#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:41:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180515 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/84/7218423.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_7218423
loop_
_publ_author_name
'Bonaccorso, Carmela'
'Brancatelli, Giovanna'
'Forte, Giuseppe'
'Arena, Giuseppe'
'Geremia, Silvano'
'Sciotto, Domenico'
'Sgarlata, Carmelo'
_publ_section_title
;
 Factors driving the self-assembling of water-soluble calix[4]arene and
 gemini guests: a combined solution, computational and solid-state study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09353D
_journal_year                    2014
_chemical_formula_sum            'C64 H80 Cl N4 O20 S3'
_chemical_formula_weight         1356.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                113.62(2)
_cell_angle_beta                 101.51(4)
_cell_angle_gamma                102.110(10)
_cell_formula_units_Z            2
_cell_length_a                   14.690(10)
_cell_length_b                   16.860(10)
_cell_length_c                   17.360(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3654(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.76
_diffrn_measured_fraction_theta_max 0.856
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.8
_diffrn_reflns_Laue_measured_fraction_full 0.76
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.76
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         9.226
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1434
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1482P)²+7.7732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                9260
_reflns_number_total             10061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ra09353d2.cif
_cod_data_source_block           x_squeeze
_cod_database_code               7218423
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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_disorder_assembly
_atom_site_disorder_group
C1A C 0.4521(5) 0.4010(8) -0.1641(4) 0.098(3) Uani 1 d . .
C1B C 0.3828(4) 0.3814(6) -0.1234(4) 0.0775(18) Uani 1 d . .
H1B H 0.3546 0.3213 -0.1353 0.093 Uiso 1 calc . .
C1C C 0.3561(3) 0.4501(5) -0.0659(4) 0.0665(15) Uani 1 d . .
C1D C 0.4006(3) 0.5405(5) -0.0480(4) 0.0665(16) Uani 1 d . .
C1E C 0.4686(3) 0.5599(5) -0.0912(4) 0.0743(19) Uani 1 d . .
C1F C 0.4922(4) 0.4909(8) -0.1472(5) 0.093(3) Uani 1 d . .
H1F H 0.5365 0.5038 -0.1754 0.112 Uiso 1 calc . .
C1H C 0.4849(6) 0.3252(8) -0.2208(5) 0.117(3) Uani 1 d . .
H1H1 H 0.4821 0.281 -0.198 0.14 Uiso 1 calc . .
H1H2 H 0.5528 0.3507 -0.2156 0.14 Uiso 1 calc . .
C1L C 0.4715(12) 0.2130(15) -0.3713(7) 0.188(8) Uani 1 d . .
H1L1 H 0.5382 0.2475 -0.3588 0.282 Uiso 1 calc . .
H1L2 H 0.4375 0.1864 -0.4336 0.282 Uiso 1 calc . .
H1L3 H 0.4705 0.1654 -0.3542 0.282 Uiso 1 calc . .
C1M C 0.3217(9) 0.2285(10) -0.3370(6) 0.139(4) Uani 1 d . .
H1M1 H 0.2942 0.2708 -0.3014 0.208 Uiso 1 calc . .
H1M2 H 0.3173 0.1791 -0.322 0.208 Uiso 1 calc . .
H1M3 H 0.2859 0.2046 -0.3985 0.208 Uiso 1 calc . .
C2B C 0.3870(3) 0.6910(5) -0.2622(4) 0.0705(16) Uani 1 d . .
C2C C 0.3260(4) 0.7371(4) -0.2278(4) 0.0681(15) Uani 1 d . .
H2C H 0.2827 0.7505 -0.264 0.082 Uiso 1 calc . .
C2D C 0.3273(4) 0.7640(4) -0.1413(4) 0.0669(15) Uani 1 d . .
C2E C 0.3929(4) 0.7423(4) -0.0899(4) 0.0700(16) Uani 1 d . .
C2F C 0.4517(3) 0.6912(5) -0.1218(4) 0.0707(17) Uani 1 d . .
C2H C 0.3864(4) 0.6655(6) -0.3558(4) 0.0829(19) Uani 1 d . .
H2H1 H 0.3872 0.603 -0.3825 0.1 Uiso 1 calc A 1
H2H2 H 0.3244 0.6657 -0.3879 0.1 Uiso 1 calc A 1
C2Z C 0.5160(3) 0.6574(6) -0.0710(4) 0.085(2) Uani 1 d . .
H2Z1 H 0.577 0.6623 -0.0851 0.102 Uiso 1 calc . .
