#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205628.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_7205628
loop_
_publ_author_name
'Leśniewska, Barbara'
'Danylyuk, Oksana'
'Suwinska, Kinga'
'Wojciechowski, Tomasz'
'Coleman, Anthony W.'
_publ_section_title
;
 Supramolecular versatility in the solid-state complexes of
 para-sulphonatocalix[4]arene with phenanthroline
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3265
_journal_paper_doi               10.1039/c0ce00515k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C28 H20 O16 S4, 3(C12 H9 N2), H5 O2, 2(H2 O)'
_chemical_formula_sum            'C64 H56 N6 O20 S4'
_chemical_formula_weight         1357.39
_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                99.217(3)
_cell_angle_beta                 108.401(2)
_cell_angle_gamma                112.951(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4679(9)
_cell_length_b                   15.7447(7)
_cell_length_c                   15.7561(9)
_cell_measurement_reflns_used    9319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.55
_cell_volume                     2966.6(3)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       CCD
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18813
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+13.0408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                6556
_reflns_number_total             10003
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0ce00515k.txt
_cod_data_source_block           nab1_17_new
_cod_original_cell_volume        2966.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205628
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1D S 0.38361(12) 0.40778(10) 0.08907(10) 0.0218(3) Uani 1 1 d . . .
S1A S 0.14748(12) 0.56666(9) -0.30371(10) 0.0205(3) Uani 1 1 d . . .
S1B S -0.42665(12) 0.15439(10) -0.55538(10) 0.0204(3) Uani 1 1 d . . .
S1C S -0.20743(13) 0.06845(12) -0.09898(11) 0.0343(4) Uani 1 1 d . . .
O4B O -0.0632(3) 0.0554(3) -0.4933(3) 0.0212(9) Uani 1 1 d . . .
H4B H -0.0606 0.0251 -0.4540 0.032 Uiso 1 1 calc R . .
O1A O 0.2355(3) 0.6181(3) -0.2094(3) 0.0215(9) Uani 1 1 d . . .
O2A O 0.0407(3) 0.5447(3) -0.3050(3) 0.0281(10) Uani 1 1 d . . .
O4A O 0.1461(3) 0.1936(3) -0.4414(3) 0.0231(9) Uani 1 1 d . . .
H4A H 0.0845 0.1532 -0.4854 0.035 Uiso 1 1 calc R . .
O4C O -0.0154(3) -0.0240(3) -0.3581(3) 0.0237(9) Uani 1 1 d . . .
H4C H 0.0533 0.0113 -0.3343 0.036 Uiso 1 1 calc R . .
O2D O 0.3664(4) 0.4915(3) 0.0807(3) 0.0309(10) Uani 1 1 d . . .
O3D O 0.5013(3) 0.4339(3) 0.1236(3) 0.0247(9) Uani 1 1 d . . .
O1D O 0.3321(3) 0.3555(3) 0.1431(3) 0.0286(10) Uani 1 1 d . . .
O4D O 0.1886(3) 0.1262(3) -0.2937(3) 0.0236(9) Uani 1 1 d . . .
H4D H 0.1977 0.1556 -0.3328 0.035 Uiso 1 1 calc R . .
O1B O -0.4061(3) 0.2313(3) -0.5996(3) 0.0239(9) Uani 1 1 d . . .
O2B O -0.4291(3) 0.1857(3) -0.4645(3) 0.0257(9) Uani 1 1 d . . .
O3B O -0.5245(3) 0.0627(3) -0.6191(3) 0.0244(9) Uani 1 1 d . . .
O3A O 0.1688(4) 0.6153(3) -0.3718(3) 0.0305(10) Uani 1 1 d . . .
N2X N -0.1258(4) 0.3399(3) -0.2529(3) 0.0276(12) Uani 1 1 d . . .
C6A C 0.1440(5) 0.2799(4) -0.4085(4) 0.0192(12) Uani 1 1 d . . .
O2C O -0.1273(4) 0.0987(3) -0.0044(3) 0.0408(12) Uani 1 1 d . . .
N1X N -0.1490(4) 0.4987(3) -0.1902(3) 0.0240(11) Uani 1 1 d . . .
H1X1 H -0.200(5) 0.449(4) -0.250(4) 0.029 Uiso 1 1 d . . .
C1A C 0.2310(4) 0.3479(4) -0.3242(4) 0.0146(11) Uani 1 1 d . . .
C5A C 0.0585(4) 0.2958(4) -0.4621(4) 0.0167(12) Uani 1 1 d . . .
C6C C -0.0574(5) 0.0003(3) -0.2961(4) 0.0171(12) Uani 1 1 d . . .
C4D C 0.3474(5) 0.3560(4) -0.0973(4) 0.0204(12) Uani 1 1 d . . .
H4D1 H 0.3967 0.4227 -0.0833 0.024 Uiso 1 1 calc R . .
C7C C 0.1255(5) 0.0534(4) -0.1563(4) 0.0215(13) Uani 1 1 d . . .
H7C1 H 0.1368 0.0105 -0.2008 0.026 Uiso 1 1 calc R . .
H7C2 H 0.1402 0.0370 -0.0970 0.026 Uiso 1 1 calc R . .
C7A C -0.0382(4) 0.2211(4) -0.5525(4) 0.0173(12) Uani 1 1 d . . .
H7A1 H -0.0154 0.1771 -0.5822 0.021 Uiso 1 1 calc R . .
H7A2 H -0.0588 0.2551 -0.5970 0.021 Uiso 1 1 calc R . .
C4X C 0.0333(5) 0.5802(4) -0.0668(4) 0.0273(14) Uani 1 1 d . . .
C6B C -0.1458(4) 0.0808(4) -0.5040(4) 0.0158(11) Uani 1 1 d . . .
C3D C 0.3223(4) 0.3239(4) -0.0266(4) 0.0188(12) Uani 1 1 d . . .
C2B C -0.2249(4) 0.1831(4) -0.5507(4) 0.0193(12) Uani 1 1 d . . .
H2B H -0.2227 0.2363 -0.5728 0.023 Uiso 1 1 calc R . .
C2C C -0.2104(5) 0.0069(4) -0.2724(4) 0.0199(12) Uani 1 1 d . . .
H2C H -0.2839 -0.0024 -0.2964 0.024 Uiso 1 1 calc R . .
C5B C -0.2344(5) 0.0274(4) -0.4821(4) 0.0186(12) Uani 1 1 d . . .
C1C C -0.1667(5) -0.0146(4) -0.3345(4) 0.0177(12) Uani 1 1 d . . .
C4A C 0.0615(5) 0.3849(4) -0.4263(4) 0.0200(12) Uani 1 1 d . . .
