#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:13:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216449.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_7216449
loop_
_publ_author_name
'Lesniewska, B.'
'Perret, F.'
'Suwinska, K.'
'Coleman, A. W.'
_publ_section_title
;
 Structural characterization of inclusion complexes of
 para-sulphonato-calix[8]arene with 1,2-bis(4-pyridyl)-ethane and
 1,3-bis(4-pyridyl)-propane. New ‘double cone’ and
 ‘up--flat--down’ conformations of
 para-sulphonato-calix[8]arene
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4399
_journal_paper_doi               10.1039/c3ce42303d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'(C56 H38 O32 S8 10-) 5(C13 N2 H16 2+) 29(H2 O1)'
_chemical_formula_sum            'C121 H176 N10 O61 S8'
_chemical_formula_weight         3002.86
_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                99.790(2)
_cell_angle_beta                 90.699(1)
_cell_angle_gamma                107.796(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6443(4)
_cell_length_b                   19.4468(6)
_cell_length_c                   26.594(1)
_cell_measurement_reflns_used    19695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.75
_cell_volume                     7089.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'φ and ω scans'
_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  0.178
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67445
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2464
_refine_ls_number_reflns         18369
_refine_ls_number_restraints     2218
_refine_ls_restrained_S_all      1.919
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1649P)²+42.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.3107
_reflns_number_gt                16723
_reflns_number_total             18431
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42303d2.cif
_cod_data_source_block           sc8_nab_52
_cod_database_code               7216449
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
C1 C 0.5794(12) 0.8545(9) 0.1170(5) 0.035(4) Uani 1 1 d . . .
C2 C 0.3557(12) 1.1762(9) -0.0912(5) 0.034(4) Uani 1 1 d . . .
C3 C 0.6641(11) 0.7652(9) 0.1079(5) 0.032(4) Uani 1 1 d . . .
H3M H 0.7084 0.7443 0.0906 0.039 Uiso 1 1 calc R . .
C4 C 0.6209(12) 0.7373(9) 0.1487(5) 0.034(4) Uani 1 1 d . . .
C5 C 0.5587(11) 0.7697(8) 0.1753(5) 0.029(4) Uani 1 1 d . . .
H5M H 0.5317 0.7521 0.2048 0.035 Uiso 1 1 calc R . .
C6 C 0.5358(11) 0.8268(8) 0.1597(5) 0.028(4) Uani 1 1 d . . .
C7 C 0.4598(10) 0.8540(6) 0.1878(6) 0.033(4) Uani 1 1 d . . .
H7M H 0.4200 0.8152 0.2052 0.040 Uiso 1 1 calc R . .
H7U H 0.4170 0.8638 0.1626 0.040 Uiso 1 1 calc RD . .
C8 C 0.5323(11) 0.9946(8) 0.2145(6) 0.033(4) Uani 1 1 d . . .
C9 C 0.5052(10) 0.9249(8) 0.2277(6) 0.027(4) Uani 1 1 d . . .
C10 C 0.5164(10) 0.9193(9) 0.2789(6) 0.031(4) Uani 1 1 d . . .
H10M H 0.5004 0.8721 0.2880 0.037 Uiso 1 1 calc R . .
C11 C 0.5510(11) 0.9823(9) 0.3171(6) 0.031(4) Uani 1 1 d . . .
C12 C 0.5748(10) 1.0504(9) 0.3039(5) 0.030(4) Uani 1 1 d . . .
H12M H 0.5963 1.0931 0.3297 0.036 Uiso 1 1 calc R . .
C13 C 0.5677(11) 1.0577(8) 0.2526(6) 0.028(4) Uani 1 1 d . . .
C14 C 0.5973(11) 1.1326(8) 0.2371(6) 0.035(4) Uani 1 1 d . . .
H14M H 0.6218 1.1277 0.2026 0.042 Uiso 1 1 calc R . .
H14U H 0.6512 1.1658 0.2610 0.042 Uiso 1 1 calc R . .
C15 C 0.4532(12) 1.1530(8) 0.1945(5) 0.030(4) Uani 1 1 d . . .
C16 C 0.5188(11) 1.1686(8) 0.2363(6) 0.031(4) Uani 1 1 d . . .
C17 C 0.5136(12) 1.2214(8) 0.2786(6) 0.033(4) Uani 1 1 d . . .
H17M H 0.5578 1.2329 0.3075 0.040 Uiso 1 1 calc R . .
C18 C 0.4447(12) 1.2567(9) 0.2784(5) 0.033(4) Uani 1 1 d . . .
C19 C 0.3804(12) 1.2423(8) 0.2353(6) 0.033(4) Uani 1 1 d . . .
H19M H 0.3339 1.2672 0.2349 0.040 Uiso 1 1 calc R . .
C20 C 0.3867(11) 1.1904(8) 0.1931(5) 0.032(4) Uani 1 1 d . . .
C21 C 0.3182(11) 1.1717(9) 0.1454(5) 0.033(4) Uani 1 1 d . . .
H21M H 0.2869 1.1179 0.1377 0.040 Uiso 1 1 calc R . .
H21U H 0.2672 1.1948 0.1531 0.040 Uiso 1 1 calc R . .
C22 C 0.3174(12) 1.1653(8) 0.0499(6) 0.033(4) Uani 1 1 d . . .
C23 C 0.3645(11) 1.1958(8) 0.0980(5) 0.028(4) Uani 1 1 d . . .
C24 C 0.4545(11) 1.2486(8) 0.1012(5) 0.030(4) Uani 1 1 d . . .
H24M H 0.4874 1.2704 0.1338 0.036 Uiso 1 1 calc R . .
C25 C 0.4969(11) 1.2699(8) 0.0579(5) 0.032(4) Uani 1 1 d . . .
C26 C 0.4488(12) 1.2367(8) 0.0094(6) 0.034(4) Uani 1 1 d . . .
H26M H 0.4778 1.2504 -0.0206 0.041 Uiso 1 1 calc R . .
C27 C 0.3615(11) 1.1853(8) 0.0058(6) 0.030(4) Uani 1 1 d . . .
C28 C 0.3056(12) 1.1473(9) -0.0464(5) 0.038(4) Uani 1 1 d . . .
H28M H 0.2961 1.0939 -0.0510 0.045 Uiso 1 1 calc R . .
H28U H 0.2414 1.1541 -0.0460 0.045 Uiso 1 1 calc R . .
O1 O 0.5581(8) 0.9096(6) 0.1003(4) 0.037(3) Uani 1 1 d . . .
O2 O 0.6896(13) 0.6888(9) 0.2218(5) 0.087(5) Uani 1 1 d . . .
O3 O 0.5517(10) 0.6074(8) 0.1690(6) 0.074(4) Uani 1 1 d . . .
O4 O 0.7112(9) 0.6417(7) 0.1362(5) 0.059(4) Uani 1 1 d . . .
O5 O 0.5256(7) 1.0026(5) 0.1652(4) 0.038(3) Uani 1 1 d . . .
H5H H 0.5037 0.9611 0.1464 0.057 Uiso 1 1 calc RD . .
O6 O 0.4740(5) 0.9169(5) 0.3905(4) 0.048(3) Uani 1 1 d D . .
O7 O 0.6455(8) 0.9442(7) 0.3838(4) 0.046(3) Uani 1 1 d . . .
O8 O 0.5808(7) 1.0429(3) 0.4126(3) 0.037(3) Uani 1 1 d D . .
O9 O 0.4506(8) 1.1015(5) 0.1521(4) 0.036(3) Uani 1 1 d . . .
H9H H 0.4936 1.0820 0.1559 0.054 Uiso 1 1 calc R . .
O10 O 0.3566(11) 1.2769(9) 0.3595(5) 0.086(5) Uani 1 1 d U . .
O11 O 0.5241(9) 1.3395(7) 0.3639(5) 0.058(3) Uani 1 1 d . . .
O12 O 0.4170(13) 1.3796(8) 0.3159(5) 0.080(5) Uani 1 1 d . . .
O13 O 0.2297(8) 1.1133(6) 0.0415(4) 0.043(3) Uani 1 1 d . . .
H13H H 0.2074 1.1053 0.0696 0.064 Uiso 1 1 calc R . .
O14 O 0.6794(8) 1.2905(7) 0.0714(4) 0.050(3) Uani 1 1 d . . .
O15 O 0.6169(8) 1.3889(6) 0.1070(4) 0.047(3) Uani 1 1 d . . .
O16 O 0.6290(8) 1.3605(6) 0.0159(4) 0.046(3) Uani 1 1 d . . .
S1 S 0.6433(4) 0.6626(3) 0.16980(17) 0.0474(12) Uani 1 1 d . . .
S2 S 0.5629(3) 0.9705(2) 0.38053(14) 0.0350(10) Uani 1 1 d D . .
S3 S 0.4350(3) 1.3185(3) 0.33306(15) 0.0425(11) Uani 1 1 d . . .
S4 S 0.6142(3) 1.3323(2) 0.06314(15) 0.0404(11) Uani 1 1 d . . .
S5 S 0.8044(3) 0.3302(3) 0.76359(18) 0.0487(12) Uani 1 1 d . . .
C29 C 0.8965(11) 0.1513(8) 0.6651(5) 0.029(4) Uani 1 1 d . . .
C30 C 0.8256(11) 0.1771(9) 0.6459(6) 0.031(4) Uani 1 1 d . . .
C31 C 0.7983(12) 0.2310(9) 0.6767(6) 0.037(4) Uani 1 1 d . . .
H31M H 0.7510 0.2491 0.6640 0.044 Uiso 1 1 calc R . .
C32 C 0.8398(11) 0.2595(9) 0.7270(6) 0.033(4) Uani 1 1 d . . .
C33 C 0.9064(11) 0.2315(9) 0.7455(6) 0.035(4) Uani 1 1 d . . .
H33M H 0.9335 0.2499 0.7796 0.042 Uiso 1 1 calc R . .
C34 C 0.9350(11) 0.1770(8) 0.7155(5) 0.029(4) Uani 1 1 d . . .
C35 C 0.7786(10) 0.1451(9) 0.5925(5) 0.032(4) Uani 1 1 d . . .
H35M H 0.7652 0.0912 0.5867 0.039 Uiso 1 1 calc R . .
H35U H 0.7160 0.1546 0.5907 0.039 Uiso 1 1 calc R . .
C36 C 0.7976(10) 0.1453(8) 0.4989(6) 0.029(4) Uani 1 1 d . . .
C37 C 0.8463(11) 0.1705(8) 0.4580(6) 0.029(4) Uani 1 1 d . . .
C38 C 0.9355(12) 0.2246(10) 0.4680(6) 0.041(4) Uani 1 1 d . . .
H38M H 0.9700 0.2421 0.4403 0.049 Uiso 1 1 calc R . .
C39 C 0.9744(11) 0.2531(9) 0.5172(6) 0.035(4) Uani 1 1 d . . .
C40 C 0.9242(12) 0.2280(9) 0.5574(6) 0.041(4) Uani 1 1 d . . .
H40M H 0.9513 0.2484 0.5913 0.049 Uiso 1 1 calc R . .
C41 C 0.8358(11) 0.1743(8) 0.5499(5) 0.029(4) Uani 1 1 d . . .
C42 C 0.8003(11) 0.1373(9) 0.4035(5) 0.032(4) Uani 1 1 d . . .
H42M H 0.7813 0.0831 0.3991 0.039 Uiso 1 1 calc R . .
H42U H 0.7410 0.1508 0.3997 0.039 Uiso 1 1 calc R . .
C43 C 0.9391(11) 0.1339(9) 0.3501(5) 0.029(4) Uani 1 1 d . . .
C44 C 1.0003(11) -0.1555(8) 0.6887(5) 0.029(4) Uani 1 1 d . . .
C45 C 1.0191(11) -0.2052(8) 0.7158(5) 0.029(4) Uani 1 1 d . . .
H45M H 0.9792 -0.2208 0.7423 0.035 Uiso 1 1 calc R . .
C46 C 1.0958(11) -0.2326(8) 0.7048(6) 0.032(4) Uani 1 1 d . . .
C47 C 0.8463(12) 0.2109(9) 0.3341(6) 0.034(4) Uani 1 1 d . . .
H47M H 0.7949 0.2303 0.3418 0.040 Uiso 1 1 calc R . .
C48 C 0.8628(11) 0.1609(8) 0.3620(6) 0.030(4) Uani 1 1 d . . .
C49 C 0.9146(11) -0.1287(8) 0.7002(5) 0.030(4) Uani 1 1 d . A .
H49M H 0.8866 -0.1231 0.6676 0.036 Uiso 1 1 calc R . .
H49U H 0.8653 -0.1671 0.7139 0.036 Uiso 1 1 calc R . .
C50 C 0.9618(10) 0.0094(8) 0.7200(5) 0.024(3) Uani 1 1 d . A .
C51 C 0.9781(10) 0.0767(8) 0.7549(5) 0.025(3) Uani 1 1 d . . .
C52 C 0.9676(10) 0.0747(9) 0.8062(5) 0.029(4) Uani 1 1 d . A .
H52M H 0.9768 0.1192 0.8298 0.035 Uiso 1 1 calc R . .
C53 C 0.9439(11) 0.0084(9) 0.8239(6) 0.033(4) Uani 1 1 d . . .
C54 C 0.9270(11) -0.0572(9) 0.7896(6) 0.034(4) Uani 1 1 d . A .
H54M H 0.9098 -0.1024 0.8017 0.041 Uiso 1 1 calc R . .
C55 C 0.9353(10) -0.0571(8) 0.7375(5) 0.027(4) Uani 1 1 d . . .
C56 C 1.0132(11) 0.1498(9) 0.7365(6) 0.032(4) Uani 1 1 d . . .
H56M H 1.0578 0.1454 0.7093 0.039 Uiso 1 1 calc R . .
H56U H 1.0504 0.1877 0.7653 0.039 Uiso 1 1 calc R . .
O17 O 0.9232(7) 0.0995(5) 0.6330(4) 0.032(2) Uani 1 1 d . . .
O18 O 0.8553(11) 0.3485(9) 0.8127(5) 0.081(5) Uani 1 1 d . . .
O19 O 0.7008(9) 0.3011(9) 0.7665(5) 0.075(4) Uani 1 1 d . . .
O20 O 0.8263(12) 0.3902(8) 0.7353(6) 0.083(5) Uani 1 1 d . . .
O21 O 0.7117(7) 0.0912(6) 0.4945(4) 0.034(3) Uani 1 1 d . . .
H21H H 0.6895 0.0801 0.4639 0.051 Uiso 1 1 calc R . .
O22 O 1.1195(10) 0.3453(8) 0.4858(5) 0.071(4) Uani 1 1 d U . .
O23 O 1.0836(10) 0.3703(7) 0.5739(5) 0.068(4) Uani 1 1 d . . .
O24 O 1.1529(10) 0.2735(8) 0.5460(6) 0.077(4) Uani 1 1 d . . .
O25 O 0.9505(8) 0.0830(6) 0.3773(4) 0.034(3) Uani 1 1 d . . .
H25H H 0.9784 0.0562 0.3600 0.051 Uiso 1 1 calc R . .
S7 S 1.1142(3) -0.2976(3) 0.73939(17) 0.0443(12) Uani 1 1 d . . .
O26 O 1.1831(11) -0.3282(8) 0.7127(5) 0.068(4) Uani 1 1 d . . .
O27 O 1.0225(11) -0.3520(9) 0.7388(7) 0.095(6) Uani 1 1 d . . .
O28 O 1.1509(11) -0.2599(8) 0.7903(5) 0.070(4) Uani 1 1 d . . .
O29 O 0.9742(8) 0.0097(6) 0.6700(3) 0.031(2) Uani 1 1 d . . .
H29H H 0.9540 0.0420 0.6608 0.046 Uiso 1 1 calc R A .
S6 S 1.0918(4) 0.3159(3) 0.53086(19) 0.0576(14) Uani 1 1 d . . .
