#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:03:12 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/69/7226970.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_7226970
loop_
_publ_author_name
'Leśniewska, Barbara'
'Coleman, Anthony W.'
'Tauran, Yannick'
'Perret, Florent'
'Suwińska, Kinga'
_publ_section_title
;
 Pseudopolymorphs -- a variety of self-organization of
 para-sulphonato-calix[8]arene and phenanthroline in the solid state
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8858
_journal_paper_doi               10.1039/C6CE01753C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C56 H38 O32 S8 10-, 10(C12 H9 N2 +), 2C2 H6 O, 21H2 O'
_chemical_formula_sum            'C180 H182 N20 O55 S8'
_chemical_formula_weight         3761.94
_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
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.010(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.8241(9)
_cell_length_b                   11.9401(2)
_cell_length_c                   41.747(1)
_cell_measurement_reflns_used    16084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8909
_cell_measurement_theta_min      4.3739
_cell_volume                     17189.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            56227
_diffrn_reflns_theta_full        72.04
_diffrn_reflns_theta_max         72.04
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7880.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1416
_refine_ls_number_reflns         16682
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1372
_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)+(0.1059P)²+393.8499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3708
_refine_ls_wR_factor_ref         0.3747
_reflns_number_gt                14084
_reflns_number_total             16917
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6ce01753c2.cif
_cod_data_source_block           phen_sc8_
_cod_depositor_comments
'Adding full bibliography for 7226969--7226971.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7226970
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1158(2) 0.9150(7) 0.43496(18) 0.0306(16) Uani 1 1 d . . .
C1B C 0.1816(2) 0.8474(6) 0.53488(18) 0.0275(15) Uani 1 1 d . . .
C1C C 0.2309(2) 0.6851(6) 0.63664(18) 0.0320(16) Uani 1 1 d . . .
C1D C 0.3596(2) 0.7451(7) 0.65991(19) 0.0346(17) Uani 1 1 d . . .
C2A C 0.1097(2) 1.0313(7) 0.43558(18) 0.0308(16) Uani 1 1 d . A .
H2A H 0.0893 1.0645 0.4212 0.037 Uiso 1 1 calc R . .
C2B C 0.1464(2) 0.8893(6) 0.54208(18) 0.0294(16) Uani 1 1 d . . .
H2B H 0.1320 0.9397 0.5274 0.035 Uiso 1 1 calc R . .
C2C C 0.2164(2) 0.6708(6) 0.66572(18) 0.0300(16) Uani 1 1 d . . .
H2C H 0.1919 0.6356 0.6659 0.036 Uiso 1 1 calc R . .
C2D C 0.3783(2) 0.6758(7) 0.68400(19) 0.0334(17) Uani 1 1 d . C .
H2D H 0.3716 0.6801 0.7053 0.040 Uiso 1 1 calc R . .
C3A C 0.1339(2) 1.0978(7) 0.45757(18) 0.0319(16) Uani 1 1 d . . .
C3B C 0.1321(2) 0.8589(7) 0.57020(19) 0.0332(17) Uani 1 1 d . B .
C3C C 0.2375(2) 0.7080(6) 0.69455(17) 0.0283(15) Uani 1 1 d . . .
C3D C 0.4065(2) 0.6005(7) 0.67744(19) 0.0354(17) Uani 1 1 d . . .
C4A C 0.1627(2) 1.0476(7) 0.47943(18) 0.0328(17) Uani 1 1 d . A .
H4A H 0.1786 1.0933 0.4945 0.039 Uiso 1 1 calc R . .
C4B C 0.1520(2) 0.7802(6) 0.59095(18) 0.0310(16) Uani 1 1 d . . .
H4B H 0.1417 0.7572 0.6098 0.037 Uiso 1 1 calc R . .
C4C C 0.2733(2) 0.7572(6) 0.69438(18) 0.0317(16) Uani 1 1 d . . .
H4C H 0.2877 0.7811 0.7142 0.038 Uiso 1 1 calc R . .
C4D C 0.4175(2) 0.5973(7) 0.64643(19) 0.0337(17) Uani 1 1 d . C .
H4D H 0.4376 0.5482 0.6422 0.040 Uiso 1 1 calc R . .
C5A C 0.1687(2) 0.9341(7) 0.47969(17) 0.0288(15) Uani 1 1 d . . .
C5B C 0.1874(2) 0.7346(7) 0.58414(17) 0.0327(17) Uani 1 1 d . . .
C5C C 0.2888(2) 0.7723(6) 0.66575(18) 0.0304(16) Uani 1 1 d . . .
C5D C 0.3994(2) 0.6647(7) 0.62198(19) 0.0323(17) Uani 1 1 d . . .
C6A C 0.1456(2) 0.8682(6) 0.45656(18) 0.0298(16) Uani 1 1 d . A .
C6B C 0.2024(2) 0.7736(6) 0.55678(18) 0.0285(15) Uani 1 1 d . . .
C6C C 0.2673(2) 0.7337(6) 0.63664(18) 0.0279(15) Uani 1 1 d . . .
C6D C 0.3695(2) 0.7373(6) 0.62828(18) 0.0299(16) Uani 1 1 d . C .
C7A C 0.1987(2) 0.8822(6) 0.50474(18) 0.0288(15) Uani 1 1 d . A .
H7A1 H 0.2199 0.9367 0.5109 0.035 Uiso 1 1 calc R . .
H7A2 H 0.2100 0.8157 0.4954 0.035 Uiso 1 1 calc R . .
C7B C 0.2073(2) 0.6430(7) 0.60551(17) 0.0308(16) Uani 1 1 d . . .
H7B1 H 0.2247 0.6006 0.5930 0.037 Uiso 1 1 calc R . .
H7B2 H 0.1873 0.5903 0.6112 0.037 Uiso 1 1 calc R . .
C7C C 0.3290(2) 0.8258(6) 0.66672(19) 0.0314(16) Uani 1 1 d . . .
H7C1 H 0.3273 0.8871 0.6506 0.038 Uiso 1 1 calc R . .
H7C2 H 0.3367 0.8593 0.6884 0.038 Uiso 1 1 calc R . .
C7D C 0.4110(2) 0.6583(7) 0.58831(19) 0.0327(17) Uani 1 1 d . . .
H7D1 H 0.4377 0.6285 0.5899 0.039 Uiso 1 1 calc R . .
H7D2 H 0.4111 0.7350 0.5793 0.039 Uiso 1 1 calc R . .
O4A O 0.15261(16) 0.7563(4) 0.45680(13) 0.0328(12) Uani 1 1 d . . .
H4A1 H 0.1483 0.7314 0.4378 0.049 Uiso 1 1 calc R A .
O4B O 0.23722(15) 0.7371(5) 0.54950(13) 0.0363(13) Uani 1 1 d . . .
H4B1 H 0.2526 0.7279 0.5667 0.054 Uiso 1 1 calc R . .
O4C O 0.28082(16) 0.7465(5) 0.60781(12) 0.0335(12) Uani 1 1 d . . .
H4C1 H 0.3035 0.7717 0.6110 0.050 Uiso 1 1 calc R . .
O4D O 0.34919(15) 0.7964(4) 0.60451(13) 0.0322(12) Uani 1 1 d . . .
S1A1 S 0.13022(16) 1.2454(4) 0.45981(12) 0.0271(15) Uani 0.74(3) 1 d P A 1
O1A1 O 0.1131(6) 1.2631(19) 0.4884(4) 0.066(7) Uani 0.74(3) 1 d P A 1
O2A1 O 0.1699(4) 1.2875(7) 0.4620(3) 0.039(3) Uani 0.74(3) 1 d P A 1
O3A1 O 0.1058(3) 1.2812(9) 0.4307(2) 0.036(3) Uani 0.74(3) 1 d P A 1
S1A2 S 0.1176(14) 1.240(2) 0.4578(5) 0.093(9) Uani 0.26(3) 1 d PD A 2
O1A2 O 0.1127(7) 1.272(3) 0.4903(5) 0.003(6) Uiso 0.26(3) 1 d PD A 2
O2A2 O 0.1528(18) 1.300(3) 0.4514(11) 0.071(12) Uani 0.26(3) 1 d PDU A 2
O3A2 O 0.084(2) 1.259(5) 0.4346(11) 0.14(3) Uani 0.26(3) 1 d PD A 2
S1B S 0.08910(6) 0.92463(18) 0.57907(5) 0.0379(5) Uani 1 1 d D . .
O1B1 O 0.06759(17) 0.8441(5) 0.59492(16) 0.0353(17) Uani 0.896(12) 1 d P B 1
O2B1 O 0.1015(2) 1.0198(5) 0.5990(2) 0.046(2) Uani 0.896(12) 1 d PD B 1
O3B1 O 0.0685(2) 0.9605(7) 0.54796(17) 0.050(2) Uani 0.896(12) 1 d P B 1
O1B2 O 0.098(2) 1.039(2) 0.573(2) 0.06(2) Uani 0.104(12) 1 d PDU B 2
O2B2 O 0.100(4) 0.881(11) 0.6112(14) 0.14(5) Uiso 0.104(12) 1 d PD B 2
O3B2 O 0.0582(15) 0.849(5) 0.5674(17) 0.06(2) Uani 0.104(12) 1 d PDU B 2
S1C S 0.21687(5) 0.70054(16) 0.73089(4) 0.0307(4) Uani 1 1 d D . .
O1C O 0.23961(15) 0.7759(5) 0.75326(13) 0.0369(13) Uani 1 1 d D . .
O2C O 0.17690(15) 0.7388(5) 0.72262(13) 0.0366(13) Uani 1 1 d D . .
O3C O 0.21899(18) 0.5848(5) 0.74186(14) 0.0417(14) Uani 1 1 d D . .
