#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:48:23 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234854.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_7234854
loop_
_publ_author_name
'Loh, Sze Le'
'Sobolev, Alexandre N.'
'Lim, Siew Huah'
'Ling, Irene'
_publ_section_title
;
 Influence of ortho- and meta-substituted N-heterocyclic dications towards
 the self-assembly of p-sulfonatocalix[4]arene
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              52
_journal_page_last               60
_journal_paper_doi               10.1039/C9CE01410A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety
;
2(C28 H34 Er O23 S4), 2(C28 H21 Na0.50 O16 S4), 4(C22 H32 N4), Cl, 24(H2 O)
;
_chemical_formula_sum            'C200 H286 Cl Er2 N16 Na O102 S16'
_chemical_formula_weight         5452.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.350(1)
_cell_angle_beta                 103.459(1)
_cell_angle_gamma                116.030(2)
_cell_formula_units_Z            1
_cell_length_a                   16.9848(3)
_cell_length_b                   17.2326(3)
_cell_length_c                   23.7694(4)
_cell_measurement_reflns_used    46884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.275
_cell_volume                     5831.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484511
_diffrn_orient_matrix_UB_12      0.0183751
_diffrn_orient_matrix_UB_13      0.0143524
_diffrn_orient_matrix_UB_21      -0.0003316
_diffrn_orient_matrix_UB_22      0.0318681
_diffrn_orient_matrix_UB_23      0.0223447
_diffrn_orient_matrix_UB_31      -0.0090866
_diffrn_orient_matrix_UB_32      -0.0304603
_diffrn_orient_matrix_UB_33      0.0178365
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            126710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.759
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.93997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       prism
_exptl_crystal_F_000             2834
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.158
_refine_diff_density_max         4.132
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1714
_refine_ls_number_reflns         39660
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33615
_reflns_number_total             39660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170801F
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234854
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.861
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.44146(2) 0.48555(2) 0.27649(2) 0.01423(3) Uani 1 1 d D . . . .
Na1 Na 0.5512(4) 0.5440(4) -0.0230(2) 0.0668(12) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.6533(2) 0.5382(2) -0.07519(19) 0.0763(10) Uani 0.5 1 d . . P B 2
O01W O 0.50247(17) 0.4989(2) 0.37865(11) 0.0293(5) Uani 1 1 d D . . . .
H01Y H 0.4704(8) 0.476(3) 0.4005(8) 0.044 Uiso 1 1 d D U . . .
H01Z H 0.5598(5) 0.528(3) 0.3998(8) 0.044 Uiso 1 1 d D U . . .
O02W O 0.46275(16) 0.35881(14) 0.27048(11) 0.0230(5) Uani 1 1 d D . . . .
H02Y H 0.4239(13) 0.3066(9) 0.2469(16) 0.035 Uiso 1 1 d D U . . .
H02Z H 0.5145(9) 0.3611(11) 0.2856(17) 0.035 Uiso 1 1 d D U . . .
O03W O 0.31273(15) 0.36322(15) 0.20501(11) 0.0223(5) Uani 1 1 d D . . . .
H03Y H 0.3154(14) 0.3216(18) 0.1830(13) 0.034 Uiso 1 1 d D U . . .
H03Z H 0.2638(14) 0.3649(17) 0.1878(13) 0.034 Uiso 1 1 d D U . . .
O04W O 0.33844(15) 0.53611(16) 0.23404(10) 0.0197(4) Uani 1 1 d D . . . .
H04Y H 0.3039(18) 0.543(3) 0.2528(8) 0.030 Uiso 1 1 d D U . . .
H04Z H 0.3093(19) 0.518(3) 0.1964(3) 0.030 Uiso 1 1 d D U . . .
O05W O 0.51193(15) 0.63952(14) 0.30610(11) 0.0206(4) Uani 1 1 d D . . . .
H05Y H 0.5650(14) 0.6737(8) 0.3326(14) 0.031 Uiso 1 1 d D U . . .
H05Z H 0.4955(19) 0.6698(9) 0.2857(12) 0.031 Uiso 1 1 d D U . . .
O06W O 0.60198(15) 0.53676(15) 0.29763(12) 0.0228(5) Uani 1 1 d D . . . .
H06Y H 0.6264(11) 0.5045(11) 0.3069(19) 0.034 Uiso 1 1 d D U . . .
H06Z H 0.6432(9) 0.5919(5) 0.3137(18) 0.034 Uiso 1 1 d D U . . .
O07W O 0.47109(16) 0.49949(18) 0.18793(11) 0.0261(5) Uani 1 1 d D . . . .
H07Y H 0.5290(6) 0.535(2) 0.1969(14) 0.039 Uiso 1 1 d D U . . .
H07Z H 0.441(2) 0.524(2) 0.1714(16) 0.039 Uiso 1 1 d D U . . .
O08W O 0.22273(17) 0.56338(17) 0.28831(11) 0.0254(5) Uani 1 1 d D . . . .
H08Y H 0.242(3) 0.561(2) 0.3240(7) 0.038 Uiso 1 1 d D U . . .
H08Z H 0.245(3) 0.6184(8) 0.2885(17) 0.038 Uiso 1 1 d D U . . .
O09W O 0.14666(17) 0.34697(16) 0.15361(11) 0.0238(5) Uani 1 1 d D . . . .
H09Y H 0.153(3) 0.341(3) 0.1190(9) 0.036 Uiso 1 1 d D U . . .