S8A S 0.9406(17) 0.0021(15) 0.8896(19) 0.044(5) Uani 0.50 1 d PDU A 1
O30A O 0.882(2) 0.0467(19) 0.9117(15) 0.046(8) Uani 0.50 1 d PDU A 1
O31A O 1.0397(18) 0.0335(19) 0.9111(11) 0.054(8) Uani 0.50 1 d PDU A 1
O32A O 0.902(4) -0.075(2) 0.893(3) 0.039(10) Uani 0.50 1 d PDU A 1
S8B S 0.9319(17) 0.0125(14) 0.8906(18) 0.043(5) Uani 0.50 1 d PDU A 2
O30B O 0.8439(18) 0.030(2) 0.9031(17) 0.056(9) Uani 0.50 1 d PDU A 2
O31B O 1.0192(19) 0.0668(14) 0.9169(11) 0.043(7) Uani 0.50 1 d PDU A 2
O32B O 0.921(4) -0.063(2) 0.898(3) 0.042(10) Uani 0.50 1 d PDU A 2
N1A N 0.0972(11) 0.3677(9) 0.7055(7) 0.060(4) Uani 1 1 d U . .
H1AN H 0.0949 0.3304 0.6811 0.072 Uiso 1 1 calc R . .
C1A C 0.0609(14) 0.4185(11) 0.6956(8) 0.060(4) Uani 1 1 d U . .
H1A H 0.0310 0.4133 0.6626 0.072 Uiso 1 1 calc R . .
C2A C 0.0654(14) 0.4776(11) 0.7313(8) 0.058(4) Uani 1 1 d U . .
H2A H 0.0383 0.5136 0.7237 0.070 Uiso 1 1 calc R . .
C3A C 0.1110(14) 0.4860(11) 0.7803(8) 0.056(4) Uani 1 1 d U . .
C4A C 0.1452(14) 0.4307(11) 0.7894(8) 0.060(4) Uani 1 1 d U . .
H4A H 0.1743 0.4339 0.8222 0.072 Uiso 1 1 calc R . .
C5A C 0.1382(14) 0.3711(11) 0.7522(8) 0.062(4) Uani 1 1 d U . .
H5A H 0.1615 0.3328 0.7589 0.074 Uiso 1 1 calc R . .
N2A N -0.1753(11) 0.5147(9) 1.0011(6) 0.056(4) Uani 1 1 d U . .
H2AN H -0.2117 0.5109 1.0272 0.067 Uiso 1 1 calc R . .
C6A C -0.2075(16) 0.4702(13) 0.9575(8) 0.076(6) Uani 1 1 d U . .
H6A H -0.2666 0.4318 0.9556 0.091 Uiso 1 1 calc R . .
C7A C -0.1577(18) 0.4780(14) 0.9149(9) 0.085(6) Uani 1 1 d U . .
H7A H -0.1821 0.4447 0.8838 0.101 Uiso 1 1 calc R . .
C8A C -0.0738(19) 0.5329(15) 0.9164(9) 0.084(5) Uani 1 1 d U . .
C9A C -0.0360(18) 0.5764(14) 0.9649(10) 0.091(6) Uani 1 1 d U . .
H9A H 0.0255 0.6126 0.9681 0.109 Uiso 1 1 calc R . .
C10A C -0.0876(16) 0.5665(13) 1.0072(9) 0.077(6) Uani 1 1 d U . .
H10A H -0.0626 0.5951 1.0400 0.093 Uiso 1 1 calc R . .
C11A C 0.1228(17) 0.5522(12) 0.8204(8) 0.066(5) Uani 1 1 d U . .
H11A H 0.0977 0.5866 0.8053 0.080 Uiso 1 1 calc R . .
H11I H 0.1926 0.5767 0.8287 0.080 Uiso 1 1 calc R . .
C12A C 0.0748(5) 0.5418(14) 0.8716(9) 0.087(6) Uani 1 1 d DU . .
H12A H 0.0800 0.4963 0.8817 0.105 Uiso 1 1 calc R . .
H12I H 0.1082 0.5838 0.8989 0.105 Uiso 1 1 calc R . .
C13A C -0.0305(8) 0.5368(16) 0.8651(9) 0.095(6) Uani 1 1 d DU . .
H13A H -0.0361 0.5804 0.8524 0.114 Uiso 1 1 calc R . .
H13I H -0.0652 0.4925 0.8398 0.114 Uiso 1 1 calc R . .
N1B N 0.5519(11) 0.0927(7) 0.9819(5) 0.043(3) Uani 1 1 d U . .
H1BN H 0.5063 0.0903 0.9592 0.052 Uiso 1 1 calc R . .
C1B C 0.5392(14) 0.1065(9) 1.0315(6) 0.043(4) Uani 1 1 d U . .
H1B H 0.4797 0.1118 1.0423 0.052 Uiso 1 1 calc R . .
C2B C 0.6115(14) 0.1132(9) 1.0673(6) 0.045(4) Uani 1 1 d U . .
H2B H 0.6009 0.1226 1.1027 0.055 Uiso 1 1 calc R . .
C3B C 0.6965(15) 0.1067(11) 1.0534(7) 0.056(4) Uani 1 1 d U . .
C4B C 0.7084(15) 0.0890(11) 1.0013(7) 0.056(4) Uani 1 1 d U . .
H4B H 0.7666 0.0817 0.9901 0.067 Uiso 1 1 calc R . .
C5B C 0.6347(14) 0.0824(10) 0.9663(7) 0.052(4) Uani 1 1 d U . .
H5B H 0.6424 0.0704 0.9308 0.063 Uiso 1 1 calc R . .
N2B N 0.7699(9) -0.0905(8) 1.2568(5) 0.040(3) Uani 1 1 d U . .
H2BN H 0.7551 -0.1251 1.2755 0.048 Uiso 1 1 calc R . .
C6B C 0.7950(11) -0.1066(9) 1.2091(6) 0.038(4) Uani 1 1 d U . .
H6B H 0.7976 -0.1546 1.1964 0.046 Uiso 1 1 calc R . .
C7B C 0.8166(12) -0.0555(10) 1.1790(6) 0.042(4) Uani 1 1 d U . .
H7B H 0.8319 -0.0681 1.1447 0.051 Uiso 1 1 calc R . .
C8B C 0.8165(12) 0.0159(9) 1.1980(6) 0.042(3) Uani 1 1 d U . .
C9B C 0.7893(12) 0.0308(10) 1.2479(7) 0.046(4) Uani 1 1 d U . .
H9B H 0.7865 0.0784 1.2617 0.056 Uiso 1 1 calc R . .
C10B C 0.7667(12) -0.0233(10) 1.2767(7) 0.045(4) Uani 1 1 d U . .
H10B H 0.7487 -0.0133 1.3107 0.054 Uiso 1 1 calc R . .
C11B C 0.7795(14) 0.1221(11) 1.0942(7) 0.060(5) Uani 1 1 d U . .
H11B H 0.8403 0.1255 1.0773 0.072 Uiso 1 1 calc R . .
H11O H 0.7875 0.1695 1.1172 0.072 Uiso 1 1 calc R . .
C12B C 0.7580(13) 0.0604(10) 1.1252(6) 0.044(4) Uani 1 1 d U . .
H12B H 0.7488 0.0129 1.1020 0.053 Uiso 1 1 calc R . .
H12O H 0.6977 0.0576 1.1424 0.053 Uiso 1 1 calc R . .
C13B C 0.8419(13) 0.0741(10) 1.1660(7) 0.052(4) Uani 1 1 d U . .
H13B H 0.9014 0.0736 1.1488 0.063 Uiso 1 1 calc R . .
H13O H 0.8540 0.1229 1.1880 0.063 Uiso 1 1 calc R . .
N1C N 0.952(2) 0.908(2) 0.4405(10) 0.029(5) Uani 0.50 1 d PGU B 1
H1CN H 0.9919 0.9011 0.4171 0.034 Uiso 0.50 1 calc PR B 1
C1C C 0.870(2) 0.924(2) 0.4272(8) 0.035(6) Uani 0.50 1 d PGU B 1
H1C H 0.8563 0.9273 0.3928 0.042 Uiso 0.50 1 calc PR B 1
C2C C 0.8070(17) 0.9353(19) 0.4642(9) 0.037(5) Uani 0.50 1 d PGU B 1
H2C H 0.7507 0.9461 0.4551 0.044 Uiso 0.50 1 calc PR B 1
C3C C 0.8267(16) 0.931(2) 0.5146(8) 0.034(5) Uani 0.50 1 d PGDU B 1
C4C C 0.9091(19) 0.915(2) 0.5279(9) 0.030(5) Uani 0.50 1 d PGU B 1
H4C H 0.9225 0.9116 0.5623 0.036 Uiso 0.50 1 calc PR B 1
C5C C 0.9718(19) 0.904(3) 0.4909(12) 0.028(5) Uani 0.50 1 d PGU B 1
H5C H 1.0281 0.8927 0.5000 0.034 Uiso 0.50 1 calc PR B 1
N2C N 0.719(3) 1.0295(14) 0.7746(6) 0.037(5) Uani 0.50 1 d PGU B 1
H2CN H 0.7324 1.0480 0.8073 0.044 Uiso 0.50 1 calc PR B 1
C6C C 0.717(3) 0.9577(14) 0.7561(10) 0.041(5) Uani 0.50 1 d PGU B 1
H6C H 0.7303 0.9287 0.7789 0.049 Uiso 0.50 1 calc PR B 1
C7C C 0.696(3) 0.9285(12) 0.7043(10) 0.038(5) Uani 0.50 1 d PGU B 1
H7C H 0.6949 0.8794 0.6917 0.046 Uiso 0.50 1 calc PR B 1
C8C C 0.677(3) 0.9710(13) 0.6710(7) 0.034(5) Uani 0.50 1 d PGDU B 1
C9C C 0.679(2) 1.0427(13) 0.6894(7) 0.031(5) Uani 0.50 1 d PGU B 1
H9C H 0.6659 1.0718 0.6666 0.037 Uiso 0.50 1 calc PR B 1
C10C C 0.700(2) 1.0720(11) 0.7412(8) 0.036(6) Uani 0.50 1 d PGU B 1
H10C H 0.7013 1.1210 0.7538 0.043 Uiso 0.50 1 calc PR B 1
C11C C 0.7243(17) 0.917(2) 0.5304(9) 0.036(5) Uani 0.50 1 d PDU B 1
H11C H 0.6839 0.8652 0.5181 0.043 Uiso 0.50 1 calc PR B 1
H11Y H 0.6935 0.9506 0.5189 0.043 Uiso 0.50 1 calc PR B 1
C12C C 0.7468(17) 0.9333(17) 0.5882(9) 0.025(5) Uani 0.50 1 d PDU B 1
H12C H 0.7995 0.9802 0.5981 0.029 Uiso 0.50 1 calc PR B 1
H12Y H 0.7675 0.8938 0.5990 0.029 Uiso 0.50 1 calc PR B 1
C13C C 0.6561(18) 0.9388(19) 0.6145(8) 0.034(5) Uani 0.50 1 d PDU B 1
H13C H 0.6277 0.9699 0.5977 0.041 Uiso 0.50 1 calc PR B 1
H13Y H 0.6084 0.8892 0.6102 0.041 Uiso 0.50 1 calc PR B 1
N1Z N 0.725(3) 1.0429(13) 0.7616(7) 0.036(5) Uani 0.50 1 d PGU C 2
H1ZN H 0.7431 1.0734 0.7910 0.043 Uiso 0.50 1 calc PR C 2
C1Z C 0.700(2) 1.0679(11) 0.7191(9) 0.040(6) Uani 0.50 1 d PGU C 2
H1Z H 0.7023 1.1177 0.7218 0.048 Uiso 0.50 1 calc PR C 2
C2Z C 0.671(2) 1.0197(14) 0.6726(8) 0.040(6) Uani 0.50 1 d PGU C 2
H2Z H 0.6540 1.0368 0.6436 0.048 Uiso 0.50 1 calc PR C 2
C3Z C 0.668(3) 0.9467(13) 0.6687(8) 0.039(5) Uani 0.50 1 d PGDU C 2
C4Z C 0.693(3) 0.9218(11) 0.7112(11) 0.038(5) Uani 0.50 1 d PGU C 2
H4Z H 0.6901 0.8719 0.7085 0.045 Uiso 0.50 1 calc PR C 2
C5Z C 0.721(3) 0.9699(15) 0.7577(9) 0.038(5) Uani 0.50 1 d PGU C 2
H5Z H 0.7384 0.9529 0.7867 0.046 Uiso 0.50 1 calc PR C 2
N2Z N 0.9678(18) 0.903(2) 0.4466(10) 0.025(5) Uani 0.50 1 d PGU C 2
H2ZN H 1.0173 0.8986 0.4294 0.030 Uiso 0.50 1 calc PR C 2
C6Z C 0.9675(19) 0.899(3) 0.4984(11) 0.029(5) Uani 0.50 1 d PGU C 2
H6Z H 1.0207 0.8920 0.5151 0.035 Uiso 0.50 1 calc PR C 2
C7Z C 0.8894(19) 0.906(2) 0.5257(8) 0.031(5) Uani 0.50 1 d PGU C 2
H7Z H 0.8891 0.9035 0.5610 0.037 Uiso 0.50 1 calc PR C 2
C8Z C 0.8116(16) 0.9165(19) 0.5012(8) 0.031(4) Uani 0.50 1 d PGDU C 2
C9Z C 0.8119(17) 0.9202(18) 0.4494(9) 0.030(5) Uani 0.50 1 d PGU C 2
H9Z H 0.7588 0.9274 0.4327 0.036 Uiso 0.50 1 calc PR C 2
C10Z C 0.890(2) 0.913(2) 0.4222(8) 0.028(6) Uani 0.50 1 d PGU C 2
H10Z H 0.8903 0.9160 0.3868 0.033 Uiso 0.50 1 calc PR C 2
C11Z C 0.6326(19) 0.897(2) 0.6167(10) 0.047(6) Uani 0.50 1 d PDU C 2
H11Z H 0.5923 0.8485 0.6225 0.056 Uiso 0.50 1 calc PR C 2
H11L H 0.5911 0.9182 0.5986 0.056 Uiso 0.50 1 calc PR C 2
C12Z C 0.711(2) 0.886(2) 0.5822(12) 0.046(5) Uani 0.50 1 d PDU C 2
H12Z H 0.6858 0.8365 0.5614 0.056 Uiso 0.50 1 calc PR C 2
H12L H 0.7655 0.8866 0.6047 0.056 Uiso 0.50 1 calc PR C 2
C13Z C 0.752(2) 0.9385(17) 0.5456(11) 0.039(5) Uani 0.50 1 d PDU C 2
H13Z H 0.7935 0.9850 0.5665 0.047 Uiso 0.50 1 calc PR C 2
H13L H 0.6978 0.9496 0.5301 0.047 Uiso 0.50 1 calc PR C 2
N1D N 0.675(2) 0.491(2) 0.4938(14) 0.044(6) Uani 0.50 1 d PGDU D 1
H1DN H 0.7209 0.4968 0.4724 0.053 Uiso 0.50 1 calc PR D 1
C1D C 0.6888(18) 0.537(2) 0.5411(14) 0.044(6) Uani 0.50 1 d PGDU D 1
H1D H 0.7480 0.5754 0.5503 0.052 Uiso 0.50 1 calc PR D 1
C2D C 0.616(2) 0.5278(15) 0.5748(9) 0.038(6) Uani 0.50 1 d PGDU D 1
H2D H 0.6257 0.5595 0.6072 0.046 Uiso 0.50 1 calc PR D 1
C3D C 0.5295(17) 0.4719(14) 0.5613(8) 0.030(5) Uani 0.50 1 d PGDU D 1
C4D C 0.5156(17) 0.4255(14) 0.5140(9) 0.039(6) Uani 0.50 1 d PGDU D 1
H4D H 0.4564 0.3874 0.5048 0.047 Uiso 0.50 1 calc PR D 1
C5D C 0.588(2) 0.4350(18) 0.4803(9) 0.046(7) Uani 0.50 1 d PGDU D 1
H5D H 0.5787 0.4033 0.4480 0.055 Uiso 0.50 1 calc PR D 1
N2D N 0.369(2) 0.6038(11) 0.7673(10) 0.045(5) Uani 0.50 1 d PGU D 1
H2DN H 0.3609 0.6446 0.7839 0.054 Uiso 0.50 1 calc PR D 1
C6D C 0.4371(19) 0.5765(13) 0.7859(8) 0.044(6) Uani 0.50 1 d PGU D 1