H2Z2 H 0.532 0.6965 -0.008 0.102 Uiso 1 calc . .
C3A C -0.0150(4) 0.6816(3) -0.2174(4) 0.0544(12) Uani 1 d . .
C3B C 0.0801(4) 0.7390(3) -0.1950(4) 0.0572(13) Uani 1 d . .
H3B H 0.0917 0.7711 -0.2268 0.069 Uiso 1 calc . .
C3C C 0.1559(4) 0.7496(3) -0.1290(4) 0.0597(14) Uani 1 d . .
C3D C 0.1384(4) 0.7014(3) -0.0794(3) 0.0518(11) Uani 1 d . .
C3E C 0.0450(3) 0.6422(3) -0.1012(3) 0.0493(11) Uani 1 d . .
C3F C -0.0293(3) 0.6331(3) -0.1694(4) 0.0511(12) Uani 1 d . .
H3F H -0.0915 0.593 -0.1843 0.061 Uiso 1 calc . .
C3H C -0.0974(4) 0.6723(4) -0.2891(4) 0.0625(14) Uani 1 d . .
H3H1 H -0.0825 0.7269 -0.2968 0.075 Uiso 1 calc . .
H3H2 H -0.1563 0.6673 -0.2717 0.075 Uiso 1 calc . .
C3AA C 0.4470(3) 0.6659(5) -0.2112(4) 0.0778(19) Uani 1 d . .
H3AA H 0.4853 0.6317 -0.2358 0.093 Uiso 1 calc . .
C3L C -0.0324(5) 0.5954(5) -0.4093(5) 0.083(2) Uani 1 d . .
H3L1 H -0.0116 0.6529 -0.4101 0.125 Uiso 1 calc . .
H3L2 H -0.0514 0.5464 -0.4684 0.125 Uiso 1 calc . .
H3L3 H 0.0207 0.5898 -0.3716 0.125 Uiso 1 calc . .
C3M C -0.2089(5) 0.5754(5) -0.4426(5) 0.0792(17) Uani 1 d . .
H3M1 H -0.2643 0.5598 -0.4239 0.119 Uiso 1 calc . .
H3M2 H -0.216 0.5264 -0.4988 0.119 Uiso 1 calc . .
H3M3 H -0.2054 0.6302 -0.4484 0.119 Uiso 1 calc . .
C3Z C 0.2599(4) 0.8139(4) -0.1040(5) 0.0758(17) Uani 1 d . .
H3Z1 H 0.256 0.8583 -0.1256 0.091 Uiso 1 calc . .
H3Z2 H 0.2877 0.8469 -0.0399 0.091 Uiso 1 calc . .
C4A C 0.0301(3) 0.3484(3) -0.1896(3) 0.0449(10) Uani 1 d . .
C4B C 0.0014(3) 0.4264(3) -0.1557(3) 0.0444(10) Uani 1 d . .
H4B H -0.0589 0.4256 -0.186 0.053 Uiso 1 calc . .
C4D C 0.0597(3) 0.5046(3) -0.0787(3) 0.0472(11) Uani 1 d . .
C4DA C 0.1489(3) 0.5029(3) -0.0336(3) 0.0498(10) Uiso 1 d . .
C4E C 0.1811(3) 0.4277(4) -0.0663(3) 0.0539(12) Uani 1 d . .
C4H C -0.0327(4) 0.2669(3) -0.2731(4) 0.0551(12) Uani 1 d . .
H4H1 H 0.0091 0.2367 -0.3023 0.066 Uiso 1 calc . .
H4H2 H -0.0677 0.2867 -0.3118 0.066 Uiso 1 calc . .
C4L C -0.0702(9) 0.1745(6) -0.1937(7) 0.132(4) Uani 1 d . .
H4L1 H -0.0309 0.1359 -0.2121 0.197 Uiso 1 calc . .
H4L2 H -0.125 0.1423 -0.1837 0.197 Uiso 1 calc . .
H4L3 H -0.0311 0.2289 -0.1399 0.197 Uiso 1 calc . .
C4M C -0.1654(8) 0.1224(5) -0.3488(6) 0.113(3) Uani 1 d . .
H4M1 H -0.1238 0.0931 -0.3778 0.17 Uiso 1 calc . .
H4M2 H -0.2001 0.1445 -0.3845 0.17 Uiso 1 calc . .
H4M3 H -0.2117 0.0792 -0.3409 0.17 Uiso 1 calc . .
