#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210079.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_7210079
loop_
_publ_author_name
'Wang, Jiamin'
'Li, Shaoguang'
'Yang, Peiju'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 From anion complexes to anion coordination polymers (ACPs): assembly with
 a 1,5-naphthylene bridged bis-bisurea ligand
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4540
_journal_paper_doi               10.1039/c3ce26982e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C102 H174 N14 O16 S2'
_chemical_formula_weight         1916.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.889(4)
_cell_length_b                   16.427(2)
_cell_length_c                   24.753(3)
_cell_measurement_temperature    153(2)
_cell_volume                     11214(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43384
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         12576
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+39.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                5466
_reflns_number_total             12576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26982e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        11215(3)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7210079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S1 S 0.17387(5) 0.69537(7) 0.19020(4) 0.0647(3) Uani 1 1 d .
O1 O 0.40456(17) 0.3377(7) -0.0292(2) 0.344(7) Uani 1 1 d .
O2 O 0.44947(15) 0.3827(3) 0.03722(19) 0.1266(16) Uani 1 1 d .
O3 O 0.21732(11) 0.2231(2) 0.10383(11) 0.0737(9) Uani 1 1 d .
O4 O 0.13570(12) 0.2391(2) 0.34266(11) 0.0799(10) Uani 1 1 d .
O6 O 0.19527(11) 0.76121(18) 0.16165(11) 0.0749(9) Uani 1 1 d .
O5 O 0.21334(11) 0.63588(17) 0.20945(11) 0.0678(8) Uani 1 1 d .
O7 O 0.15502(10) 0.7275(2) 0.23831(10) 0.0761(9) Uani 1 1 d .
O8 O 0.13515(13) 0.6555(2) 0.15366(13) 0.0927(11) Uani 1 1 d .
N1 N 0.41394(17) 0.3476(4) 0.0187(2) 0.125(2) Uani 1 1 d .
N2 N 0.29195(13) 0.2194(2) 0.15728(12) 0.0617(9) Uani 1 1 d .
H2A H 0.3069 0.2068 0.1901 0.074 Uiso 1 1 calc R
N3 N 0.22484(13) 0.1775(2) 0.19209(12) 0.0589(9) Uani 1 1 d .
H3A H 0.2458 0.1689 0.2218 0.071 Uiso 1 1 calc R
N4 N 0.19075(13) 0.1853(2) 0.29257(12) 0.0616(9) Uani 1 1 d .
H4A H 0.2218 0.1752 0.2929 0.074 Uiso 1 1 calc R
N5 N 0.21634(13) 0.2366(2) 0.37646(12) 0.0608(9) Uani 1 1 d .
H5A H 0.2453 0.2274 0.3676 0.073 Uiso 1 1 calc R
N6 N 0.1505(2) 0.4237(3) 0.2145(2) 0.1138(18) Uani 1 1 d .
N7 N 0.09177(14) 0.8544(2) 0.04015(13) 0.0708(10) Uani 1 1 d .
C1 C 0.38180(17) 0.3109(3) 0.05294(19) 0.0828(15) Uani 1 1 d .
C2 C 0.39751(17) 0.3072(3) 0.10813(18) 0.0791(14) Uani 1 1 d .
H2 H 0.4289 0.3257 0.1233 0.095 Uiso 1 1 calc R
C3 C 0.36629(17) 0.2758(3) 0.14060(17) 0.0729(13) Uani 1 1 d .
H3 H 0.3768 0.2722 0.1788 0.087 Uiso 1 1 calc R
C4 C 0.32045(15) 0.2493(3) 0.12023(15) 0.0566(10) Uani 1 1 d .
C5 C 0.30657(16) 0.2508(3) 0.06356(16) 0.0707(13) Uani 1 1 d .
H5 H 0.2758 0.2301 0.0479 0.085 Uiso 1 1 calc R
C6 C 0.33721(17) 0.2820(4) 0.03077(18) 0.0870(17) Uani 1 1 d .