H6D H 0.4754 0.6018 0.8165 0.052 Uiso 0.50 1 calc PR D 1
C7D C 0.4494(17) 0.5120(13) 0.7597(9) 0.044(6) Uani 0.50 1 d PGU D 1
H7D H 0.4961 0.4933 0.7724 0.052 Uiso 0.50 1 calc PR D 1
C8D C 0.3933(19) 0.4749(11) 0.7150(9) 0.042(5) Uani 0.50 1 d PGU D 1
C9D C 0.3249(19) 0.5022(13) 0.6964(9) 0.042(6) Uani 0.50 1 d PGU D 1
H9D H 0.2866 0.4769 0.6659 0.051 Uiso 0.50 1 calc PR D 1
C10D C 0.313(2) 0.5667(14) 0.7226(11) 0.048(5) Uani 0.50 1 d PGU D 1
H10D H 0.2659 0.5854 0.7099 0.057 Uiso 0.50 1 calc PR D 1
C11D C 0.454(2) 0.4619(17) 0.6007(10) 0.035(5) Uani 0.50 1 d PDU D 1
H11D H 0.3907 0.4357 0.5825 0.042 Uiso 0.50 1 calc PR D 1
H11N H 0.4532 0.5110 0.6175 0.042 Uiso 0.50 1 calc PR D 1
C12D C 0.469(2) 0.4198(19) 0.6423(11) 0.037(5) Uani 0.50 1 d PDU D 1
H12D H 0.4722 0.3713 0.6249 0.044 Uiso 0.50 1 calc PR D 1
H12N H 0.5330 0.4466 0.6603 0.044 Uiso 0.50 1 calc PR D 1
C13D C 0.397(2) 0.4062(18) 0.6826(12) 0.038(5) Uani 0.50 1 d PDU D 1
H13D H 0.3324 0.3791 0.6655 0.046 Uiso 0.50 1 calc PR D 1
H13N H 0.4138 0.3749 0.7045 0.046 Uiso 0.50 1 calc PR D 1
N1J N 0.663(3) 0.476(2) 0.4950(12) 0.042(6) Uani 0.50 1 d PGDU E 2
H1JN H 0.6986 0.4832 0.4689 0.050 Uiso 0.50 1 calc PR E 2
C1J C 0.691(2) 0.5240(19) 0.5418(14) 0.042(6) Uani 0.50 1 d PGDU E 2
H1J H 0.7490 0.5637 0.5455 0.050 Uiso 0.50 1 calc PR E 2
C2J C 0.634(2) 0.5133(16) 0.5830(10) 0.044(7) Uani 0.50 1 d PGDU E 2
H2J H 0.6532 0.5458 0.6149 0.052 Uiso 0.50 1 calc PR E 2
C3J C 0.549(2) 0.4551(15) 0.5775(8) 0.046(6) Uani 0.50 1 d PGDU E 2
C4J C 0.5206(18) 0.4076(15) 0.5307(9) 0.043(7) Uani 0.50 1 d PGDU E 2
H4J H 0.4624 0.3679 0.5270 0.051 Uiso 0.50 1 calc PR E 2
C5J C 0.577(3) 0.4183(17) 0.4895(9) 0.046(6) Uani 0.50 1 d PGDU E 2
H5J H 0.5581 0.3858 0.4576 0.055 Uiso 0.50 1 calc PR E 2
N2J N 0.375(2) 0.5996(12) 0.7778(9) 0.045(5) Uani 0.50 1 d PGU E 2
H2JN H 0.3789 0.6383 0.8014 0.054 Uiso 0.50 1 calc PR E 2
C6J C 0.415(2) 0.5470(14) 0.7879(8) 0.050(6) Uani 0.50 1 d PGU E 2
H6J H 0.4474 0.5528 0.8204 0.060 Uiso 0.50 1 calc PR E 2
C7J C 0.409(2) 0.4859(12) 0.7506(10) 0.052(6) Uani 0.50 1 d PGU E 2
H7J H 0.4364 0.4500 0.7576 0.062 Uiso 0.50 1 calc PR E 2
C8J C 0.362(2) 0.4774(12) 0.7032(9) 0.049(5) Uani 0.50 1 d PGDU E 2
C9J C 0.321(2) 0.5300(14) 0.6930(8) 0.047(6) Uani 0.50 1 d PGU E 2
H9J H 0.2891 0.5242 0.6606 0.056 Uiso 0.50 1 calc PR E 2
C10J C 0.328(2) 0.5911(13) 0.7303(10) 0.046(6) Uani 0.50 1 d PGU E 2
H10J H 0.3000 0.6270 0.7234 0.056 Uiso 0.50 1 calc PR E 2
C11J C 0.4965(19) 0.438(2) 0.6251(10) 0.054(6) Uani 0.50 1 d PDU E 2
H11J H 0.4978 0.3905 0.6328 0.065 Uiso 0.50 1 calc PR E 2
H11P H 0.5249 0.4773 0.6552 0.065 Uiso 0.50 1 calc PR E 2
C12J C 0.395(2) 0.436(2) 0.6101(11) 0.058(6) Uani 0.50 1 d PDU E 2
H12J H 0.3673 0.3984 0.5792 0.070 Uiso 0.50 1 calc PR E 2
H12P H 0.3929 0.4844 0.6041 0.070 Uiso 0.50 1 calc PR E 2
C13J C 0.344(3) 0.4154(15) 0.6573(10) 0.068(7) Uani 0.50 1 d PDU E 2
H13J H 0.2738 0.3958 0.6480 0.081 Uiso 0.50 1 calc PR E 2
H13P H 0.3639 0.3753 0.6676 0.081 Uiso 0.50 1 calc PR E 2
N1G N 0.246(2) 0.3259(17) 0.0828(12) 0.100(4) Uani 0.50 1 d PDU F -2
H1GN H 0.1987 0.2911 0.0921 0.120 Uiso 0.50 1 calc PR F -2
C1G C 0.264(2) 0.3237(16) 0.0313(11) 0.100(4) Uani 0.50 1 d PDU F -2
H1G H 0.2260 0.2837 0.0064 0.120 Uiso 0.50 1 calc PR F -2
C2G C 0.336(2) 0.3801(17) 0.0165(8) 0.100(4) Uani 0.50 1 d PDU F -2
H2G H 0.3517 0.3767 -0.0183 0.120 Uiso 0.50 1 calc PR F -2
C3G C 0.386(2) 0.4413(16) 0.0525(8) 0.100(4) Uani 0.50 1 d PDU F -2
C4G C 0.374(3) 0.4404(18) 0.1045(8) 0.100(4) Uani 0.50 1 d PDU F -2
H4G H 0.4145 0.4789 0.1295 0.120 Uiso 0.50 1 calc PR F -2
C5G C 0.303(3) 0.383(2) 0.1194(9) 0.100(4) Uani 0.50 1 d PDU F -2
H5G H 0.2941 0.3829 0.1547 0.120 Uiso 0.50 1 calc PR F -2
C11G C 0.473(2) 0.5091(18) 0.0552(5) 0.100(4) Uani 0.50 1 d PDU F -2
H11G H 0.5254 0.5087 0.0790 0.120 Uiso 0.50 1 calc PR F -2
H11R H 0.4563 0.5549 0.0656 0.120 Uiso 0.50 1 calc PR F -2
C12G C 0.5000 0.5000 0.0000 0.100(4) Uani 0.50 2 d SPDU F -2
H12G H 0.4458 0.4956 -0.0243 0.120 Uiso 0.50 1 calc PR F -2
H12R H 0.5239 0.4574 -0.0094 0.120 Uiso 0.50 1 calc PR F -2
N2G N 0.733(2) 0.6302(19) -0.1260(10) 0.101(4) Uani 0.50 1 d PGU F -2
H2GN H 0.7690 0.6457 -0.1505 0.121 Uiso 0.50 1 calc PR F -2
C10G C 0.755(2) 0.6677(19) -0.0759(11) 0.101(4) Uani 0.50 1 d PGU F -2
H10G H 0.8104 0.7101 -0.0680 0.121 Uiso 0.50 1 calc PR F -2
C9G C 0.698(2) 0.6433(14) -0.0373(10) 0.101(4) Uani 0.50 1 d PGDU F -2
H9G H 0.7135 0.6689 -0.0030 0.121 Uiso 0.50 1 calc PR F -2
C8G C 0.617(2) 0.5813(16) -0.0489(11) 0.101(4) Uani 0.50 1 d PGDU F -2
C7G C 0.594(2) 0.5438(17) -0.0990(11) 0.101(4) Uani 0.50 1 d PGU F -2
H7G H 0.5394 0.5015 -0.1069 0.121 Uiso 0.50 1 calc PR F -2
C6G C 0.652(2) 0.5683(15) -0.1376(10) 0.101(4) Uani 0.50 1 d PGU F -2
H6G H 0.6364 0.5427 -0.1719 0.121 Uiso 0.50 1 calc PR F -2
C13G C 0.580(2) 0.5727(13) 0.0035(11) 0.100(4) Uani 0.50 1 d PDU F -2
H13G H 0.5547 0.6137 0.0167 0.120 Uiso 0.50 1 calc PR F -2
H13R H 0.6328 0.5746 0.0276 0.120 Uiso 0.50 1 calc PR F -2
N1F N 0.269(3) 0.658(3) 0.4162(17) 0.0641(6) Uani 0.25 1 d PGU G -1
H1FN H 0.3215 0.6953 0.4158 0.077 Uiso 0.25 1 calc PR G -1
C1F C 0.235(4) 0.605(3) 0.3726(16) 0.0641(6) Uani 0.25 1 d PGU G -1
H1F H 0.2690 0.6080 0.3424 0.077 Uiso 0.25 1 calc PR G -1
C2F C 0.152(4) 0.5466(19) 0.3732(12) 0.0641(6) Uani 0.25 1 d PGU G -1
H2F H 0.1288 0.5100 0.3435 0.077 Uiso 0.25 1 calc PR G -1
C3F C 0.102(3) 0.542(2) 0.4174(13) 0.0642(5) Uani 0.25 1 d PGDU G -1
C4F C 0.136(4) 0.596(2) 0.4609(13) 0.0641(6) Uani 0.25 1 d PGDU G -1
H4F H 0.1020 0.5925 0.4911 0.077 Uiso 0.25 1 calc PR G -1
C5F C 0.219(4) 0.654(2) 0.4603(13) 0.0641(6) Uani 0.25 1 d PGU G -1
H5F H 0.2422 0.6904 0.4901 0.077 Uiso 0.25 1 calc PR G -1
N2F N -0.247(4) 0.383(3) 0.6121(14) 0.0648(7) Uani 0.25 1 d PGU G -1
H2FN H -0.2730 0.3854 0.6416 0.078 Uiso 0.25 1 calc PR G -1
C6F C -0.283(3) 0.321(3) 0.5740(15) 0.0648(7) Uani 0.25 1 d PGU G -1
H6F H -0.3372 0.2818 0.5799 0.078 Uiso 0.25 1 calc PR G -1
C7F C -0.242(3) 0.317(2) 0.5274(13) 0.0648(6) Uani 0.25 1 d PGU G -1
H7F H -0.2669 0.2748 0.5014 0.078 Uiso 0.25 1 calc PR G -1
C8F C -0.163(3) 0.374(2) 0.5188(14) 0.0647(5) Uani 0.25 1 d PGDU G -1
C9F C -0.126(3) 0.436(2) 0.5569(15) 0.0647(6) Uani 0.25 1 d PGDU G -1
H9F H -0.0727 0.4754 0.5511 0.078 Uiso 0.25 1 calc PR G -1
C10F C -0.168(4) 0.4403(19) 0.6035(13) 0.0648(7) Uani 0.25 1 d PGU G -1
H10F H -0.1429 0.4824 0.6296 0.078 Uiso 0.25 1 calc PR G -1
C11F C 0.0460(8) 0.4799(6) 0.4435(5) 0.0643(7) Uani 0.25 1 d PDU G -1
H11F H 0.0951 0.4573 0.4517 0.077 Uiso 0.25 1 calc PR G -1
H11S H 0.0041 0.4443 0.4150 0.077 Uiso 0.25 1 calc PR G -1
C12F C -0.0170(10) 0.4720(17) 0.4885(6) 0.0645(9) Uani 0.25 1 d PDU G -1
H12F H 0.0218 0.4723 0.5194 0.077 Uiso 0.25 1 calc PR G -1
H12S H -0.0425 0.5140 0.4957 0.077 Uiso 0.25 1 calc PR G -1
C13F C -0.0999(10) 0.4006(17) 0.4766(5) 0.0646(8) Uani 0.25 1 d PDU G -1
H13F H -0.0726 0.3612 0.4626 0.078 Uiso 0.25 1 calc PR G -1
H13S H -0.1421 0.4052 0.4489 0.078 Uiso 0.25 1 calc PR G -1
N1X N 0.269(3) 0.657(2) 0.4195(19) 0.0641(6) Uani 0.25 1 d PGU H -2
H1XN H 0.3166 0.6975 0.4207 0.077 Uiso 0.25 1 calc PR H -2
C1X C 0.254(3) 0.600(2) 0.3777(19) 0.0641(6) Uani 0.25 1 d PGU H -2
H1X H 0.2952 0.6052 0.3504 0.077 Uiso 0.25 1 calc PR H -2
C2X C 0.178(3) 0.535(2) 0.3757(15) 0.0641(6) Uani 0.25 1 d PGU H -2
H2X H 0.1679 0.4965 0.3472 0.077 Uiso 0.25 1 calc PR H -2
C3X C 0.117(3) 0.527(2) 0.4156(16) 0.0642(6) Uani 0.25 1 d PGDU H -2
C4X C 0.132(3) 0.584(2) 0.4574(16) 0.0641(6) Uani 0.25 1 d PGDU H -2
H4X H 0.0909 0.5789 0.4847 0.077 Uiso 0.25 1 calc PR H -2
C5X C 0.208(3) 0.649(2) 0.4594(15) 0.0641(6) Uani 0.25 1 d PGU H -2
H5X H 0.2182 0.6876 0.4880 0.077 Uiso 0.25 1 calc PR H -2
N2X N -0.278(3) 0.359(3) 0.5964(17) 0.0648(7) Uani 0.25 1 d PGU H -2
H2XN H -0.3160 0.3500 0.6214 0.078 Uiso 0.25 1 calc PR H -2
C6X C -0.299(3) 0.312(3) 0.5491(18) 0.0648(7) Uani 0.25 1 d PGU H -2
H6X H -0.3554 0.2707 0.5438 0.078 Uiso 0.25 1 calc PR H -2
C7X C -0.239(3) 0.327(2) 0.5096(14) 0.0648(7) Uani 0.25 1 d PGU H -2
H7X H -0.2538 0.2950 0.4773 0.078 Uiso 0.25 1 calc PR H -2
C8X C -0.157(3) 0.388(3) 0.5175(15) 0.0647(5) Uani 0.25 1 d PGDU H -2
C9X C -0.136(3) 0.435(3) 0.5648(15) 0.0648(6) Uani 0.25 1 d PGDU H -2
H9X H -0.0796 0.4764 0.5701 0.078 Uiso 0.25 1 calc PR H -2
C10X C -0.196(3) 0.420(2) 0.6042(14) 0.0648(6) Uani 0.25 1 d PGU H -2
H10X H -0.1812 0.4521 0.6366 0.078 Uiso 0.25 1 calc PR H -2
C11X C 0.019(2) 0.480(3) 0.4272(16) 0.0643(8) Uani 0.25 1 d PDU H -2
H11X H 0.0122 0.4282 0.4140 0.077 Uiso 0.25 1 calc PR H -2
H11T H -0.0308 0.4931 0.4086 0.077 Uiso 0.25 1 calc PR H -2
C12X C 0.0006(17) 0.489(2) 0.4837(15) 0.0644(9) Uani 0.25 1 d PDU H -2
H12X H 0.0626 0.5068 0.5045 0.077 Uiso 0.25 1 calc PR H -2
H12T H -0.0335 0.5259 0.4923 0.077 Uiso 0.25 1 calc PR H -2
C13X C -0.060(4) 0.416(3) 0.4960(19) 0.0646(7) Uani 0.25 1 d PDU H -2
H13X H -0.0652 0.3812 0.4634 0.077 Uiso 0.25 1 calc PR H -2
H13T H -0.0157 0.4039 0.5192 0.077 Uiso 0.25 1 calc PR H -2
O1W O 0.2611(12) 0.4821(7) 0.9111(6) 0.072(4) Uani 1 1 d D . .