H4A1 H 0.0051 0.3987 -0.4606 0.024 Uiso 1 1 calc R . .
C7D C 0.3236(4) 0.3292(4) -0.2666(4) 0.0173(12) Uani 1 1 d . . .
H7D1 H 0.3305 0.2805 -0.3089 0.021 Uiso 1 1 calc R . .
H7D2 H 0.3943 0.3904 -0.2388 0.021 Uiso 1 1 calc R . .
C4B C -0.3177(4) 0.0521(4) -0.4983(4) 0.0184(12) Uani 1 1 d . . .
H4B1 H -0.3791 0.0162 -0.4857 0.022 Uiso 1 1 calc R . .
C2A C 0.2306(4) 0.4356(4) -0.2907(4) 0.0182(12) Uani 1 1 d . . .
H2A H 0.2883 0.4835 -0.2331 0.022 Uiso 1 1 calc R . .
C5D C 0.3016(4) 0.2922(4) -0.1879(4) 0.0188(12) Uani 1 1 d . . .
C9X C -0.0516(5) 0.4991(4) -0.1461(4) 0.0207(12) Uani 1 1 d . . .
C3C C -0.1478(5) 0.0418(4) -0.1756(4) 0.0201(13) Uani 1 1 d . . .
C5C C 0.0066(5) 0.0346(4) -0.1989(4) 0.0212(13) Uani 1 1 d . . .
C7B C -0.2371(5) -0.0533(4) -0.4407(4) 0.0187(12) Uani 1 1 d . . .
H7B1 H -0.2102 -0.0919 -0.4724 0.022 Uiso 1 1 calc R . .
H7B2 H -0.3144 -0.0973 -0.4534 0.022 Uiso 1 1 calc R . .
C1D C 0.2066(4) 0.1597(4) -0.1354(4) 0.0189(12) Uani 1 1 d . . .
C3A C 0.1454(5) 0.4523(4) -0.3421(4) 0.0190(12) Uani 1 1 d . . .
C1B C -0.1387(5) 0.1604(4) -0.5365(4) 0.0181(12) Uani 1 1 d . . .
C10X C 0.0754(5) 0.3383(5) -0.1690(5) 0.0321(15) Uani 1 1 d . . .
H10X H 0.1426 0.3362 -0.1406 0.039 Uiso 1 1 calc R . .
C2D C 0.2519(4) 0.2260(4) -0.0458(4) 0.0196(12) Uani 1 1 d . . .
H2D H 0.2347 0.2044 0.0028 0.024 Uiso 1 1 calc R . .
C4C C -0.0414(5) 0.0554(4) -0.1394(4) 0.0256(14) Uani 1 1 d . . .
H4C1 H 0.0003 0.0792 -0.0729 0.031 Uiso 1 1 calc R . .
C7X C 0.0648(5) 0.4212(4) -0.1353(4) 0.0259(14) Uani 1 1 d . . .
C1X C -0.1712(5) 0.5688(4) -0.1596(4) 0.0268(14) Uani 1 1 d . . .
H1X H -0.2411 0.5646 -0.1925 0.032 Uiso 1 1 calc R . .
C11X C -0.0126(6) 0.2616(4) -0.2428(4) 0.0333(15) Uani 1 1 d . . .
H11X H -0.0064 0.2058 -0.2670 0.040 Uiso 1 1 calc R . .
C6D C 0.2319(4) 0.1934(4) -0.2055(4) 0.0190(12) Uani 1 1 d . . .
C3B C -0.3141(4) 0.1290(4) -0.5328(4) 0.0175(12) Uani 1 1 d . . .
C8X C -0.0379(5) 0.4169(4) -0.1803(4) 0.0232(13) Uani 1 1 d . . .
C12X C -0.1115(5) 0.2643(4) -0.2831(4) 0.0278(14) Uani 1 1 d . . .
H12X H -0.1714 0.2095 -0.3346 0.033 Uiso 1 1 calc R . .
O1C O -0.2322(5) 0.1452(5) -0.1208(4) 0.0653(17) Uani 1 1 d . . .
C3X C 0.0081(6) 0.6545(4) -0.0352(4) 0.0338(16) Uani 1 1 d . . .
H3X H 0.0629 0.7098 0.0183 0.041 Uiso 1 1 calc R . .
O3C O -0.3068(5) -0.0202(4) -0.1225(5) 0.116(3) Uani 1 1 d . . .
C6X C 0.1521(5) 0.5055(4) -0.0567(4) 0.0305(15) Uani 1 1 d . . .
H6X H 0.2216 0.5077 -0.0271 0.037 Uiso 1 1 calc R . .
C2X C -0.0927(6) 0.6483(4) -0.0795(4) 0.0309(15) Uani 1 1 d . . .
H2X H -0.1091 0.6975 -0.0561 0.037 Uiso 1 1 calc R . .
C5X C 0.1370(5) 0.5817(4) -0.0242(4) 0.0276(14) Uani 1 1 d . . .
H5X H 0.1960 0.6367 0.0276 0.033 Uiso 1 1 calc R . .
N2Z N 0.4681(4) 0.9120(3) 0.2523(3) 0.0241(11) Uani 1 1 d . . .
H2Z1 H 0.484(5) 0.969(5) 0.283(4) 0.029 Uiso 1 1 d . . .
N1Z N 0.5946(4) 1.0751(3) 0.2240(3) 0.0227(11) Uani 1 1 d . . .
C9Z C 0.5678(5) 0.9880(4) 0.1659(4) 0.0220(13) Uani 1 1 d . . .
C7Z C 0.4792(5) 0.8087(4) 0.1313(4) 0.0255(14) Uani 1 1 d . . .
C1Z C 0.6568(5) 1.1531(4) 0.2082(4) 0.0261(14) Uani 1 1 d . . .
H1Z H 0.6781 1.2154 0.2486 0.031 Uiso 1 1 calc R . .
C3Z C 0.6658(5) 1.0613(4) 0.0785(5) 0.0340(16) Uani 1 1 d . . .
H3Z H 0.6897 1.0578 0.0290 0.041 Uiso 1 1 calc R . .
C10Z C 0.4226(5) 0.7299(4) 0.1579(4) 0.0323(16) Uani 1 1 d . . .
H10Z H 0.4081 0.6663 0.1267 0.039 Uiso 1 1 calc R . .
C6Z C 0.5142(5) 0.8004(4) 0.0563(4) 0.0265(14) Uani 1 1 d . . .
H6Z H 0.4969 0.7379 0.0193 0.032 Uiso 1 1 calc R . .
C8Z C 0.5027(5) 0.9019(4) 0.1835(4) 0.0207(12) Uani 1 1 d . . .