H09Z H 0.135(3) 0.389(2) 0.1618(17) 0.036 Uiso 1 1 d D U . . .
O10W O 0.1775(2) 0.30180(19) 0.04495(13) 0.0325(6) Uani 1 1 d D . . . .
H10Y H 0.184(3) 0.260(2) 0.057(2) 0.049 Uiso 1 1 d D U . . .
H10Z H 0.2314(13) 0.3480(18) 0.056(2) 0.049 Uiso 1 1 d D U . . .
O11W O 0.21910(18) 0.70106(17) 0.25172(12) 0.0277(5) Uani 1 1 d D . . . .
H11Y H 0.245(3) 0.7543(11) 0.2748(15) 0.042 Uiso 1 1 d D U . . .
H11Z H 0.230(3) 0.704(3) 0.2186(10) 0.042 Uiso 1 1 d D U . . .
O12W O 0.49742(18) -0.26232(18) 0.22315(12) 0.0294(5) Uani 1 1 d D . . . .
H12Y H 0.464(2) -0.293(3) 0.1868(7) 0.044 Uiso 1 1 d D U . . .
H12Z H 0.5541(9) -0.234(3) 0.2256(18) 0.044 Uiso 1 1 d D U . . .
O13W O 0.66636(18) 0.57283(18) 0.46129(11) 0.0260(5) Uani 1 1 d D . . . .
H13Y H 0.695(3) 0.547(3) 0.4490(18) 0.039 Uiso 1 1 d D U . . .
H13Z H 0.647(3) 0.551(3) 0.4882(16) 0.039 Uiso 1 1 d D U . . .
O14W O 0.31134(18) 0.15385(18) 0.77063(11) 0.0269(5) Uani 1 1 d D . . . .
H14Y H 0.282(3) 0.150(3) 0.7352(7) 0.040 Uiso 1 1 d D U . . .
H14Z H 0.294(3) 0.177(3) 0.7958(13) 0.040 Uiso 1 1 d D U . . .
O15W O -0.21893(16) 0.02776(16) 0.21640(11) 0.0233(5) Uani 1 1 d D . . . .
H15Y H -0.254(2) 0.051(2) 0.210(2) 0.035 Uiso 1 1 d D U . . .
H15Z H -0.247(2) -0.0214(16) 0.225(2) 0.035 Uiso 1 1 d D U . . .
O16W O 0.4083(2) -0.15789(17) 0.20789(14) 0.0340(6) Uani 1 1 d D . . . .
H16Y H 0.444(2) -0.176(3) 0.226(2) 0.051 Uiso 1 1 d D U . . .
H16Z H 0.360(2) -0.2026(18) 0.1816(17) 0.051 Uiso 1 1 d D U . . .
O17W O 0.44508(19) 0.10699(18) 0.21199(14) 0.0326(6) Uani 1 1 d D . . . .
H17Y H 0.409(2) 0.126(3) 0.219(2) 0.049 Uiso 1 1 d D U . . .
H17Z H 0.5011(9) 0.147(2) 0.231(2) 0.049 Uiso 1 1 d D U . . .
O18W O 0.3714(2) -0.02840(19) 0.24218(12) 0.0309(5) Uani 1 1 d D . . . .
H18Y H 0.382(3) -0.011(3) 0.2799(4) 0.046 Uiso 1 1 d D U . . .
H18Z H 0.401(3) -0.056(3) 0.2361(18) 0.046 Uiso 1 1 d D U . . .
O19W O 0.6144(4) 0.1809(4) 0.2740(3) 0.0366(12) Uani 0.596(9) 1 d D . P C 1
H19Y H 0.650(4) 0.220(5) 0.3078(18) 0.055 Uiso 0.596(9) 1 d D U P C 1
H19Z H 0.647(4) 0.175(6) 0.253(3) 0.055 Uiso 0.596(9) 1 d D U P C 1
O20W O 0.6161(6) 0.2123(7) 0.2551(4) 0.0366(12) Uani 0.404(9) 1 d D . P C 2
H20Y H 0.651(7) 0.243(8) 0.291(2) 0.055 Uiso 0.404(9) 1 d D U P C 2
H20Z H 0.640(7) 0.184(7) 0.239(5) 0.055 Uiso 0.404(9) 1 d D U P C 2
C101 C 0.3792(2) 0.25048(19) 0.45023(13) 0.0159(5) Uani 1 1 d . . . . .
C102 C 0.4205(2) 0.2484(2) 0.40547(13) 0.0161(5) Uani 1 1 d . . . . .
C103 C 0.3629(2) 0.2016(2) 0.34602(14) 0.0198(6) Uani 1 1 d . . . . .
H103 H 0.390098 0.198140 0.315736 0.024 Uiso 1 1 calc R U . . .
C104 C 0.2668(2) 0.1601(2) 0.32970(15) 0.0218(6) Uani 1 1 d . . . . .
H104 H 0.229108 0.129431 0.288687 0.026 Uiso 1 1 calc R U . . .
C105 C 0.2262(2) 0.1635(2) 0.37372(15) 0.0214(6) Uani 1 1 d . . . . .
H105 H 0.160531 0.135598 0.363029 0.026 Uiso 1 1 calc R U . . .
C106 C 0.2824(2) 0.2080(2) 0.43348(15) 0.0193(5) Uani 1 1 d . . . . .
H106 H 0.254461 0.209655 0.463602 0.023 Uiso 1 1 calc R U . . .