H1W H 0.291(14) 0.521(6) 0.902(8) 0.086 Uiso 1 1 d D . .
H2W H 0.277(16) 0.445(7) 0.908(9) 0.086 Uiso 1 1 d D . .
O2W O 0.1264(10) 0.2499(7) 0.6453(5) 0.058(4) Uani 1 1 d D . .
H3W H 0.152(14) 0.254(12) 0.618(4) 0.070 Uiso 1 1 d D . .
H4W H 0.183(14) 0.232(11) 0.651(7) 0.070 Uiso 1 1 d . . .
O3W O 1.1004(12) 0.2648(9) 0.8578(6) 0.070(4) Uani 1 1 d . . .
H5W H 1.159(17) 0.297(13) 0.862(9) 0.085 Uiso 1 1 d . . .
H6W H 1.085(16) 0.238(13) 0.883(9) 0.085 Uiso 1 1 d . . .
O4W O 0.6434(10) 1.2823(8) -0.0807(5) 0.069(4) Uani 1 1 d . . .
O5W O 0.7820(9) 0.4974(6) 0.4198(5) 0.058(4) Uani 1 1 d . . .
O6W O 0.3270(8) 0.7192(6) 0.8244(4) 0.048(3) Uani 1 1 d . . .
O7W O -0.3680(9) 0.3788(7) 0.8538(5) 0.064(4) Uani 1 1 d . . .
O8W O 0.7300(9) -0.2090(7) 1.3057(5) 0.061(4) Uani 1 1 d . . .
O9W O 0.7566(10) 1.1029(9) 0.8640(6) 0.085(5) Uani 1 1 d . . .
O10W O 0.1570(11) 0.7287(9) 0.9773(8) 0.097(6) Uani 1 1 d . . .
O11W O 0.0224(13) 0.6565(10) 1.1143(6) 0.095(5) Uani 1 1 d . . .
O12W O 1.0963(11) 0.2092(11) 0.9466(6) 0.095(5) Uani 1 1 d . . .
O13W O 0.5992(12) -0.2089(9) 1.3752(6) 0.087(5) Uani 1 1 d . . .
O1WA O -0.0011(15) 0.7714(13) 0.9613(9) 0.134(8) Uani 1 1 d . I 1
O2WA O 0.809(3) 1.248(2) -0.0827(11) 0.062(9) Uani 0.60 1 d P J 1
O3WA O 0.9753(19) 0.0914(11) 1.0241(7) 0.066(6) Uani 0.70 1 d P K 1
O4WA O 1.4312(18) 0.2464(11) 0.4522(8) 0.069(7) Uani 0.60 1 d P L 1
O5WA O 0.5699(19) 1.1790(16) 0.4542(11) 0.129(9) Uani 0.80 1 d P M 1
O6WA O 0.664(3) 1.2826(16) 0.4019(9) 0.079(8) Uani 0.70 1 d P N 1
O7WA O 1.337(2) 0.2595(16) 0.5407(10) 0.065(8) Uani 0.60 1 d P O 1
O8WA O 0.4263(19) 0.8002(15) 0.4404(10) 0.127(9) Uani 0.80 1 d P P 1
O9WA O -0.019(3) 0.730(3) 0.8518(16) 0.074(16) Uani 0.40 1 d P Q 1
O1AW O 1.181(11) -0.376(5) 0.609(4) 0.29(7) Uani 0.50 1 d P R 1
O2AW O 0.182(2) 1.289(2) 0.3879(11) 0.071(10) Uani 0.50 1 d P S 1
O3AW O 0.305(5) 1.409(4) 0.239(3) 0.073(19) Uani 0.30 1 d PU T 1
O4AW O 0.138(3) 1.390(2) 0.3291(16) 0.125(15) Uani 0.50 1 d P U 1
O5AW O 0.338(3) 1.554(2) 0.2613(19) 0.060(13) Uani 0.30 1 d P V 1
O6AW O 0.440(5) -0.303(4) 1.296(3) 0.07(2) Uani 0.25 1 d PU W 1
O7AW O 0.149(3) 1.458(2) 0.231(2) 0.070(13) Uani 0.30 1 d PU X 1
O8AW O 0.646(4) 0.604(3) -0.045(2) 0.027(15) Uiso 0.15 1 d P Y 1
O1WB O 0.488(2) 1.0965(17) 0.5024(9) 0.070(8) Uani 0.50 1 d P Z 2
O2WB O 0.171(2) 1.2971(17) 0.2042(10) 0.077(9) Uani 0.50 1 d P A 2
O3WB O -0.109(3) 0.776(3) 0.889(2) 0.124(17) Uani 0.40 1 d PU B 2
O4WB O 0.343(2) 1.467(3) 0.2578(16) 0.079(12) Uani 0.40 1 d P C 2
O5WB O 0.904(3) 0.056(3) 1.0235(17) 0.061(13) Uani 0.30 1 d PU D 2
O6WB O 0.779(4) 1.233(3) -0.107(2) 0.076(16) Uani 0.40 1 d P E 2
O7WB O 1.158(4) -0.377(3) 0.6132(18) 0.080(13) Uani 0.50 1 d PU F 2
O8WB O 0.025(5) 0.718(3) 0.868(3) 0.075(19) Uani 0.30 1 d P G 2
O9WB O 0.570(4) 1.236(3) 0.5014(19) 0.047(15) Uani 0.20 1 d PU H 2
O1BW O 0.371(4) 1.615(3) 0.298(2) 0.066(15) Uani 0.25 1 d PU I 2
O2BW O 0.916(5) 1.282(4) -0.041(2) 0.040(18) Uani 0.15 1 d PU J 2
O3BW O 0.182(9) 1.321(7) 0.371(5) 0.11(4) Uani 0.20 1 d PU K 2
O4BW O 1.318(3) 0.304(3) 0.465(2) 0.054(13) Uani 0.25 1 d PU L 2
O5BW O 0.627(16) 1.279(13) 0.407(8) 0.30(11) Uani 0.30 1 d PU M 2
O6BW O 1.392(10) 0.271(7) 0.538(5) 0.06(4) Uani 0.15 1 d PU N 2
O7BW O 0.070(5) 1.359(4) 0.377(3) 0.090(19) Uani 0.25 1 d PU O 2
O8BW O 0.413(7) 0.744(5) 0.373(4) 0.10(3) Uani 0.20 1 d PU P 2
O1WC O 1.441(6) 0.248(4) 0.538(2) 0.11(2) Uani 0.30 1 d PU Q 3
O2WC O 0.255(6) 1.517(4) 0.297(3) 0.08(2) Uani 0.20 1 d P R 3
O3WC O 0.017(6) 0.411(5) 0.422(3) 0.07(2) Uani 0.15 1 d PU S 3
O4WC O 0.290(11) 0.675(8) 0.430(6) 0.06(4) Uiso 0.10 1 d P T 3
O5WC O 0.281(5) 1.405(4) 0.265(3) 0.08(2) Uani 0.30 1 d PU U 3
O6WC O 0.193(4) 1.345(4) 0.309(2) 0.050(16) Uani 0.20 1 d PU V 3
O7WC O 0.415(4) 0.699(3) 0.323(2) 0.054(14) Uani 0.30 1 d PU W 3
O8WC O 0.701(5) 1.346(4) 0.376(2) 0.058(18) Uani 0.20 1 d PU X 3
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
O1 C1 C2 119.2(14) . 2_675
O1 C1 C6 120.8(14) . .
C2 C1 C6 120.0(14) 2_675 .
C3 C2 C1 119.0(14) 2_675 2_675
C3 C2 C28 119.1(15) 2_675 .
C1 C2 C28 121.9(15) 2_675 .
C4 C3 C2 121.4(15) . 2_675
C4 C3 H3M 119.3 . .
C2 C3 H3M 119.3 2_675 .
C3 C4 C5 119.4(14) . .
C3 C4 S1 122.2(12) . .
C5 C4 S1 118.4(12) . .
C6 C5 C4 121.1(14) . .
C6 C5 H5M 119.4 . .
C4 C5 H5M 119.4 . .
C5 C6 C1 119.1(14) . .
C5 C6 C7 117.7(13) . .
C1 C6 C7 123.1(13) . .
C6 C7 C9 111.9(11) . .
C6 C7 H7M 109.2 . .
C9 C7 H7M 109.2 . .
C6 C7 H7U 109.2 . .
C9 C7 H7U 109.2 . .
H7M C7 H7U 107.9 . .
O5 C8 C9 121.0(13) . .
O5 C8 C13 118.9(13) . .
C9 C8 C13 120.1(13) . .
C10 C9 C8 118.8(14) . .
C10 C9 C7 119.0(13) . .
C8 C9 C7 122.1(12) . .
C9 C10 C11 121.2(15) . .
C9 C10 H10M 119.4 . .
C11 C10 H10M 119.4 . .
C12 C11 C10 119.4(14) . .
C12 C11 S2 122.3(12) . .
C10 C11 S2 118.3(12) . .
C11 C12 C13 120.7(15) . .
C11 C12 H12M 119.6 . .
C13 C12 H12M 119.6 . .
C12 C13 C8 119.7(14) . .
C12 C13 C14 121.3(14) . .
C8 C13 C14 119.0(13) . .
C13 C14 C16 115.7(13) . .
C13 C14 H14M 108.4 . .
C16 C14 H14M 108.4 . .
C13 C14 H14U 108.4 . .
C16 C14 H14U 108.4 . .
H14M C14 H14U 107.4 . .
O9 C15 C20 115.7(13) . .
O9 C15 C16 123.1(14) . .
C20 C15 C16 121.2(13) . .
C15 C16 C17 118.4(14) . .
C15 C16 C14 122.3(13) . .
C17 C16 C14 119.3(13) . .
C18 C17 C16 120.6(14) . .
C18 C17 H17M 119.7 . .
C16 C17 H17M 119.7 . .
C17 C18 C19 120.7(14) . .
C17 C18 S3 119.8(11) . .
C19 C18 S3 119.5(12) . .
C20 C19 C18 118.4(15) . .
C20 C19 H19M 120.8 . .
C18 C19 H19M 120.8 . .
C15 C20 C19 120.5(14) . .
C15 C20 C21 118.6(14) . .
C19 C20 C21 120.9(15) . .
C23 C21 C20 115.1(13) . .
C23 C21 H21M 108.5 . .
C20 C21 H21M 108.5 . .
C23 C21 H21U 108.5 . .
C20 C21 H21U 108.5 . .
H21M C21 H21U 107.5 . .
O13 C22 C23 124.2(14) . .
O13 C22 C27 115.1(13) . .
C23 C22 C27 120.6(15) . .
C22 C23 C24 118.3(14) . .
C22 C23 C21 120.3(14) . .
C24 C23 C21 121.5(13) . .
C25 C24 C23 121.2(13) . .
C25 C24 H24M 119.4 . .
C23 C24 H24M 119.4 . .
C24 C25 C26 119.3(15) . .
C24 C25 S4 119.8(12) . .
C26 C25 S4 120.6(12) . .
C27 C26 C25 120.1(15) . .
C27 C26 H26M 120.0 . .
C25 C26 H26M 120.0 . .
C26 C27 C22 120.4(14) . .
C26 C27 C28 122.1(14) . .
C22 C27 C28 117.5(13) . .
C2 C28 C27 113.4(13) . .
C2 C28 H28M 108.9 . .
C27 C28 H28M 108.9 . .
C2 C28 H28U 108.9 . .
C27 C28 H28U 108.9 . .
H28M C28 H28U 107.7 . .
C8 O5 H5H 109.5 . .
C15 O9 H9H 109.5 . .
C22 O13 H13H 109.5 . .
O3 S1 O4 115.6(9) . .
O3 S1 O2 111.6(10) . .
O4 S1 O2 108.5(9) . .
O3 S1 C4 106.7(8) . .
O4 S1 C4 106.2(7) . .
O2 S1 C4 107.8(8) . .
O7 S2 O6 112.2(7) . .
O7 S2 O8 111.2(7) . .
O6 S2 O8 113.2(7) . .
O7 S2 C11 106.2(7) . .
O6 S2 C11 107.2(7) . .
O8 S2 C11 106.4(7) . .
O12 S3 O11 112.7(9) . .
O12 S3 O10 113.5(11) . .
O11 S3 O10 110.2(9) . .
O12 S3 C18 107.4(7) . .
O11 S3 C18 107.2(8) . .
O10 S3 C18 105.4(8) . .
O16 S4 O15 112.5(7) . .
O16 S4 O14 112.2(7) . .
O15 S4 O14 112.3(7) . .
O16 S4 C25 107.5(7) . .
O15 S4 C25 105.4(7) . .
O14 S4 C25 106.4(7) . .
O18 S5 O20 113.9(10) . .
O18 S5 O19 112.3(9) . .
O20 S5 O19 109.7(9) . .
O18 S5 C32 107.4(6) . .
O20 S5 C32 106.6(6) . .
O19 S5 C32 106.5(6) . .
O17 C29 C34 122.2(13) . .
O17 C29 C30 117.3(12) . .
C34 C29 C30 120.5(14) . .
C31 C30 C29 119.1(14) . .
C31 C30 C35 120.4(14) . .
C29 C30 C35 120.5(14) . .
C30 C31 C32 120.7(15) . .
C30 C31 H31M 119.7 . .
C32 C31 H31M 119.7 . .
C33 C32 C31 119.1(15) . .
C33 C32 S5 122.6(12) . .
C31 C32 S5 118.3(12) . .
C32 C33 C34 121.6(14) . .
C32 C33 H33M 119.2 . .
C34 C33 H33M 119.2 . .
C33 C34 C29 118.9(14) . .
C33 C34 C56 120.2(11) . .
C29 C34 C56 120.7(12) . .
C41 C35 C30 115.5(11) . .
C41 C35 H35M 108.4 . .
C30 C35 H35M 108.4 . .
C41 C35 H35U 108.4 . .
C30 C35 H35U 108.4 . .
H35M C35 H35U 107.5 . .
O21 C36 C37 124.6(13) . .
O21 C36 C41 114.0(13) . .
C37 C36 C41 121.4(14) . .
C36 C37 C38 118.5(14) . .
C36 C37 C42 118.8(13) . .
C38 C37 C42 122.7(14) . .
C39 C38 C37 121.1(15) . .
C39 C38 H38M 119.4 . .
C37 C38 H38M 119.4 . .
C38 C39 C40 119.5(16) . .
C38 C39 S6 122.1(13) . .
C40 C39 S6 118.2(13) . .
C39 C40 C41 122.1(16) . .
C39 C40 H40M 119.0 . .
C41 C40 H40M 119.0 . .
C40 C41 C36 117.5(14) . .
C40 C41 C35 123.9(13) . .
C36 C41 C35 118.6(13) . .
C48 C42 C37 114.9(13) . .
