ?
C53 C26 C40 C41 178.6(3) . . . . ?
C26 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C40 C41 C42 C46 178.4(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C46 C42 C43 C44 -178.7(4) . . . . ?
C42 C43 C44 C26 0.3(7) . . . . ?
C40 C26 C44 C43 -1.1(6) . . . . ?
C53 C26 C44 C43 -178.9(4) . . . . ?
C49 N3 C45 C46 -2.1(8) . . . . ?
C50 N3 C45 C46 174.1(6) . . . . ?
N3 C45 C46 C47 0.8(7) . . . . ?
N3 C45 C46 C42 -177.7(4) . . . . ?
C41 C42 C46 C45 -146.3(4) . . . . ?
C43 C42 C46 C45 33.2(6) . . . . ?
C41 C42 C46 C47 35.3(6) . . . . ?
C43 C42 C46 C47 -145.2(4) . . . . ?
C45 C46 C47 C48 1.3(7) . . . . ?
C42 C46 C47 C48 179.7(4) . . . . ?
C46 C47 C48 C49 -2.1(8) . . . . ?
C47 C48 C49 N3 0.8(9) . . . . ?
C45 N3 C49 C48 1.3(9) . . . . ?
C50 N3 C49 C48 -174.8(6) . . . . ?
C49 N3 C50 C51 111.4(9) . . . . ?
C45 N3 C50 C51 -64.9(10) . . . . ?
C28 C27 C53 C53 100.0(6) . . . 2_766 ?
C32 C27 C53 C53 -79.9(6) . . . 2_766 ?
C28 C27 C53 C26 -81.6(5) . . . . ?
C32 C27 C53 C26 98.5(5) . . . . ?
C40 C26 C53 C53 79.4(6) . . . 2_766 ?
C44 C26 C53 C53 -102.9(5) . . . 2_766 ?
C40 C26 C53 C27 -99.0(4) . . . . ?
C44 C26 C53 C27 78.8(5) . . . . ?
C52 C52 C54 C55 -76.5(6) 2_675 . . . ?
C67 C52 C54 C55 100.2(4) . . . . ?
C52 C52 C54 C59 102.1(6) 2_675 . . . ?
C67 C52 C54 C59 -81.1(5) . . . . ?
C59 C54 C55 C56 1.3(6) . . . . ?
C52 C54 C55 C56 179.9(3) . . . . ?
C54 C55 C56 C57 0.1(6) . . . . ?
C55 C56 C57 C58 -1.1(6) . . . . ?
C55 C56 C57 C61 -178.7(4) . . . . ?
C56 C57 C58 C59 0.7(7) . . . . ?
C61 C57 C58 C59 178.4(4) . . . . ?
C57 C58 C59 C54 0.7(7) . . . . ?
C55 C54 C59 C58 -1.7(7) . . . . ?
C52 C54 C59 C58 179.7(4) . . . . ?
C64 N2 C60 C61 0.4(10) . . . . ?
C65 N2 C60 C61 -177.5(6) . . . . ?
N2 C60 C61 C62 4.3(8) . . . . ?
N2 C60 C61 C57 -178.9(5) . . . . ?
C58 C57 C61 C60 42.4(6) . . . . ?
C56 C57 C61 C60 -139.9(5) . . . . ?
C58 C57 C61 C62 -141.0(5) . . . . ?
C56 C57 C61 C62 36.6(6) . . . . ?
C60 C61 C62 C63 -5.5(7) . . . . ?
C57 C61 C62 C63 177.8(4) . . . . ?
C61 C62 C63 C64 2.1(8) . . . . ?
C62 C63 C64 N2 2.6(9) . . . . ?
C60 N2 C64 C63 -4.0(9) . . . . ?
C65 N2 C64 C63 173.9(6) . . . . ?
C64 N2 C65 C66 87.5(8) . . . . ?
C60 N2 C65 C66 -94.6(8) . . . . ?
C52 C52 C67 C68 -103.1(5) 2_675 . . . ?
C54 C52 C67 C68 80.1(4) . . . . ?
C52 C52 C67 C72 80.1(6) 2_675 . . . ?
C54 C52 C67 C72 -96.7(4) . . . . ?
C72 C67 C68 C69 -0.6(6) . . . . ?