S1D1 S 0.42914(12) 0.5064(4) 0.70739(12) 0.0330(11) Uani 0.782(14) 1 d P C 1
O1D1 O 0.4518(2) 0.5699(7) 0.73222(18) 0.042(2) Uani 0.782(14) 1 d P C 1
O2D1 O 0.3976(5) 0.4525(14) 0.7190(5) 0.090(6) Uani 0.782(14) 1 d P C 1
O3D1 O 0.4528(2) 0.4272(7) 0.69118(19) 0.044(2) Uani 0.782(14) 1 d P C 1
S1D2 S 0.4232(9) 0.529(2) 0.7132(7) 0.111(14) Uani 0.218(14) 1 d PD C 2
O3D2 O 0.4241(10) 0.602(2) 0.7405(7) 0.059(11) Uani 0.218(14) 1 d PD C 2
O1D2 O 0.3979(8) 0.434(2) 0.7190(6) 0.007(5) Uiso 0.218(14) 1 d PD C 2
O2D2 O 0.4620(10) 0.504(4) 0.7068(10) 0.090(15) Uani 0.218(14) 1 d PDU C 2
C1X C 0.1424(3) 0.7229(7) 0.8075(2) 0.0412(19) Uani 1 1 d . . .
H1X H 0.1287 0.7476 0.7875 0.049 Uiso 1 1 calc R . .
C2X C 0.1278(3) 0.7515(8) 0.8359(2) 0.046(2) Uani 1 1 d . . .
H2X H 0.1050 0.7962 0.8349 0.055 Uiso 1 1 calc R . .
C3X C 0.1458(2) 0.7159(7) 0.8647(2) 0.040(2) Uani 1 1 d . . .
H3X H 0.1358 0.7343 0.8841 0.048 Uiso 1 1 calc R . .
C4X C 0.1801(3) 0.6503(7) 0.8658(2) 0.0372(18) Uani 1 1 d . . .
C5X C 0.1925(2) 0.6305(6) 0.83566(19) 0.0301(16) Uani 1 1 d . . .
C6X C 0.2744(3) 0.4942(7) 0.8053(2) 0.0407(19) Uani 1 1 d . . .
H6X H 0.2825 0.4820 0.7848 0.049 Uiso 1 1 calc R . .
C7X C 0.2971(2) 0.4559(7) 0.8332(2) 0.0399(19) Uani 1 1 d . . .
H7X H 0.3211 0.4193 0.8320 0.048 Uiso 1 1 calc R . .
C8X C 0.2843(3) 0.4722(7) 0.8627(2) 0.041(2) Uani 1 1 d . . .
H8X H 0.2994 0.4454 0.8819 0.050 Uiso 1 1 calc R . .
C9X C 0.2488(2) 0.5283(7) 0.8646(2) 0.0356(18) Uani 1 1 d . . .
C10X C 0.2283(3) 0.5679(7) 0.83590(19) 0.0348(18) Uani 1 1 d . . .
C11X C 0.2016(3) 0.6077(8) 0.8950(2) 0.044(2) Uani 1 1 d . . .
H11X H 0.1925 0.6214 0.9150 0.053 Uiso 1 1 calc R . .
C12X C 0.2349(3) 0.5481(8) 0.8948(2) 0.041(2) Uani 1 1 d . . .
H12X H 0.2487 0.5201 0.9144 0.049 Uiso 1 1 calc R . .
N1X N 0.1743(2) 0.6633(6) 0.80680(16) 0.0378(16) Uani 1 1 d . . .
N2X N 0.24172(19) 0.5472(5) 0.80728(16) 0.0330(14) Uani 1 1 d . . .
H2X1 H 0.2278 0.5705 0.7893 0.040 Uiso 1 1 calc R . .
N1Y N 0.0021(3) 0.5889(8) 0.7109(3) 0.039(2) Uani 0.794(13) 1 d PU D 1
N2Y N 0.0798(3) 0.5585(8) 0.7276(4) 0.0333(19) Uani 0.794(13) 1 d PU D 1
H2YN H 0.0694 0.6258 0.7268 0.040 Uiso 0.794(13) 1 calc PR D 1
C1Y C -0.0357(4) 0.6011(11) 0.7026(3) 0.045(2) Uani 0.794(13) 1 d PU D 1
H1Y H -0.0460 0.6750 0.7015 0.054 Uiso 0.794(13) 1 calc PR D 1
C2Y C -0.0617(3) 0.5117(12) 0.6952(3) 0.047(3) Uani 0.794(13) 1 d PU D 1
H2Y H -0.0886 0.5254 0.6896 0.056 Uiso 0.794(13) 1 calc PR D 1
C3Y C -0.0474(3) 0.4029(11) 0.6962(3) 0.043(2) Uani 0.794(13) 1 d PU D 1
H3Y H -0.0642 0.3411 0.6908 0.052 Uiso 0.794(13) 1 calc PR D 1
C4Y C -0.0073(3) 0.3865(10) 0.7056(3) 0.035(2) Uani 0.794(13) 1 d PU D 1
C5Y C 0.0155(3) 0.4833(9) 0.7123(3) 0.0323(19) Uani 0.794(13) 1 d PU D 1
C6Y C 0.1179(3) 0.5484(11) 0.7351(5) 0.038(2) Uani 0.794(13) 1 d PU D 1
H6Y H 0.1333 0.6139 0.7390 0.045 Uiso 0.794(13) 1 calc PR D 1
C7Y C 0.1359(3) 0.4446(11) 0.7373(4) 0.039(2) Uani 0.794(13) 1 d PU D 1
H7Y H 0.1632 0.4381 0.7428 0.047 Uiso 0.794(13) 1 calc PR D 1
C8Y C 0.1132(4) 0.3528(11) 0.7313(3) 0.041(2) Uani 0.794(13) 1 d PU D 1
H8Y H 0.1251 0.2810 0.7330 0.049 Uiso 0.794(13) 1 calc PR D 1
C9Y C 0.0730(3) 0.3592(10) 0.7228(3) 0.035(2) Uani 0.794(13) 1 d PU D 1
C10Y C 0.0560(3) 0.4671(9) 0.7209(3) 0.0330(19) Uani 0.794(13) 1 d PU D 1
C11Y C 0.0099(3) 0.2780(9) 0.7075(3) 0.041(2) Uani 0.794(13) 1 d PU D 1
H11Y H -0.0060 0.2139 0.7025 0.050 Uiso 0.794(13) 1 calc PR D 1
C12Y C 0.0485(3) 0.2647(9) 0.7162(3) 0.040(2) Uani 0.794(13) 1 d PU D 1
H12Y H 0.0592 0.1915 0.7180 0.048 Uiso 0.794(13) 1 calc PR D 1
N1W N -0.0158(8) 0.406(2) 0.7024(7) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C1W C -0.0549(8) 0.426(3) 0.6918(8) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H1W H -0.0716 0.3646 0.6851 0.056 Uiso 0.206(13) 1 calc PR D 2
C2W C -0.0695(7) 0.534(3) 0.6909(9) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H2W H -0.0962 0.5472 0.6837 0.056 Uiso 0.206(13) 1 calc PR D 2
C3W C -0.0451(8) 0.623(3) 0.7007(9) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H3W H -0.0550 0.6975 0.7002 0.056 Uiso 0.206(13) 1 calc PR D 2
C4W C -0.0060(7) 0.604(2) 0.7114(8) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C5W C 0.0086(7) 0.496(2) 0.7122(7) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
N2W N 0.0622(8) 0.368(2) 0.7236(9) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H2W1 H 0.0463 0.3113 0.7193 0.056 Uiso 0.206(13) 1 calc PR D 2
C6W C 0.1017(9) 0.349(3) 0.7322(12) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H6W H 0.1115 0.2751 0.7334 0.056 Uiso 0.206(13) 1 calc PR D 2
C7W C 0.1268(7) 0.439(3) 0.7390(16) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H7W H 0.1538 0.4266 0.7449 0.056 Uiso 0.206(13) 1 calc PR D 2
C8W C 0.1124(7) 0.548(3) 0.7373(19) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H8W H 0.1296 0.6097 0.7420 0.056 Uiso 0.206(13) 1 calc PR D 2
C9W C 0.0730(8) 0.567(2) 0.729(2) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C10W C 0.0478(7) 0.477(2) 0.7219(15) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C11W C 0.0189(9) 0.694(2) 0.7191(10) 0.046(3) Uani 0.206(13) 1 d PDU D 2
H11W H 0.0091 0.7686 0.7179 0.056 Uiso 0.206(13) 1 calc PR D 2
C12W C 0.0582(8) 0.675(2) 0.7287(10) 0.046(3) Uani 0.206(13) 1 d PDU D 2
H12W H 0.0750 0.7364 0.7352 0.056 Uiso 0.206(13) 1 calc PR D 2
C1Z C 0.1729(3) 0.1961(7) 0.5934(2) 0.0398(19) Uani 1 1 d . . .
H1Z H 0.1529 0.1522 0.6005 0.048 Uiso 1 1 calc R . .
C2Z C 0.1763(3) 0.1979(7) 0.5601(2) 0.042(2) Uani 1 1 d . . .
H2Z H 0.1588 0.1558 0.5453 0.050 Uiso 1 1 calc R . .
C3Z C 0.2047(2) 0.2601(7) 0.5492(2) 0.0389(19) Uani 1 1 d . . .
H3Z H 0.2070 0.2625 0.5268 0.047 Uiso 1 1 calc R . .
C4Z C 0.2306(3) 0.3208(7) 0.5717(2) 0.0364(18) Uani 1 1 d . . .