C5Z C 0.5704(5) 0.8789(4) 0.0381(4) 0.0271(14) Uani 1 1 d . . .
H5Z H 0.5906 0.8710 -0.0134 0.033 Uiso 1 1 calc R . .
C11Z C 0.3878(5) 0.7435(4) 0.2284(4) 0.0353(16) Uani 1 1 d . . .
H11Z H 0.3483 0.6897 0.2451 0.042 Uiso 1 1 calc R . .
C4Z C 0.6022(5) 0.9755(4) 0.0931(4) 0.0265(14) Uani 1 1 d . . .
C2Z C 0.6926(5) 1.1499(4) 0.1368(4) 0.0308(15) Uani 1 1 d . . .
H2Z H 0.7355 1.2085 0.1281 0.037 Uiso 1 1 calc R . .
C12Z C 0.4118(5) 0.8374(4) 0.2746(4) 0.0323(15) Uani 1 1 d . . .
H12Z H 0.3872 0.8478 0.3227 0.039 Uiso 1 1 calc R . .
N2Y N 0.1325(4) 0.3493(3) 0.3515(3) 0.0234(11) Uani 1 1 d . . .
N1Y N 0.2995(4) 0.4771(3) 0.5190(3) 0.0203(10) Uani 1 1 d . . .
H1Y1 H 0.235(5) 0.489(4) 0.489(4) 0.024 Uiso 1 1 d . . .
C9Y C 0.3090(5) 0.4013(4) 0.4740(4) 0.0198(12) Uani 1 1 d . . .
C4Y C 0.4034(5) 0.3916(4) 0.5164(4) 0.0223(13) Uani 1 1 d . . .
C1Y C 0.3777(5) 0.5431(4) 0.6023(4) 0.0234(13) Uani 1 1 d . . .
H1Y H 0.3687 0.5956 0.6308 0.028 Uiso 1 1 calc R . .
C8Y C 0.2219(5) 0.3365(4) 0.3840(4) 0.0235(13) Uani 1 1 d . . .
C3Y C 0.4848(5) 0.4600(4) 0.6044(4) 0.0258(14) Uani 1 1 d . . .
H3Y H 0.5494 0.4545 0.6348 0.031 Uiso 1 1 calc R . .
C2Y C 0.4711(5) 0.5350(4) 0.6467(4) 0.0276(14) Uani 1 1 d . . .
H2Y H 0.5259 0.5811 0.7064 0.033 Uiso 1 1 calc R . .
C6Y C 0.3362(5) 0.2562(4) 0.3775(5) 0.0289(15) Uani 1 1 d . . .
H6Y H 0.3469 0.2082 0.3431 0.035 Uiso 1 1 calc R . .
C12Y C 0.0549(5) 0.2882(4) 0.2679(4) 0.0282(14) Uani 1 1 d . . .
H12Y H -0.0096 0.2955 0.2436 0.034 Uiso 1 1 calc R . .
C7Y C 0.2387(5) 0.2642(4) 0.3352(4) 0.0284(14) Uani 1 1 d . . .
C11Y C 0.0612(5) 0.2131(4) 0.2125(4) 0.0290(15) Uani 1 1 d . . .
H11Y H 0.0019 0.1706 0.1533 0.035 Uiso 1 1 calc R . .
C10Y C 0.1535(5) 0.2023(4) 0.2451(4) 0.0290(15) Uani 1 1 d . . .
H10Y H 0.1606 0.1535 0.2077 0.035 Uiso 1 1 calc R . .
C5Y C 0.4128(5) 0.3137(4) 0.4637(4) 0.0270(14) Uani 1 1 d . . .
H5Y H 0.4746 0.3034 0.4910 0.032 Uiso 1 1 calc R . .
O1W O 0.5498(4) 0.3013(3) 0.1682(3) 0.0327(10) Uani 1 1 d D . .
H1W1 H 0.531(6) 0.343(4) 0.158(5) 0.049 Uiso 1 1 d D . .
H1W2 H 0.609(3) 0.312(5) 0.164(5) 0.049 Uiso 1 1 d D . .
O4W O 0.1627(3) 0.5495(3) 0.4553(3) 0.0256(10) Uani 1 1 d . . .
H4W1 H 0.104(6) 0.521(5) 0.419(5) 0.038 Uiso 1 1 d . . .
H4W2 H 0.149(5) 0.581(5) 0.510(5) 0.038 Uiso 1 1 d . . .
O3W O 0.3108(4) 0.6103(3) 0.3723(3) 0.0251(9) Uani 1 1 d . . .
H3W1 H 0.262(6) 0.598(5) 0.400(5) 0.038 Uiso 1 1 d . . .
H3W2 H 0.343(6) 0.674(5) 0.396(5) 0.038 Uiso 1 1 d . . .
O2W O 0.4448(4) 0.1918(3) 0.2329(3) 0.0307(10) Uani 1 1 d D . .
H2W1 H 0.489(5) 0.198(5) 0.286(3) 0.046 Uiso 1 1 d D . .
H2W2 H 0.404(5) 0.135(2) 0.200(4) 0.046 Uiso 1 1 d D . .
H2W3 H 0.505(6) 0.239(5) 0.200(5) 0.046 Uiso 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 0.0033 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'
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'
N N 0.0061 0.0033 '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
O1D S1D O2D 114.4(3) . . ?
O1D S1D O3D 111.8(2) . . ?
O2D S1D O3D 111.4(2) . . ?
O1D S1D C3D 106.3(2) . . ?
O2D S1D C3D 107.5(2) . . ?
O3D S1D C3D 104.6(2) . . ?
O2A S1A O1A 112.6(2) . . ?
O2A S1A O3A 112.3(3) . . ?
O1A S1A O3A 112.7(2) . . ?
O2A S1A C3A 106.7(2) . . ?
O1A S1A C3A 106.3(2) . . ?
O3A S1A C3A 105.6(2) . . ?
O2B S1B O3B 112.3(2) . . ?
O2B S1B O1B 112.4(2) . . ?
O3B S1B O1B 112.3(2) . . ?
O2B S1B C3B 106.6(2) . . ?
O3B S1B C3B 105.6(2) . . ?
O1B S1B C3B 107.0(2) . . ?
O2C S1C O3C 113.2(4) . . ?
O2C S1C O1C 112.7(3) . . ?
O3C S1C O1C 111.4(5) . . ?
O2C S1C C3C 107.0(3) . . ?
O3C S1C C3C 106.2(3) . . ?
O1C S1C C3C 105.7(3) . . ?
C6B O4B H4B 109.5 . . ?