C110 C 0.4348(2) 0.2983(2) 0.51570(14) 0.0188(5) Uani 1 1 d . . . . .
H11A H 0.491206 0.353945 0.519019 0.023 Uiso 1 1 calc R U . . .
H11B H 0.397496 0.316067 0.535334 0.023 Uiso 1 1 calc R U . . .
N111 N 0.46297(17) 0.24259(16) 0.54811(11) 0.0149(4) Uani 1 1 d . . . . .
C112 C 0.4143(2) 0.1539(2) 0.53839(13) 0.0162(5) Uani 1 1 d . . . . .
H112 H 0.356534 0.114233 0.507339 0.019 Uiso 1 1 calc R U . . .
N113 N 0.46014(17) 0.12991(16) 0.57943(11) 0.0162(4) Uani 1 1 d . . . . .
C114 C 0.5406(2) 0.2057(2) 0.61678(14) 0.0182(5) Uani 1 1 d . . . . .
H114 H 0.586298 0.208078 0.649958 0.022 Uiso 1 1 calc R U . . .
C115 C 0.5423(2) 0.27624(19) 0.59713(13) 0.0173(5) Uani 1 1 d . . . . .
H115 H 0.589359 0.337524 0.614060 0.021 Uiso 1 1 calc R U . . .
C116 C 0.4335(2) 0.0368(2) 0.58227(15) 0.0224(6) Uani 1 1 d . . . . .
H11C H 0.478893 0.020705 0.572384 0.027 Uiso 1 1 calc R U . . .
H11D H 0.371748 -0.005121 0.551565 0.027 Uiso 1 1 calc R U . . .
C117 C 0.4299(3) 0.0254(2) 0.64343(16) 0.0272(7) Uani 1 1 d . . . . .
H11E H 0.490513 0.070037 0.674295 0.033 Uiso 1 1 calc R U . . .
H11F H 0.420170 -0.035337 0.644324 0.033 Uiso 1 1 calc R U . . .
C118 C 0.3539(3) 0.0368(3) 0.6598(2) 0.0365(9) Uani 1 1 d . . . . .
H11G H 0.363284 0.040072 0.702927 0.044 Uiso 1 1 calc R U . . .
H11H H 0.359376 0.094660 0.654382 0.044 Uiso 1 1 calc R U . . .
C119 C 0.2568(3) -0.0382(4) 0.6227(3) 0.0517(12) Uani 1 1 d . . . . .
H11I H 0.211519 -0.028869 0.637575 0.078 Uiso 1 1 calc R U . . .
H11J H 0.251455 -0.096139 0.626240 0.078 Uiso 1 1 calc R U . . .
H11K H 0.244523 -0.038188 0.580345 0.078 Uiso 1 1 calc R U . . .
C120 C 0.5240(2) 0.2993(2) 0.41808(16) 0.0227(6) Uani 1 1 d . . . . .
H12A H 0.536117 0.293513 0.379333 0.027 Uiso 1 1 calc R U . . .
H12B H 0.547252 0.363890 0.436519 0.027 Uiso 1 1 calc R U . . .
N121 N 0.57667(17) 0.26807(17) 0.45838(11) 0.0155(4) Uani 1 1 d . . . . .
C122 C 0.6616(2) 0.3218(2) 0.49842(13) 0.0166(5) Uani 1 1 d . . . . .
H122 H 0.696542 0.385231 0.506308 0.020 Uiso 1 1 calc R U . . .
N123 N 0.68913(16) 0.27129(16) 0.52539(11) 0.0150(4) Uani 1 1 d . . . . .
C124 C 0.6204(2) 0.1822(2) 0.50118(14) 0.0179(5) Uani 1 1 d . . . . .
H124 H 0.622030 0.131982 0.512198 0.021 Uiso 1 1 calc R U . . .
C125 C 0.5501(2) 0.1802(2) 0.45870(14) 0.0175(5) Uani 1 1 d . . . . .
H125 H 0.493470 0.128187 0.433892 0.021 Uiso 1 1 calc R U . . .
C126 C 0.7787(2) 0.3046(2) 0.57315(14) 0.0201(6) Uani 1 1 d . . . . .
H12C H 0.767227 0.287727 0.609715 0.024 Uiso 1 1 calc R U . . .
H12D H 0.814311 0.371085 0.583669 0.024 Uiso 1 1 calc R U . . .
C127 C 0.8355(2) 0.2654(2) 0.55275(16) 0.0253(6) Uani 1 1 d . . . . .
H12E H 0.894045 0.287722 0.586368 0.030 Uiso 1 1 calc R U . . .
H12F H 0.800372 0.199059 0.544077 0.030 Uiso 1 1 calc R U . . .
C128 C 0.8594(2) 0.2880(3) 0.49731(17) 0.0334(8) Uani 1 1 d . . . . .
H12G H 0.801120 0.268538 0.464211 0.040 Uiso 1 1 calc R U . . .
H12H H 0.888657 0.253296 0.484220 0.040 Uiso 1 1 calc R U . . .
C129 C 0.9245(3) 0.3876(3) 0.5076(2) 0.0435(10) Uani 1 1 d . . . . .
H12I H 0.941200 0.396709 0.471364 0.065 Uiso 1 1 calc R U . . .
H12J H 0.980840 0.408406 0.541884 0.065 Uiso 1 1 calc R U . . .
H12K H 0.893299 0.421908 0.516121 0.065 Uiso 1 1 calc R U . . .