C4Z C 0.0269(4) 0.5883(4) -0.0492(4) 0.0552(12) Uani 1 d . .
H4Z1 H 0.0618 0.6283 0.0133 0.066 Uiso 1 calc . .
H4Z2 H -0.0426 0.5695 -0.0563 0.066 Uiso 1 calc . .
C5A C 0.1415(3) 0.4334(3) -0.3201(3) 0.0477(11) Uani 1 d . .
C5B C 0.0440(3) 0.4300(3) -0.3406(3) 0.0416(10) Uani 1 d . .
H5B H 0.0263 0.4775 -0.3035 0.05 Uiso 1 calc . .
C5C C -0.0274(3) 0.3582(3) -0.4145(3) 0.0420(10) Uani 1 d . .
C5D C -0.0023(4) 0.2865(3) -0.4721(3) 0.0507(11) Uani 1 d . .
C5E C 0.0945(4) 0.2889(4) -0.4526(3) 0.0557(13) Uani 1 d . .
H5E H 0.1125 0.2417 -0.4899 0.067 Uiso 1 calc . .
C5F C 0.1634(4) 0.3605(4) -0.3787(4) 0.0577(13) Uani 1 d . .
H5F H 0.2281 0.3608 -0.3669 0.069 Uiso 1 calc . .
C5H C 0.2165(4) 0.5105(4) -0.2383(4) 0.0678(15) Uani 1 d . .
H5H1 H 0.2215 0.5667 -0.2415 0.102 Uiso 1 calc . .
H5H2 H 0.2789 0.5004 -0.2331 0.102 Uiso 1 calc . .
H5H3 H 0.1974 0.5141 -0.1875 0.102 Uiso 1 calc . .
C5I C -0.0789(6) 0.1272(5) -0.5804(5) 0.0811(17) Uani 1 d . .
H5I1 H -0.1394 0.0903 -0.5805 0.097 Uiso 1 calc . .
H5I2 H -0.0244 0.1224 -0.5424 0.097 Uiso 1 calc . .
C6A C 0.1167(5) -0.0092(4) -0.8806(4) 0.0694(16) Uani 1 d . .
C6B C 0.1820(5) 0.0390(4) -0.7953(4) 0.0670(14) Uani 1 d . .
H6B H 0.2472 0.0411 -0.7861 0.08 Uiso 1 calc . .
C6C C 0.1524(4) 0.0849(3) -0.7224(4) 0.0592(13) Uani 1 d . .
C6D C 0.0558(4) 0.0826(3) -0.7373(4) 0.0613(13) Uani 1 d . .
C6E C -0.0093(5) 0.0366(4) -0.8220(4) 0.0736(15) Uani 1 d . .
H6E H -0.0739 0.0367 -0.8318 0.088 Uiso 1 calc . .
C6F C 0.0212(5) -0.0099(4) -0.8930(4) 0.0737(16) Uani 1 d . .
H6F H -0.0238 -0.0421 -0.9499 0.088 Uiso 1 calc . .
C6H C 0.1491(7) -0.0633(5) -0.9569(5) 0.097(2) Uani 1 d . .
H6H1 H 0.0933 -0.1124 -1.0032 0.145 Uiso 1 calc . .
H6H2 H 0.1966 -0.0879 -0.9369 0.145 Uiso 1 calc . .
H6H3 H 0.1779 -0.024 -0.9792 0.145 Uiso 1 calc . .
C6I C -0.0729(4) 0.0919(4) -0.6718(4) 0.0699(15) Uani 1 d . .
H6I1 H -0.0929 0.0256 -0.7004 0.084 Uiso 1 calc . .
H6I2 H -0.1157 0.1106 -0.7065 0.084 Uiso 1 calc . .
C28 C 0.2819(3) 0.4281(5) -0.0223(4) 0.0654(14) Uani 1 d . .
H28A H 0.3048 0.4729 0.0397 0.079 Uiso 1 calc . .
H28B H 0.2766 0.3685 -0.0253 0.079 Uiso 1 calc . .
N1I N 0.4224(6) 0.2744(8) -0.3208(4) 0.135(3) Uani 1 d . .
H1I H 0.4234 0.321 -0.3411 0.162 Uiso 1 calc . .
N3I N -0.1167(3) 0.5909(3) -0.3753(3) 0.0609(11) Uani 1 d . .
H3I H -0.1273 0.5375 -0.3644 0.073 Uiso 1 calc . .
N4I N -0.1056(5) 0.1991(3) -0.2624(4) 0.0874(17) Uani 1 d . .