H6 H 0.3275 0.2838 -0.0077 0.104 Uiso 1 1 calc R
C7 C 0.24266(17) 0.2075(3) 0.14764(15) 0.0598(11) Uani 1 1 d .
C8 C 0.17573(16) 0.1589(2) 0.19470(15) 0.0566(10) Uani 1 1 d .
C9 C 0.14364(16) 0.1371(3) 0.14889(16) 0.0646(12) Uani 1 1 d .
H9 H 0.1549 0.1348 0.1145 0.078 Uiso 1 1 calc R
C10 C 0.09617(18) 0.1189(3) 0.15163(17) 0.0752(13) Uani 1 1 d .
H10 H 0.0747 0.1051 0.1195 0.090 Uiso 1 1 calc R
C11 C 0.07983(19) 0.1210(3) 0.2020(2) 0.0838(15) Uani 1 1 d .
H11 H 0.0470 0.1084 0.2046 0.101 Uiso 1 1 calc R
C12 C 0.11113(18) 0.1412(3) 0.24763(18) 0.0779(14) Uani 1 1 d .
H12 H 0.0999 0.1409 0.2820 0.094 Uiso 1 1 calc R
C13 C 0.15841(17) 0.1619(3) 0.24534(16) 0.0606(11) Uani 1 1 d .
C14 C 0.17749(18) 0.2223(3) 0.33757(16) 0.0636(12) Uani 1 1 d .
C15 C 0.21410(16) 0.2650(3) 0.43006(14) 0.0586(11) Uani 1 1 d .
C16 C 0.17979(16) 0.3188(3) 0.44134(16) 0.0666(12) Uani 1 1 d .
H16 H 0.1554 0.3369 0.4130 0.080 Uiso 1 1 calc R
C17 C 0.25024(14) 0.2348(2) 0.47275(13) 0.0529(10) Uani 1 1 d .
C18 C 0.28607(15) 0.1779(2) 0.46347(14) 0.0562(11) Uani 1 1 d .
H18 H 0.2865 0.1576 0.4276 0.067 Uiso 1 1 calc R
C19 C 0.31955(16) 0.1521(3) 0.50436(15) 0.0653(12) Uani 1 1 d .
H19 H 0.3432 0.1138 0.4970 0.078 Uiso 1 1 calc R
C20 C 0.1980(3) 0.3840(4) 0.2380(3) 0.135(3) Uani 1 1 d .
H20A H 0.2074 0.3457 0.2106 0.162 Uiso 1 1 calc R
H20B H 0.1928 0.3516 0.2704 0.162 Uiso 1 1 calc R
C21 C 0.2416(3) 0.4445(7) 0.2555(4) 0.186(4) Uani 1 1 d .
H21A H 0.2336 0.4965 0.2361 0.223 Uiso 1 1 calc R
H21B H 0.2428 0.4557 0.2950 0.223 Uiso 1 1 calc R
C22 C 0.2893(5) 0.4220(8) 0.2469(5) 0.277(5) Uani 1 1 d D
H22A H 0.3127 0.4461 0.2766 0.332 Uiso 1 1 calc R
H22B H 0.2922 0.3621 0.2503 0.332 Uiso 1 1 calc R
C23 C 0.3024(5) 0.4443(8) 0.1983(5) 0.277(5) Uani 1 1 d D
H23A H 0.2805 0.4188 0.1684 0.416 Uiso 1 1 calc R
H23B H 0.3358 0.4266 0.1968 0.416 Uiso 1 1 calc R
H23C H 0.3004 0.5036 0.1945 0.416 Uiso 1 1 calc R
C24 C 0.1541(3) 0.4624(4) 0.1596(3) 0.130(3) Uani 1 1 d .
H24A H 0.1833 0.4974 0.1634 0.156 Uiso 1 1 calc R
H24B H 0.1255 0.4979 0.1493 0.156 Uiso 1 1 calc R
C25 C 0.1568(3) 0.4015(4) 0.1137(3) 0.161(3) Uani 1 1 d .