C201 C 0.6250(2) 0.37413(19) 0.06996(13) 0.0155(5) Uani 1 1 d . . . . .
C202 C 0.5792(2) 0.3578(2) 0.11261(14) 0.0187(5) Uani 1 1 d . . . . .
C203 C 0.6307(2) 0.3760(2) 0.17219(15) 0.0242(6) Uani 1 1 d . . . . .
H203 H 0.600001 0.365005 0.201212 0.029 Uiso 1 1 calc R U . . .
C204 C 0.7261(2) 0.4099(2) 0.19032(15) 0.0257(6) Uani 1 1 d . . . . .
H204 H 0.760154 0.421142 0.231238 0.031 Uiso 1 1 calc R U . . .
C205 C 0.7715(2) 0.4271(2) 0.14843(16) 0.0231(6) Uani 1 1 d . . . . .
H205 H 0.836939 0.451238 0.160583 0.028 Uiso 1 1 calc R U . . .
C206 C 0.7212(2) 0.4092(2) 0.08898(15) 0.0192(5) Uani 1 1 d . . . . .
H206 H 0.752699 0.420892 0.060380 0.023 Uiso 1 1 calc R U . . .
C210 C 0.5745(2) 0.3534(2) 0.00408(14) 0.0199(6) Uani 1 1 d . . . . .
H21A H 0.519143 0.361091 -0.000447 0.024 Uiso 1 1 calc R U . . .
H21B H 0.615744 0.396718 -0.013213 0.024 Uiso 1 1 calc R U . . .
N211 N 0.54502(17) 0.26073(17) -0.02980(11) 0.0157(4) Uani 1 1 d . . . . .
C212 C 0.58172(19) 0.20976(19) -0.01236(13) 0.0155(5) Uani 1 1 d . . . . .
H212 H 0.630417 0.226748 0.024151 0.019 Uiso 1 1 calc R U . . .
N213 N 0.53837(17) 0.13128(17) -0.05487(11) 0.0159(4) Uani 1 1 d . . . . .
C214 C 0.4719(2) 0.1322(2) -0.10096(14) 0.0212(6) Uani 1 1 d . . . . .
H214 H 0.431049 0.085006 -0.137001 0.025 Uiso 1 1 calc R U . . .
C215 C 0.4762(2) 0.2129(2) -0.08503(14) 0.0198(6) Uani 1 1 d . . . . .
H215 H 0.438631 0.232826 -0.107734 0.024 Uiso 1 1 calc R U . . .
C216 C 0.5597(2) 0.05748(19) -0.05338(14) 0.0174(5) Uani 1 1 d . . . . .
H21C H 0.501119 -0.000835 -0.070489 0.021 Uiso 1 1 calc R U . . .
H21D H 0.589381 0.062165 -0.010999 0.021 Uiso 1 1 calc R U . . .
C217 C 0.6240(2) 0.05981(19) -0.08893(14) 0.0175(5) Uani 1 1 d . . . . .
H21E H 0.597333 0.061898 -0.130053 0.021 Uiso 1 1 calc R U . . .
H21F H 0.628024 0.003795 -0.092754 0.021 Uiso 1 1 calc R U . . .
C218 C 0.7213(2) 0.1405(2) -0.05929(16) 0.0244(6) Uani 1 1 d . . . . .
H21G H 0.747310 0.138801 -0.017912 0.029 Uiso 1 1 calc R U . . .
H21H H 0.717116 0.196366 -0.055989 0.029 Uiso 1 1 calc R U . . .
C219 C 0.7874(2) 0.1433(2) -0.09370(18) 0.0268(7) Uani 1 1 d . . . . .
H21I H 0.849646 0.194164 -0.071081 0.040 Uiso 1 1 calc R U . . .
H21J H 0.765132 0.150654 -0.133424 0.040 Uiso 1 1 calc R U . . .
H21K H 0.789815 0.087075 -0.098726 0.040 Uiso 1 1 calc R U . . .
C220 C 0.4769(2) 0.3268(2) 0.09698(16) 0.0279(7) Uani 1 1 d . . . . .
H22A H 0.460189 0.323240 0.134099 0.033 Uiso 1 1 calc R U . . .
H22B H 0.464279 0.372017 0.081676 0.033 Uiso 1 1 calc R U . . .
N221 N 0.41765(17) 0.23848(18) 0.05145(12) 0.0193(5) Uani 1 1 d . . . . .
C222 C 0.3409(2) 0.2167(2) 0.00672(14) 0.0195(5) Uani 1 1 d . . . . .
H222 H 0.317167 0.256079 -0.001560 0.023 Uiso 1 1 calc R U . . .
N223 N 0.30313(17) 0.13126(17) -0.02433(11) 0.0171(5) Uani 1 1 d . . . . .
C224 C 0.3576(2) 0.0967(2) 0.00130(14) 0.0187(5) Uani 1 1 d . . . . .
H224 H 0.346914 0.037133 -0.012001 0.022 Uiso 1 1 calc R U . . .
C225 C 0.4292(2) 0.1637(2) 0.04907(14) 0.0202(6) Uani 1 1 d . . . . .
H225 H 0.477758 0.159911 0.075683 0.024 Uiso 1 1 calc R U . . .
C226 C 0.2149(2) 0.0818(2) -0.07525(14) 0.0234(6) Uani 1 1 d . . . . .
H22C H 0.217825 0.036766 -0.104455 0.028 Uiso 1 1 calc R U . . .