C5Z C 0.2248(2) 0.3145(6) 0.6045(2) 0.0319(16) Uani 1 1 d . . .
C6Z C 0.2707(2) 0.4207(7) 0.6828(2) 0.0369(18) Uani 1 1 d . . .
H6Z H 0.2666 0.4152 0.7047 0.044 Uiso 1 1 calc R . .
C7Z C 0.3019(2) 0.4818(7) 0.6747(2) 0.0382(19) Uani 1 1 d . . .
H7Z H 0.3190 0.5186 0.6911 0.046 Uiso 1 1 calc R . .
C8Z C 0.3077(2) 0.4886(6) 0.6434(2) 0.0338(17) Uani 1 1 d . . .
H8Z H 0.3293 0.5295 0.6379 0.041 Uiso 1 1 calc R . .
C9Z C 0.2818(2) 0.4347(6) 0.6187(2) 0.0314(16) Uani 1 1 d . . .
C10Z C 0.2508(2) 0.3746(6) 0.62816(19) 0.0292(15) Uani 1 1 d . . .
C11Z C 0.2621(3) 0.3863(7) 0.5625(2) 0.0397(19) Uani 1 1 d . . .
H11Z H 0.2654 0.3919 0.5404 0.048 Uiso 1 1 calc R . .
C12Z C 0.2865(2) 0.4390(7) 0.5850(2) 0.0374(18) Uani 1 1 d . . .
H12Z H 0.3074 0.4804 0.5786 0.045 Uiso 1 1 calc R . .
N1Z N 0.19655(19) 0.2534(6) 0.61543(17) 0.0344(15) Uani 1 1 d . . .
N2Z N 0.24656(19) 0.3698(5) 0.65966(16) 0.0331(14) Uani 1 1 d . . .
H2Z1 H 0.2270 0.3313 0.6653 0.040 Uiso 1 1 calc R . .
C1V C 0.0232(3) 0.7498(8) 0.6468(2) 0.045(2) Uani 1 1 d . . .
H1V H 0.0330 0.8213 0.6538 0.055 Uiso 1 1 calc R . .
C2V C -0.0164(3) 0.7387(8) 0.6356(2) 0.047(2) Uani 1 1 d . . .
H2V H -0.0334 0.8013 0.6346 0.057 Uiso 1 1 calc R . .
C3V C -0.0300(3) 0.6324(8) 0.6260(2) 0.044(2) Uani 1 1 d . . .
H3V H -0.0567 0.6218 0.6182 0.053 Uiso 1 1 calc R . .
C4V C -0.0043(2) 0.5405(8) 0.62774(19) 0.0360(18) Uani 1 1 d . . .
C5V C 0.0350(2) 0.5594(7) 0.63897(19) 0.0337(17) Uani 1 1 d . . .
C6V C 0.1247(3) 0.4083(9) 0.6544(2) 0.046(2) Uani 1 1 d . . .
H6V H 0.1511 0.4224 0.6626 0.055 Uiso 1 1 calc R . .
C7V C 0.1147(3) 0.3010(9) 0.6453(2) 0.050(2) Uani 1 1 d . . .
H7V H 0.1338 0.2436 0.6470 0.060 Uiso 1 1 calc R . .
C8V C 0.0772(3) 0.2773(9) 0.6338(2) 0.049(2) Uani 1 1 d . . .
H8V H 0.0698 0.2031 0.6274 0.059 Uiso 1 1 calc R . .
C9V C 0.0494(3) 0.3627(8) 0.6315(2) 0.0398(19) Uani 1 1 d . . .
C10V C 0.0627(2) 0.4701(8) 0.64116(19) 0.0380(19) Uani 1 1 d . . .
C11V C -0.0164(3) 0.4294(8) 0.6183(2) 0.0408(19) Uani 1 1 d . . .
H11V H -0.0429 0.4152 0.6106 0.049 Uiso 1 1 calc R . .
C12V C 0.0090(3) 0.3456(8) 0.6202(2) 0.042(2) Uani 1 1 d . . .
H12V H 0.0001 0.2725 0.6140 0.051 Uiso 1 1 calc R . .
N1V N 0.0475(2) 0.6646(6) 0.64792(18) 0.0406(16) Uani 1 1 d . . .
H1V1 H 0.0723 0.6759 0.6546 0.049 Uiso 1 1 calc R . .
N2V N 0.1004(2) 0.4942(7) 0.65260(17) 0.0436(18) Uani 1 1 d . . .
C1U C 0.4589(3) 0.7360(9) 0.5106(2) 0.051(2) Uani 1 1 d . . .
H1U H 0.4579 0.6613 0.5027 0.062 Uiso 1 1 calc R . .
C2U C 0.4255(3) 0.7953(9) 0.5105(2) 0.049(2) Uani 1 1 d . . .
H2U H 0.4013 0.7608 0.5031 0.059 Uiso 1 1 calc R . .
C3U C 0.4265(3) 0.9067(10) 0.5210(2) 0.054(3) Uani 1 1 d . . .
H3U H 0.4030 0.9477 0.5207 0.065 Uiso 1 1 calc R . .
C4U C 0.4620(2) 0.9575(9) 0.5321(2) 0.044(2) Uani 1 1 d . . .
C5U C 0.4961(3) 0.8896(8) 0.5323(2) 0.043(2) Uani 1 1 d . . .
C6U C 0.5989(3) 0.9109(8) 0.5538(2) 0.050(2) Uani 1 1 d . . .
H6U H 0.6211 0.8652 0.5536 0.060 Uiso 1 1 calc R . .
C7U C 0.6042(3) 1.0210(9) 0.5650(2) 0.050(2) Uani 1 1 d . . .
H7U H 0.6295 1.0487 0.5723 0.060 Uiso 1 1 calc R . .
C8U C 0.5724(3) 1.0881(8) 0.5653(2) 0.047(2) Uani 1 1 d . . .
H8U H 0.5754 1.1628 0.5732 0.056 Uiso 1 1 calc R . .
C9U C 0.5361(3) 1.0468(8) 0.5542(2) 0.042(2) Uani 1 1 d . . .
C10U C 0.5332(2) 0.9347(8) 0.54399(19) 0.0396(19) Uani 1 1 d . . .
C11U C 0.4675(3) 1.0692(9) 0.5425(2) 0.050(2) Uani 1 1 d . . .
H11U H 0.4452 1.1157 0.5420 0.061 Uiso 1 1 calc R . .
C12U C 0.5020(3) 1.1135(9) 0.5530(2) 0.052(2) Uani 1 1 d . . .
H12U H 0.5039 1.1896 0.5596 0.063 Uiso 1 1 calc R . .
N1U N 0.4931(2) 0.7821(7) 0.52183(18) 0.0464(18) Uani 1 1 d . . .
H1U1 H 0.5143 0.7415 0.5224 0.056 Uiso 1 1 calc R . .
N2U N 0.5644(2) 0.8670(7) 0.54352(18) 0.0452(18) Uani 1 1 d . . .
O1S O 0.2257(2) 1.4411(7) 0.47839(19) 0.0614(19) Uani 1 1 d . . .
H1S H 0.2136 1.3813 0.4806 0.092 Uiso 1 1 calc R . .
C1S C 0.1995(3) 1.5359(8) 0.4793(3) 0.050(2) Uani 1 1 d . . .
H1S1 H 0.1798 1.5345 0.4598 0.060 Uiso 1 1 calc R . .
H1S2 H 0.2145 1.6064 0.4790 0.060 Uiso 1 1 calc R . .
C2S C 0.1795(3) 1.5343(9) 0.5088(3) 0.060(3) Uani 1 1 d . . .
H2S1 H 0.1618 1.4702 0.5077 0.090 Uiso 1 1 calc R . .
H2S2 H 0.1647 1.6038 0.5098 0.090 Uiso 1 1 calc R . .
H2S3 H 0.1988 1.5279 0.5281 0.090 Uiso 1 1 calc R . .
O1W O 0.19907(17) 0.2752(5) 0.69804(15) 0.0428(14) Uani 1 1 d . . .
O2W O 0.14494(18) 0.1195(5) 0.70672(16) 0.0461(15) Uani 1 1 d . . .
O3W O 0.11694(19) 0.7657(6) 0.66878(16) 0.0492(16) Uani 1 1 d . . .
O4W O 0.0522(2) 1.1419(6) 0.50616(17) 0.0543(17) Uani 1 1 d . . .
O5W O 0.3354(2) 0.4520(6) 0.74989(16) 0.0520(16) Uani 1 1 d . . .
O6W O 0.39282(19) 0.9887(6) 0.5920(2) 0.061(2) Uani 1 1 d . . .
O7W O -0.0019(3) 0.9794(13) 0.6067(3) 0.101(5) Uani 0.80 1 d P E 1
O8W O 0.5311(3) 0.4715(10) 0.7047(3) 0.056(3) Uani 0.60 1 d P F 1
O9W O -0.0139(2) 1.0025(8) 0.5413(2) 0.052(2) Uani 0.80 1 d P G 1
O10W O 0.0961(3) 0.9902(6) 0.6646(2) 0.041(2) Uani 0.70 1 d P H 1
O12W O 0.0000 0.856(2) 0.7500 0.079(9) Uani 0.40 2 d SP I 1
O13W O 0.0694(3) 0.7799(8) 0.7321(2) 0.058(3) Uani 0.70 1 d P J 1
O14W O 0.0222(15) 0.170(3) 0.7139(10) 0.076(12) Uani 0.20 1 d P K 2
O15W O 0.5250(6) 0.5400(19) 0.6621(5) 0.047(5) Uani 0.30 1 d P L 2
O16W O -0.0118(11) 0.916(4) 0.5575(10) 0.066(10) Uani 0.20 1 d PU M 2
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
C6A C1A C2A 119.0(7) . .