H25A H 0.1257 0.3715 0.1056 0.193 Uiso 1 1 calc R
H25B H 0.1830 0.3617 0.1249 0.193 Uiso 1 1 calc R
C26 C 0.1668(4) 0.4480(6) 0.0625(4) 0.216(5) Uani 1 1 d D
H26A H 0.1492 0.4211 0.0296 0.259 Uiso 1 1 calc R
H26B H 0.1542 0.5042 0.0638 0.259 Uiso 1 1 calc R
C27 C 0.2182(6) 0.4512(9) 0.0580(5) 0.53(2) Uani 1 1 d D
H27A H 0.2367 0.4658 0.0935 0.791 Uiso 1 1 calc R
H27B H 0.2237 0.4921 0.0308 0.791 Uiso 1 1 calc R
H27C H 0.2289 0.3978 0.0467 0.791 Uiso 1 1 calc R
C28 C 0.1378(2) 0.4923(3) 0.2503(3) 0.106(2) Uani 1 1 d .
H28A H 0.1068 0.5169 0.2330 0.127 Uiso 1 1 calc R
H28B H 0.1631 0.5347 0.2517 0.127 Uiso 1 1 calc R
C29 C 0.1326(2) 0.4684(4) 0.3084(3) 0.114(2) Uani 1 1 d .
H29A H 0.1634 0.4446 0.3267 0.137 Uiso 1 1 calc R
H29B H 0.1068 0.4271 0.3080 0.137 Uiso 1 1 calc R
C30 C 0.1200(2) 0.5436(4) 0.3393(3) 0.111(2) Uani 1 1 d .
H30A H 0.1463 0.5841 0.3394 0.133 Uiso 1 1 calc R
H30B H 0.0899 0.5679 0.3195 0.133 Uiso 1 1 calc R
C31 C 0.1128(3) 0.5271(5) 0.3971(3) 0.158(3) Uani 1 1 d .
H31A H 0.0823 0.4978 0.3973 0.238 Uiso 1 1 calc R
H31B H 0.1118 0.5788 0.4166 0.238 Uiso 1 1 calc R
H31C H 0.1398 0.4940 0.4151 0.238 Uiso 1 1 calc R
C32 C 0.1119(3) 0.3582(4) 0.2102(3) 0.131(3) Uani 1 1 d .
H32A H 0.1209 0.3143 0.1862 0.157 Uiso 1 1 calc R
H32B H 0.1116 0.3344 0.2469 0.157 Uiso 1 1 calc R
C34 C 0.0261(4) 0.3160(5) 0.1777(4) 0.184(4) Uani 1 1 d .
H34A H 0.0367 0.2794 0.1500 0.220 Uiso 1 1 calc R
H34B H 0.0263 0.2843 0.2117 0.220 Uiso 1 1 calc R
C35 C -0.0233(3) 0.3429(6) 0.1584(5) 0.240(7) Uani 1 1 d .
H35A H -0.0347 0.3771 0.1864 0.361 Uiso 1 1 calc R
H35B H -0.0445 0.2954 0.1513 0.361 Uiso 1 1 calc R
H35C H -0.0239 0.3743 0.1247 0.361 Uiso 1 1 calc R
C36 C 0.14596(19) 0.8673(3) 0.0519(2) 0.0900(16) Uani 1 1 d .
H36A H 0.1585 0.8388 0.0863 0.108 Uiso 1 1 calc R
H36B H 0.1609 0.8415 0.0223 0.108 Uiso 1 1 calc R
C37 C 0.1621(3) 0.9541(5) 0.0569(4) 0.178(4) Uani 1 1 d .