C48 C42 H42M 108.5 . .
C37 C42 H42M 108.5 . .
C48 C42 H42U 108.5 . .
C37 C42 H42U 108.5 . .
H42M C42 H42U 107.5 . .
O25 C43 C48 116.3(13) . .
O25 C43 C44 121.4(13) . 2_756
C48 C43 C44 122.3(14) . 2_756
C45 C44 C43 117.7(14) . 2_756
C45 C44 C49 119.8(13) . .
C43 C44 C49 122.4(13) 2_756 .
C44 C45 C46 120.9(14) . .
C44 C45 H45M 119.5 . .
C46 C45 H45M 119.5 . .
C47 C46 C45 120.1(14) 2_756 .
C47 C46 S7 120.9(12) 2_756 .
C45 C46 S7 118.9(12) . .
C46 C47 C48 120.5(14) 2_756 .
C46 C47 H47M 119.7 2_756 .
C48 C47 H47M 119.7 . .
C43 C48 C47 118.4(14) . .
C43 C48 C42 121.1(13) . .
C47 C48 C42 120.5(14) . .
C55 C49 C44 115.5(12) . .
C55 C49 H49M 108.4 . .
C44 C49 H49M 108.4 . .
C55 C49 H49U 108.4 . .
C44 C49 H49U 108.4 . .
H49M C49 H49U 107.5 . .
O29 C50 C55 119.5(13) . .
O29 C50 C51 120.2(13) . .
C55 C50 C51 120.2(12) . .
C52 C51 C50 118.8(14) . .
C52 C51 C56 120.7(13) . .
C50 C51 C56 120.4(12) . .
C51 C52 C53 121.0(14) . .
C51 C52 H52M 119.5 . .
C53 C52 H52M 119.5 . .
C54 C53 C52 120.1(14) . .
C54 C53 S8A 116.3(15) . .
C52 C53 S8A 123.5(15) . .
C54 C53 S8B 122.9(15) . .
C52 C53 S8B 117.0(15) . .
S8A C53 S8B 8.7(17) . .
C53 C54 C55 120.3(15) . .
C53 C54 H54M 119.8 . .
C55 C54 H54M 119.8 . .
C54 C55 C50 119.6(14) . .
C54 C55 C49 120.2(14) . .
C50 C55 C49 120.3(13) . .
C51 C56 C34 116.1(11) . .
C51 C56 H56M 108.3 . .
C34 C56 H56M 108.3 . .
C51 C56 H56U 108.3 . .
C34 C56 H56U 108.3 . .
H56M C56 H56U 107.4 . .
C36 O21 H21H 109.5 . .
C43 O25 H25H 109.5 . .
O27 S7 O28 112.2(10) . .
O27 S7 O26 111.9(11) . .
O28 S7 O26 111.6(8) . .
O27 S7 C46 106.2(8) . .
O28 S7 C46 107.8(8) . .
O26 S7 C46 106.8(8) . .
C50 O29 H29H 109.5 . .
O22 S6 O23 113.6(9) . .
O22 S6 O24 113.4(10) . .
O23 S6 O24 110.7(9) . .
O22 S6 C39 107.2(8) . .
O23 S6 C39 105.0(8) . .
O24 S6 C39 106.2(8) . .
O32A S8A O31A 111(3) . .
O32A S8A O30A 114(4) . .
O31A S8A O30A 111(3) . .
O32A S8A C53 108(4) . .
O31A S8A C53 106(3) . .
O30A S8A C53 106(3) . .
O30B S8B O32B 109(4) . .
O30B S8B O31B 114(2) . .
O32B S8B O31B 114(3) . .
O30B S8B C53 108(3) . .
O32B S8B C53 104(4) . .
O31B S8B C53 107(2) . .
C1A N1A C5A 122.2(19) . .
C1A N1A H1AN 118.9 . .
C5A N1A H1AN 118.9 . .
N1A C1A C2A 121(2) . .
N1A C1A H1A 119.5 . .
C2A C1A H1A 119.5 . .
C1A C2A C3A 119.7(18) . .
C1A C2A H2A 120.2 . .
C3A C2A H2A 120.2 . .
C4A C3A C2A 117(2) . .
C4A C3A C11A 120.7(19) . .
C2A C3A C11A 122.0(18) . .
C5A C4A C3A 121(2) . .
C5A C4A H4A 119.4 . .
C3A C4A H4A 119.4 . .
N1A C5A C4A 118.6(18) . .
N1A C5A H5A 120.7 . .
C4A C5A H5A 120.7 . .
C6A N2A C10A 122.1(18) . .
C6A N2A H2AN 119.0 . .
C10A N2A H2AN 119.0 . .
N2A C6A C7A 121(2) . .
N2A C6A H6A 119.4 . .
C7A C6A H6A 119.4 . .
C8A C7A C6A 121(2) . .
C8A C7A H7A 119.6 . .
C6A C7A H7A 119.6 . .
C7A C8A C9A 117(2) . .
C7A C8A C13A 114(2) . .
C9A C8A C13A 129(2) . .
C10A C9A C8A 120(2) . .
C10A C9A H9A 119.8 . .
C8A C9A H9A 119.8 . .
N2A C10A C9A 118(2) . .
N2A C10A H10A 121.0 . .
C9A C10A H10A 121.0 . .
C3A C11A C12A 118.4(18) . .
C3A C11A H11A 107.7 . .
C12A C11A H11A 107.7 . .
C3A C11A H11I 107.7 . .
C12A C11A H11I 107.7 . .
H11A C11A H11I 107.1 . .
C13A C12A C11A 109.6(17) . .
C13A C12A H12A 109.8 . .
C11A C12A H12A 109.8 . .
C13A C12A H12I 109.8 . .
C11A C12A H12I 109.8 . .
H12A C12A H12I 108.2 . .
C8A C13A C12A 108.7(18) . .
C8A C13A H13A 109.9 . .
C12A C13A H13A 109.9 . .
C8A C13A H13I 109.9 . .
C12A C13A H13I 109.9 . .
H13A C13A H13I 108.3 . .
C1B N1B C5B 119.9(15) . .
C1B N1B H1BN 120.0 . .
C5B N1B H1BN 120.0 . .
N1B C1B C2B 120.5(18) . .
N1B C1B H1B 119.8 . .
C2B C1B H1B 119.8 . .
C3B C2B C1B 121.3(17) . .
C3B C2B H2B 119.3 . .
C1B C2B H2B 119.3 . .
C2B C3B C4B 118.2(17) . .
C2B C3B C11B 120.2(18) . .
C4B C3B C11B 121.6(19) . .
C5B C4B C3B 119(2) . .
C5B C4B H4B 120.4 . .
C3B C4B H4B 120.4 . .
N1B C5B C4B 120.8(18) . .
N1B C5B H5B 119.6 . .
C4B C5B H5B 119.6 . .
C6B N2B C10B 121.8(15) . .
C6B N2B H2BN 119.1 . .
C10B N2B H2BN 119.1 . .
N2B C6B C7B 120.8(16) . .
N2B C6B H6B 119.6 . .
C7B C6B H6B 119.6 . .
C6B C7B C8B 120.1(16) . .
C6B C7B H7B 120.0 . .
C8B C7B H7B 120.0 . .
C7B C8B C9B 117.7(16) . .
C7B C8B C13B 121.5(16) . .
C9B C8B C13B 120.8(17) . .
C10B C9B C8B 120.0(17) . .
C10B C9B H9B 120.0 . .
C8B C9B H9B 120.0 . .
N2B C10B C9B 119.7(17) . .
N2B C10B H10B 120.2 . .
C9B C10B H10B 120.2 . .
C12B C11B C3B 109.8(15) . .
C12B C11B H11B 109.7 . .
C3B C11B H11B 109.7 . .
C12B C11B H11O 109.7 . .
C3B C11B H11O 109.7 . .
H11B C11B H11O 108.2 . .
C11B C12B C13B 110.7(14) . .
C11B C12B H12B 109.5 . .
C13B C12B H12B 109.5 . .
C11B C12B H12O 109.5 . .
C13B C12B H12O 109.5 . .
H12B C12B H12O 108.1 . .
C8B C13B C12B 109.7(14) . .
C8B C13B H13B 109.7 . .
C12B C13B H13B 109.7 . .
C8B C13B H13O 109.7 . .
C12B C13B H13O 109.7 . .
H13B C13B H13O 108.2 . .
C1C N1C C5C 120.0 . .
C1C N1C H1CN 120.0 . .
C5C N1C H1CN 120.0 . .
N1C C1C C2C 120.0 . .
N1C C1C H1C 120.0 . .
C2C C1C H1C 120.0 . .
C1C C2C C3C 120.0 . .
C1C C2C H2C 120.0 . .
C3C C2C H2C 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C C11C 138(2) . .
C2C C3C C11C 96.3(19) . .
C3C C4C C5C 120.0 . .
C3C C4C H4C 120.0 . .
C5C C4C H4C 120.0 . .
C4C C5C N1C 120.0 . .
C4C C5C H5C 120.0 . .
N1C C5C H5C 120.0 . .
C6C N2C C10C 120.0 . .
C6C N2C H2CN 120.0 . .
C10C N2C H2CN 120.0 . .
N2C C6C C7C 120.0 . .
N2C C6C H6C 120.0 . .
C7C C6C H6C 120.0 . .
C8C C7C C6C 120.0 . .
C8C C7C H7C 120.0 . .
C6C C7C H7C 120.0 . .
C7C C8C C9C 120.0 . .
C7C C8C C13C 119(2) . .
C9C C8C C13C 121(2) . .
C8C C9C C10C 120.0 . .
C8C C9C H9C 120.0 . .
C10C C9C H9C 120.0 . .
C9C C10C N2C 120.0 . .
C9C C10C H10C 120.0 . .
N2C C10C H10C 120.0 . .
C3C C11C C12C 97.9(18) . .
C3C C11C H11C 112.2 . .
C12C C11C H11C 112.2 . .
C3C C11C H11Y 112.2 . .
C12C C11C H11Y 112.2 . .
H11C C11C H11Y 109.8 . .
C11C C12C C13C 108.7(19) . .
C11C C12C H12C 110.0 . .
C13C C12C H12C 110.0 . .
C11C C12C H12Y 110.0 . .
C13C C12C H12Y 110.0 . .
H12C C12C H12Y 108.3 . .
C8C C13C C12C 112(2) . .
C8C C13C H13C 109.2 . .
C12C C13C H13C 109.2 . .
C8C C13C H13Y 109.2 . .
C12C C13C H13Y 109.2 . .
H13C C13C H13Y 107.9 . .
C1Z N1Z C5Z 120.0 . .
C1Z N1Z H1ZN 120.0 . .
C5Z N1Z H1ZN 120.0 . .
C2Z C1Z N1Z 120.0 . .
C2Z C1Z H1Z 120.0 . .
N1Z C1Z H1Z 120.0 . .
C1Z C2Z C3Z 120.0 . .
C1Z C2Z H2Z 120.0 . .
C3Z C2Z H2Z 120.0 . .
C2Z C3Z C4Z 120.0 . .
C2Z C3Z C11Z 117(2) . .
C4Z C3Z C11Z 123(2) . .
C5Z C4Z C3Z 120.0 . .
C5Z C4Z H4Z 120.0 . .
C3Z C4Z H4Z 120.0 . .
C4Z C5Z N1Z 120.0 . .
C4Z C5Z H5Z 120.0 . .
N1Z C5Z H5Z 120.0 . .
C6Z N2Z C10Z 120.0 . .
C6Z N2Z H2ZN 120.0 . .
C10Z N2Z H2ZN 120.0 . .
N2Z C6Z C7Z 120.0 . .
N2Z C6Z H6Z 120.0 . .
C7Z C6Z H6Z 120.0 . .
C8Z C7Z C6Z 120.0 . .
C8Z C7Z H7Z 120.0 . .
C6Z C7Z H7Z 120.0 . .
C7Z C8Z C9Z 120.0 . .
C7Z C8Z C13Z 104(2) . .
C9Z C8Z C13Z 134(2) . .
C8Z C9Z C10Z 120.0 . .
C8Z C9Z H9Z 120.0 . .
C10Z C9Z H9Z 120.0 . .
C9Z C10Z N2Z 120.0 . .
C9Z C10Z H10Z 120.0 . .
N2Z C10Z H10Z 120.0 . .
C12Z C11Z C3Z 116(3) . .
C12Z C11Z H11Z 108.4 . .
C3Z C11Z H11Z 108.4 . .
C12Z C11Z H11L 108.4 . .
C3Z C11Z H11L 108.4 . .
H11Z C11Z H11L 107.4 . .
C11Z C12Z C13Z 121(3) . .
C11Z C12Z H12Z 107.0 . .
C13Z C12Z H12Z 107.0 . .
C11Z C12Z H12L 107.0 . .
C13Z C12Z H12L 107.0 . .
H12Z C12Z H12L 106.7 . .
C12Z C13Z C8Z 121(2) . .
C12Z C13Z H13Z 107.2 . .
C8Z C13Z H13Z 107.2 . .
C12Z C13Z H13L 107.2 . .
C8Z C13Z H13L 107.2 . .
H13Z C13Z H13L 106.8 . .
C1D N1D C5D 120.0 . .
C1D N1D H1DN 120.0 . .
C5D N1D H1DN 120.0 . .
N1D C1D C2D 120.0 . .
N1D C1D H1D 120.0 . .
C2D C1D H1D 120.0 . .
C1D C2D C3D 120.0 . .
C1D C2D H2D 120.0 . .
C3D C2D H2D 120.0 . .
C2D C3D C4D 120.0 . .
C2D C3D C11D 118(2) . .
C4D C3D C11D 122(2) . .
C5D C4D C3D 120.0 . .
C5D C4D H4D 120.0 . .
C3D C4D H4D 120.0 . .
C4D C5D N1D 120.0 . .
C4D C5D H5D 120.0 . .
N1D C5D H5D 120.0 . .
C6D N2D C10D 120.0 . .
C6D N2D H2DN 120.0 . .
C10D N2D H2DN 120.0 . .
C7D C6D N2D 120.0 . .
C7D C6D H6D 120.0 . .
N2D C6D H6D 120.0 . .
C6D C7D C8D 120.0 . .
C6D C7D H7D 120.0 . .
C8D C7D H7D 120.0 . .
C9D C8D C7D 120.0 . .
C9D C8D C13D 113(2) . .
C7D C8D C13D 127(2) . .
C8D C9D C10D 120.0 . .
C8D C9D H9D 120.0 . .
C10D C9D H9D 120.0 . .
C9D C10D N2D 120.0 . .
C9D C10D H10D 120.0 . .
N2D C10D H10D 120.0 . .
C3D C11D C12D 116(2) . .
C3D C11D H11D 108.3 . .
C12D C11D H11D 108.3 . .
C3D C11D H11N 108.3 . .
C12D C11D H11N 108.3 . .
H11D C11D H11N 107.4 . .
C13D C12D C11D 119(2) . .
C13D C12D H12D 107.5 . .
C11D C12D H12D 107.5 . .
C13D C12D H12N 107.5 . .
C11D C12D H12N 107.5 . .
H12D C12D H12N 107.0 . .
C8D C13D C12D 113(3) . .
C8D C13D H13D 109.0 . .
C12D C13D H13D 109.0 . .
C8D C13D H13N 109.0 . .
C12D C13D H13N 109.0 . .
H13D C13D H13N 107.8 . .
C1J N1J C5J 120.0 . .
C1J N1J H1JN 120.0 . .
C5J N1J H1JN 120.0 . .
N1J C1J C2J 120.0 . .
N1J C1J H1J 120.0 . .
C2J C1J H1J 120.0 . .
C3J C2J C1J 120.0 . .
C3J C2J H2J 120.0 . .
C1J C2J H2J 120.0 . .
C2J C3J C4J 120.0 . .
C2J C3J C11J 118(2) . .
C4J C3J C11J 121(2) . .
C5J C4J C3J 120.0 . .