H4I H -0.1514 0.2309 -0.2421 0.105 Uiso 1 calc . .
O1G O 0.3821(2) 0.6120(3) 0.0103(3) 0.0684(11) Uani 1 d . .
H1G H 0.3355 0.593 0.0246 0.103 Uiso 1 calc . .
O2G O 0.3978(3) 0.7744(4) -0.0005(3) 0.0937(15) Uani 1 d . .
H2G H 0.4389 0.759 0.0245 0.14 Uiso 1 calc . .
O3G O 0.2092(3) 0.7113(3) -0.0092(3) 0.0670(10) Uani 1 d . .
H3G H 0.2591 0.7522 0.0021 0.101 Uiso 1 calc . .
O4 O -0.0761(3) 0.2200(3) -0.5466(3) 0.0798(12) Uani 1 d . .
O4G O 0.2091(3) 0.5744(3) 0.0449(3) 0.0798(12) Uani 1 d . .
H4G H 0.1861 0.6165 0.0577 0.12 Uiso 1 calc . .
O5M O -0.2092(3) 0.2710(3) -0.4441(3) 0.0750(11) Uani 1 d . .
O5N O -0.1748(3) 0.3666(4) -0.5170(3) 0.0839(13) Uani 1 d . .
O5O O -0.1512(2) 0.4342(2) -0.3603(2) 0.0547(8) Uani 1 d . .
O6G O 0.0280(3) 0.1298(3) -0.6647(3) 0.0685(10) Uani 1 d . .
O6M O 0.2527(3) 0.2364(3) -0.5831(3) 0.0730(11) Uani 1 d . .
O6N O 0.1899(4) 0.1043(3) -0.5614(3) 0.0845(12) Uani 1 d . .
O6O O 0.3214(4) 0.1144(4) -0.6243(4) 0.1010(15) Uani 1 d . .
C4F C 0.1209(3) 0.3513(4) -0.1447(3) 0.0523(12) Uani 1 d . .
H4F H 0.1421 0.301 -0.1676 0.063 Uiso 1 calc . .
O4W O 0.6418(8) 0.7242(8) -0.3006(8) 0.093(3) Uiso 0.45 d B 1
N2IA N 0.4592(13) 0.7171(12) -0.3699(13) 0.075(6) Uiso 0.45 d C 1
H2IA H 0.5183 0.7059 -0.345 0.09 Uiso 0.45 calc C 1
C2LA C 0.436(3) 0.661(3) -0.481(2) 0.153(10) Uiso 0.45 d C 1
H2L1 H 0.4947 0.6801 -0.4952 0.229 Uiso 0.45 calc C 1
H2L2 H 0.3845 0.6754 -0.5106 0.229 Uiso 0.45 calc C 1
H2L3 H 0.4175 0.5964 -0.5008 0.229 Uiso 0.45 calc C 1
C2MA C 0.4843(13) 0.8424(13) -0.3011(13) 0.093(4) Uiso 0.45 d C 1
H2M1 H 0.4252 0.8571 -0.3136 0.139 Uiso 0.45 calc C 1
H2M2 H 0.5339 0.8764 -0.315 0.139 Uiso 0.45 calc C 1
H2M3 H 0.5068 0.8579 -0.2394 0.139 Uiso 0.45 calc C 1
O3W O 0.5136(14) 0.9306(13) -0.2085(14) 0.174(6) Uani 0.55 d D 2
N2IB N 0.4669(7) 0.7533(9) -0.3531(7) 0.059(3) Uani 0.55 d C 2
H2IB H 0.4566 0.8118 -0.3211 0.07 Uiso 0.55 calc C 2
C2LB C 0.4526(6) 0.7268(8) -0.4509(6) 0.053(2) Uani 0.55 d C 2
H2L4 H 0.392 0.733 -0.4766 0.079 Uiso 0.55 calc C 2
H2L5 H 0.4508 0.6645 -0.4815 0.079 Uiso 0.55 calc C 2
H2L6 H 0.5061 0.7662 -0.4559 0.079 Uiso 0.55 calc C 2
C2MB C 0.5673(9) 0.7531(13) -0.3151(11) 0.102(4) Uani 0.55 d C 2
H2M4 H 0.5705 0.6922 -0.3429 0.153 Uiso 0.55 calc C 2
H2M5 H 0.5814 0.7737 -0.2525 0.153 Uiso 0.55 calc C 2
H2M6 H 0.6146 0.7933 -0.3253 0.153 Uiso 0.55 calc C 2
S5L S -0.15057(8) 0.35582(9) -0.43750(9) 0.0552(4) Uani 1 d . .