H37A H 0.1486 0.9816 0.0869 0.214 Uiso 1 1 calc R
H37B H 0.1516 0.9840 0.0225 0.214 Uiso 1 1 calc R
C38 C 0.2188(3) 0.9499(6) 0.0696(5) 0.220(4) Uani 1 1 d D
H38A H 0.2279 0.9086 0.0984 0.264 Uiso 1 1 calc R
H38B H 0.2313 0.9308 0.0363 0.264 Uiso 1 1 calc R
C39 C 0.2429(3) 1.0255(6) 0.0870(4) 0.220(4) Uani 1 1 d D
H39A H 0.2306 1.0691 0.0616 0.331 Uiso 1 1 calc R
H39B H 0.2779 1.0195 0.0874 0.331 Uiso 1 1 calc R
H39C H 0.2365 1.0392 0.1238 0.331 Uiso 1 1 calc R
C40 C 0.0694(3) 0.8932(4) -0.01324(19) 0.156(2) Uani 1 1 d .
H40A H 0.0804 0.9505 -0.0134 0.187 Uiso 1 1 calc R
H40B H 0.0338 0.8938 -0.0146 0.187 Uiso 1 1 calc R
C44 C 0.08376(19) 0.7634(3) 0.03813(19) 0.0831(14) Uani 1 1 d .
H44A H 0.1003 0.7410 0.0087 0.100 Uiso 1 1 calc R
H44B H 0.0999 0.7400 0.0730 0.100 Uiso 1 1 calc R
C45 C 0.0319(2) 0.7338(4) 0.0289(3) 0.126(2) Uani 1 1 d .
H45A H 0.0161 0.7480 0.0609 0.152 Uiso 1 1 calc R
H45B H 0.0140 0.7613 -0.0036 0.152 Uiso 1 1 calc R
C46 C 0.0299(3) 0.6441(5) 0.0204(4) 0.194(4) Uani 1 1 d .
H46A H 0.0472 0.6166 0.0533 0.233 Uiso 1 1 calc R
H46B H 0.0466 0.6299 -0.0109 0.233 Uiso 1 1 calc R
C47 C -0.0219(4) 0.6139(9) 0.0096(7) 0.378(12) Uani 1 1 d .
H47A H -0.0243 0.5689 -0.0167 0.566 Uiso 1 1 calc R
H47B H -0.0433 0.6584 -0.0054 0.566 Uiso 1 1 calc R
H47C H -0.0317 0.5948 0.0438 0.566 Uiso 1 1 calc R
C48 C 0.06690(16) 0.8941(3) 0.08346(16) 0.0736(13) Uani 1 1 d .
H48A H 0.0717 0.9536 0.0816 0.088 Uiso 1 1 calc R
H48B H 0.0317 0.8835 0.0747 0.088 Uiso 1 1 calc R
C49 C 0.08346(17) 0.8670(4) 0.14058(17) 0.104(2) Uani 1 1 d .
H49A H 0.1168 0.8870 0.1529 0.125 Uiso 1 1 calc R
H49B H 0.0840 0.8067 0.1421 0.125 Uiso 1 1 calc R
C50 C 0.04931(17) 0.8997(4) 0.17820(18) 0.0866(16) Uani 1 1 d .
H50A H 0.0457 0.9592 0.1726 0.104 Uiso 1 1 calc R
H50B H 0.0169 0.8748 0.1677 0.104 Uiso 1 1 calc R
C51 C 0.0656(2) 0.8840(6) 0.2367(2) 0.178(4) Uani 1 1 d .
H51A H 0.0643 0.8254 0.2438 0.267 Uiso 1 1 calc R
H51B H 0.0445 0.9128 0.2586 0.267 Uiso 1 1 calc R
H51C H 0.0990 0.9033 0.2467 0.267 Uiso 1 1 calc R
C33 C 0.0621(3) 0.3865(4) 0.1886(3) 0.144(3) Uani 1 1 d .