C5J C4J H4J 120.0 . .
C3J C4J H4J 120.0 . .
C4J C5J N1J 120.0 . .
C4J C5J H5J 120.0 . .
N1J C5J H5J 120.0 . .
C6J N2J C10J 120.0 . .
C6J N2J H2JN 120.0 . .
C10J N2J H2JN 120.0 . .
C7J C6J N2J 120.0 . .
C7J C6J H6J 120.0 . .
N2J C6J H6J 120.0 . .
C6J C7J C8J 120.0 . .
C6J C7J H7J 120.0 . .
C8J C7J H7J 120.0 . .
C9J C8J C7J 120.0 . .
C9J C8J C13J 110(3) . .
C7J C8J C13J 130(3) . .
C8J C9J C10J 120.0 . .
C8J C9J H9J 120.0 . .
C10J C9J H9J 120.0 . .
C9J C10J N2J 120.0 . .
C9J C10J H10J 120.0 . .
N2J C10J H10J 120.0 . .
C12J C11J C3J 102(2) . .
C12J C11J H11J 111.3 . .
C3J C11J H11J 111.3 . .
C12J C11J H11P 111.3 . .
C3J C11J H11P 111.3 . .
H11J C11J H11P 109.2 . .
C11J C12J C13J 101(3) . .
C11J C12J H12J 111.6 . .
C13J C12J H12J 111.6 . .
C11J C12J H12P 111.6 . .
C13J C12J H12P 111.6 . .
H12J C12J H12P 109.4 . .
C8J C13J C12J 115(3) . .
C8J C13J H13J 108.4 . .
C12J C13J H13J 108.4 . .
C8J C13J H13P 108.4 . .
C12J C13J H13P 108.4 . .
H13J C13J H13P 107.5 . .
C1G N1G C5G 120.0(2) . .
C1G N1G H1GN 120.0 . .
C5G N1G H1GN 120.0 . .
C2G C1G N1G 120.00(19) . .
C2G C1G H1G 120.0 . .
N1G C1G H1G 120.0 . .
C3G C2G C1G 119.9(3) . .
C3G C2G H2G 120.1 . .
C1G C2G H2G 120.1 . .
C2G C3G C4G 119.5(2) . .
C2G C3G C11G 137.9(15) . .
C4G C3G C11G 100.8(11) . .
C5G C4G C3G 119.8(4) . .
C5G C4G H4G 120.1 . .
C3G C4G H4G 120.1 . .
C4G C5G N1G 120.0(3) . .
C4G C5G H5G 120.0 . .
N1G C5G H5G 120.0 . .
C3G C11G C12G 100.6(14) . .
C3G C11G H11G 111.6 . .
C12G C11G H11G 111.6 . .
C3G C11G H11R 111.6 . .
C12G C11G H11R 111.6 . .
H11G C11G H11R 109.4 . .
C11G C12G C13G 98.5(14) . .
C11G C12G H12G 112.1 . .
C13G C12G H12G 112.1 . .
C11G C12G H12R 112.1 . .
C13G C12G H12R 112.1 . .
H12G C12G H12R 109.7 . .
C10G N2G C6G 120.0 . .
C10G N2G H2GN 120.0 . .
C6G N2G H2GN 120.0 . .
N2G C10G C9G 120.0 . .
N2G C10G H10G 120.0 . .
C9G C10G H10G 120.0 . .
C8G C9G C10G 120.0 . .
C8G C9G H9G 120.0 . .
C10G C9G H9G 120.0 . .
C9G C8G C7G 120.0 . .
C9G C8G C13G 102.4(11) . .
C7G C8G C13G 137.5(11) . .
C6G C7G C8G 120.0 . .
C6G C7G H7G 120.0 . .
C8G C7G H7G 120.0 . .
C7G C6G N2G 120.0 . .
C7G C6G H6G 120.0 . .
N2G C6G H6G 120.0 . .
C8G C13G C12G 110.4(16) . .
C8G C13G H13G 109.6 . .
C12G C13G H13G 109.6 . .
C8G C13G H13R 109.6 . .
C12G C13G H13R 109.6 . .
H13G C13G H13R 108.1 . .
C1F N1F C5F 120.0 . .
C1F N1F H1FN 120.0 . .
C5F N1F H1FN 120.0 . .
N1F C1F C2F 120.0 . .
N1F C1F H1F 120.0 . .
C2F C1F H1F 120.0 . .
C3F C2F C1F 120.0 . .
C3F C2F H2F 120.0 . .
C1F C2F H2F 120.0 . .
C2F C3F C4F 120.0 . .
C2F C3F C11F 135(2) . .
C4F C3F C11F 98.0(12) . .
C3F C4F C5F 120.0 . .
C3F C4F H4F 120.0 . .
C5F C4F H4F 120.0 . .
C4F C5F N1F 120.0 . .
C4F C5F H5F 120.0 . .
N1F C5F H5F 120.0 . .
C6F N2F C10F 120.0 . .
C6F N2F H2FN 120.0 . .
C10F N2F H2FN 120.0 . .
C7F C6F N2F 120.0 . .
C7F C6F H6F 120.0 . .
N2F C6F H6F 120.0 . .
C8F C7F C6F 120.0 . .
C8F C7F H7F 120.0 . .
C6F C7F H7F 120.0 . .
C9F C8F C7F 120.0 . .
C9F C8F C13F 98.5(12) . .
C7F C8F C13F 141.2(13) . .
C8F C9F C10F 120.0 . .
C8F C9F H9F 120.0 . .
C10F C9F H9F 120.0 . .
C9F C10F N2F 120.0 . .
C9F C10F H10F 120.0 . .
N2F C10F H10F 120.0 . .
C3F C11F C12F 137(3) . .
C3F C11F H11F 103.0 . .
C12F C11F H11F 103.0 . .
C3F C11F H11S 103.0 . .
C12F C11F H11S 103.0 . .
H11F C11F H11S 105.1 . .
C13F C12F C11F 110.1(12) . .
C13F C12F H12F 109.6 . .
C11F C12F H12F 109.6 . .
C13F C12F H12S 109.6 . .
C11F C12F H12S 109.6 . .
H12F C12F H12S 108.2 . .
C12F C13F C8F 120(2) . .
C12F C13F H13F 107.4 . .
C8F C13F H13F 107.4 . .
C12F C13F H13S 107.4 . .
C8F C13F H13S 107.4 . .
H13F C13F H13S 106.9 . .
C1X N1X C5X 120.0 . .
C1X N1X H1XN 120.0 . .
C5X N1X H1XN 120.0 . .
N1X C1X C2X 120.0 . .
N1X C1X H1X 120.0 . .
C2X C1X H1X 120.0 . .
C3X C2X C1X 120.0 . .
C3X C2X H2X 120.0 . .
C1X C2X H2X 120.0 . .
C2X C3X C4X 120.0 . .
C2X C3X C11X 140.3(15) . .
C4X C3X C11X 98.2(12) . .
C5X C4X C3X 120.0 . .
C5X C4X H4X 120.0 . .
C3X C4X H4X 120.0 . .
C4X C5X N1X 120.0 . .
C4X C5X H5X 120.0 . .
N1X C5X H5X 120.0 . .
C6X N2X C10X 120.0 . .
C6X N2X H2XN 120.0 . .
C10X N2X H2XN 120.0 . .
N2X C6X C7X 120.0 . .
N2X C6X H6X 120.0 . .
C7X C6X H6X 120.0 . .
C8X C7X C6X 120.0 . .
C8X C7X H7X 120.0 . .
C6X C7X H7X 120.0 . .
C9X C8X C7X 120.0 . .
C9X C8X C13X 97.3(12) . .
C7X C8X C13X 140.2(19) . .
C8X C9X C10X 120.00(5) . .
C8X C9X H9X 120.0 . .
C10X C9X H9X 120.0 . .
C9X C10X N2X 120.0 . .
C9X C10X H10X 120.0 . .
N2X C10X H10X 120.0 . .
C3X C11X C12X 114(2) . .
C3X C11X H11X 108.7 . .
C12X C11X H11X 108.7 . .
C3X C11X H11T 108.7 . .
C12X C11X H11T 108.7 . .
H11X C11X H11T 107.6 . .
C13X C12X C11X 109.9(13) . .
C13X C12X H12X 109.7 . .
C11X C12X H12X 109.7 . .
C13X C12X H12T 109.7 . .
C11X C12X H12T 109.7 . .
H12X C12X H12T 108.2 . .
C8X C13X C12X 135(4) . .
C8X C13X H13X 103.4 . .
C12X C13X H13X 103.4 . .
C8X C13X H13T 103.4 . .
C12X C13X H13T 103.4 . .
H13X C13X H13T 105.2 . .
H1W O1W H2W 127(10) . .
H3W O2W H4W 79(10) . .
H5W O3W H6W 114(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.344(18) .
C1 C2 1.40(2) 2_675
C1 C6 1.42(2) .
C2 C3 1.40(2) 2_675
C2 C1 1.40(2) 2_675
C2 C28 1.51(2) .
C3 C4 1.37(2) .
C3 C2 1.40(2) 2_675
C3 H3M 0.9500 .
C4 C5 1.39(2) .
C4 S1 1.759(16) .
C5 C6 1.38(2) .
C5 H5M 0.9500 .
C6 C7 1.52(2) .
C7 C9 1.55(2) .
C7 H7M 0.9900 .
C7 H7U 0.9900 .
C8 O5 1.352(17) .
C8 C9 1.40(2) .
C8 C13 1.41(2) .
C9 C10 1.39(2) .
C10 C11 1.41(2) .
C10 H10M 0.9500 .
C11 C12 1.37(2) .
C11 S2 1.753(15) .
C12 C13 1.40(2) .
C12 H12M 0.9500 .
C13 C14 1.52(2) .
C14 C16 1.52(2) .
C14 H14M 0.9900 .
C14 H14U 0.9900 .
C15 O9 1.366(17) .
C15 C20 1.39(2) .
C15 C16 1.39(2) .
C16 C17 1.41(2) .
C17 C18 1.38(2) .
C17 H17M 0.9500 .
C18 C19 1.41(2) .
C18 S3 1.759(15) .
C19 C20 1.40(2) .
C19 H19M 0.9500 .
C20 C21 1.53(2) .
C21 C23 1.51(2) .
C21 H21M 0.9900 .
C21 H21U 0.9900 .
C22 O13 1.358(19) .
C22 C23 1.39(2) .
C22 C27 1.40(2) .
C23 C24 1.39(2) .
C24 C25 1.38(2) .
C24 H24M 0.9500 .
C25 C26 1.41(2) .
C25 S4 1.762(16) .
C26 C27 1.35(2) .
C26 H26M 0.9500 .
C27 C28 1.55(2) .
C28 H28M 0.9900 .
C28 H28U 0.9900 .
O2 S1 1.468(14) .
O3 S1 1.437(15) .
O4 S1 1.448(12) .
O5 H5H 0.8400 .
O6 S2 1.4584(17) .
O7 S2 1.457(12) .
O8 S2 1.4632(17) .
O9 H9H 0.8400 .
O10 S3 1.454(15) .
O11 S3 1.441(13) .
O12 S3 1.437(14) .
O13 H13H 0.8400 .
O14 S4 1.466(13) .
O15 S4 1.453(11) .
O16 S4 1.449(11) .
S5 O18 1.430(13) .
S5 O20 1.451(14) .
S5 O19 1.457(13) .
S5 C32 1.761(16) .
C29 O17 1.361(15) .
C29 C34 1.40(2) .
C29 C30 1.41(2) .
C30 C31 1.38(2) .
C30 C35 1.51(2) .
C31 C32 1.41(2) .
C31 H31M 0.9500 .
C32 C33 1.38(2) .
C33 C34 1.39(2) .
C33 H33M 0.9500 .
C34 C56 1.535(16) .
C35 C41 1.50(2) .
C35 H35M 0.9900 .
C35 H35U 0.9900 .
C36 O21 1.359(18) .
C36 C37 1.39(2) .
C36 C41 1.41(2) .
C37 C38 1.39(2) .
C37 C42 1.54(2) .
C38 C39 1.37(2) .
C38 H38M 0.9500 .
C39 C40 1.38(2) .
C39 S6 1.768(17) .
C40 C41 1.38(2) .
C40 H40M 0.9500 .
C42 C48 1.49(2) .
C42 H42M 0.9900 .
C42 H42U 0.9900 .
C43 O25 1.369(17) .
C43 C48 1.39(2) .
C43 C44 1.40(2) 2_756
C44 C45 1.39(2) .
C44 C43 1.40(2) 2_756
C44 C49 1.52(2) .
C45 C46 1.40(2) .
C45 H45M 0.9500 .
C46 C47 1.38(2) 2_756
C46 S7 1.766(15) .
C47 C46 1.38(2) 2_756
C47 C48 1.39(2) .
C47 H47M 0.9500 .
C49 C55 1.51(2) .
C49 H49M 0.9900 .
C49 H49U 0.9900 .
C50 O29 1.345(16) .
C50 C55 1.40(2) .
C50 C51 1.42(2) .
C51 C52 1.38(2) .
C51 C56 1.52(2) .
C52 C53 1.39(2) .
C52 H52M 0.9500 .
C53 C54 1.39(2) .
C53 S8A 1.77(6) .
C53 S8B 1.78(5) .
C54 C55 1.39(2) .
C54 H54M 0.9500 .
C56 H56M 0.9900 .
C56 H56U 0.9900 .
O21 H21H 0.8400 .
O22 S6 1.424(14) .
O23 S6 1.454(14) .
O24 S6 1.483(15) .
O25 H25H 0.8400 .
S7 O27 1.430(15) .
S7 O28 1.437(13) .
S7 O26 1.454(14) .
O29 H29H 0.8400 .
S8A O32A 1.458(2) .
S8A O31A 1.459(2) .
S8A O30A 1.463(2) .
S8B O30B 1.458(2) .
S8B O32B 1.463(2) .
S8B O31B 1.463(2) .
N1A C1A 1.32(2) .
N1A C5A 1.35(2) .
N1A H1AN 0.8800 .
C1A C2A 1.35(3) .
C1A H1A 0.9500 .
C2A C3A 1.42(3) .
C2A H2A 0.9500 .
C3A C4A 1.37(3) .
C3A C11A 1.49(3) .
C4A C5A 1.37(3) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
N2A C6A 1.31(2) .
N2A C10A 1.36(3) .
N2A H2AN 0.8800 .
C6A C7A 1.36(3) .
C6A H6A 0.9500 .
C7A C8A 1.35(3) .
C7A H7A 0.9500 .
C8A C9A 1.42(3) .
C8A C13A 1.52(3) .
C9A C10A 1.37(3) .
C9A H9A 0.9500 .
C10A H10A 0.9500 .
C11A C12A 1.56(3) .
C11A H11A 0.9900 .
C11A H11I 0.9900 .
C12A C13A 1.5200(2) .
C12A H12A 0.9900 .
C12A H12I 0.9900 .
C13A H13A 0.9900 .
C13A H13I 0.9900 .
N1B C1B 1.33(2) .
N1B C5B 1.35(2) .
N1B H1BN 0.8800 .
C1B C2B 1.38(2) .
C1B H1B 0.9500 .
C2B C3B 1.34(3) .
C2B H2B 0.9500 .
C3B C4B 1.40(3) .
C3B C11B 1.54(3) .
C4B C5B 1.38(3) .
C4B H4B 0.9500 .
C5B H5B 0.9500 .
N2B C6B 1.33(2) .
N2B C10B 1.34(2) .
N2B H2BN 0.8800 .
C6B C7B 1.35(2) .
C6B H6B 0.9500 .
C7B C8B 1.39(2) .
C7B H7B 0.9500 .
C8B C9B 1.40(2) .
C8B C13B 1.49(2) .
C9B C10B 1.37(3) .
C9B H9B 0.9500 .
C10B H10B 0.9500 .
C11B C12B 1.53(2) .
C11B H11B 0.9900 .