S6L S 0.23553(11) 0.13925(10) -0.61399(11) 0.0692(5) Uani 1 d . .
C7A C 0.219(3) 1.188(3) -0.001(2) 0.052(7) Uani 0.5 d E 1
C7B C 0.2349(16) 1.1600(19) -0.0786(15) 0.047(5) Uani 0.5 d E 1
H7B H 0.1992 1.1707 -0.1219 0.056 Uiso 0.5 calc E 1
C7C C 0.2976(14) 1.1190(14) -0.0962(14) 0.048(4) Uani 0.5 d E 1
C7D C 0.3461(14) 1.0955(12) -0.0359(16) 0.039(5) Uani 0.5 d E 1
C7E C 0.330(2) 1.121(2) 0.045(2) 0.057(7) Uani 0.5 d E 1
H7E H 0.3637 1.1066 0.0863 0.068 Uiso 0.5 calc E 1
C7F C 0.264(2) 1.167(3) 0.0631(15) 0.056(6) Uani 0.5 d E 1
H7F H 0.2498 1.1833 0.1163 0.068 Uiso 0.5 calc E 1
O7G O 0.4099(7) 1.0462(7) -0.0614(7) 0.046(2) Uani 0.5 d E 1
C7H C 0.1464(14) 1.2380(13) 0.0203(12) 0.053(4) Uani 0.5 d E 1
H7H1 H 0.1447 1.2509 0.0791 0.08 Uiso 0.5 calc E 1
H7H2 H 0.0823 1.2006 -0.0216 0.08 Uiso 0.5 calc E 1
H7H3 H 0.1659 1.2942 0.017 0.08 Uiso 0.5 calc E 1
C7I C 0.4645(11) 1.0243(10) 0.0039(14) 0.048(4) Uani 0.5 d E 1
H7I1 H 0.4984 1.0826 0.0564 0.058 Uiso 0.5 calc E 1
H7I2 H 0.4147 0.9912 0.019 0.058 Uiso 0.5 calc E 1
S7L S 0.3281(5) 1.1003(4) -0.1951(5) 0.0907(16) Uani 0.5 d E 1
O7M O 0.4172(10) 1.1516(13) -0.1785(12) 0.121(5) Uani 0.5 d E 1
O7N O 0.3130(8) 1.0020(10) -0.2440(8) 0.095(3) Uani 0.5 d E 1
O7O O 0.266(2) 1.130(2) -0.236(2) 0.147(10) Uani 0.5 d E 1
C7AA C 0.223(3) 1.193(3) 0.030(3) 0.059(10) Uani 0.5 d F 2
C7BA C 0.242(2) 1.162(2) -0.0481(19) 0.066(7) Uani 0.5 d F 2
H7BA H 0.2094 1.174 -0.0916 0.079 Uiso 0.5 calc F 2
C7CA C 0.3118(14) 1.1087(12) -0.0692(15) 0.046(4) Uani 0.5 d F 2
C7DA C 0.3599(15) 1.0922(13) -0.0023(17) 0.043(4) Uani 0.5 d F 2
C7EA C 0.344(2) 1.124(2) 0.0767(18) 0.055(6) Uani 0.5 d F 2
H7EA H 0.3769 1.1119 0.1204 0.066 Uiso 0.5 calc F 2
C7FA C 0.278(2) 1.174(2) 0.0956(17) 0.063(7) Uani 0.5 d F 2
H7FA H 0.2707 1.1965 0.1516 0.076 Uiso 0.5 calc F 2
O7GA O 0.4251(10) 1.0461(8) -0.0215(9) 0.051(3) Uani 0.5 d F 2
C7HA C 0.155(3) 1.254(2) 0.0542(18) 0.101(10) Uani 0.5 d F 2
H7H4 H 0.1561 1.2706 0.1143 0.152 Uiso 0.5 calc F 2
H7H5 H 0.0891 1.2197 0.015 0.152 Uiso 0.5 calc F 2
H7H6 H 0.1788 1.3076 0.0481 0.152 Uiso 0.5 calc F 2
C7IA C 0.4776(11) 1.0282(10) 0.0452(11) 0.050(4) Uani 0.5 d F 2
H7I3 H 0.4375 0.9879 0.0616 0.06 Uiso 0.5 calc F 2
H7I4 H 0.5259 1.0814 0.0964 0.06 Uiso 0.5 calc F 2
S7LA S 0.3337(4) 1.0709(3) -0.1734(3) 0.0785(12) Uani 0.5 d F 2
O7MA O 0.4419(7) 1.1309(10) -0.1492(7) 0.082(3) Uani 0.5 d F 2
O7NA O 0.3175(12) 0.9766(9) -0.2099(10) 0.111(4) Uani 0.5 d F 2
O7OA O 0.260(3) 1.0920(15) -0.230(2) 0.153(12) Uani 0.5 d F 2
Cl1 Cl 0.32240(19) 0.4248(2) 0.2525(2) 0.0683(8) Uani 0.5 d G 1
Cl2 Cl 0.3850(10) 0.4807(15) 0.3192(9) 0.200(7) Uani 0.3 d H 2
Cl3 Cl 0.4479(5) 0.4895(4) 0.3927(5) 0.0605(17) Uani 0.2 d I 3
O1W O 0.6128(5) 0.6376(6) 0.4145(4) 0.132(2) Uani 1 d . .