H33A H 0.0629 0.4170 0.1542 0.173 Uiso 1 1 calc R
H33B H 0.0508 0.4243 0.2153 0.173 Uiso 1 1 calc R
C43 C 0.0523(3) 0.8909(7) -0.1174(3) 0.197(5) Uani 1 1 d D
H43A H 0.0499 0.8547 -0.1496 0.237 Uiso 1 1 calc R
H43B H 0.0197 0.9095 -0.1117 0.237 Uiso 1 1 calc R
C42 C 0.0878(5) 0.9618(5) -0.1204(4) 0.227(6) Uani 1 1 d D
H42A H 0.0803 1.0058 -0.0962 0.340 Uiso 1 1 calc R
H42B H 0.0846 0.9819 -0.1580 0.340 Uiso 1 1 calc R
H42C H 0.1210 0.9428 -0.1087 0.340 Uiso 1 1 calc R
C41 C 0.0813(3) 0.8515(4) -0.06513(19) 0.156(2) Uani 1 1 d D
H41A H 0.0731 0.7930 -0.0641 0.187 Uiso 1 1 calc R
H41B H 0.1165 0.8562 -0.0665 0.187 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 S1 O6 110.47(19) . .
O8 S1 O7 110.1(2) . .
O6 S1 O7 110.26(18) . .
O8 S1 O5 110.26(19) . .
O6 S1 O5 107.60(18) . .
O7 S1 O5 108.13(17) . .
O2 N1 O1 120.3(5) . .
O2 N1 C1 122.1(5) . .
O1 N1 C1 117.6(6) . .
C7 N2 C4 126.2(3) . .
C7 N2 H2A 116.9 . .
C4 N2 H2A 116.9 . .
C7 N3 C8 125.9(3) . .
C7 N3 H3A 117.1 . .
C8 N3 H3A 117.1 . .
C14 N4 C13 125.1(4) . .
C14 N4 H4A 117.4 . .
C13 N4 H4A 117.4 . .
C14 N5 C15 125.4(3) . .
C14 N5 H5A 117.3 . .
C15 N5 H5A 117.3 . .
C28 N6 C20 111.4(5) . .
C28 N6 C32 110.2(4) . .
C20 N6 C32 107.1(5) . .
C28 N6 C24 105.4(4) . .
C20 N6 C24 110.8(5) . .
C32 N6 C24 112.1(6) . .
C48 N7 C36 110.8(3) . .
C48 N7 C44 111.7(4) . .
C36 N7 C44 106.5(4) . .
C48 N7 C40 105.4(4) . .
C36 N7 C40 112.3(5) . .
C44 N7 C40 110.3(4) . .
C6 C1 C2 121.4(4) . .
C6 C1 N1 120.8(4) . .
C2 C1 N1 117.8(5) . .
C3 C2 C1 117.6(4) . .
C3 C2 H2 121.2 . .
C1 C2 H2 121.2 . .
C2 C3 C4 122.8(4) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C3 C4 N2 117.5(4) . .
C3 C4 C5 117.8(4) . .
N2 C4 C5 124.6(4) . .
C6 C5 C4 119.9(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.3(4) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
O3 C7 N3 123.8(4) . .
O3 C7 N2 123.5(4) . .
N3 C7 N2 112.7(4) . .
C9 C8 C13 118.2(4) . .
C9 C8 N3 122.1(3) . .
C13 C8 N3 119.7(4) . .
C10 C9 C8 121.9(4) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 119.2(4) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 119.6(5) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 121.9(4) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C8 119.1(4) . .
C12 C13 N4 122.1(4) . .
C8 C13 N4 118.8(4) . .
O4 C14 N5 124.1(4) . .
O4 C14 N4 124.2(4) . .
N5 C14 N4 111.7(4) . .
C16 C15 N5 122.4(4) . .
C16 C15 C17 120.8(3) . .
N5 C15 C17 116.8(3) . .
C15 C16 C19 120.0(4) . 7_556
C15 C16 H16 120.0 . .
C19 C16 H16 120.0 7_556 .
C18 C17 C15 123.1(3) . .
C18 C17 C17 119.2(4) . 7_556
C15 C17 C17 117.7(4) . 7_556
C19 C18 C17 121.1(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C16 121.1(4) . 7_556
C18 C19 H19 119.4 . .
C16 C19 H19 119.4 7_556 .