C6A C1A C7D 121.1(7) . 7_566
C2A C1A C7D 119.8(7) . 7_566
C2B C1B C6B 118.5(7) . .
C2B C1B C7A 122.5(7) . .
C6B C1B C7A 119.0(6) . .
C2C C1C C6C 119.6(7) . .
C2C C1C C7B 119.0(7) . .
C6C C1C C7B 121.4(7) . .
C2D C1D C6D 119.1(8) . .
C2D C1D C7C 121.3(7) . .
C6D C1D C7C 119.6(7) . .
C3A C2A C1A 119.5(7) . .
C3A C2A H2A 120.2 . .
C1A C2A H2A 120.2 . .
C3B C2B C1B 121.3(7) . .
C3B C2B H2B 119.4 . .
C1B C2B H2B 119.4 . .
C1C C2C C3C 120.2(7) . .
C1C C2C H2C 119.9 . .
C3C C2C H2C 119.9 . .
C3D C2D C1D 121.0(7) . .
C3D C2D H2D 119.5 . .
C1D C2D H2D 119.5 . .
C4A C3A C2A 119.8(7) . .
C4A C3A S1A1 116.3(6) . .
C2A C3A S1A1 123.9(7) . .
C4A C3A S1A2 127.1(12) . .
C2A C3A S1A2 112.2(13) . .
S1A1 C3A S1A2 14.3(15) . .
C2B C3B C4B 119.7(7) . .
C2B C3B S1B 118.3(6) . .
C4B C3B S1B 122.0(6) . .
C4C C3C C2C 120.0(7) . .
C4C C3C S1C 120.1(6) . .
C2C C3C S1C 119.8(6) . .
C2D C3D C4D 119.5(8) . .
C2D C3D S1D2 108.0(11) . .
C4D C3D S1D2 132.4(12) . .
C2D C3D S1D1 121.8(7) . .
C4D C3D S1D1 118.7(7) . .
S1D2 C3D S1D1 14.1(9) . .
C5A C4A C3A 121.7(7) . .
C5A C4A H4A 119.2 . .
C3A C4A H4A 119.2 . .
C3B C4B C5B 120.5(7) . .
C3B C4B H4B 119.8 . .
C5B C4B H4B 119.8 . .
C3C C4C C5C 121.3(7) . .
C3C C4C H4C 119.4 . .
C5C C4C H4C 119.4 . .
C5D C4D C3D 120.8(8) . .
C5D C4D H4D 119.6 . .
C3D C4D H4D 119.6 . .
C4A C5A C6A 118.4(7) . .
C4A C5A C7A 120.2(7) . .
C6A C5A C7A 121.4(7) . .
C6B C5B C4B 118.1(7) . .
C6B C5B C7B 121.9(7) . .
C4B C5B C7B 119.9(7) . .
C4C C5C C6C 118.4(7) . .
C4C C5C C7C 119.5(7) . .
C6C C5C C7C 122.0(7) . .
C4D C5D C6D 119.6(7) . .
C4D C5D C7D 120.2(7) . .
C6D C5D C7D 120.2(7) . .
O4A C6A C1A 121.0(7) . .
O4A C6A C5A 117.4(7) . .
C1A C6A C5A 121.5(7) . .
O4B C6B C1B 116.9(7) . .
O4B C6B C5B 121.3(7) . .
C1B C6B C5B 121.7(7) . .
O4C C6C C1C 118.2(7) . .
O4C C6C C5C 121.2(7) . .
C1C C6C C5C 120.5(7) . .
O4D C6D C5D 121.0(7) . .
O4D C6D C1D 119.1(7) . .
C5D C6D C1D 119.8(7) . .
C5A C7A C1B 111.8(6) . .
C5A C7A H7A1 109.3 . .
C1B C7A H7A1 109.3 . .
C5A C7A H7A2 109.3 . .
C1B C7A H7A2 109.3 . .
H7A1 C7A H7A2 107.9 . .
C5B C7B C1C 114.3(7) . .
C5B C7B H7B1 108.7 . .
C1C C7B H7B1 108.7 . .
C5B C7B H7B2 108.7 . .
C1C C7B H7B2 108.7 . .
H7B1 C7B H7B2 107.6 . .
C1D C7C C5C 113.5(6) . .
C1D C7C H7C1 108.9 . .
C5C C7C H7C1 108.9 . .
C1D C7C H7C2 108.9 . .
C5C C7C H7C2 108.9 . .
H7C1 C7C H7C2 107.7 . .
C5D C7D C1A 113.6(6) . 7_566
C5D C7D H7D1 108.8 . .
C1A C7D H7D1 108.8 7_566 .
C5D C7D H7D2 108.8 . .
C1A C7D H7D2 108.8 7_566 .
H7D1 C7D H7D2 107.7 . .
C6A O4A H4A1 109.5 . .
C6B O4B H4B1 109.5 . .
C6C O4C H4C1 109.5 . .
O1A1 S1A1 O3A1 113.3(10) . .
O1A1 S1A1 O2A1 113.5(10) . .
O3A1 S1A1 O2A1 113.1(6) . .
O1A1 S1A1 C3A 103.5(10) . .
O3A1 S1A1 C3A 106.7(6) . .
O2A1 S1A1 C3A 105.7(5) . .
O3A2 S1A2 O1A2 113(2) . .
O3A2 S1A2 O2A2 115(3) . .
O1A2 S1A2 O2A2 104(2) . .
O3A2 S1A2 C3A 112(3) . .
O1A2 S1A2 C3A 110(2) . .
O2A2 S1A2 C3A 101(2) . .
O1B2 S1B O3B2 135(4) . .
O1B2 S1B O1B1 149(3) . .
O3B2 S1B O1B1 47(3) . .
O1B2 S1B O2B1 45(3) . .
O3B2 S1B O2B1 147(3) . .
O1B1 S1B O2B1 113.4(4) . .
O1B2 S1B O2B2 118(7) . .
O3B2 S1B O2B2 101(7) . .
O1B1 S1B O2B2 55(6) . .
O2B1 S1B O2B2 74(6) . .
O1B2 S1B O3B1 70(3) . .
O3B2 S1B O3B1 68(3) . .
O1B1 S1B O3B1 112.5(4) . .
O2B1 S1B O3B1 110.7(5) . .
O2B2 S1B O3B1 166(6) . .
O1B2 S1B C3B 100(3) . .
O3B2 S1B C3B 105(3) . .
O1B1 S1B C3B 108.0(4) . .
O2B1 S1B C3B 106.0(4) . .
O2B2 S1B C3B 85(6) . .
O3B1 S1B C3B 105.6(4) . .
O1C S1C O3C 112.8(4) . .
O1C S1C O2C 112.0(3) . .
O3C S1C O2C 112.1(4) . .
O1C S1C C3C 105.7(4) . .
O3C S1C C3C 108.0(3) . .
O2C S1C C3C 105.6(3) . .
O2D1 S1D1 O1D1 111.6(10) . .
O2D1 S1D1 O3D1 112.0(9) . .
O1D1 S1D1 O3D1 112.7(5) . .
O2D1 S1D1 C3D 103.8(8) . .
O1D1 S1D1 C3D 108.6(5) . .
O3D1 S1D1 C3D 107.6(5) . .
O3D2 S1D2 O2D2 111(2) . .
O3D2 S1D2 O1D2 106.6(19) . .
O2D2 S1D2 O1D2 118(2) . .
O3D2 S1D2 C3D 110(2) . .
O2D2 S1D2 C3D 99(2) . .
O1D2 S1D2 C3D 112(2) . .
N1X C1X C2X 124.0(9) . .
N1X C1X H1X 118.0 . .
C2X C1X H1X 118.0 . .
C3X C2X C1X 120.0(9) . .
C3X C2X H2X 120.0 . .
C1X C2X H2X 120.0 . .
C2X C3X C4X 119.3(8) . .
C2X C3X H3X 120.4 . .
C4X C3X H3X 120.4 . .
C5X C4X C3X 115.2(8) . .
C5X C4X C11X 120.8(8) . .
C3X C4X C11X 124.1(8) . .
N1X C5X C4X 126.1(8) . .
N1X C5X C10X 117.1(7) . .
C4X C5X C10X 116.8(7) . .
N2X C6X C7X 120.1(8) . .
N2X C6X H6X 120.0 . .
C7X C6X H6X 120.0 . .
C8X C7X C6X 118.9(8) . .
C8X C7X H7X 120.6 . .
C6X C7X H7X 120.6 . .
C7X C8X C9X 120.7(8) . .
C7X C8X H8X 119.6 . .
C9X C8X H8X 119.6 . .
C10X C9X C8X 117.3(8) . .
C10X C9X C12X 120.5(8) . .
C8X C9X C12X 122.2(8) . .
N2X C10X C9X 119.8(8) . .
N2X C10X C5X 119.1(7) . .
C9X C10X C5X 121.2(7) . .
C12X C11X C4X 121.7(8) . .
C12X C11X H11X 119.1 . .
C4X C11X H11X 119.1 . .
C11X C12X C9X 119.0(8) . .
C11X C12X H12X 120.5 . .
C9X C12X H12X 120.5 . .
C1X N1X C5X 115.5(7) . .
C6X N2X C10X 123.2(8) . .
C6X N2X H2X1 118.4 . .
C10X N2X H2X1 118.4 . .
C1Y N1Y C5Y 116.3(10) . .
C6Y N2Y C10Y 122.1(9) . .
C6Y N2Y H2YN 119.0 . .
C10Y N2Y H2YN 119.0 . .
N1Y C1Y C2Y 124.1(12) . .