H22D H 0.205626 0.124337 -0.096148 0.028 Uiso 1 1 calc R U . . .
C227 C 0.1323(2) 0.0339(2) -0.05361(15) 0.0232(6) Uani 1 1 d . . . . .
H22E H 0.139097 0.075932 -0.017362 0.028 Uiso 1 1 calc R U . . .
H22F H 0.074409 0.018863 -0.085428 0.028 Uiso 1 1 calc R U . . .
C228 C 0.1229(2) -0.0519(2) -0.03842(16) 0.0275(7) Uani 1 1 d . . . . .
H22G H 0.114438 -0.094839 -0.074794 0.033 Uiso 1 1 calc R U . . .
H22H H 0.180889 -0.037429 -0.006970 0.033 Uiso 1 1 calc R U . . .
C229 C 0.0415(3) -0.0961(3) -0.01611(19) 0.0382(9) Uani 1 1 d . . . . .
H22I H 0.035884 -0.152637 -0.009152 0.057 Uiso 1 1 calc R U . . .
H22J H -0.015890 -0.108439 -0.046467 0.057 Uiso 1 1 calc R U . . .
H22K H 0.051843 -0.055589 0.021677 0.057 Uiso 1 1 calc R U . . .
O1 O -0.05155(15) 0.00820(15) 0.23266(10) 0.0175(4) Uani 1 1 d . . . . .
H1 H -0.058436 -0.037937 0.243581 0.026 Uiso 1 1 calc R U . . .
C10 C 0.00230(18) 0.17432(18) 0.21204(12) 0.0127(5) Uani 1 1 d . . . . .
H10A H 0.008004 0.214767 0.185775 0.015 Uiso 1 1 calc R U . . .
H10B H -0.064650 0.134219 0.204257 0.015 Uiso 1 1 calc R U . . .
C11 C 0.01857(18) 0.03498(18) 0.20928(12) 0.0120(4) Uani 1 1 d . . . . .
C12 C 0.05919(18) -0.01802(18) 0.19622(12) 0.0121(4) Uani 1 1 d . . . . .
C13 C 0.13160(19) 0.01577(18) 0.17310(12) 0.0138(5) Uani 1 1 d . . . . .
H13 H 0.160380 -0.018791 0.164477 0.017 Uiso 1 1 calc R U . . .
C14 C 0.16237(19) 0.10002(18) 0.16244(12) 0.0125(5) Uani 1 1 d . . . . .
C15 C 0.11916(18) 0.15029(18) 0.17368(12) 0.0129(5) Uani 1 1 d . . . . .
H15 H 0.139293 0.206900 0.165361 0.016 Uiso 1 1 calc R U . . .
C16 C 0.04678(18) 0.11815(18) 0.19700(12) 0.0122(4) Uani 1 1 d . . . . .
S1 S 0.26085(5) 0.14486(4) 0.13934(3) 0.01396(12) Uani 1 1 d D . . . .
O11 O 0.25834(17) 0.21558(16) 0.11305(12) 0.0178(4) Uani 0.9 1 d D . P D 1
O12 O 0.34291(16) 0.18654(16) 0.19581(11) 0.0175(4) Uani 0.9 1 d D . P D 1
O13 O 0.25783(18) 0.07163(16) 0.09964(12) 0.0176(5) Uani 0.9 1 d D . P D 1
O14 O 0.2323(15) 0.1730(15) 0.0859(7) 0.0178(4) Uani 0.1 1 d D . P D 2
O15 O 0.3344(11) 0.2267(10) 0.1879(8) 0.0175(4) Uani 0.1 1 d D . P D 2
O16 O 0.2877(16) 0.0782(12) 0.1249(11) 0.0176(5) Uani 0.1 1 d D . P D 2
O2 O -0.05872(13) -0.11217(13) 0.29579(9) 0.0142(4) Uani 1 1 d . . . . .
H2 H -0.077740 -0.102374 0.324213 0.021 Uiso 1 1 calc R U . . .
C20 C 0.02925(19) -0.10816(17) 0.20986(12) 0.0125(4) Uani 1 1 d . . . . .
H20A H -0.039073 -0.140577 0.200035 0.015 Uiso 1 1 calc R U . . .
H20B H 0.045769 -0.145199 0.184267 0.015 Uiso 1 1 calc R U . . .
C21 C 0.03251(18) -0.09122(17) 0.31882(12) 0.0119(4) Uani 1 1 d . . . . .
C22 C 0.07977(19) -0.06903(17) 0.38052(12) 0.0128(5) Uani 1 1 d . . . . .
C23 C 0.16962(19) -0.05692(18) 0.39785(12) 0.0136(5) Uani 1 1 d . . . . .
H23 H 0.202715 -0.042471 0.439447 0.016 Uiso 1 1 calc R U . . .
C24 C 0.21155(19) -0.06553(18) 0.35570(12) 0.0134(5) Uani 1 1 d . . . . .
C25 C 0.16518(19) -0.08345(18) 0.29464(12) 0.0133(5) Uani 1 1 d . . . . .
H25 H 0.194961 -0.087278 0.265935 0.016 Uiso 1 1 calc R U . . .
C26 C 0.07567(19) -0.09573(17) 0.27561(12) 0.0124(4) Uani 1 1 d . . . . .
S2 S 0.32229(5) -0.05691(5) 0.37819(3) 0.01464(12) Uani 1 1 d . . . . .
O21 O 0.35549(16) -0.03113(16) 0.44385(10) 0.0209(4) Uani 1 1 d . . . . .