C52 C67 C68 C69 -177.5(3) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 C71 0.1(6) . . . . ?
C68 C69 C70 C74 -179.9(3) . . . . ?
C69 C70 C71 C72 -1.2(5) . . . . ?
C74 C70 C71 C72 178.8(3) . . . . ?
C70 C71 C72 C67 1.4(5) . . . . ?
C68 C67 C72 C71 -0.5(5) . . . . ?
C52 C67 C72 C71 176.4(3) . . . . ?
N4 C73 C74 C75 2.3(6) . . . . ?
N4 C73 C74 C70 -177.8(3) . . . . ?
C71 C70 C74 C75 34.2(5) . . . . ?
C69 C70 C74 C75 -145.8(4) . . . . ?
C71 C70 C74 C73 -145.7(4) . . . . ?
C69 C70 C74 C73 34.3(5) . . . . ?
C73 C74 C75 C76 -3.6(6) . . . . ?
C70 C74 C75 C76 176.5(4) . . . . ?
C74 C75 C76 C77 1.8(7) . . . . ?
C75 C76 C77 N4 1.5(7) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
C1 C2 C3 C4 174.1(3) . . . . ?
C36 C35 N1 C34 2.6(9) . . . . ?
C36 C35 N1 C38 -164.2(6) . . . . ?
C33 C34 N1 C35 -3.6(10) . . . . ?
C33 C34 N1 C38 163.5(7) . . . . ?
C39 C38 N1 C35 -111.8(7) . . . . ?
C39 C38 N1 C34 81.2(8) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C3 C4 C5 S2 -177.9(3) . . . . ?
O3 S2 C5 C6 -174.2(5) . . . . ?
O1 S2 C5 C6 63.6(5) . . . . ?
O2 S2 C5 C6 -53.0(5) . . . . ?
O3 S2 C5 C4 5.6(5) . . . . ?
O1 S2 C5 C4 -116.5(4) . . . . ?
O2 S2 C5 C4 126.8(4) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
S2 C5 C6 C7 177.5(3) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C1 C2 C7 C6 -174.6(4) . . . . ?
C10 C9 C8 C13 3.2(6) . . . . ?
C10 C9 C8 C1 -172.8(4) . . . . ?
C12 C13 C8 C9 -3.5(5) . . . . ?
C12 C13 C8 C1 172.4(3) . . . . ?
C76 C77 N4 C73 -2.9(7) . . . . ?
C76 C77 N4 C78 178.1(5) . . . . ?
C74 C73 N4 C77 1.0(6) . . . . ?
C74 C73 N4 C78 180.0(4) . . . . ?
C79 C78 N4 C77 -79.1(6) . . . . ?
C79 C78 N4 C73 101.9(5) . . . . ?
C19 C14 C1 C8 -12.2(5) . . . . ?
C15 C14 C1 C8 164.6(3) . . . . ?
C19 C14 C1 C20 -133.3(3) . . . . ?
C15 C14 C1 C20 43.5(4) . . . . ?
C19 C14 C1 C2 108.2(4) . . . . ?
C15 C14 C1 C2 -75.0(4) . . . . ?
C9 C8 C1 C14 77.7(4) . . . . ?
C13 C8 C1 C14 -98.1(4) . . . . ?
C9 C8 C1 C20 -164.5(3) . . . . ?
C13 C8 C1 C20 19.7(5) . . . . ?
C9 C8 C1 C2 -43.5(4) . . . . ?
C13 C8 C1 C2 140.7(3) . . . . ?
C21 C20 C1 C14 -133.5(3) . . . . ?
C25 C20 C1 C14 43.7(4) . . . . ?
C21 C20 C1 C8 107.0(4) . . . . ?
C25 C20 C1 C8 -75.8(4) . . . . ?
C21 C20 C1 C2 -14.1(5) . . . . ?
C25 C20 C1 C2 163.1(3) . . . . ?
C3 C2 C1 C14 18.1(5) . . . . ?
C7 C2 C1 C14 -165.4(3) . . . . ?
C3 C2 C1 C8 138.7(3) . . . . ?
C7 C2 C1 C8 -44.8(4) . . . . ?
C3 C2 C1 C20 -98.7(4) . . . . ?
C7 C2 C1 C20 77.8(4) . . . . ?
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 0.019 -0.010 0.490 1915 631 ' '