C6A O4A H4A 109.5 . . ?
C6C O4C H4C 109.5 . . ?
C6D O4D H4D 109.5 . . ?
C12X N2X C8X 116.6(5) . . ?
C1A C6A O4A 117.1(5) . . ?
C1A C6A C5A 123.5(5) . . ?
O4A C6A C5A 119.4(5) . . ?
C1X N1X C9X 123.1(5) . . ?
C1X N1X H1X1 119(4) . . ?
C9X N1X H1X1 117(4) . . ?
C6A C1A C2A 117.7(5) . . ?
C6A C1A C7D 122.7(5) . . ?
C2A C1A C7D 119.6(5) . . ?
C6A C5A C4A 117.0(5) . . ?
C6A C5A C7A 123.8(5) . . ?
C4A C5A C7A 119.1(5) . . ?
O4C C6C C5C 120.0(5) . . ?
O4C C6C C1C 117.7(5) . . ?
C5C C6C C1C 122.3(5) . . ?
C5D C4D C3D 120.9(5) . . ?
C5D C4D H4D1 119.6 . . ?
C3D C4D H4D1 119.6 . . ?
C5C C7C C1D 111.6(4) . . ?
C5C C7C H7C1 109.3 . . ?
C1D C7C H7C1 109.3 . . ?
C5C C7C H7C2 109.3 . . ?
C1D C7C H7C2 109.3 . . ?
H7C1 C7C H7C2 108.0 . . ?
C5A C7A C1B 113.0(4) . . ?
C5A C7A H7A1 109.0 . . ?
C1B C7A H7A1 109.0 . . ?
C5A C7A H7A2 109.0 . . ?
C1B C7A H7A2 109.0 . . ?
H7A1 C7A H7A2 107.8 . . ?
C9X C4X C3X 116.8(6) . . ?
C9X C4X C5X 118.4(5) . . ?
C3X C4X C5X 124.7(6) . . ?
O4B C6B C1B 118.2(5) . . ?
O4B C6B C5B 119.7(4) . . ?
C1B C6B C5B 122.1(5) . . ?
C4D C3D C2D 120.1(5) . . ?
C4D C3D S1D 119.5(4) . . ?
C2D C3D S1D 120.4(4) . . ?
C3B C2B C1B 120.6(5) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C3C C2C C1C 120.6(5) . . ?
C3C C2C H2C 119.7 . . ?
C1C C2C H2C 119.7 . . ?
C4B C5B C6B 117.9(5) . . ?
C4B C5B C7B 120.5(5) . . ?
C6B C5B C7B 121.6(5) . . ?
C2C C1C C6C 118.0(5) . . ?
C2C C1C C7B 119.8(5) . . ?
C6C C1C C7B 122.3(5) . . ?
C3A C4A C5A 120.6(5) . . ?
C3A C4A H4A1 119.7 . . ?
C5A C4A H4A1 119.7 . . ?
C5D C7D C1A 111.4(4) . . ?
C5D C7D H7D1 109.3 . . ?
C1A C7D H7D1 109.3 . . ?
C5D C7D H7D2 109.3 . . ?
C1A C7D H7D2 109.3 . . ?
H7D1 C7D H7D2 108.0 . . ?
C5B C4B C3B 121.1(5) . . ?
C5B C4B H4B1 119.4 . . ?
C3B C4B H4B1 119.4 . . ?
C3A C2A C1A 119.8(5) . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C4D C5D C6D 118.2(5) . . ?
C4D C5D C7D 120.5(4) . . ?
C6D C5D C7D 121.3(5) . . ?
N1X C9X C4X 119.2(5) . . ?
N1X C9X C8X 119.2(5) . . ?
C4X C9X C8X 121.6(5) . . ?
C4C C3C C2C 120.6(5) . . ?
C4C C3C S1C 120.5(4) . . ?
C2C C3C S1C 118.9(4) . . ?
C6C C5C C4C 117.4(5) . . ?
C6C C5C C7C 123.0(5) . . ?
C4C C5C C7C 119.5(5) . . ?
C5B C7B C1C 112.4(4) . . ?
C5B C7B H7B1 109.1 . . ?
C1C C7B H7B1 109.1 . . ?
C5B C7B H7B2 109.1 . . ?
C1C C7B H7B2 109.1 . . ?
H7B1 C7B H7B2 107.8 . . ?
C2D C1D C6D 118.6(5) . . ?
C2D C1D C7C 119.7(5) . . ?
C6D C1D C7C 121.6(5) . . ?
C4A C3A C2A 121.4(5) . . ?
C4A C3A S1A 118.0(4) . . ?
C2A C3A S1A 120.4(4) . . ?
C2B C1B C6B 117.7(5) . . ?
C2B C1B C7A 121.4(5) . . ?
C6B C1B C7A 120.9(5) . . ?
C11X C10X C7X 118.6(6) . . ?
C11X C10X H10X 120.7 . . ?
C7X C10X H10X 120.7 . . ?
C1D C2D C3D 120.5(5) . . ?
C1D C2D H2D 119.8 . . ?
C3D C2D H2D 119.8 . . ?
C3C C4C C5C 121.1(5) . . ?
C3C C4C H4C1 119.4 . . ?
C5C C4C H4C1 119.4 . . ?
C8X C7X C10X 116.6(6) . . ?
C8X C7X C6X 120.3(5) . . ?
C10X C7X C6X 123.1(6) . . ?
N1X C1X C2X 120.2(6) . . ?
N1X C1X H1X 119.9 . . ?
C2X C1X H1X 119.9 . . ?
C10X C11X C12X 120.6(6) . . ?
C10X C11X H11X 119.7 . . ?
C12X C11X H11X 119.7 . . ?
O4D C6D C1D 118.0(5) . . ?
O4D C6D C5D 120.3(5) . . ?
C1D C6D C5D 121.7(5) . . ?
C2B C3B C4B 120.5(5) . . ?
C2B C3B S1B 120.8(4) . . ?
C4B C3B S1B 118.7(4) . . ?
N2X C8X C7X 124.7(5) . . ?
N2X C8X C9X 117.6(5) . . ?
C7X C8X C9X 117.7(5) . . ?
N2X C12X C11X 122.9(6) . . ?
N2X C12X H12X 118.5 . . ?
C11X C12X H12X 118.5 . . ?
C2X C3X C4X 121.5(6) . . ?
C2X C3X H3X 119.2 . . ?
C4X C3X H3X 119.2 . . ?
C5X C6X C7X 121.2(6) . . ?
C5X C6X H6X 119.4 . . ?
C7X C6X H6X 119.4 . . ?
C3X C2X C1X 119.0(6) . . ?