O2W O 0.681(2) 0.1534(18) 0.3683(18) 0.326(10) Uani 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 0.0043 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1502 0.1577 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1778 0.2018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C1F C1A C1B 118.8(8) . .
C1F C1A C1H 121.7(8) . .
C1B C1A C1H 119.4(10) . .
C1A C1B C1C 121.1(8) . .
C1B C1C C1D 118.5(5) . .
C1B C1C C28 120.5(6) . .
C1D C1C C28 121.0(6) . .
O1G C1D C1C 122.3(5) . .
O1G C1D C1E 117.5(6) . .
C1C C1D C1E 120.3(7) . .
C1F C1E C1D 119.3(7) . .
C1F C1E C2Z 121.1(6) . .
C1D C1E C2Z 119.6(7) . .
C1E C1F C1A 121.9(6) . .
C1A C1H N1I 114.1(5) . .
C3AA C2B C2C 119.7(5) . .
C3AA C2B C2H 119.7(6) . .
C2C C2B C2H 120.6(6) . .
C2D C2C C2B 121.8(6) . .
C2C C2D C2E 117.1(6) . .
C2C C2D C3Z 121.7(6) . .
C2E C2D C3Z 121.2(5) . .
C2F C2E C2D 123.9(5) . .
C2F C2E O2G 119.4(6) . .
C2D C2E O2G 116.7(6) . .
C2E C2F C3AA 116.1(6) . .
C2E C2F C2Z 125.7(5) . .
C3AA C2F C2Z 118.2(6) . .
N2IA C2H C2B 118.7(9) . .
C2B C2H N2IB 107.2(6) . .
C1E C2Z C2F 113.3(4) . .
C3F C3A C3B 117.1(5) . .
C3F C3A C3H 121.2(4) . .
C3B C3A C3H 121.6(4) . .
C3C C3B C3A 122.6(4) . .
C3B C3C C3D 119.0(4) . .
C3B C3C C3Z 122.3(5) . .
C3D C3C C3Z 118.7(5) . .
O3G C3D C3E 117.1(4) . .
O3G C3D C3C 123.0(4) . .
C3E C3D C3C 119.8(5) . .
C3F C3E C3D 118.9(4) . .
C3F C3E C4Z 121.3(4) . .
C3D C3E C4Z 119.8(5) . .
C3E C3F C3A 122.5(4) . .
C3A C3H N3I 112.7(4) . .
C2B C3AA C2F 121.2(6) . .
C2D C3Z C3C 113.0(4) . .
C4F C4A C4B 118.2(4) . .
C4F C4A C4H 120.8(4) . .
C4B C4A C4H 121.0(4) . .
C4D C4B C4A 122.3(4) . .
C4B C4D C4DA 117.4(4) . .
C4B C4D C4Z 119.4(4) . .
C4DA C4D C4Z 123.1(4) . .
O4G C4DA C4E 116.1(4) . .
O4G C4DA C4D 122.0(4) . .
C4E C4DA C4D 121.9(4) . .
C4F C4E C4DA 118.6(4) . .
C4F C4E C28 118.8(5) . .
C4DA C4E C28 122.5(5) . .
C4A C4H N4I 114.7(4) . .
C4D C4Z C3E 113.2(3) . .
C5B C5A C5F 116.4(5) . .
C5B C5A C5H 120.6(4) . .
C5F C5A C5H 123.0(4) . .
C5C C5B C5A 121.9(4) . .