N1Y C1Y H1Y 118.0 . .
C2Y C1Y H1Y 118.0 . .
C3Y C2Y C1Y 119.1(11) . .
C3Y C2Y H2Y 120.5 . .
C1Y C2Y H2Y 120.5 . .
C2Y C3Y C4Y 118.4(10) . .
C2Y C3Y H3Y 120.8 . .
C4Y C3Y H3Y 120.8 . .
C5Y C4Y C3Y 116.8(10) . .
C5Y C4Y C11Y 120.9(10) . .
C3Y C4Y C11Y 122.3(10) . .
N1Y C5Y C4Y 125.3(10) . .
N1Y C5Y C10Y 117.8(9) . .
C4Y C5Y C10Y 116.9(9) . .
N2Y C6Y C7Y 121.7(10) . .
N2Y C6Y H6Y 119.2 . .
C7Y C6Y H6Y 119.2 . .
C8Y C7Y C6Y 117.8(10) . .
C8Y C7Y H7Y 121.1 . .
C6Y C7Y H7Y 121.1 . .
C7Y C8Y C9Y 122.7(11) . .
C7Y C8Y H8Y 118.6 . .
C9Y C8Y H8Y 118.6 . .
C8Y C9Y C10Y 117.4(10) . .
C8Y C9Y C12Y 124.2(11) . .
C10Y C9Y C12Y 118.4(10) . .
N2Y C10Y C9Y 118.3(9) . .
N2Y C10Y C5Y 119.5(9) . .
C9Y C10Y C5Y 122.2(9) . .
C12Y C11Y C4Y 121.1(10) . .
C12Y C11Y H11Y 119.5 . .
C4Y C11Y H11Y 119.5 . .
C11Y C12Y C9Y 120.6(11) . .
C11Y C12Y H12Y 119.7 . .
C9Y C12Y H12Y 119.7 . .
C1W N1W C5W 120.0 . .
C2W C1W N1W 120.0 . .
C2W C1W H1W 120.0 . .
N1W C1W H1W 120.0 . .
C3W C2W C1W 120.0 . .
C3W C2W H2W 120.0 . .
C1W C2W H2W 120.0 . .
C2W C3W C4W 120.0 . .
C2W C3W H3W 120.0 . .
C4W C3W H3W 120.0 . .
C3W C4W C5W 120.0 . .
C3W C4W C11W 119.8(5) . .
C5W C4W C11W 120.0(5) . .
C10W C5W C4W 120.0(2) . .
C10W C5W N1W 120.0(3) . .
C4W C5W N1W 120.0 . .
C6W N2W C10W 120.0 . .
C6W N2W H2W1 120.0 . .
C10W N2W H2W1 120.0 . .
C7W C6W N2W 120.0 . .
C7W C6W H6W 120.0 . .
N2W C6W H6W 120.0 . .
C6W C7W C8W 120.0 . .
C6W C7W H7W 120.0 . .
C8W C7W H7W 120.0 . .
C7W C8W C9W 120.00(6) . .
C7W C8W H8W 120.0 . .
C9W C8W H8W 120.0 . .
C10W C9W C8W 120.0 . .
C10W C9W C12W 119.8(8) . .
C8W C9W C12W 120.1(8) . .
C5W C10W C9W 120.1(5) . .
C5W C10W N2W 119.9(5) . .
C9W C10W N2W 120.0 . .
C12W C11W C4W 119.9(8) . .
C12W C11W H11W 120.1 . .
C4W C11W H11W 120.1 . .
C11W C12W C9W 120.0(9) . .
C11W C12W H12W 120.0 . .
C9W C12W H12W 120.0 . .
N1Z C1Z C2Z 122.8(8) . .
N1Z C1Z H1Z 118.6 . .
C2Z C1Z H1Z 118.6 . .
C3Z C2Z C1Z 119.9(8) . .
C3Z C2Z H2Z 120.0 . .
C1Z C2Z H2Z 120.0 . .
C2Z C3Z C4Z 119.1(8) . .
C2Z C3Z H3Z 120.4 . .
C4Z C3Z H3Z 120.4 . .
C3Z C4Z C5Z 116.8(8) . .
C3Z C4Z C11Z 123.0(8) . .
C5Z C4Z C11Z 120.2(7) . .
N1Z C5Z C4Z 124.4(7) . .
N1Z C5Z C10Z 117.1(7) . .
C4Z C5Z C10Z 118.5(7) . .
N2Z C6Z C7Z 120.0(8) . .
N2Z C6Z H6Z 120.0 . .
C7Z C6Z H6Z 120.0 . .
C8Z C7Z C6Z 119.6(8) . .
C8Z C7Z H7Z 120.2 . .
C6Z C7Z H7Z 120.2 . .
C7Z C8Z C9Z 120.5(7) . .
C7Z C8Z H8Z 119.8 . .
C9Z C8Z H8Z 119.8 . .
C10Z C9Z C8Z 117.6(7) . .
C10Z C9Z C12Z 119.4(7) . .
C8Z C9Z C12Z 123.0(7) . .
N2Z C10Z C9Z 119.5(7) . .
N2Z C10Z C5Z 120.4(7) . .
C9Z C10Z C5Z 120.0(7) . .
C12Z C11Z C4Z 120.3(8) . .
C12Z C11Z H11Z 119.9 . .
C4Z C11Z H11Z 119.9 . .
C11Z C12Z C9Z 121.6(8) . .
C11Z C12Z H12Z 119.2 . .
C9Z C12Z H12Z 119.2 . .
C1Z N1Z C5Z 116.9(7) . .
C6Z N2Z C10Z 122.9(7) . .
C6Z N2Z H2Z1 118.6 . .
C10Z N2Z H2Z1 118.6 . .
N1V C1V C2V 122.4(9) . .
N1V C1V H1V 118.8 . .
C2V C1V H1V 118.8 . .
C3V C2V C1V 117.4(9) . .
C3V C2V H2V 121.3 . .
C1V C2V H2V 121.3 . .
C2V C3V C4V 120.4(8) . .
C2V C3V H3V 119.8 . .
C4V C3V H3V 119.8 . .
C5V C4V C3V 118.3(8) . .
C5V C4V C11V 118.5(8) . .
C3V C4V C11V 123.2(8) . .
N1V C5V C4V 120.0(8) . .
N1V C5V C10V 118.7(7) . .
C4V C5V C10V 121.3(8) . .
N2V C6V C7V 125.1(9) . .
N2V C6V H6V 117.5 . .
C7V C6V H6V 117.5 . .
C8V C7V C6V 119.2(10) . .
C8V C7V H7V 120.4 . .
C6V C7V H7V 120.4 . .
C7V C8V C9V 119.7(10) . .
C7V C8V H8V 120.2 . .
C9V C8V H8V 120.2 . .
C8V C9V C10V 116.6(9) . .
C8V C9V C12V 123.8(9) . .
C10V C9V C12V 119.7(8) . .
N2V C10V C9V 123.9(8) . .
N2V C10V C5V 118.2(8) . .
C9V C10V C5V 117.9(8) . .
C12V C11V C4V 120.9(8) . .
C12V C11V H11V 119.6 . .
C4V C11V H11V 119.6 . .
C11V C12V C9V 121.7(9) . .
C11V C12V H12V 119.1 . .
C9V C12V H12V 119.1 . .
C1V N1V C5V 121.4(8) . .
C1V N1V H1V1 119.3 . .
C5V N1V H1V1 119.3 . .
C6V N2V C10V 115.6(9) . .
N1U C1U C2U 120.4(10) . .
N1U C1U H1U 119.8 . .
C2U C1U H1U 119.8 . .
C1U C2U C3U 120.7(10) . .
C1U C2U H2U 119.7 . .
C3U C2U H2U 119.7 . .
C4U C3U C2U 119.9(10) . .
C4U C3U H3U 120.1 . .
C2U C3U H3U 120.1 . .
C3U C4U C11U 126.1(9) . .
C3U C4U C5U 116.7(10) . .
C11U C4U C5U 117.2(8) . .
N1U C5U C10U 119.6(9) . .
N1U C5U C4U 120.5(9) . .
C10U C5U C4U 120.0(8) . .
N2U C6U C7U 123.6(9) . .
N2U C6U H6U 118.2 . .
C7U C6U H6U 118.2 . .
C8U C7U C6U 118.9(9) . .
C8U C7U H7U 120.6 . .
C6U C7U H7U 120.6 . .
C7U C8U C9U 119.5(9) . .
C7U C8U H8U 120.2 . .
C9U C8U H8U 120.2 . .
C8U C9U C10U 117.9(9) . .
C8U C9U C12U 122.2(9) . .
C10U C9U C12U 119.8(9) . .
N2U C10U C9U 123.3(9) . .
N2U C10U C5U 117.4(9) . .
C9U C10U C5U 119.2(8) . .
C12U C11U C4U 123.7(9) . .
C12U C11U H11U 118.1 . .
C4U C11U H11U 118.1 . .
C11U C12U C9U 120.0(10) . .
C11U C12U H12U 120.0 . .
C9U C12U H12U 120.0 . .
C1U N1U C5U 121.8(9) . .
C1U N1U H1U1 119.1 . .
C5U N1U H1U1 119.1 . .
C6U N2U C10U 116.7(8) . .
C1S O1S H1S 109.5 . .
O1S C1S C2S 112.1(9) . .
O1S C1S H1S1 109.2 . .
C2S C1S H1S1 109.2 . .
O1S C1S H1S2 109.2 . .
C2S C1S H1S2 109.2 . .
H1S1 C1S H1S2 107.9 . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C6A 1.394(11) .
C1A C2A 1.405(11) .
C1A C7D 1.526(10) 7_566
C1B C2B 1.393(10) .