N6 C20 C21 115.4(6) . .
N6 C20 H20A 108.4 . .
C21 C20 H20A 108.4 . .
N6 C20 H20B 108.4 . .
C21 C20 H20B 108.4 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 119.5(10) . .
C22 C21 H21A 107.4 . .
C20 C21 H21A 107.4 . .
C22 C21 H21B 107.4 . .
C20 C21 H21B 107.4 . .
H21A C21 H21B 107.0 . .
C23 C22 C21 116.2(11) . .
C23 C22 H22A 108.2 . .
C21 C22 H22A 108.2 . .
C23 C22 H22B 108.2 . .
C21 C22 H22B 108.2 . .
H22A C22 H22B 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N6 C24 C25 114.2(5) . .
N6 C24 H24A 108.7 . .
C25 C24 H24A 108.7 . .
N6 C24 H24B 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C24 C25 C26 108.8(7) . .
C24 C25 H25A 109.9 . .
C26 C25 H25A 109.9 . .
C24 C25 H25B 109.9 . .
C26 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
C27 C26 C25 112.6(8) . .
C27 C26 H26A 109.1 . .
C25 C26 H26A 109.1 . .
C27 C26 H26B 109.1 . .
C25 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N6 C28 C29 115.3(5) . .
N6 C28 H28A 108.5 . .
C29 C28 H28A 108.5 . .
N6 C28 H28B 108.5 . .
C29 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 C30 109.1(5) . .
C28 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
C28 C29 H29B 109.9 . .
C30 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
C31 C30 C29 114.0(6) . .
C31 C30 H30A 108.8 . .
C29 C30 H30A 108.8 . .
C31 C30 H30B 108.8 . .
C29 C30 H30B 108.8 . .
H30A C30 H30B 107.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 N6 114.7(6) . .
C33 C32 H32A 108.6 . .
N6 C32 H32A 108.6 . .
C33 C32 H32B 108.6 . .
N6 C32 H32B 108.6 . .
H32A C32 H32B 107.6 . .
C35 C34 C33 113.1(8) . .
C35 C34 H34A 109.0 . .
C33 C34 H34A 109.0 . .
C35 C34 H34B 109.0 . .
C33 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 N7 115.5(5) . .
C37 C36 H36A 108.4 . .
N7 C36 H36A 108.4 . .
C37 C36 H36B 108.4 . .
N7 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
C36 C37 C38 104.8(7) . .
C36 C37 H37A 110.8 . .
C38 C37 H37A 110.8 . .
C36 C37 H37B 110.8 . .
C38 C37 H37B 110.8 . .
H37A C37 H37B 108.9 . .
C39 C38 C37 115.5(8) . .
C39 C38 H38A 108.4 . .
C37 C38 H38A 108.4 . .
C39 C38 H38B 108.4 . .
C37 C38 H38B 108.4 . .
H38A C38 H38B 107.5 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N7 C40 C41 115.5(5) . .
N7 C40 H40A 108.4 . .
C41 C40 H40A 108.4 . .
N7 C40 H40B 108.4 . .
C41 C40 H40B 108.4 . .
H40A C40 H40B 107.5 . .
C45 C44 N7 117.1(5) . .
C45 C44 H44A 108.0 . .
N7 C44 H44A 108.0 . .
C45 C44 H44B 108.0 . .
N7 C44 H44B 108.0 . .
H44A C44 H44B 107.3 . .
C46 C45 C44 110.7(6) . .
C46 C45 H45A 109.5 . .
C44 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C45 C46 C47 111.3(9) . .
C45 C46 H46A 109.4 . .
C47 C46 H46A 109.4 . .
C45 C46 H46B 109.4 . .
C47 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 N7 115.8(4) . .
C49 C48 H48A 108.3 . .
N7 C48 H48A 108.3 . .
C49 C48 H48B 108.3 . .
N7 C48 H48B 108.3 . .
H48A C48 H48B 107.4 . .
C48 C49 C50 109.9(4) . .