O22 O 0.30947(16) -0.14492(15) 0.35098(11) 0.0219(4) Uani 1 1 d . . . . .
O23 O 0.38114(15) 0.01266(15) 0.35476(10) 0.0197(4) Uani 1 1 d . . . . .
O3 O -0.02826(15) 0.04269(14) 0.37814(9) 0.0170(4) Uani 1 1 d . . . . .
H3 H -0.043483 0.077610 0.363495 0.026 Uiso 1 1 calc R U . . .
C30 C 0.03847(19) -0.05801(18) 0.42911(12) 0.0137(5) Uani 1 1 d . . . . .
H30A H -0.029998 -0.088771 0.410559 0.016 Uiso 1 1 calc R U . . .
H30B H 0.053231 -0.088280 0.459022 0.016 Uiso 1 1 calc R U . . .
C31 C 0.03540(18) 0.08794(18) 0.43406(12) 0.0130(5) Uani 1 1 d . . . . .
C32 C 0.06198(19) 0.17654(18) 0.46351(12) 0.0132(5) Uani 1 1 d . . . . .
C33 C 0.12770(18) 0.21606(18) 0.52173(12) 0.0130(5) Uani 1 1 d . . . . .
H33 H 0.147218 0.276264 0.542454 0.016 Uiso 1 1 calc R U . . .
C34 C 0.16457(19) 0.16808(18) 0.54943(12) 0.0132(5) Uani 1 1 d . . . . .
C35 C 0.13722(19) 0.07977(18) 0.51942(12) 0.0135(5) Uani 1 1 d . . . . .
H35 H 0.162951 0.047579 0.538719 0.016 Uiso 1 1 calc R U . . .
C36 C 0.07272(19) 0.03872(18) 0.46159(12) 0.0131(5) Uani 1 1 d . . . . .
S3 S 0.24209(5) 0.21478(5) 0.62385(3) 0.01341(12) Uani 1 1 d . . . . .
O31 O 0.24606(15) 0.29959(15) 0.64742(10) 0.0198(4) Uani 1 1 d . . . . .
O32 O 0.20368(15) 0.14883(15) 0.65613(10) 0.0197(4) Uani 1 1 d . . . . .
O33 O 0.33035(14) 0.22513(15) 0.61921(10) 0.0197(4) Uani 1 1 d . . . . .
O4 O -0.07685(14) 0.13917(14) 0.31297(9) 0.0154(4) Uani 1 1 d . . . . .
H4 H -0.101738 0.111099 0.276097 0.023 Uiso 1 1 calc R U . . .
C40 C 0.02198(19) 0.22929(19) 0.43366(12) 0.0142(5) Uani 1 1 d . . . . .
H40A H 0.036759 0.283444 0.464450 0.017 Uiso 1 1 calc R U . . .
H40B H -0.046505 0.191727 0.416465 0.017 Uiso 1 1 calc R U . . .
C41 C 0.01013(18) 0.20838(18) 0.32303(13) 0.0129(5) Uani 1 1 d . . . . .
C42 C 0.04872(18) 0.22992(18) 0.27756(12) 0.0128(5) Uani 1 1 d . . . . .
C43 C 0.13800(19) 0.30486(18) 0.29457(12) 0.0139(5) Uani 1 1 d . . . . .
H43 H 0.165761 0.321340 0.264737 0.017 Uiso 1 1 calc R U . . .
C44 C 0.18580(19) 0.35480(18) 0.35426(12) 0.0137(5) Uani 1 1 d . . . . .
C45 C 0.14766(19) 0.33175(18) 0.39918(13) 0.0142(5) Uani 1 1 d . . . . .
H45 H 0.181484 0.366449 0.440080 0.017 Uiso 1 1 calc R U . . .
C46 C 0.06021(19) 0.25801(18) 0.38387(12) 0.0132(5) Uani 1 1 d . . . . .
S4 S 0.29512(5) 0.45173(5) 0.37572(3) 0.01629(13) Uani 1 1 d . . . . .
O41 O 0.32499(15) 0.45274(15) 0.32259(10) 0.0187(4) Uani 1 1 d . . . . .
O42 O 0.28207(18) 0.52800(15) 0.39402(11) 0.0255(5) Uani 1 1 d . . . . .
O43 O 0.35839(16) 0.44409(17) 0.42557(11) 0.0265(5) Uani 1 1 d . . . . .
O5 O 1.04504(14) 0.58329(14) 0.28865(10) 0.0172(4) Uani 1 1 d . . . . .
H5 H 1.045133 0.624889 0.274068 0.026 Uiso 1 1 calc R U . . .
C50 C 0.9441(2) 0.68293(19) 0.30354(14) 0.0174(5) Uani 1 1 d . . . . .
H50A H 0.921475 0.714980 0.327734 0.021 Uiso 1 1 calc R U . . .
H50B H 1.012362 0.720908 0.315584 0.021 Uiso 1 1 calc R U . . .
C51 C 0.97129(18) 0.54862(18) 0.30866(12) 0.0122(4) Uani 1 1 d . . . . .
C52 C 0.94716(18) 0.46472(18) 0.31954(12) 0.0125(4) Uani 1 1 d . . . . .
C53 C 0.87458(19) 0.42757(18) 0.34196(12) 0.0130(5) Uani 1 1 d . . . . .
H53 H 0.858089 0.371204 0.350213 0.016 Uiso 1 1 calc R U . . .