C3X C2X H2X 120.5 . . ?
C1X C2X H2X 120.5 . . ?
C6X C5X C4X 120.7(6) . . ?
C6X C5X H5X 119.7 . . ?
C4X C5X H5X 119.7 . . ?
C12Z N2Z C8Z 122.6(5) . . ?
C12Z N2Z H2Z1 118(4) . . ?
C8Z N2Z H2Z1 119(4) . . ?
C1Z N1Z C9Z 115.9(5) . . ?
N1Z C9Z C4Z 124.9(5) . . ?
N1Z C9Z C8Z 117.0(5) . . ?
C4Z C9Z C8Z 118.1(5) . . ?
C10Z C7Z C8Z 116.6(5) . . ?
C10Z C7Z C6Z 124.6(5) . . ?
C8Z C7Z C6Z 118.7(5) . . ?
N1Z C1Z C2Z 124.3(5) . . ?
N1Z C1Z H1Z 117.8 . . ?
C2Z C1Z H1Z 117.8 . . ?
C2Z C3Z C4Z 119.0(6) . . ?
C2Z C3Z H3Z 120.5 . . ?
C4Z C3Z H3Z 120.5 . . ?
C11Z C10Z C7Z 121.1(6) . . ?
C11Z C10Z H10Z 119.5 . . ?
C7Z C10Z H10Z 119.5 . . ?
C5Z C6Z C7Z 120.7(5) . . ?
C5Z C6Z H6Z 119.7 . . ?
C7Z C6Z H6Z 119.7 . . ?
N2Z C8Z C7Z 120.3(5) . . ?
N2Z C8Z C9Z 119.1(5) . . ?
C7Z C8Z C9Z 120.5(5) . . ?
C6Z C5Z C4Z 122.4(6) . . ?
C6Z C5Z H5Z 118.8 . . ?
C4Z C5Z H5Z 118.8 . . ?
C10Z C11Z C12Z 118.7(6) . . ?
C10Z C11Z H11Z 120.7 . . ?
C12Z C11Z H11Z 120.7 . . ?
C9Z C4Z C3Z 116.3(5) . . ?
C9Z C4Z C5Z 119.4(5) . . ?
C3Z C4Z C5Z 124.3(6) . . ?
C3Z C2Z C1Z 119.5(5) . . ?
C3Z C2Z H2Z 120.3 . . ?
C1Z C2Z H2Z 120.3 . . ?
N2Z C12Z C11Z 120.6(6) . . ?
N2Z C12Z H12Z 119.7 . . ?
C11Z C12Z H12Z 119.7 . . ?
C12Y N2Y C8Y 116.3(5) . . ?
C1Y N1Y C9Y 122.5(5) . . ?
C1Y N1Y H1Y1 116(3) . . ?
C9Y N1Y H1Y1 122(3) . . ?
N1Y C9Y C4Y 119.0(5) . . ?
N1Y C9Y C8Y 117.8(5) . . ?
C4Y C9Y C8Y 123.1(5) . . ?
C9Y C4Y C3Y 118.6(5) . . ?
C9Y C4Y C5Y 117.1(5) . . ?
C3Y C4Y C5Y 124.2(5) . . ?
N1Y C1Y C2Y 120.0(6) . . ?
N1Y C1Y H1Y 120.0 . . ?
C2Y C1Y H1Y 120.0 . . ?
N2Y C8Y C7Y 125.0(6) . . ?
N2Y C8Y C9Y 118.5(5) . . ?
C7Y C8Y C9Y 116.4(5) . . ?
C2Y C3Y C4Y 119.9(6) . . ?
C2Y C3Y H3Y 120.0 . . ?
C4Y C3Y H3Y 120.0 . . ?
C3Y C2Y C1Y 119.9(6) . . ?
C3Y C2Y H2Y 120.0 . . ?
C1Y C2Y H2Y 120.0 . . ?
C5Y C6Y C7Y 122.1(6) . . ?
C5Y C6Y H6Y 119.0 . . ?
C7Y C6Y H6Y 119.0 . . ?
N2Y C12Y C11Y 124.4(6) . . ?
N2Y C12Y H12Y 117.8 . . ?
C11Y C12Y H12Y 117.8 . . ?
C8Y C7Y C10Y 116.0(6) . . ?
C8Y C7Y C6Y 120.1(6) . . ?
C10Y C7Y C6Y 123.9(6) . . ?
C10Y C11Y C12Y 118.9(6) . . ?
C10Y C11Y H11Y 120.5 . . ?
C12Y C11Y H11Y 120.5 . . ?
C11Y C10Y C7Y 119.4(6) . . ?
C11Y C10Y H10Y 120.3 . . ?
C7Y C10Y H10Y 120.3 . . ?
C6Y C5Y C4Y 120.9(6) . . ?
C6Y C5Y H5Y 119.5 . . ?
C4Y C5Y H5Y 119.5 . . ?
H1W1 O1W H1W2 113(7) . . ?
H1W1 O1W H2W3 123(6) . . ?
H1W2 O1W H2W3 123(6) . . ?
H4W1 O4W H4W2 98(6) . . ?
H3W1 O3W H3W2 97(6) . . ?
H2W1 O2W H2W2 112(7) . . ?
H2W1 O2W H2W3 103(6) . . ?
H2W2 O2W H2W3 114(6) . . ?
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
S1D O1D 1.450(4) . ?
S1D O2D 1.451(4) . ?
S1D O3D 1.470(4) . ?
S1D C3D 1.774(5) . ?
S1A O2A 1.439(4) . ?
S1A O1A 1.450(4) . ?
S1A O3A 1.456(4) . ?
S1A C3A 1.790(5) . ?
S1B O2B 1.453(4) . ?
S1B O3B 1.463(4) . ?
S1B O1B 1.470(4) . ?
S1B C3B 1.768(6) . ?
S1C O2C 1.429(5) . ?
S1C O3C 1.444(5) . ?
S1C O1C 1.450(6) . ?
S1C C3C 1.777(6) . ?
O4B C6B 1.374(6) . ?
O4B H4B 0.8400 . ?
O4A C6A 1.391(6) . ?
O4A H4A 0.8400 . ?
O4C C6C 1.381(6) . ?
O4C H4C 0.8400 . ?
O4D C6D 1.379(6) . ?
O4D H4D 0.8400 . ?
N2X C12X 1.328(7) . ?
N2X C8X 1.353(7) . ?
C6A C1A 1.390(7) . ?
C6A C5A 1.398(8) . ?
N1X C1X 1.326(7) . ?
N1X C9X 1.357(7) . ?
N1X H1X1 0.96(6) . ?
C1A C2A 1.400(7) . ?