C5B C5C C5D 120.0(4) . .
C5B C5C S5L 120.4(3) . .
C5D C5C S5L 119.5(4) . .
O4 C5D C5E 124.3(4) . .
O4 C5D C5C 116.8(4) . .
C5E C5D C5C 118.9(5) . .
C5F C5E C5D 119.8(4) . .
C5E C5F C5A 123.1(4) . .
O4 C5I C6I 110.6(5) . .
C6F C6A C6B 118.2(5) . .
C6F C6A C6H 121.2(6) . .
C6B C6A C6H 120.5(7) . .
C6A C6B C6C 121.8(6) . .
C6D C6C C6B 118.4(5) . .
C6D C6C S6L 121.0(4) . .
C6B C6C S6L 120.5(5) . .
C6E C6D C6C 120.4(5) . .
C6E C6D O6G 121.8(5) . .
C6C C6D O6G 117.8(5) . .
C6D C6E C6F 120.1(6) . .
C6A C6F C6E 121.0(6) . .
O6G C6I C5I 107.1(5) . .
C1C C28 C4E 112.1(4) . .
C1M N1I C1L 113.0(12) . .
C1M N1I C1H 113.7(7) . .
C1L N1I C1H 108.8(6) . .
C3L N3I C3H 112.7(5) . .
C3L N3I C3M 111.6(5) . .
C3H N3I C3M 111.4(4) . .
C4L N4I C4M 115.4(6) . .
C4L N4I C4H 117.1(6) . .
C4M N4I C4H 110.4(6) . .
C5D O4 C5I 120.2(5) . .
C6D O6G C6I 115.4(4) . .
C4E C4F C4A 121.5(5) . .
C2H N2IA C2LA 103.7(17) . .
C2H N2IA C2MA 112.0(13) . .
C2LA N2IA C2MA 126.6(16) . .
C2MB N2IB C2LB 106.5(9) . .
C2MB N2IB C2H 107.6(9) . .
C2LB N2IB C2H 103.7(8) . .
O5N S5L O5M 115.2(3) . .
O5N S5L O5O 111.7(2) . .
O5M S5L O5O 110.4(2) . .
O5N S5L C5C 106.8(2) . .
O5M S5L C5C 107.5(2) . .
O5O S5L C5C 104.5(2) . .
O6O S6L O6M 112.4(3) . .
O6O S6L O6N 112.7(3) . .
O6M S6L O6N 113.0(3) . .
O6O S6L C6C 104.6(3) . .
O6M S6L C6C 105.7(2) . .
O6N S6L C6C 107.5(3) . .
C7B C7A C7F 121(3) . .
C7B C7A C7H 122(3) . .
C7F C7A C7H 116(3) . .
C7C C7B C7A 123(3) . .
C7B C7C C7D 120(2) . .
C7B C7C S7L 119.2(15) . .
C7D C7C S7L 120.7(17) . .
C7E C7D C7C 120(2) . .
C7E C7D O7G 123(2) . .
C7C C7D O7G 117(2) . .
C7D C7E C7F 119.2(19) . .
C7A C7F C7E 117(3) . .
C7D O7G C7I 117.2(14) . .
C7I C7I O7G 129(2) 2_675 .
O7M S7L O7O 106.8(13) . .
O7M S7L O7N 113.0(10) . .
O7O S7L O7N 114.1(16) . .
O7M S7L C7C 112.1(11) . .
O7O S7L C7C 103.4(13) . .
O7N S7L C7C 107.2(9) . .
C7BA C7AA C7FA 115(3) . .
C7BA C7AA C7HA 124(3) . .
C7FA C7AA C7HA 121(3) . .
C7AA C7BA C7CA 125(3) . .
C7DA C7CA C7BA 116.3(19) . .
C7DA C7CA S7LA 121.8(17) . .
C7BA C7CA S7LA 121.9(18) . .
C7EA C7DA O7GA 124(2) . .
C7EA C7DA C7CA 120.5(19) . .
O7GA C7DA C7CA 116(2) . .
C7DA C7EA C7FA 122.2(19) . .
C7EA C7FA C7AA 122(3) . .
C7DA O7GA C7IA 118.3(16) . .
O7GA C7IA C7IA 79.2(13) . 2_675
O7NA S7LA O7OA 110.7(10) . .
O7NA S7LA O7MA 115.1(9) . .
O7OA S7LA O7MA 113.2(12) . .
O7NA S7LA C7CA 108.7(10) . .