C48 C49 H49A 109.7 . .
C50 C49 H49A 109.7 . .
C48 C49 H49B 109.7 . .
C50 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
C51 C50 C49 114.0(4) . .
C51 C50 H50A 108.7 . .
C49 C50 H50A 108.7 . .
C51 C50 H50B 108.7 . .
C49 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C32 C33 C34 112.3(7) . .
C32 C33 H33A 109.1 . .
C34 C33 H33A 109.1 . .
C32 C33 H33B 109.1 . .
C34 C33 H33B 109.1 . .
H33A C33 H33B 107.9 . .
C42 C43 C41 95.5(6) . .
C42 C43 H43A 112.6 . .
C41 C43 H43A 112.6 . .
C42 C43 H43B 112.6 . .
C41 C43 H43B 112.6 . .
H43A C43 H43B 110.1 . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C41 C43 111.1(5) . .
C40 C41 H41A 109.4 . .
C43 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C43 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O8 1.457(3) .
S1 O6 1.466(3) .
S1 O7 1.469(3) .
S1 O5 1.496(3) .
O1 N1 1.186(7) .
O2 N1 1.179(6) .
O3 C7 1.230(4) .
O4 C14 1.222(5) .
N1 C1 1.453(6) .
N2 C7 1.374(5) .
N2 C4 1.390(5) .
N2 H2A 0.8800 .
N3 C7 1.365(5) .
N3 C8 1.414(5) .
N3 H3A 0.8800 .
N4 C14 1.367(5) .
N4 C13 1.420(5) .
N4 H4A 0.8800 .
N5 C14 1.359(5) .
N5 C15 1.417(4) .
N5 H5A 0.8800 .
N6 C28 1.510(7) .
N6 C20 1.513(8) .
N6 C32 1.514(8) .
N6 C24 1.518(7) .
N7 C48 1.509(5) .
N7 C36 1.511(6) .
N7 C44 1.512(6) .
N7 C40 1.515(6) .
C1 C6 1.367(6) .
C1 C2 1.373(6) .
C2 C3 1.370(6) .
C2 H2 0.9500 .
C3 C4 1.374(6) .
C3 H3 0.9500 .
C4 C5 1.399(5) .
C5 C6 1.363(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C9 1.383(5) .
C8 C13 1.410(5) .
C9 C10 1.369(6) .
C9 H9 0.9500 .
C10 C11 1.390(6) .
C10 H10 0.9500 .
C11 C12 1.362(6) .
C11 H11 0.9500 .
C12 C13 1.371(6) .
C12 H12 0.9500 .
C15 C16 1.361(5) .
C15 C17 1.437(5) .
C16 C19 1.424(5) 7_556
C16 H16 0.9500 .
C17 C18 1.411(5) .
C17 C17 1.441(7) 7_556
C18 C19 1.340(5) .
C18 H18 0.9500 .
C19 C16 1.424(5) 7_556
C19 H19 0.9500 .
C20 C21 1.581(11) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.425(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.361(10) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.524(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.540(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.455(12) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.517(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.521(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.499(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.488(9) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C34 C35 1.457(12) .
C34 C33 1.531(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.494(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.569(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.447(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.534(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C44 C45 1.510(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.490(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.514(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.489(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.526(6) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.476(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C43 C42 1.536(8) .
C43 C41 1.560(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
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 0.196 -0.013 0.920 26 2 ' '
2 0.804 -0.013 0.580 26 2 ' '
3 0.500 0.135 0.250 157 37 ' '
4 0.196 0.013 0.420 26 2 ' '
5 0.804 0.013 0.080 26 2 ' '
6 0.000 0.365 0.750 157 37 ' '
7 0.304 0.487 0.580 26 2 ' '
8 0.696 0.487 0.920 26 2 ' '
9 0.304 0.513 0.080 26 2 ' '
10 0.696 0.513 0.420 26 2 ' '
11 0.000 0.635 0.250 157 37 ' '
12 0.500 0.865 0.750 157 37 ' '