C1A C7D 1.527(7) . ?
C5A C4A 1.404(7) . ?
C5A C7A 1.513(7) . ?
C6C C5C 1.394(8) . ?
C6C C1C 1.409(8) . ?
C4D C5D 1.383(8) . ?
C4D C3D 1.386(8) . ?
C4D H4D1 0.9500 . ?
C7C C5C 1.520(8) . ?
C7C C1D 1.529(7) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C7A C1B 1.521(7) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C4X C9X 1.413(8) . ?
C4X C3X 1.417(9) . ?
C4X C5X 1.426(9) . ?
C6B C1B 1.407(7) . ?
C6B C5B 1.414(7) . ?
C3D C2D 1.392(7) . ?
C2B C3B 1.384(7) . ?
C2B C1B 1.390(8) . ?
C2B H2B 0.9500 . ?
C2C C3C 1.385(8) . ?
C2C C1C 1.387(7) . ?
C2C H2C 0.9500 . ?
C5B C4B 1.367(8) . ?
C5B C7B 1.512(7) . ?
C1C C7B 1.524(7) . ?
C4A C3A 1.374(8) . ?
C4A H4A1 0.9500 . ?
C7D C5D 1.522(7) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C4B C3B 1.396(7) . ?
C4B H4B1 0.9500 . ?
C2A C3A 1.391(8) . ?
C2A H2A 0.9500 . ?
C5D C6D 1.406(7) . ?
C9X C8X 1.432(8) . ?
C3C C4C 1.376(8) . ?
C5C C4C 1.398(8) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C1D C2D 1.386(8) . ?
C1D C6D 1.388(8) . ?
C10X C11X 1.359(9) . ?
C10X C7X 1.412(8) . ?
C10X H10X 0.9500 . ?
C2D H2D 0.9500 . ?
C4C H4C1 0.9500 . ?
C7X C8X 1.398(8) . ?
C7X C6X 1.439(8) . ?
C1X C2X 1.389(9) . ?
C1X H1X 0.9500 . ?
C11X C12X 1.391(9) . ?
C11X H11X 0.9500 . ?
C12X H12X 0.9500 . ?
C3X C2X 1.359(9) . ?
C3X H3X 0.9500 . ?
C6X C5X 1.352(9) . ?
C6X H6X 0.9500 . ?
C2X H2X 0.9500 . ?
C5X H5X 0.9500 . ?
N2Z C12Z 1.317(7) . ?
N2Z C8Z 1.342(7) . ?
N2Z H2Z1 0.85(6) . ?
N1Z C1Z 1.326(7) . ?
N1Z C9Z 1.353(7) . ?
C9Z C4Z 1.402(8) . ?
C9Z C8Z 1.445(8) . ?
C7Z C10Z 1.405(8) . ?
C7Z C8Z 1.411(8) . ?
C7Z C6Z 1.432(8) . ?
C1Z C2Z 1.381(8) . ?
C1Z H1Z 0.9500 . ?
C3Z C2Z 1.371(8) . ?
C3Z C4Z 1.411(8) . ?
C3Z H3Z 0.9500 . ?
C10Z C11Z 1.375(9) . ?
C10Z H10Z 0.9500 . ?
C6Z C5Z 1.322(8) . ?
C6Z H6Z 0.9500 . ?
C5Z C4Z 1.435(8) . ?
C5Z H5Z 0.9500 . ?
C11Z C12Z 1.391(9) . ?
C11Z H11Z 0.9500 . ?
C2Z H2Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
N2Y C12Y 1.318(7) . ?
N2Y C8Y 1.339(7) . ?
N1Y C1Y 1.338(7) . ?
N1Y C9Y 1.365(7) . ?
N1Y H1Y1 1.01(6) . ?
C9Y C4Y 1.398(8) . ?
C9Y C8Y 1.431(8) . ?
C4Y C3Y 1.404(8) . ?
C4Y C5Y 1.445(8) . ?
C1Y C2Y 1.378(8) . ?
C1Y H1Y 0.9500 . ?
C8Y C7Y 1.414(8) . ?
C3Y C2Y 1.376(8) . ?
C3Y H3Y 0.9500 . ?
C2Y H2Y 0.9500 . ?
C6Y C5Y 1.328(9) . ?
C6Y C7Y 1.422(9) . ?
C6Y H6Y 0.9500 . ?
C12Y C11Y 1.404(8) . ?
C12Y H12Y 0.9500 . ?
C7Y C10Y 1.414(9) . ?
C11Y C10Y 1.360(9) . ?
C11Y H11Y 0.9500 . ?
C10Y H10Y 0.9500 . ?
C5Y H5Y 0.9500 . ?
O1W H1W1 0.82(2) . ?
O1W H1W2 0.83(2) . ?
O1W H2W3 1.22(7) . ?
O4W H4W1 0.75(7) . ?
O4W H4W2 1.04(7) . ?
O3W H3W1 0.91(7) . ?
O3W H3W2 0.88(7) . ?
O2W H2W1 0.84(2) . ?
O2W H2W2 0.82(2) . ?
O2W H2W3 1.22(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4B H4B O4C 0.84 1.86 2.677(5) 165.0 .
O4A H4A O4B 0.84 2.04 2.702(5) 135.4 .
O4C H4C O4D 0.84 1.89 2.689(5) 157.2 .
O4D H4D O4A 0.84 1.93 2.705(5) 153.4 .
N1X H1X1 O3W 0.96(6) 1.86(6) 2.776(7) 159(5) 2_565
N2Z H2Z1 O3B 0.85(6) 2.03(6) 2.806(6) 153(6) 1_666
N1Y H1Y1 O4W 1.01(6) 1.69(6) 2.665(6) 160(5) .
O1W H1W1 O3D 0.82(2) 1.76(2) 2.578(6) 170(7) .
O1W H1W2 O1A 0.83(2) 1.90(4) 2.659(6) 153(7) 2_665
O4W H4W1 O2A 0.75(7) 2.00(7) 2.745(6) 170(7) 2_565
O4W H4W2 O3A 1.04(7) 1.75(7) 2.717(6) 153(5) 1_556
O3W H3W1 O4W 0.91(7) 1.89(7) 2.790(6) 169(6) .
O3W H3W2 O2B 0.88(7) 1.96(7) 2.829(6) 172(6) 2_565
O2W H2W1 O1B 0.84(2) 1.78(2) 2.616(6) 171(7) 1_656
O2W H2W2 O3C 0.82(2) 1.72(2) 2.531(7) 172(8) 2
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
O4A C6A C1A C2A 179.4(5) . . . . ?
C5A C6A C1A C2A 1.6(8) . . . . ?