O7OA S7LA C7CA 105.2(13) . .
O7MA S7LA C7CA 103.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1F 1.391(13) .
C1A C1B 1.405(10) .
C1A C1H 1.508(13) .
C1B C1C 1.384(9) .
C1C C1D 1.403(9) .
C1C C28 1.511(7) .
C1D O1G 1.349(8) .
C1D C1E 1.424(7) .
C1E C1F 1.346(12) .
C1E C2Z 1.506(11) .
C1H N1I 1.560(10) .
C1L N1I 1.483(13) .
C1M N1I 1.431(16) .
C2B C3AA 1.373(9) .
C2B C2C 1.378(9) .
C2B C2H 1.503(8) .
C2C C2D 1.379(8) .
C2D C2E 1.387(9) .
C2D C3Z 1.508(9) .
C2E C2F 1.385(10) .
C2E O2G 1.405(7) .
C2F C3AA 1.418(8) .
C2F C2Z 1.514(9) .
C2H N2IA 1.358(19) .
C2H N2IB 1.667(11) .
C3A C3F 1.397(6) .
C3A C3B 1.397(7) .
C3A C3H 1.485(8) .
C3B C3C 1.351(8) .
C3C C3D 1.425(7) .
C3C C3Z 1.537(7) .
C3D O3G 1.361(6) .
C3D C3E 1.392(6) .
C3E C3F 1.373(7) .
C3E C4Z 1.537(6) .
C3H N3I 1.491(8) .
C3L N3I 1.476(7) .
C3M N3I 1.498(8) .
C4A C4F 1.384(6) .
C4A C4B 1.401(6) .
C4A C4H 1.476(7) .
C4B C4D 1.383(7) .
C4D C4DA 1.399(7) .
C4D C4Z 1.514(7) .
C4DA O4G 1.359(6) .
C4DA C4E 1.390(7) .
C4E C4F 1.390(7) .
C4E C28 1.523(7) .
C4H N4I 1.491(7) .
C4L N4I 1.450(9) .
C4M N4I 1.463(10) .
C5A C5B 1.389(6) .
C5A C5F 1.395(7) .
C5A C5H 1.488(8) .
C5B C5C 1.377(7) .
C5C C5D 1.401(6) .
C5C S5L 1.762(4) .
C5D O4 1.369(7) .
C5D C5E 1.382(7) .
C5E C5F 1.363(8) .
C5I O4 1.423(8) .
C5I C6I 1.482(9) .
C6A C6F 1.374(10) .
C6A C6B 1.384(9) .
C6A C6H 1.509(9) .
C6B C6C 1.402(8) .
C6C C6D 1.380(8) .
C6C S6L 1.761(6) .
C6D C6E 1.376(9) .
C6D O6G 1.388(6) .
C6E C6F 1.389(9) .
C6I O6G 1.445(7) .
O5M S5L 1.453(4) .
O5N S5L 1.447(4) .
O5O S5L 1.461(4) .
O6M S6L 1.450(4) .
O6N S6L 1.463(5) .
O6O S6L 1.432(5) .
N2IA C2LA 1.70(4) .
N2IA C2MA 1.87(3) .
N2IB C2MB 1.493(17) .
N2IB C2LB 1.528(12) .
C7A C7B 1.33(3) .
C7A C7F 1.38(4) .
C7A C7H 1.51(5) .
C7B C7C 1.28(4) .
C7C C7D 1.38(2) .
C7C S7L 1.78(2) .
C7D C7E 1.37(4) .
C7D O7G 1.40(2) .
C7E C7F 1.38(6) .
O7G C7I 1.471(19) .
C7I C7I 1.45(4) 2_675
S7L O7M 1.310(16) .
S7L O7O 1.35(4) .
S7L O7N 1.470(16) .
C7AA C7BA 1.36(3) .
C7AA C7FA 1.44(4) .
C7AA C7HA 1.57(6) .
C7BA C7CA 1.50(5) .
C7CA C7DA 1.39(2) .
C7CA S7LA 1.78(2) .
C7DA C7EA 1.35(4) .
C7DA O7GA 1.37(3) .
C7EA C7FA 1.42(5) .
O7GA C7IA 1.430(17) .
C7IA C7IA 1.81(3) 2_675
S7LA O7NA 1.400(14) .
S7LA O7OA 1.51(5) .
S7LA O7MA 1.563(13) .
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 0.000 0.000 0.500 83 28 ' '
2 0.500 1.000 0.500 375 85 ' '