C54 C 0.82577(18) 0.47190(18) 0.35248(12) 0.0132(5) Uani 1 1 d . . . . .
C55 C 0.8498(2) 0.55498(19) 0.34111(13) 0.0153(5) Uani 1 1 d . . . . .
H55 H 0.816534 0.585130 0.348862 0.018 Uiso 1 1 calc R U . . .
C56 C 0.92236(19) 0.59448(18) 0.31846(13) 0.0140(5) Uani 1 1 d . . . . .
S5 S 0.72879(5) 0.41944(5) 0.37637(3) 0.01540(12) Uani 1 1 d . . . . .
O51 O 0.71353(16) 0.32922(15) 0.37604(11) 0.0216(4) Uani 1 1 d . . . . .
O52 O 0.75094(16) 0.47512(16) 0.43609(10) 0.0220(4) Uani 1 1 d . . . . .
O53 O 0.65089(15) 0.41672(16) 0.33197(11) 0.0216(4) Uani 1 1 d . . . . .
O6 O 1.06885(14) 0.45470(15) 0.19977(10) 0.0178(4) Uani 1 1 d . . . . .
H6 H 1.092557 0.483462 0.236499 0.027 Uiso 1 1 calc R U . . .
C60 C 0.99409(18) 0.41223(18) 0.30141(12) 0.0125(4) Uani 1 1 d . . . . .
H60A H 1.060400 0.454267 0.308683 0.015 Uiso 1 1 calc R U . . .
H60B H 0.990744 0.369954 0.326048 0.015 Uiso 1 1 calc R U . . .
C61 C 0.98175(18) 0.38544(18) 0.18908(13) 0.0129(5) Uani 1 1 d . . . . .
C62 C 0.93037(19) 0.33994(18) 0.12767(12) 0.0138(5) Uani 1 1 d . . . . .
C63 C 0.8422(2) 0.26612(18) 0.11280(12) 0.0142(5) Uani 1 1 d . . . . .
H63 H 0.806325 0.234415 0.071630 0.017 Uiso 1 1 calc R U . . .
C64 C 0.80608(19) 0.23822(18) 0.15776(12) 0.0133(5) Uani 1 1 d . . . . .
C65 C 0.85708(19) 0.28472(18) 0.21761(12) 0.0134(5) Uani 1 1 d . . . . .
H65 H 0.831563 0.265112 0.247768 0.016 Uiso 1 1 calc R U . . .
C66 C 0.94557(18) 0.36015(18) 0.23494(12) 0.0120(4) Uani 1 1 d . . . . .
S6 S 0.69249(5) 0.14514(5) 0.13584(3) 0.01478(12) Uani 1 1 d . . . . .
O61 O 0.68175(15) 0.12039(14) 0.19149(10) 0.0184(4) Uani 1 1 d . . . . .
O62 O 0.62877(15) 0.17585(16) 0.11052(11) 0.0244(5) Uani 1 1 d . . . . .
O63 O 0.68959(17) 0.07483(15) 0.09235(11) 0.0244(5) Uani 1 1 d . . . . .
O7 O 1.02888(15) 0.55817(14) 0.13648(9) 0.0172(4) Uani 1 1 d . . . . .
H7 H 1.045999 0.522542 0.148052 0.026 Uiso 1 1 calc R U . . .
C70 C 0.9684(2) 0.37056(19) 0.07825(12) 0.0139(5) Uani 1 1 d . . . . .
H70A H 1.037101 0.405816 0.095354 0.017 Uiso 1 1 calc R U . . .
H70B H 0.951779 0.316786 0.046327 0.017 Uiso 1 1 calc R U . . .
C71 C 0.96386(19) 0.51644(18) 0.08040(12) 0.0135(5) Uani 1 1 d . . . . .
C72 C 0.9293(2) 0.56846(19) 0.05472(13) 0.0162(5) Uani 1 1 d . . . . .
C73 C 0.8647(2) 0.53075(19) -0.00336(13) 0.0154(5) Uani 1 1 d . . . . .
H73 H 0.841222 0.565193 -0.021645 0.018 Uiso 1 1 calc R U . . .
C74 C 0.83454(19) 0.44230(18) -0.03461(12) 0.0134(5) Uani 1 1 d . . . . .
C75 C 0.86799(19) 0.39116(18) -0.00821(12) 0.0136(5) Uani 1 1 d . . . . .
H75 H 0.846556 0.330912 -0.029963 0.016 Uiso 1 1 calc R U . . .
C76 C 0.93281(19) 0.42724(18) 0.04998(12) 0.0126(5) Uani 1 1 d . . . . .
S7 S 0.75392(5) 0.39728(5) -0.10838(3) 0.01455(12) Uani 1 1 d . . . . .
O71 O 0.75189(17) 0.31428(15) -0.13474(10) 0.0220(4) Uani 1 1 d . . . . .
O72 O 0.66343(15) 0.38068(17) -0.10348(11) 0.0237(5) Uani 1 1 d . . . . .
O73 O 0.78859(15) 0.46635(15) -0.13877(10) 0.0203(4) Uani 1 1 d . . . . .
O8 O 1.03920(14) 0.69169(14) 0.22005(10) 0.0163(4) Uani 1 1 d . . . . .
H8 H 1.052016 0.664917 0.194204 0.024 Uiso 1 1 calc R U . . .
C80 C 0.9602(3) 0.6631(2) 0.09016(14) 0.0229(6) Uani 1 1 d . . . . .