O4A C6A C1A C7D -2.3(7) . . . . ?
C5A C6A C1A C7D 179.9(5) . . . . ?
C1A C6A C5A C4A -1.2(8) . . . . ?
O4A C6A C5A C4A -179.0(5) . . . . ?
C1A C6A C5A C7A -178.1(5) . . . . ?
O4A C6A C5A C7A 4.1(8) . . . . ?
C6A C5A C7A C1B 94.8(6) . . . . ?
C4A C5A C7A C1B -82.0(6) . . . . ?
C5D C4D C3D C2D 1.3(8) . . . . ?
C5D C4D C3D S1D 179.5(4) . . . . ?
O1D S1D C3D C4D 173.7(4) . . . . ?
O2D S1D C3D C4D 50.7(5) . . . . ?
O3D S1D C3D C4D -67.9(5) . . . . ?
O1D S1D C3D C2D -8.1(5) . . . . ?
O2D S1D C3D C2D -131.0(4) . . . . ?
O3D S1D C3D C2D 110.3(5) . . . . ?
O4B C6B C5B C4B -176.8(5) . . . . ?
C1B C6B C5B C4B 3.5(8) . . . . ?
O4B C6B C5B C7B 4.2(7) . . . . ?
C1B C6B C5B C7B -175.5(5) . . . . ?
C3C C2C C1C C6C 0.0(7) . . . . ?
C3C C2C C1C C7B 179.8(4) . . . . ?
O4C C6C C1C C2C 178.1(4) . . . . ?
C5C C6C C1C C2C 0.6(7) . . . . ?
O4C C6C C1C C7B -1.7(7) . . . . ?
C5C C6C C1C C7B -179.2(4) . . . . ?
C6A C5A C4A C3A -0.2(7) . . . . ?
C7A C5A C4A C3A 176.8(5) . . . . ?
C6A C1A C7D C5D -96.1(6) . . . . ?
C2A C1A C7D C5D 82.1(6) . . . . ?
C6B C5B C4B C3B -1.7(8) . . . . ?
C7B C5B C4B C3B 177.4(5) . . . . ?
C6A C1A C2A C3A -0.6(7) . . . . ?
C7D C1A C2A C3A -178.9(4) . . . . ?
C3D C4D C5D C6D -2.2(8) . . . . ?
C3D C4D C5D C7D 176.0(5) . . . . ?
C1A C7D C5D C4D -96.0(6) . . . . ?
C1A C7D C5D C6D 82.1(6) . . . . ?
C1X N1X C9X C4X -3.9(8) . . . . ?
C1X N1X C9X C8X 175.5(5) . . . . ?
C3X C4X C9X N1X 3.6(7) . . . . ?
C5X C4X C9X N1X -176.9(5) . . . . ?
C3X C4X C9X C8X -175.7(5) . . . . ?
C5X C4X C9X C8X 3.8(8) . . . . ?
C1C C2C C3C C4C -0.3(8) . . . . ?
C1C C2C C3C S1C 179.9(4) . . . . ?
O2C S1C C3C C4C -2.2(5) . . . . ?
O3C S1C C3C C4C -123.4(6) . . . . ?
O1C S1C C3C C4C 118.1(5) . . . . ?
O2C S1C C3C C2C 177.5(4) . . . . ?
O3C S1C C3C C2C 56.3(6) . . . . ?
O1C S1C C3C C2C -62.1(5) . . . . ?
O4C C6C C5C C4C -178.2(5) . . . . ?
C1C C6C C5C C4C -0.7(7) . . . . ?
O4C C6C C5C C7C 4.0(7) . . . . ?
C1C C6C C5C C7C -178.5(4) . . . . ?
C1D C7C C5C C6C 94.0(6) . . . . ?
C1D C7C C5C C4C -83.7(6) . . . . ?
C4B C5B C7B C1C -98.3(6) . . . . ?
C6B C5B C7B C1C 80.6(6) . . . . ?
C2C C1C C7B C5B 84.4(6) . . . . ?
C6C C1C C7B C5B -95.8(6) . . . . ?
C5C C7C C1D C2D 94.7(6) . . . . ?
C5C C7C C1D C6D -81.7(7) . . . . ?
C5A C4A C3A C2A 1.2(8) . . . . ?
C5A C4A C3A S1A 177.0(4) . . . . ?
C1A C2A C3A C4A -0.8(8) . . . . ?
C1A C2A C3A S1A -176.5(4) . . . . ?
O2A S1A C3A C4A 53.2(5) . . . . ?
O1A S1A C3A C4A 173.5(4) . . . . ?
O3A S1A C3A C4A -66.5(5) . . . . ?
O2A S1A C3A C2A -131.0(4) . . . . ?
O1A S1A C3A C2A -10.6(5) . . . . ?
O3A S1A C3A C2A 109.3(5) . . . . ?
C3B C2B C1B C6B 0.3(8) . . . . ?
C3B C2B C1B C7A -177.9(5) . . . . ?
O4B C6B C1B C2B 177.5(5) . . . . ?
C5B C6B C1B C2B -2.8(8) . . . . ?
O4B C6B C1B C7A -4.3(7) . . . . ?
C5B C6B C1B C7A 175.4(5) . . . . ?
C5A C7A C1B C2B 97.6(6) . . . . ?
C5A C7A C1B C6B -80.5(6) . . . . ?
C6D C1D C2D C3D -0.9(8) . . . . ?
C7C C1D C2D C3D -177.3(5) . . . . ?
C4D C3D C2D C1D 0.3(8) . . . . ?
S1D C3D C2D C1D -177.9(4) . . . . ?
C2C C3C C4C C5C 0.2(8) . . . . ?
S1C C3C C4C C5C 179.9(4) . . . . ?
C6C C5C C4C C3C 0.3(8) . . . . ?
C7C C5C C4C C3C 178.2(5) . . . . ?
C11X C10X C7X C8X 1.1(8) . . . . ?
C11X C10X C7X C6X 178.9(6) . . . . ?
C9X N1X C1X C2X 1.0(8) . . . . ?
C7X C10X C11X C12X -1.0(9) . . . . ?
C2D C1D C6D O4D 178.4(5) . . . . ?
C7C C1D C6D O4D -5.2(8) . . . . ?
C2D C1D C6D C5D -0.1(8) . . . . ?
C7C C1D C6D C5D 176.3(5) . . . . ?
C4D C5D C6D O4D -176.8(5) . . . . ?
C7D C5D C6D O4D 5.0(8) . . . . ?
C4D C5D C6D C1D 1.6(8) . . . . ?
C7D C5D C6D C1D -176.6(5) . . . . ?