C1B C6B 1.398(10) .
C1B C7A 1.524(10) .
C1C C2C 1.390(11) .
C1C C6C 1.394(11) .
C1C C7B 1.524(10) .
C1D C2D 1.392(12) .
C1D C6D 1.413(11) .
C1D C7C 1.494(11) .
C2A C3A 1.402(11) .
C2A H2A 0.9500 .
C2B C3B 1.386(11) .
C2B H2B 0.9500 .
C2C C3C 1.392(11) .
C2C H2C 0.9500 .
C2D C3D 1.387(12) .
C2D H2D 0.9500 .
C3A C4A 1.394(11) .
C3A S1A1 1.771(9) .
C3A S1A2 1.79(3) .
C3B C4B 1.395(11) .
C3B S1B 1.775(8) .
C3C C4C 1.381(11) .
C3C S1C 1.768(7) .
C3D C4D 1.401(11) .
C3D S1D2 1.75(3) .
C3D S1D1 1.781(9) .
C4A C5A 1.372(11) .
C4A H4A 0.9500 .
C4B C5B 1.412(11) .
C4B H4B 0.9500 .
C4C C5C 1.390(11) .
C4C H4C 0.9500 .
C4D C5D 1.380(11) .
C4D H4D 0.9500 .
C5A C6A 1.407(11) .
C5A C7A 1.505(10) .
C5B C6B 1.399(11) .
C5B C7B 1.517(11) .
C5C C6C 1.413(11) .
C5C C7C 1.533(11) .
C5D C6D 1.408(11) .
C5D C7D 1.517(11) .
C6A O4A 1.358(9) .
C6B O4B 1.362(9) .
C6C O4C 1.360(9) .
C6D O4D 1.336(9) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C7C H7C1 0.9900 .
C7C H7C2 0.9900 .
C7D C1A 1.526(10) 7_566
C7D H7D1 0.9900 .
C7D H7D2 0.9900 .
O4A H4A1 0.8400 .
O4B H4B1 0.8400 .
O4C H4C1 0.8400 .
S1A1 O1A1 1.421(16) .
S1A1 O3A1 1.446(10) .
S1A1 O2A1 1.460(10) .
S1A2 O3A2 1.436(19) .
S1A2 O1A2 1.446(16) .
S1A2 O2A2 1.478(19) .
S1B O1B2 1.433(18) .
S1B O3B2 1.435(18) .
S1B O1B1 1.436(6) .
S1B O2B1 1.439(7) .
S1B O2B2 1.440(18) .
S1B O3B1 1.458(7) .
S1C O1C 1.450(6) .
S1C O3C 1.454(6) .
S1C O2C 1.460(6) .
S1D1 O2D1 1.414(16) .
S1D1 O1D1 1.430(9) .
S1D1 O3D1 1.478(9) .
S1D2 O3D2 1.437(17) .
S1D2 O2D2 1.443(19) .
S1D2 O1D2 1.47(2) .
C1X N1X 1.323(11) .
C1X C2X 1.397(13) .
C1X H1X 0.9500 .
C2X C3X 1.345(13) .
C2X H2X 0.9500 .
C3X C4X 1.423(12) .
C3X H3X 0.9500 .
C4X C5X 1.406(11) .
C4X C11X 1.432(13) .
C5X N1X 1.339(11) .
C5X C10X 1.451(12) .
C6X N2X 1.316(11) .
C6X C7X 1.390(13) .
C6X H6X 0.9500 .
C7X C8X 1.381(13) .
C7X H7X 0.9500 .
C8X C9X 1.418(12) .
C8X H8X 0.9500 .
C9X C10X 1.390(12) .
C9X C12X 1.430(12) .
C10X N2X 1.365(10) .
C11X C12X 1.360(13) .
C11X H11X 0.9500 .
C12X H12X 0.9500 .
N2X H2X1 0.8800 .
N1Y C1Y 1.321(15) .
N1Y C5Y 1.344(13) .
N2Y C6Y 1.326(13) .
N2Y C10Y 1.376(13) .
N2Y H2YN 0.8800 .
C1Y C2Y 1.405(17) .
C1Y H1Y 0.9500 .
C2Y C3Y 1.389(17) .
C2Y H2Y 0.9500 .
C3Y C4Y 1.408(15) .
C3Y H3Y 0.9500 .
C4Y C5Y 1.408(13) .
C4Y C11Y 1.426(16) .
C5Y C10Y 1.418(14) .
C6Y C7Y 1.384(15) .
C6Y H6Y 0.9500 .
C7Y C8Y 1.354(16) .
C7Y H7Y 0.9500 .
C8Y C9Y 1.397(16) .
C8Y H8Y 0.9500 .
C9Y C10Y 1.416(15) .
C9Y C12Y 1.419(16) .
C11Y C12Y 1.351(16) .
C11Y H11Y 0.9500 .
C12Y H12Y 0.9500 .
N1W C1W 1.3900 .
N1W C5W 1.3900 .
C1W C2W 1.3900 .
C1W H1W 0.9500 .
C2W C3W 1.3900 .
C2W H2W 0.9500 .
C3W C4W 1.3900 .
C3W H3W 0.9500 .
C4W C5W 1.3900 .
C4W C11W 1.391(9) .
C5W C10W 1.387(8) .
N2W C6W 1.3900 .
N2W C10W 1.3900 .
N2W H2W1 0.8800 .
C6W C7W 1.3900 .
C6W H6W 0.9500 .
C7W C8W 1.3900 .
C7W H7W 0.9500 .
C8W C9W 1.3900 .
C8W H8W 0.9500 .
C9W C10W 1.3900 .
C9W C12W 1.392(9) .
C11W C12W 1.390(9) .
C11W H11W 0.9500 .
C12W H12W 0.9500 .
C1Z N1Z 1.334(11) .
C1Z C2Z 1.413(13) .
C1Z H1Z 0.9500 .
C2Z C3Z 1.365(12) .
C2Z H2Z 0.9500 .
C3Z C4Z 1.407(12) .
C3Z H3Z 0.9500 .
C4Z C5Z 1.415(12) .
C4Z C11Z 1.440(12) .
C5Z N1Z 1.353(10) .
C5Z C10Z 1.437(11) .
C6Z N2Z 1.335(10) .
C6Z C7Z 1.388(12) .
C6Z H6Z 0.9500 .
C7Z C8Z 1.351(12) .
C7Z H7Z 0.9500 .
C8Z C9Z 1.428(11) .
C8Z H8Z 0.9500 .
C9Z C10Z 1.399(10) .
C9Z C12Z 1.439(12) .
C10Z N2Z 1.345(10) .
C11Z C12Z 1.332(12) .
C11Z H11Z 0.9500 .
C12Z H12Z 0.9500 .
N2Z H2Z1 0.8800 .
C1V N1V 1.319(12) .
C1V C2V 1.399(13) .
C1V H1V 0.9500 .
C2V C3V 1.395(13) .
C2V H2V 0.9500 .
C3V C4V 1.410(12) .
C3V H3V 0.9500 .
C4V C5V 1.402(11) .
C4V C11V 1.431(13) .
C5V N1V 1.365(11) .
C5V C10V 1.434(12) .
C6V N2V 1.324(12) .
C6V C7V 1.368(15) .
C6V H6V 0.9500 .
C7V C8V 1.358(14) .
C7V H7V 0.9500 .
C8V C9V 1.400(13) .
C8V H8V 0.9500 .
C9V C10V 1.403(13) .
C9V C12V 1.433(12) .
C10V N2V 1.363(11) .
C11V C12V 1.331(13) .
C11V H11V 0.9500 .
C12V H12V 0.9500 .
N1V H1V1 0.8800 .
C1U N1U 1.336(12) .
C1U C2U 1.361(14) .
C1U H1U 0.9500 .
C2U C3U 1.400(16) .
C2U H2U 0.9500 .
C3U C4U 1.397(14) .
C3U H3U 0.9500 .
C4U C11U 1.407(15) .
C4U C5U 1.436(13) .
C5U N1U 1.356(12) .
C5U C10U 1.423(13) .
C6U N2U 1.326(12) .
C6U C7U 1.398(14) .
C6U H6U 0.9500 .
C7U C8U 1.369(14) .
C7U H7U 0.9500 .
C8U C9U 1.376(13) .
C8U H8U 0.9500 .
C9U C10U 1.404(13) .
C9U C12U 1.425(14) .
C10U N2U 1.355(11) .
C11U C12U 1.331(14) .
C11U H11U 0.9500 .
C12U H12U 0.9500 .
N1U H1U1 0.8800 .
O1S C1S 1.457(11) .
O1S H1S 0.8400 .
C1S C2S 1.497(15) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
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
C2A H2A O3A2 0.95 2.41 2.87(5) 109.6 .
O4A H4A1 O4D 0.84 1.81 2.628(7) 163.5 7_566
O4B H4B1 O4C 0.84 1.87 2.686(8) 163.6 .
O4C H4C1 O4D 0.84 1.68 2.477(7) 158.7 .
C1X H1X O2D1 0.95 2.61 3.20(2) 120.7 4_556
C1X H1X O1D2 0.95 2.41 3.02(3) 121.7 4_556
C2X H2X O3D1 0.95 2.66 3.558(13) 157.8 4_556
C6X H6X O5W 0.95 2.53 3.388(11) 150.9 .
N2X H2X1 O3C 0.88 1.97 2.772(9) 151.3 .
N2Y H2YN O13W 0.88 1.85 2.679(14) 155.5 .
C6Y H6Y O2C 0.95 2.30 3.155(14) 149.6 .
C7Y H7Y O3C 0.95 2.62 3.325(14) 131.4 .