C11B H11O 0.9900 .
C12B C13B 1.56(2) .
C12B H12B 0.9900 .
C12B H12O 0.9900 .
C13B H13B 0.9900 .
C13B H13O 0.9900 .
N1C C1C 1.3900 .
N1C C5C 1.3900 .
N1C H1CN 0.8800 .
C1C C2C 1.3900 .
C1C H1C 0.9500 .
C2C C3C 1.3900 .
C2C H2C 0.9500 .
C3C C4C 1.3900 .
C3C C11C 1.517(18) .
C4C C5C 1.3900 .
C4C H4C 0.9500 .
C5C H5C 0.9500 .
N2C C6C 1.3900 .
N2C C10C 1.3900 .
N2C H2CN 0.8800 .
C6C C7C 1.3900 .
C6C H6C 0.9500 .
C7C C8C 1.3900 .
C7C H7C 0.9500 .
C8C C9C 1.3900 .
C8C C13C 1.514(18) .
C9C C10C 1.3900 .
C9C H9C 0.9500 .
C10C H10C 0.9500 .
C11C C12C 1.527(19) .
C11C H11C 0.9900 .
C11C H11Y 0.9900 .
C12C C13C 1.531(19) .
C12C H12C 0.9900 .
C12C H12Y 0.9900 .
C13C H13C 0.9900 .
C13C H13Y 0.9900 .
N1Z C1Z 1.3900 .
N1Z C5Z 1.3900 .
N1Z H1ZN 0.8800 .
C1Z C2Z 1.3900 .
C1Z H1Z 0.9500 .
C2Z C3Z 1.3900 .
C2Z H2Z 0.9500 .
C3Z C4Z 1.3900 .
C3Z C11Z 1.525(18) .
C4Z C5Z 1.3900 .
C4Z H4Z 0.9500 .
C5Z H5Z 0.9500 .
N2Z C6Z 1.3900 .
N2Z C10Z 1.3900 .
N2Z H2ZN 0.8800 .
C6Z C7Z 1.3900 .
C6Z H6Z 0.9500 .
C7Z C8Z 1.3900 .
C7Z H7Z 0.9500 .
C8Z C9Z 1.3900 .
C8Z C13Z 1.554(18) .
C9Z C10Z 1.3900 .
C9Z H9Z 0.9500 .
C10Z H10Z 0.9500 .
C11Z C12Z 1.520(2) .
C11Z H11Z 0.9900 .
C11Z H11L 0.9900 .
C12Z C13Z 1.520(2) .
C12Z H12Z 0.9900 .
C12Z H12L 0.9900 .
C13Z H13Z 0.9900 .
C13Z H13L 0.9900 .
N1D C1D 1.3900 .
N1D C5D 1.3900 .
N1D H1DN 0.8800 .
C1D C2D 1.3900 .
C1D H1D 0.9500 .
C2D C3D 1.3900 .
C2D H2D 0.9500 .
C3D C4D 1.3900 .
C3D C11D 1.520(2) .
C4D C5D 1.3900 .
C4D H4D 0.9500 .
C5D H5D 0.9500 .
N2D C6D 1.3900 .
N2D C10D 1.3900 .
N2D H2DN 0.8800 .
C6D C7D 1.3900 .
C6D H6D 0.9500 .
C7D C8D 1.3900 .
C7D H7D 0.9500 .
C8D C9D 1.3900 .
C8D C13D 1.48(3) .
C9D C10D 1.3900 .
C9D H9D 0.9500 .
C10D H10D 0.9500 .
C11D C12D 1.533(19) .
C11D H11D 0.9900 .
C11D H11N 0.9900 .
C12D C13D 1.513(19) .
C12D H12D 0.9900 .
C12D H12N 0.9900 .
C13D H13D 0.9900 .
C13D H13N 0.9900 .
N1J C1J 1.3900 .
N1J C5J 1.3900 .
N1J H1JN 0.8800 .
C1J C2J 1.3900 .
C1J H1J 0.9500 .
C2J C3J 1.3900 .
C2J H2J 0.9500 .
C3J C4J 1.3900 .
C3J C11J 1.520(2) .
C4J C5J 1.3900 .
C4J H4J 0.9500 .
C5J H5J 0.9500 .
N2J C6J 1.3900 .
N2J C10J 1.3900 .
N2J H2JN 0.8800 .
C6J C7J 1.3900 .
C6J H6J 0.9500 .
C7J C8J 1.3900 .
C7J H7J 0.9500 .
C8J C9J 1.3900 .
C8J C13J 1.520(2) .
C9J C10J 1.3900 .
C9J H9J 0.9500 .
C10J H10J 0.9500 .
C11J C12J 1.520(2) .
C11J H11J 0.9900 .
C11J H11P 0.9900 .
C12J C13J 1.520(2) .
C12J H12J 0.9900 .
C12J H12P 0.9900 .
C13J H13J 0.9900 .
C13J H13P 0.9900 .
N1G C1G 1.390(2) .
N1G C5G 1.390(2) .
N1G H1GN 0.8800 .
C1G C2G 1.390(2) .
C1G H1G 0.9500 .
C2G C3G 1.390(2) .
C2G H2G 0.9500 .
C3G C4G 1.398(2) .
C3G C11G 1.520(2) .
C4G C5G 1.390(2) .
C4G H4G 0.9500 .
C5G H5G 0.9500 .
C11G C12G 1.520(2) .
C11G H11G 0.9900 .
C11G H11R 0.9900 .
C12G C13G 1.521(2) .
C12G H12G 0.9900 .
C12G H12R 0.9900 .
N2G C10G 1.3900 .
N2G C6G 1.3900 .
N2G H2GN 0.8800 .
C10G C9G 1.3900 .
C10G H10G 0.9500 .
C9G C8G 1.3900 .
C9G H9G 0.9500 .
C8G C7G 1.3900 .
C8G C13G 1.5200 .
C7G C6G 1.3900 .
C7G H7G 0.9500 .
C6G H6G 0.9500 .
C13G H13G 0.9900 .
C13G H13R 0.9900 .
N1F C1F 1.3900 .
N1F C5F 1.3900 .
N1F H1FN 0.8800 .
C1F C2F 1.3900 .
C1F H1F 0.9500 .
C2F C3F 1.3900 .
C2F H2F 0.9500 .
C3F C4F 1.3900 .
C3F C11F 1.5200 .
C4F C5F 1.3900 .
C4F H4F 0.9500 .
C5F H5F 0.9500 .
N2F C6F 1.3900 .
N2F C10F 1.3900 .
N2F H2FN 0.8800 .
C6F C7F 1.3900 .
C6F H6F 0.9500 .
C7F C8F 1.3900 .
C7F H7F 0.9500 .
C8F C9F 1.3900 .
C8F C13F 1.5200 .
C9F C10F 1.3900 .
C9F H9F 0.9500 .
C10F H10F 0.9500 .
C11F C12F 1.5201(2) .
C11F H11F 0.9900 .
C11F H11S 0.9900 .
C12F C13F 1.5200(4) .
C12F H12F 0.9900 .
C12F H12S 0.9900 .
C13F H13F 0.9900 .
C13F H13S 0.9900 .
N1X C1X 1.3900 .
N1X C5X 1.3900 .
N1X H1XN 0.8800 .
C1X C2X 1.3900 .
C1X H1X 0.9500 .
C2X C3X 1.3900 .
C2X H2X 0.9500 .
C3X C4X 1.3900 .
C3X C11X 1.5200 .
C4X C5X 1.3900 .
C4X H4X 0.9500 .
C5X H5X 0.9500 .
N2X C6X 1.3900 .
N2X C10X 1.3900 .
N2X H2XN 0.8800 .
C6X C7X 1.3900 .
C6X H6X 0.9500 .
C7X C8X 1.3900 .
C7X H7X 0.9500 .
C8X C9X 1.3900 .
C8X C13X 1.5200 .
C9X C10X 1.3900 .
C9X H9X 0.9500 .
C10X H10X 0.9500 .
C11X C12X 1.5201(2) .
C11X H11X 0.9900 .
C11X H11T 0.9900 .
C12X C13X 1.5200(4) .
C12X H12X 0.9900 .
C12X H12T 0.9900 .
C13X H13X 0.9900 .
C13X H13T 0.9900 .
O1W H1W 0.820(3) .
O1W H2W 0.820(2) .
O2W H3W 0.820(3) .
O2W H4W 1.0(2) .
O3W H5W 0.9(2) .
O3W H6W 0.9(2) .
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
O5 H5H O1 0.84 1.80 2.442(15) 132.0 .
O9 H9H O5 0.84 1.80 2.555(14) 148.9 .
O13 H13H O32A 0.84 1.88 2.63(8) 147.6 2_666
O13 H13H O32B 0.84 2.08 2.79(8) 141.9 2_666
O21 H21H O8 0.84 1.96 2.722(10) 150.9 1_545
O25 H25H O29 0.84 1.72 2.554(14) 170.5 2_756
O29 H29H O17 0.84 1.61 2.436(14) 169.1 .
N1A H1AN O2W 0.88 1.88 2.714(17) 158.7 .
N2A H2AN O1W 0.88 1.80 2.666(15) 166.6 2_567
N1B H1BN O1 0.88 1.83 2.684(13) 162.7 2_666
N2B H2BN O8W 0.88 1.88 2.748(14) 169.8 .
N1C H1CN O17 0.88 1.83 2.71(2) 171.4 2_766
N2C H2CN O9W 0.88 1.66 2.516(18) 164.8 .
N1Z H1ZN O9W 0.88 1.92 2.746(18) 156.6 .
N2Z H2ZN O17 0.88 1.88 2.67(2) 147.8 2_766
N1D H1DN O5W 0.88 1.67 2.53(2) 163.9 .
N2D H2DN O6W 0.88 1.85 2.723(18) 169.5 .
N1J H1JN O5W 0.88 1.80 2.674(19) 174.3 .
N2J H2JN O6W 0.88 1.96 2.733(19) 145.8 .
N2J H2JN O15 0.88 2.58 3.03(2) 112.6 2_676
N1G H1GN O3WB 0.88 1.70 2.58(5) 179.1 2_566
N2G H2GN O2WB 0.88 2.00 2.86(3) 162.3 2_675
N1F H1FN O8WA 0.88 2.13 2.97(4) 157.9 .
N2F H2FN O7WC 0.88 2.52 3.19(6) 133.6 2_566
N1X H1XN O8BW 0.88 2.01 2.73(10) 137.4 .
N2X H2XN O8BW 0.88 1.97 2.60(10) 127.2 2_566
N2X H2XN O1BW 0.88 2.37 3.18(7) 152.0 2_576
O1W H1W O15 0.820(3) 1.92(6) 2.721(13) 167(23) 2_676
O1W H2W O4 0.820(2) 1.94(13) 2.669(13) 148(23) 2_666
O2W H3W O24 0.820(3) 2.02(11) 2.769(16) 151(22) 1_455
O2W H4W O8W 1.0(2) 1.9(2) 2.839(19) 151(16) 2_657
O3W H5W O4 0.9(2) 1.9(2) 2.788(17) 173(22) 2_766
O3W H6W O12W 0.9(2) 1.9(2) 2.75(2) 158(22) .
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
C2 C3 C4 C5 -2(2) 2_675 .
C2 C3 C4 S1 179.0(12) 2_675 .
C3 C4 C5 C6 4(2) . .
S1 C4 C5 C6 -177.8(12) . .
C4 C5 C6 C1 -2(2) . .
C4 C5 C6 C7 174.1(13) . .
O1 C1 C6 C5 179.3(13) . .
C2 C1 C6 C5 0(2) 2_675 .
O1 C1 C6 C7 3(2) . .
C2 C1 C6 C7 -176.1(13) 2_675 .
C5 C6 C7 C9 100.3(14) . .
C1 C6 C7 C9 -83.3(17) . .
O5 C8 C9 C10 177.9(13) . .
C13 C8 C9 C10 -2(2) . .
O5 C8 C9 C7 -4(2) . .
C13 C8 C9 C7 176.0(14) . .
C6 C7 C9 C10 -97.8(15) . .
C6 C7 C9 C8 84.5(17) . .
C8 C9 C10 C11 2(2) . .
C7 C9 C10 C11 -175.5(13) . .
C9 C10 C11 C12 -1(2) . .
C9 C10 C11 S2 180.0(11) . .
C10 C11 C12 C13 -2(2) . .
S2 C11 C12 C13 177.6(11) . .
C11 C12 C13 C8 3(2) . .
C11 C12 C13 C14 -177.7(14) . .
O5 C8 C13 C12 179.7(13) . .
C9 C8 C13 C12 -1(2) . .
O5 C8 C13 C14 0(2) . .
C9 C8 C13 C14 179.6(14) . .
C12 C13 C14 C16 -89.4(17) . .
C8 C13 C14 C16 90.4(17) . .
O9 C15 C16 C17 -178.4(14) . .
C20 C15 C16 C17 3(2) . .
O9 C15 C16 C14 4(2) . .
C20 C15 C16 C14 -175.2(14) . .
C13 C14 C16 C15 -84.0(18) . .
C13 C14 C16 C17 98.0(17) . .
C15 C16 C17 C18 0(2) . .
C14 C16 C17 C18 178.1(14) . .
C16 C17 C18 C19 -2(2) . .
C16 C17 C18 S3 176.3(12) . .
C17 C18 C19 C20 1(2) . .
S3 C18 C19 C20 -177.2(12) . .
O9 C15 C20 C19 177.4(13) . .
C16 C15 C20 C19 -4(2) . .
O9 C15 C20 C21 0(2) . .
C16 C15 C20 C21 178.6(14) . .
C18 C19 C20 C15 2(2) . .
C18 C19 C20 C21 179.3(14) . .
C15 C20 C21 C23 -70.2(19) . .
C19 C20 C21 C23 112.2(17) . .
O13 C22 C23 C24 179.9(14) . .
C27 C22 C23 C24 2(2) . .
O13 C22 C23 C21 0(2) . .
C27 C22 C23 C21 -177.5(14) . .
C20 C21 C23 C22 162.2(14) . .
C20 C21 C23 C24 -18(2) . .
C22 C23 C24 C25 -1(2) . .
C21 C23 C24 C25 179.4(14) . .
C23 C24 C25 C26 -1(2) . .
C23 C24 C25 S4 -175.7(12) . .
C24 C25 C26 C27 1(2) . .
S4 C25 C26 C27 175.5(12) . .
C25 C26 C27 C22 1(2) . .
C25 C26 C27 C28 179.9(14) . .
O13 C22 C27 C26 179.7(14) . .
C23 C22 C27 C26 -3(2) . .
O13 C22 C27 C28 1(2) . .
C23 C22 C27 C28 178.4(14) . .
C3 C2 C28 C27 -90.6(18) 2_675 .
C1 C2 C28 C27 90.3(18) 2_675 .
C26 C27 C28 C2 -3(2) . .
C22 C27 C28 C2 176.0(14) . .
C3 C4 S1 O3 -123.9(14) . .
C5 C4 S1 O3 57.5(15) . .
C3 C4 S1 O4 -0.1(16) . .
C5 C4 S1 O4 -178.7(12) . .
C3 C4 S1 O2 116.1(15) . .
C5 C4 S1 O2 -62.5(15) . .
C12 C11 S2 O7 -106.8(13) . .
C10 C11 S2 O7 72.7(13) . .
C12 C11 S2 O6 133.1(13) . .
C10 C11 S2 O6 -47.4(14) . .
C12 C11 S2 O8 11.7(15) . .
C10 C11 S2 O8 -168.8(11) . .
C17 C18 S3 O12 140.0(14) . .
C19 C18 S3 O12 -41.6(16) . .
C17 C18 S3 O11 18.7(15) . .
C19 C18 S3 O11 -162.9(13) . .
C17 C18 S3 O10 -98.7(15) . .
C19 C18 S3 O10 79.7(15) . .
C24 C25 S4 O16 -163.8(12) . .
C26 C25 S4 O16 21.7(15) . .