C1B C2B C3B C4B 1.4(8) . . . . ?
C1B C2B C3B S1B -177.4(4) . . . . ?
C5B C4B C3B C2B -0.7(8) . . . . ?
C5B C4B C3B S1B 178.1(4) . . . . ?
O2B S1B C3B C2B -116.1(4) . . . . ?
O3B S1B C3B C2B 124.2(4) . . . . ?
O1B S1B C3B C2B 4.4(5) . . . . ?
O2B S1B C3B C4B 65.0(5) . . . . ?
O3B S1B C3B C4B -54.6(5) . . . . ?
O1B S1B C3B C4B -174.5(4) . . . . ?
C12X N2X C8X C7X -0.8(8) . . . . ?
C12X N2X C8X C9X -179.6(5) . . . . ?
C10X C7X C8X N2X -0.3(8) . . . . ?
C6X C7X C8X N2X -178.1(5) . . . . ?
C10X C7X C8X C9X 178.6(5) . . . . ?
C6X C7X C8X C9X 0.7(8) . . . . ?
N1X C9X C8X N2X -3.3(8) . . . . ?
C4X C9X C8X N2X 176.0(5) . . . . ?
N1X C9X C8X C7X 177.7(5) . . . . ?
C4X C9X C8X C7X -2.9(8) . . . . ?
C8X N2X C12X C11X 0.9(9) . . . . ?
C10X C11X C12X N2X 0.0(10) . . . . ?
C9X C4X C3X C2X -0.6(8) . . . . ?
C5X C4X C3X C2X 179.9(5) . . . . ?
C8X C7X C6X C5X 0.5(9) . . . . ?
C10X C7X C6X C5X -177.2(6) . . . . ?
C4X C3X C2X C1X -2.2(9) . . . . ?
N1X C1X C2X C3X 2.1(8) . . . . ?
C7X C6X C5X C4X 0.4(9) . . . . ?
C9X C4X C5X C6X -2.4(8) . . . . ?
C3X C4X C5X C6X 177.0(6) . . . . ?
C1Z N1Z C9Z C4Z 1.0(8) . . . . ?
C1Z N1Z C9Z C8Z 178.3(5) . . . . ?
C9Z N1Z C1Z C2Z 1.2(9) . . . . ?
C8Z C7Z C10Z C11Z 2.9(9) . . . . ?
C6Z C7Z C10Z C11Z -177.4(6) . . . . ?
C10Z C7Z C6Z C5Z -177.7(6) . . . . ?
C8Z C7Z C6Z C5Z 2.0(9) . . . . ?
C12Z N2Z C8Z C7Z 0.1(9) . . . . ?
C12Z N2Z C8Z C9Z -177.6(5) . . . . ?
C10Z C7Z C8Z N2Z -2.4(8) . . . . ?
C6Z C7Z C8Z N2Z 178.0(5) . . . . ?
C10Z C7Z C8Z C9Z 175.3(5) . . . . ?
C6Z C7Z C8Z C9Z -4.4(8) . . . . ?
N1Z C9Z C8Z N2Z 3.0(8) . . . . ?
C4Z C9Z C8Z N2Z -179.4(5) . . . . ?
N1Z C9Z C8Z C7Z -174.6(5) . . . . ?
C4Z C9Z C8Z C7Z 2.9(8) . . . . ?
C7Z C6Z C5Z C4Z 2.0(9) . . . . ?
C7Z C10Z C11Z C12Z -1.3(10) . . . . ?
N1Z C9Z C4Z C3Z -2.5(9) . . . . ?
C8Z C9Z C4Z C3Z -179.9(5) . . . . ?
N1Z C9Z C4Z C5Z 178.3(5) . . . . ?
C8Z C9Z C4Z C5Z 1.0(8) . . . . ?
C2Z C3Z C4Z C9Z 2.0(9) . . . . ?
C2Z C3Z C4Z C5Z -178.9(6) . . . . ?
C6Z C5Z C4Z C9Z -3.5(9) . . . . ?
C6Z C5Z C4Z C3Z 177.4(6) . . . . ?
C4Z C3Z C2Z C1Z -0.1(10) . . . . ?
N1Z C1Z C2Z C3Z -1.6(10) . . . . ?
C8Z N2Z C12Z C11Z 1.7(10) . . . . ?
C10Z C11Z C12Z N2Z -1.1(10) . . . . ?
C1Y N1Y C9Y C4Y 0.4(7) . . . . ?
C1Y N1Y C9Y C8Y -178.3(5) . . . . ?
N1Y C9Y C4Y C3Y 0.5(7) . . . . ?
C8Y C9Y C4Y C3Y 179.1(5) . . . . ?
N1Y C9Y C4Y C5Y -176.5(5) . . . . ?
C8Y C9Y C4Y C5Y 2.1(8) . . . . ?
C9Y N1Y C1Y C2Y -1.3(8) . . . . ?
C12Y N2Y C8Y C7Y 0.8(8) . . . . ?
C12Y N2Y C8Y C9Y 179.5(5) . . . . ?
N1Y C9Y C8Y N2Y -4.5(7) . . . . ?
C4Y C9Y C8Y N2Y 176.9(5) . . . . ?
N1Y C9Y C8Y C7Y 174.4(5) . . . . ?
C4Y C9Y C8Y C7Y -4.3(8) . . . . ?
C9Y C4Y C3Y C2Y -0.5(8) . . . . ?
C5Y C4Y C3Y C2Y 176.3(5) . . . . ?
C4Y C3Y C2Y C1Y -0.4(8) . . . . ?
N1Y C1Y C2Y C3Y 1.3(8) . . . . ?
C8Y N2Y C12Y C11Y -0.5(8) . . . . ?
N2Y C8Y C7Y C10Y 0.5(8) . . . . ?
C9Y C8Y C7Y C10Y -178.3(5) . . . . ?
N2Y C8Y C7Y C6Y -178.8(5) . . . . ?
C9Y C8Y C7Y C6Y 2.4(8) . . . . ?
C5Y C6Y C7Y C8Y 1.5(8) . . . . ?
C5Y C6Y C7Y C10Y -177.7(5) . . . . ?
N2Y C12Y C11Y C10Y -1.2(9) . . . . ?
C12Y C11Y C10Y C7Y 2.4(8) . . . . ?
C8Y C7Y C10Y C11Y -2.1(7) . . . . ?
C6Y C7Y C10Y C11Y 177.1(5) . . . . ?
C7Y C6Y C5Y C4Y -3.9(8) . . . . ?
C9Y C4Y C5Y C6Y 2.0(8) . . . . ?
C3Y C4Y C5Y C6Y -174.8(5) . . . . ?