N2W H2W1 O14W 0.88 1.89 2.75(5) 166.9 .
C6W H6W O2W 0.95 2.53 3.37(3) 147.8 .
C6Z H6Z O1C 0.95 2.45 3.244(10) 141.2 4_546
C7Z H7Z O5W 0.95 2.57 3.212(11) 125.3 .
N2Z H2Z1 O1W 0.88 1.91 2.705(9) 150.0 .
C1V H1V O15W 0.95 2.65 3.52(2) 152.3 3_455
N1V H1V1 O3W 0.88 1.91 2.734(10) 154.5 .
C1U H1U O3B1 0.95 2.62 3.427(14) 142.4 7_566
C1U H1U O9W 0.95 2.59 3.157(14) 118.6 3_545
N1U H1U1 O4W 0.88 1.97 2.800(11) 157.4 3_545
O1S H1S O2A1 0.84 1.96 2.690(13) 144.7 .
O1S H1S O2A2 0.84 2.49 3.12(6) 133.1 .
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_4
C6A C1A C2A C3A 0.7(11) . .
C7D C1A C2A C3A 178.5(7) 7_566 .
C6B C1B C2B C3B -0.2(11) . .
C7A C1B C2B C3B -177.9(7) . .
C6C C1C C2C C3C 2.0(11) . .
C7B C1C C2C C3C 179.7(7) . .
C6D C1D C2D C3D 0.6(12) . .
C7C C1D C2D C3D 179.6(7) . .
C1A C2A C3A C4A -2.6(11) . .
C1A C2A C3A S1A1 177.8(6) . .
C1A C2A C3A S1A2 -172.9(15) . .
C1B C2B C3B C4B -3.5(12) . .
C1B C2B C3B S1B 175.1(6) . .
C1C C2C C3C C4C -1.4(11) . .
C1C C2C C3C S1C 174.5(6) . .
C1D C2D C3D C4D 2.6(12) . .
C1D C2D C3D S1D2 180.0(11) . .
C1D C2D C3D S1D1 -177.0(6) . .
C2A C3A C4A C5A 1.3(12) . .
S1A1 C3A C4A C5A -179.0(6) . .
S1A2 C3A C4A C5A 170.1(19) . .
C2B C3B C4B C5B 2.4(12) . .
S1B C3B C4B C5B -176.1(6) . .
C2C C3C C4C C5C 1.1(12) . .
S1C C3C C4C C5C -174.7(6) . .
C2D C3D C4D C5D -2.9(12) . .
S1D2 C3D C4D C5D -179.5(13) . .
S1D1 C3D C4D C5D 176.7(6) . .
C3A C4A C5A C6A 1.7(11) . .
C3A C4A C5A C7A -176.9(7) . .
C3B C4B C5B C6B 2.2(11) . .
C3B C4B C5B C7B -175.5(7) . .
C3C C4C C5C C6C -1.5(11) . .
C3C C4C C5C C7C -179.2(7) . .
C3D C4D C5D C6D -0.1(11) . .
C3D C4D C5D C7D -178.6(7) . .
C2A C1A C6A O4A -180.0(7) . .
C7D C1A C6A O4A 2.3(11) 7_566 .
C2A C1A C6A C5A 2.4(11) . .
C7D C1A C6A C5A -175.3(7) 7_566 .
C4A C5A C6A O4A 178.7(7) . .
C7A C5A C6A O4A -2.8(10) . .
C4A C5A C6A C1A -3.6(11) . .
C7A C5A C6A C1A 175.0(7) . .
C2B C1B C6B O4B -177.9(7) . .
C7A C1B C6B O4B -0.1(10) . .
C2B C1B C6B C5B 5.0(11) . .
C7A C1B C6B C5B -177.1(7) . .
C4B C5B C6B O4B 177.0(7) . .
C7B C5B C6B O4B -5.3(12) . .
C4B C5B C6B C1B -6.0(11) . .
C7B C5B C6B C1B 171.6(7) . .
C2C C1C C6C O4C 179.9(7) . .
C7B C1C C6C O4C 2.3(11) . .
C2C C1C C6C C5C -2.4(11) . .
C7B C1C C6C C5C 180.0(7) . .
C4C C5C C6C O4C 179.7(7) . .
C7C C5C C6C O4C -2.7(11) . .
C4C C5C C6C C1C 2.2(11) . .
C7C C5C C6C C1C 179.8(7) . .
C4D C5D C6D O4D -174.2(7) . .
C7D C5D C6D O4D 4.2(11) . .
C4D C5D C6D C1D 3.3(11) . .
C7D C5D C6D C1D -178.2(7) . .
C2D C1D C6D O4D 174.0(7) . .
C7C C1D C6D O4D -4.9(11) . .
C2D C1D C6D C5D -3.6(11) . .
C7C C1D C6D C5D 177.4(7) . .
C4A C5A C7A C1B 90.9(9) . .
C6A C5A C7A C1B -87.7(8) . .
C2B C1B C7A C5A -18.3(10) . .
C6B C1B C7A C5A 164.0(7) . .
C6B C5B C7B C1C 101.2(9) . .
C4B C5B C7B C1C -81.2(9) . .
C2C C1C C7B C5B 105.4(8) . .
C6C C1C C7B C5B -77.0(9) . .
C2D C1D C7C C5C -82.4(9) . .
C6D C1D C7C C5C 96.5(9) . .
C4C C5C C7C C1D 108.7(8) . .
C6C C5C C7C C1D -68.9(9) . .
C4D C5D C7D C1A 98.0(9) . 7_566
C6D C5D C7D C1A -80.4(9) . 7_566
C4A C3A S1A1 O1A1 -73.9(11) . .
C2A C3A S1A1 O1A1 105.8(11) . .
S1A2 C3A S1A1 O1A1 68(4) . .
C4A C3A S1A1 O3A1 166.3(7) . .
C2A C3A S1A1 O3A1 -14.0(9) . .
S1A2 C3A S1A1 O3A1 -52(4) . .
C4A C3A S1A1 O2A1 45.7(8) . .
C2A C3A S1A1 O2A1 -134.6(8) . .
S1A2 C3A S1A1 O2A1 -172(4) . .
C4A C3A S1A2 O3A2 -172(3) . .
C2A C3A S1A2 O3A2 -2(3) . .
S1A1 C3A S1A2 O3A2 145(4) . .
C4A C3A S1A2 O1A2 -44(4) . .
C2A C3A S1A2 O1A2 125(2) . .
S1A1 C3A S1A2 O1A2 -88(3) . .
C4A C3A S1A2 O2A2 65(3) . .
C2A C3A S1A2 O2A2 -125.1(18) . .
S1A1 C3A S1A2 O2A2 22(3) . .
C2B C3B S1B O1B2 -47(3) . .
C4B C3B S1B O1B2 132(3) . .
C2B C3B S1B O3B2 96(3) . .
C4B C3B S1B O3B2 -85(3) . .
C2B C3B S1B O1B1 145.7(6) . .
C4B C3B S1B O1B1 -35.8(8) . .
C2B C3B S1B O2B1 -92.5(7) . .
C4B C3B S1B O2B1 86.0(7) . .
C2B C3B S1B O2B2 -164(6) . .
C4B C3B S1B O2B2 14(6) . .
C2B C3B S1B O3B1 25.0(8) . .
C4B C3B S1B O3B1 -156.4(7) . .
C4C C3C S1C O1C 13.7(7) . .
C2C C3C S1C O1C -162.1(6) . .
C4C C3C S1C O3C -107.3(7) . .
C2C C3C S1C O3C 76.9(7) . .
C4C C3C S1C O2C 132.6(6) . .
C2C C3C S1C O2C -43.2(7) . .
C2D C3D S1D1 O2D1 52.4(12) . .
C4D C3D S1D1 O2D1 -127.2(11) . .
S1D2 C3D S1D1 O2D1 64(4) . .
C2D C3D S1D1 O1D1 -66.5(8) . .
C4D C3D S1D1 O1D1 113.9(7) . .
S1D2 C3D S1D1 O1D1 -55(4) . .
C2D C3D S1D1 O3D1 171.2(7) . .
C4D C3D S1D1 O3D1 -8.4(8) . .
S1D2 C3D S1D1 O3D1 -177(4) . .
C2D C3D S1D2 O3D2 -36(2) . .
C4D C3D S1D2 O3D2 141.0(18) . .
S1D1 C3D S1D2 O3D2 155(5) . .
C2D C3D S1D2 O2D2 -152.0(19) . .
C4D C3D S1D2 O2D2 25(2) . .
S1D1 C3D S1D2 O2D2 39(4) . .
C2D C3D S1D2 O1D2 82.8(19) . .
C4D C3D S1D2 O1D2 -100(2) . .
S1D1 C3D S1D2 O1D2 -87(4) . .
N1X C1X C2X C3X -1.6(14) . .
C1X C2X C3X C4X 0.8(13) . .
C2X C3X C4X C5X 1.3(11) . .
C2X C3X C4X C11X -179.9(8) . .
C3X C4X C5X N1X -3.1(11) . .
C11X C4X C5X N1X 178.0(8) . .
C3X C4X C5X C10X 177.5(7) . .
C11X C4X C5X C10X -1.4(11) . .
N2X C6X C7X C8X 1.6(12) . .
C6X C7X C8X C9X -0.9(12) . .
C7X C8X C9X C10X -1.4(12) . .
C7X C8X C9X C12X -179.0(8) . .
C8X C9X C10X N2X 3.1(11) . .
C12X C9X C10X N2X -179.3(7) . .
C8X C9X C10X C5X -177.3(7) . .
C12X C9X C10X C5X 0.3(12) . .
N1X C5X C10X N2X 1.0(10) . .