C24 C25 S4 O15 -43.5(14) . .
C26 C25 S4 O15 141.9(13) . .
C24 C25 S4 O14 75.9(14) . .
C26 C25 S4 O14 -98.6(13) . .
O17 C29 C30 C31 -178.3(13) . .
C34 C29 C30 C31 3(2) . .
O17 C29 C30 C35 3(2) . .
C34 C29 C30 C35 -175.4(14) . .
C29 C30 C31 C32 -1(2) . .
C35 C30 C31 C32 178.1(14) . .
C30 C31 C32 C33 -2(2) . .
C30 C31 C32 S5 178.0(13) . .
O18 S5 C32 C33 -1.1(15) . .
O20 S5 C32 C33 121.4(13) . .
O19 S5 C32 C33 -121.6(13) . .
O18 S5 C32 C31 179.2(11) . .
O20 S5 C32 C31 -58.3(14) . .
O19 S5 C32 C31 58.7(14) . .
C31 C32 C33 C34 1(2) . .
S5 C32 C33 C34 -178.4(12) . .
C32 C33 C34 C29 1(2) . .
C32 C33 C34 C56 176.9(13) . .
O17 C29 C34 C33 178.0(13) . .
C30 C29 C34 C33 -4(2) . .
O17 C29 C34 C56 2(2) . .
C30 C29 C34 C56 -179.2(12) . .
C31 C30 C35 C41 101.1(16) . .
C29 C30 C35 C41 -80.2(18) . .
O21 C36 C37 C38 -177.8(14) . .
C41 C36 C37 C38 1(2) . .
O21 C36 C37 C42 2(2) . .
C41 C36 C37 C42 -179.3(13) . .
C36 C37 C38 C39 -1(2) . .
C42 C37 C38 C39 179.8(14) . .
C37 C38 C39 C40 0(2) . .
C37 C38 C39 S6 174.4(12) . .
C38 C39 C40 C41 1(3) . .
S6 C39 C40 C41 -174.3(13) . .
C39 C40 C41 C36 0(2) . .
C39 C40 C41 C35 179.9(15) . .
O21 C36 C41 C40 178.2(14) . .
C37 C36 C41 C40 -1(2) . .
O21 C36 C41 C35 -2(2) . .
C37 C36 C41 C35 179.3(14) . .
C30 C35 C41 C40 -2(2) . .
C30 C35 C41 C36 178.1(12) . .
C36 C37 C42 C48 -172.8(14) . .
C38 C37 C42 C48 7(2) . .
C43 C44 C45 C46 0(2) 2_756 .
C49 C44 C45 C46 177.8(13) . .
C44 C45 C46 C47 -1(2) . 2_756
C44 C45 C46 S7 -178.2(12) . .
O25 C43 C48 C47 -177.9(13) . .
C44 C43 C48 C47 0(2) 2_756 .
O25 C43 C48 C42 2(2) . .
C44 C43 C48 C42 -179.5(14) 2_756 .
C46 C47 C48 C43 1(2) 2_756 .
C46 C47 C48 C42 -179.7(14) 2_756 .
C37 C42 C48 C43 74.0(19) . .
C37 C42 C48 C47 -105.7(16) . .
C45 C44 C49 C55 94.8(17) . .
C43 C44 C49 C55 -87.5(17) 2_756 .
O29 C50 C51 C52 -178.0(12) . .
C55 C50 C51 C52 0(2) . .
O29 C50 C51 C56 -2(2) . .
C55 C50 C51 C56 176.1(13) . .
C50 C51 C52 C53 2(2) . .
C56 C51 C52 C53 -174.3(14) . .
C51 C52 C53 C54 -2(2) . .
C51 C52 C53 S8A 173.7(15) . .
C51 C52 C53 S8B -179.8(14) . .
C52 C53 C54 C55 1(2) . .
S8A C53 C54 C55 -175.1(14) . .
S8B C53 C54 C55 178.4(15) . .
C53 C54 C55 C50 1(2) . .
C53 C54 C55 C49 -178.5(14) . .
O29 C50 C55 C54 176.8(13) . .
C51 C50 C55 C54 -1(2) . .
O29 C50 C55 C49 -4(2) . .
C51 C50 C55 C49 177.8(13) . .
C44 C49 C55 C54 -91.2(17) . .
C44 C49 C55 C50 89.5(17) . .
C52 C51 C56 C34 -98.0(15) . .
C50 C51 C56 C34 86.3(16) . .
C33 C34 C56 C51 101.8(13) . .
C29 C34 C56 C51 -82.7(13) . .
C47 C46 S7 O27 -129.5(15) 2_756 .
C45 C46 S7 O27 48.0(16) . .
C47 C46 S7 O28 110.1(14) 2_756 .
C45 C46 S7 O28 -72.5(14) . .
C47 C46 S7 O26 -10.0(16) 2_756 .
C45 C46 S7 O26 167.5(13) . .
C38 C39 S6 O22 17.7(17) . .
C40 C39 S6 O22 -167.6(14) . .
C38 C39 S6 O23 138.9(14) . .
C40 C39 S6 O23 -46.4(16) . .
C38 C39 S6 O24 -103.8(15) . .
C40 C39 S6 O24 70.9(15) . .
C54 C53 S8A O32A -10(3) . .
C52 C53 S8A O32A 173(3) . .
S8B C53 S8A O32A 131(11) . .
C54 C53 S8A O31A 109(2) . .
C52 C53 S8A O31A -67(3) . .
S8B C53 S8A O31A -110(10) . .
C54 C53 S8A O30A -133(2) . .
C52 C53 S8A O30A 51(3) . .
S8B C53 S8A O30A 8(8) . .
C54 C53 S8B O30B -106(2) . .
C52 C53 S8B O30B 72(2) . .
S8A C53 S8B O30B -147(11) . .
C54 C53 S8B O32B 10(3) . .
C52 C53 S8B O32B -172(3) . .
S8A C53 S8B O32B -31(9) . .
C54 C53 S8B O31B 131(2) . .
C52 C53 S8B O31B -52(2) . .
S8A C53 S8B O31B 89(10) . .
C5A N1A C1A C2A 2(3) . .
N1A C1A C2A C3A 1(3) . .
C1A C2A C3A C4A -3(3) . .
C1A C2A C3A C11A 176.6(19) . .
C2A C3A C4A C5A 2(3) . .
C11A C3A C4A C5A -177.3(19) . .
C1A N1A C5A C4A -3(3) . .
C3A C4A C5A N1A 1(3) . .
C10A N2A C6A C7A -6(4) . .
N2A C6A C7A C8A -1(4) . .
C6A C7A C8A C9A 6(4) . .
C6A C7A C8A C13A -177(2) . .
C7A C8A C9A C10A -6(4) . .
C13A C8A C9A C10A 178(2) . .
C6A N2A C10A C9A 6(4) . .
C8A C9A C10A N2A 0(4) . .
C4A C3A C11A C12A -62(3) . .
C2A C3A C11A C12A 119(2) . .
C3A C11A C12A C13A -82(3) . .
C7A C8A C13A C12A -131(3) . .
C9A C8A C13A C12A 46(4) . .
C11A C12A C13A C8A -175(2) . .
C5B N1B C1B C2B 3(2) . .
N1B C1B C2B C3B 1(3) . .
C1B C2B C3B C4B -3(3) . .
C1B C2B C3B C11B 173.9(16) . .
C2B C3B C4B C5B 3(3) . .
C11B C3B C4B C5B -174.2(18) . .
C1B N1B C5B C4B -3(3) . .
C3B C4B C5B N1B 0(3) . .
C10B N2B C6B C7B -1(2) . .
N2B C6B C7B C8B 2(2) . .
C6B C7B C8B C9B -3(2) . .
C6B C7B C8B C13B 178.8(15) . .
C7B C8B C9B C10B 2(2) . .
C13B C8B C9B C10B -179.7(15) . .
C6B N2B C10B C9B 0(2) . .
C8B C9B C10B N2B -1(3) . .
C2B C3B C11B C12B 72(2) . .
C4B C3B C11B C12B -111(2) . .
C3B C11B C12B C13B 179.0(17) . .
C7B C8B C13B C12B 74(2) . .
C9B C8B C13B C12B -104.7(19) . .
C11B C12B C13B C8B 176.4(17) . .
C5C N1C C1C C2C 0.0 . .
N1C C1C C2C C3C 0.0 . .
C1C C2C C3C C4C 0.0 . .
C1C C2C C3C C11C -159(3) . .
C2C C3C C4C C5C 0.0 . .
C11C C3C C4C C5C 147(4) . .
C3C C4C C5C N1C 0.0 . .
C1C N1C C5C C4C 0.0 . .
C10C N2C C6C C7C 0.0 . .
N2C C6C C7C C8C 0.0 . .
C6C C7C C8C C9C 0.0 . .
C6C C7C C8C C13C 179(3) . .
C7C C8C C9C C10C 0.0 . .
C13C C8C C9C C10C -179(3) . .
C8C C9C C10C N2C 0.0 . .
C6C N2C C10C C9C 0.0 . .
C4C C3C C11C C12C 44(4) . .
C2C C3C C11C C12C -164(2) . .
C3C C11C C12C C13C 168(3) . .
C7C C8C C13C C12C -74(3) . .
C9C C8C C13C C12C 105(3) . .
C11C C12C C13C C8C -168(3) . .
C5Z N1Z C1Z C2Z 0.0 . .
N1Z C1Z C2Z C3Z 0.0 . .
C1Z C2Z C3Z C4Z 0.0 . .
C1Z C2Z C3Z C11Z 178(3) . .
C2Z C3Z C4Z C5Z 0.0 . .
C11Z C3Z C4Z C5Z -178(3) . .
C3Z C4Z C5Z N1Z 0.0 . .
C1Z N1Z C5Z C4Z 0.0 . .
C10Z N2Z C6Z C7Z 0.0 . .
N2Z C6Z C7Z C8Z 0.0 . .
C6Z C7Z C8Z C9Z 0.0 . .
C6Z C7Z C8Z C13Z -168(3) . .
C7Z C8Z C9Z C10Z 0.0 . .
C13Z C8Z C9Z C10Z 163(3) . .
C8Z C9Z C10Z N2Z 0.0 . .
C6Z N2Z C10Z C9Z 0.0 . .
C2Z C3Z C11Z C12Z 97(3) . .
C4Z C3Z C11Z C12Z -85(4) . .
C3Z C11Z C12Z C13Z -89(4) . .
C11Z C12Z C13Z C8Z -164(3) . .
C7Z C8Z C13Z C12Z -61(4) . .
C9Z C8Z C13Z C12Z 134(3) . .
C5D N1D C1D C2D 0.0 . .
N1D C1D C2D C3D 0.0 . .
C1D C2D C3D C4D 0.0 . .
C1D C2D C3D C11D 177(2) . .
C2D C3D C4D C5D 0.0 . .
C11D C3D C4D C5D -177(2) . .
C3D C4D C5D N1D 0.0 . .
C1D N1D C5D C4D 0.0 . .
C10D N2D C6D C7D 0.0 . .
N2D C6D C7D C8D 0.0 . .
C6D C7D C8D C9D 0.0 . .
C6D C7D C8D C13D 180(3) . .
C7D C8D C9D C10D 0.0 . .
C13D C8D C9D C10D -180(3) . .
C8D C9D C10D N2D 0.0 . .
C6D N2D C10D C9D 0.0 . .
C2D C3D C11D C12D -80(3) . .
C4D C3D C11D C12D 97(3) . .
C3D C11D C12D C13D -179(3) . .
C9D C8D C13D C12D 92(3) . .
C7D C8D C13D C12D -88(3) . .
C11D C12D C13D C8D -64(4) . .
C5J N1J C1J C2J 0.0 . .
N1J C1J C2J C3J 0.0 . .
C1J C2J C3J C4J 0.0 . .
C1J C2J C3J C11J 171(3) . .
C2J C3J C4J C5J 0.0 . .
C11J C3J C4J C5J -171(3) . .
C3J C4J C5J N1J 0.0 . .
C1J N1J C5J C4J 0.0 . .
C10J N2J C6J C7J 0.0 . .
N2J C6J C7J C8J 0.0 . .
C6J C7J C8J C9J 0.0 . .
C6J C7J C8J C13J -179(3) . .
C7J C8J C9J C10J 0.0 . .
C13J C8J C9J C10J 179(3) . .
C8J C9J C10J N2J 0.0 . .
C6J N2J C10J C9J 0.0 . .
C2J C3J C11J C12J 128(3) . .
C4J C3J C11J C12J -61(3) . .
C3J C11J C12J C13J 177(3) . .
C9J C8J C13J C12J 67(4) . .
C7J C8J C13J C12J -114(4) . .
C11J C12J C13J C8J 77(4) . .
C5G N1G C1G C2G -2(3) . .
N1G C1G C2G C3G -5(3) . .
C1G C2G C3G C4G 11(3) . .
C1G C2G C3G C11G 172(4) . .
C2G C3G C4G C5G -9(5) . .
C11G C3G C4G C5G -176(5) . .
C3G C4G C5G N1G 2(7) . .
C1G N1G C5G C4G 4(6) . .
C2G C3G C11G C12G 4(6) . .
C4G C3G C11G C12G 167(3) . .
C3G C11G C12G C13G 174(3) . .
C6G N2G C10G C9G 0.0 . .
N2G C10G C9G C8G 0.0 . .
C10G C9G C8G C7G 0.0 . .
C10G C9G C8G C13G 177(3) . .
C9G C8G C7G C6G 0.0 . .
C13G C8G C7G C6G -176(5) . .
C8G C7G C6G N2G 0.0 . .
C10G N2G C6G C7G 0.0 . .
C9G C8G C13G C12G -171(3) . .
C7G C8G C13G C12G 6(6) . .
C11G C12G C13G C8G -176(4) . .
C5F N1F C1F C2F 0.0 . .
N1F C1F C2F C3F 0.0 . .
C1F C2F C3F C4F 0.0 . .
C1F C2F C3F C11F -144(5) . .
C2F C3F C4F C5F 0.0 . .
C11F C3F C4F C5F 155(4) . .
C3F C4F C5F N1F 0.0 . .
C1F N1F C5F C4F 0.0 . .
C10F N2F C6F C7F 0.0 . .
N2F C6F C7F C8F 0.0 . .
C6F C7F C8F C9F 0.0 . .
C6F C7F C8F C13F -173(8) . .
C7F C8F C9F C10F 0.0 . .
C13F C8F C9F C10F 175(5) . .
C8F C9F C10F N2F 0.0 . .
C6F N2F C10F C9F 0.0 . .
C2F C3F C11F C12F -172(3) . .
C4F C3F C11F C12F 38(4) . .
C3F C11F C12F C13F 143(5) . .
C11F C12F C13F C8F 170(6) . .
C9F C8F C13F C12F 7(7) . .
C7F C8F C13F C12F -179(5) . .
C5X N1X C1X C2X 0.0 . .
N1X C1X C2X C3X 0.0 . .
C1X C2X C3X C4X 0.0 . .
C1X C2X C3X C11X 163(7) . .
C2X C3X C4X C5X 0.0 . .
C11X C3X C4X C5X -169(4) . .
C3X C4X C5X N1X 0.0 . .
C1X N1X C5X C4X 0.0 . .
C10X N2X C6X C7X 0.0 . .
N2X C6X C7X C8X 0.0 . .
C6X C7X C8X C9X 0.0 . .
C6X C7X C8X C13X 157(7) . .
C7X C8X C9X C10X 0.0 . .
C13X C8X C9X C10X -166(5) . .
C8X C9X C10X N2X 0.0 . .
C6X N2X C10X C9X 0.0 . .
C2X C3X C11X C12X 168(5) . .
C4X C3X C11X C12X -28(4) . .
C3X C11X C12X C13X -145(4) . .
C9X C8X C13X C12X -62(5) . .
C7X C8X C13X C12X 138(5) . .
C11X C12X C13X C8X -120(4) . .