C4X C5X C10X N2X -179.6(7) . .
N1X C5X C10X C9X -178.6(7) . .
C4X C5X C10X C9X 0.9(11) . .
C5X C4X C11X C12X 0.8(13) . .
C3X C4X C11X C12X -178.0(8) . .
C4X C11X C12X C9X 0.4(13) . .
C10X C9X C12X C11X -0.9(12) . .
C8X C9X C12X C11X 176.6(8) . .
C2X C1X N1X C5X 0.1(12) . .
C4X C5X N1X C1X 2.4(11) . .
C10X C5X N1X C1X -178.2(7) . .
C7X C6X N2X C10X 0.1(12) . .
C9X C10X N2X C6X -2.6(12) . .
C5X C10X N2X C6X 177.9(7) . .
C5Y N1Y C1Y C2Y -0.3(16) . .
N1Y C1Y C2Y C3Y -0.6(18) . .
C1Y C2Y C3Y C4Y 1.7(17) . .
C2Y C3Y C4Y C5Y -1.8(15) . .
C2Y C3Y C4Y C11Y 179.7(11) . .
C1Y N1Y C5Y C4Y 0.2(15) . .
C1Y N1Y C5Y C10Y 179.5(10) . .
C3Y C4Y C5Y N1Y 0.9(15) . .
C11Y C4Y C5Y N1Y 179.5(11) . .
C3Y C4Y C5Y C10Y -178.5(10) . .
C11Y C4Y C5Y C10Y 0.1(15) . .
C10Y N2Y C6Y C7Y -1.4(16) . .
N2Y C6Y C7Y C8Y 0.4(16) . .
C6Y C7Y C8Y C9Y 0.8(16) . .
C7Y C8Y C9Y C10Y -1.0(15) . .
C7Y C8Y C9Y C12Y 179.7(11) . .
C6Y N2Y C10Y C9Y 1.2(14) . .
C6Y N2Y C10Y C5Y -178.6(11) . .
C8Y C9Y C10Y N2Y -0.1(14) . .
C12Y C9Y C10Y N2Y 179.3(10) . .
C8Y C9Y C10Y C5Y 179.7(11) . .
C12Y C9Y C10Y C5Y -0.9(17) . .
N1Y C5Y C10Y N2Y 0.3(14) . .
C4Y C5Y C10Y N2Y 179.7(9) . .
N1Y C5Y C10Y C9Y -179.5(10) . .
C4Y C5Y C10Y C9Y -0.1(16) . .
C5Y C4Y C11Y C12Y 0.9(16) . .
C3Y C4Y C11Y C12Y 179.4(10) . .
C4Y C11Y C12Y C9Y -2.0(16) . .
C8Y C9Y C12Y C11Y -178.8(11) . .
C10Y C9Y C12Y C11Y 1.9(16) . .
C5W N1W C1W C2W 0.0 . .
N1W C1W C2W C3W 0.0 . .
C1W C2W C3W C4W 0.0 . .
C2W C3W C4W C5W 0.0 . .
C2W C3W C4W C11W 176(3) . .
C3W C4W C5W C10W 178(3) . .
C11W C4W C5W C10W 2(4) . .
C3W C4W C5W N1W 0.0 . .
C11W C4W C5W N1W -176(3) . .
C1W N1W C5W C10W -178(3) . .
C1W N1W C5W C4W 0.0 . .
C10W N2W C6W C7W 0.0 . .
N2W C6W C7W C8W 0.0 . .
C6W C7W C8W C9W 0.0 . .
C7W C8W C9W C10W 0.0 . .
C7W C8W C9W C12W 176(7) . .
C4W C5W C10W C9W -4(2) . .
N1W C5W C10W C9W 174(2) . .
C4W C5W C10W N2W 178(3) . .
N1W C5W C10W N2W -4(5) . .
C8W C9W C10W C5W -178(5) . .
C12W C9W C10W C5W 6(4) . .
C8W C9W C10W N2W 0.0 . .
C12W C9W C10W N2W -176(7) . .
C6W N2W C10W C5W 178(5) . .
C6W N2W C10W C9W 0.0 . .
C3W C4W C11W C12W -178(3) . .
C5W C4W C11W C12W -2(5) . .
C4W C11W C12W C9W 4(7) . .
C10W C9W C12W C11W -6(7) . .
C8W C9W C12W C11W 178(4) . .
N1Z C1Z C2Z C3Z 0.0(14) . .
C1Z C2Z C3Z C4Z 0.8(13) . .
C2Z C3Z C4Z C5Z -1.2(12) . .
C2Z C3Z C4Z C11Z 178.3(8) . .
C3Z C4Z C5Z N1Z 1.0(12) . .
C11Z C4Z C5Z N1Z -178.6(8) . .
C3Z C4Z C5Z C10Z 179.5(7) . .
C11Z C4Z C5Z C10Z 0.0(11) . .
N2Z C6Z C7Z C8Z -0.5(13) . .
C6Z C7Z C8Z C9Z 0.9(12) . .
C7Z C8Z C9Z C10Z -0.6(11) . .
C7Z C8Z C9Z C12Z 180.0(8) . .
C8Z C9Z C10Z N2Z 0.0(11) . .
C12Z C9Z C10Z N2Z 179.4(7) . .
C8Z C9Z C10Z C5Z -177.2(7) . .
C12Z C9Z C10Z C5Z 2.2(11) . .
N1Z C5Z C10Z N2Z -0.5(11) . .
C4Z C5Z C10Z N2Z -179.1(7) . .
N1Z C5Z C10Z C9Z 176.7(7) . .
C4Z C5Z C10Z C9Z -2.0(11) . .
C3Z C4Z C11Z C12Z -177.8(8) . .
C5Z C4Z C11Z C12Z 1.7(13) . .
C4Z C11Z C12Z C9Z -1.5(13) . .
C10Z C9Z C12Z C11Z -0.5(12) . .
C8Z C9Z C12Z C11Z 178.9(8) . .
C2Z C1Z N1Z C5Z -0.3(12) . .
C4Z C5Z N1Z C1Z -0.2(11) . .
C10Z C5Z N1Z C1Z -178.8(7) . .
C7Z C6Z N2Z C10Z -0.2(12) . .
C9Z C10Z N2Z C6Z 0.4(11) . .
C5Z C10Z N2Z C6Z 177.6(7) . .
N1V C1V C2V C3V 1.1(14) . .
C1V C2V C3V C4V 0.2(14) . .
C2V C3V C4V C5V -0.8(13) . .
C2V C3V C4V C11V 179.9(9) . .
C3V C4V C5V N1V 0.2(12) . .
C11V C4V C5V N1V 179.5(7) . .
C3V C4V C5V C10V -179.5(8) . .
C11V C4V C5V C10V -0.1(12) . .
N2V C6V C7V C8V -0.7(14) . .
C6V C7V C8V C9V -0.1(13) . .
C7V C8V C9V C10V 0.6(12) . .
C7V C8V C9V C12V -178.8(8) . .
C8V C9V C10V N2V -0.4(12) . .
C12V C9V C10V N2V 179.0(7) . .
C8V C9V C10V C5V 179.9(7) . .
C12V C9V C10V C5V -0.8(12) . .
N1V C5V C10V N2V 1.0(11) . .
C4V C5V C10V N2V -179.4(7) . .
N1V C5V C10V C9V -179.2(7) . .
C4V C5V C10V C9V 0.4(11) . .
C5V C4V C11V C12V 0.2(12) . .
C3V C4V C11V C12V 179.5(8) . .
C4V C11V C12V C9V -0.6(13) . .
C8V C9V C12V C11V -179.8(9) . .
C10V C9V C12V C11V 0.9(13) . .
C2V C1V N1V C5V -1.8(14) . .
C4V C5V N1V C1V 1.1(12) . .
C10V C5V N1V C1V -179.2(8) . .
C7V C6V N2V C10V 0.9(13) . .
C9V C10V N2V C6V -0.3(12) . .
C5V C10V N2V C6V 179.4(7) . .
N1U C1U C2U C3U 2.2(14) . .
C1U C2U C3U C4U -0.5(14) . .
C2U C3U C4U C11U 178.0(9) . .
C2U C3U C4U C5U -0.9(13) . .
C3U C4U C5U N1U 0.7(12) . .
C11U C4U C5U N1U -178.2(8) . .
C3U C4U C5U C10U -178.5(8) . .
C11U C4U C5U C10U 2.5(12) . .
N2U C6U C7U C8U -0.4(16) . .
C6U C7U C8U C9U -1.0(14) . .
C7U C8U C9U C10U 2.3(13) . .
C7U C8U C9U C12U -178.0(9) . .
C8U C9U C10U N2U -2.4(13) . .
C12U C9U C10U N2U 177.9(8) . .
C8U C9U C10U C5U -179.9(8) . .
C12U C9U C10U C5U 0.4(12) . .
N1U C5U C10U N2U 1.0(12) . .
C4U C5U C10U N2U -179.7(8) . .
N1U C5U C10U C9U 178.7(8) . .
C4U C5U C10U C9U -2.0(12) . .
C3U C4U C11U C12U 179.7(9) . .
C5U C4U C11U C12U -1.4(14) . .
C4U C11U C12U C9U -0.2(15) . .
C8U C9U C12U C11U -178.9(9) . .
C10U C9U C12U C11U 0.7(13) . .
C2U C1U N1U C5U -2.3(14) . .
C10U C5U N1U C1U -179.9(8) . .
C4U C5U N1U C1U 0.9(13) . .
C7U C6U N2U C10U 0.4(15) . .
C9U C10U N2U C6U 1.0(13) . .
C5U C10U N2U C6U 178.6(8) . .