H80A H 0.948248 0.696684 0.061929 0.027 Uiso 1 1 calc R U . . .
H80B H 1.027910 0.694317 0.112059 0.027 Uiso 1 1 calc R U . . .
C81 C 0.94890(19) 0.67394(18) 0.19649(13) 0.0145(5) Uani 1 1 d . . . . .
C82 C 0.9011(2) 0.67217(18) 0.23733(14) 0.0162(5) Uani 1 1 d . . . . .
C83 C 0.8116(2) 0.6605(2) 0.21565(17) 0.0232(6) Uani 1 1 d . . . . .
H83 H 0.777545 0.659378 0.242373 0.028 Uiso 1 1 calc R U . . .
C84 C 0.7726(2) 0.6506(2) 0.15530(18) 0.0283(8) Uani 1 1 d D . . . .
C85 C 0.8202(2) 0.6509(2) 0.11540(16) 0.0272(7) Uani 1 1 d . . . . .
H85 H 0.791614 0.642840 0.073993 0.033 Uiso 1 1 calc R U . . .
C86 C 0.9093(2) 0.66298(19) 0.13515(14) 0.0198(6) Uani 1 1 d . . . . .
S8 S 0.65839(13) 0.64237(13) 0.13893(10) 0.0170(3) Uani 0.5 1 d D . P A 1
O81 O 0.6304(3) 0.6476(4) 0.1923(2) 0.0283(11) Uani 0.5 1 d . U P A 1
O82 O 0.6869(7) 0.7380(7) 0.1293(4) 0.0197(16) Uani 0.5 1 d . U P A 1
O83 O 0.5955(3) 0.5559(3) 0.0932(2) 0.0213(9) Uani 0.5 1 d . U P A 1
S8' S 0.66710(15) 0.64536(16) 0.11815(10) 0.0194(4) Uani 0.5 1 d D . P A 2
O84 O 0.6326(3) 0.6008(4) 0.0530(2) 0.0274(10) Uani 0.5 1 d . U P A 2
O85 O 0.6073(4) 0.5963(5) 0.1492(3) 0.0419(15) Uani 0.5 1 d . U P A 2
O86 O 0.6700(8) 0.7173(8) 0.1137(5) 0.038(3) Uani 0.5 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O05W Er1 O07W 86.33(9) . .
O05W Er1 O03W 140.23(8) . .
O07W Er1 O03W 76.79(9) . .
O05W Er1 O01W 85.43(9) . .
O07W Er1 O01W 146.54(8) . .
O03W Er1 O01W 127.13(9) . .
O05W Er1 O02W 146.10(8) . .
O07W Er1 O02W 90.70(9) . .
O03W Er1 O02W 70.80(8) . .
O01W Er1 O02W 78.64(9) . .
O05W Er1 O06W 74.47(8) . .
O07W Er1 O06W 73.15(9) . .
O03W Er1 O06W 131.45(8) . .
O01W Er1 O06W 73.39(9) . .
O02W Er1 O06W 72.37(8) . .
O05W Er1 O04W 68.88(8) . .
O07W Er1 O04W 79.33(8) . .
O03W Er1 O04W 72.70(8) . .
O01W Er1 O04W 126.82(9) . .
O02W Er1 O04W 143.45(8) . .
O06W Er1 O04W 135.06(8) . .
O05W Er1 O41 98.90(8) . .
O07W Er1 O41 143.99(8) . .
O03W Er1 O41 76.74(8) . .
O01W Er1 O41 69.42(8) . .
O02W Er1 O41 103.08(8) . .
O06W Er1 O41 142.65(8) . .
O04W Er1 O41 69.77(8) . .
O83 Na1 Na1 68.6(3) 2_665 2_665
O83 Na1 O83 123.7(2) 2_665 .
Na1 Na1 O83 55.1(2) 2_665 .
Er1 O01W H01Y 125.1(9) . .
Er1 O01W H01Z 125.5(9) . .
H01Y O01W H01Z 109.4(13) . .
Er1 O02W H02Y 125.1(10) . .
Er1 O02W H02Z 124.4(10) . .
H02Y O02W H02Z 109.3(13) . .
Er1 O03W H03Y 123.2(12) . .
Er1 O03W H03Z 122.6(12) . .
H03Y O03W H03Z 109.7(13) . .
Er1 O04W H04Y 119.6(14) . .
Er1 O04W H04Z 120.5(15) . .
H04Y O04W H04Z 109.3(13) . .
Er1 O05W H05Y 124.5(10) . .
Er1 O05W H05Z 123.4(10) . .
H05Y O05W H05Z 110.2(13) . .
Er1 O06W H06Y 122.4(13) . .
Er1 O06W H06Z 122.7(13) . .
H06Y O06W H06Z 108.4(13) . .
Er1 O07W H07Y 108(2) . .
Er1 O07W H07Z 107(2) . .
H07Y O07W H07Z 109.0(13) . .
H08Y O08W H08Z 109.2(13) . .
H09Y O09W H09Z 109.9(13) . .
H10Y O10W H10Z 107.9(13) . .
H11Y O11W H11Z 108.7(13) . .
H12Y O12W H12Z 109.5(13) . .
H13Y O13W H13Z 109.0(13) . .
H14Y O14W H14Z 108.9(13) . .
H15Y O15W H15Z 109.3(13) . .
H16Y O16W H16Z 109.5(13) . .
H17Y O17W H17Z 109.7(13) . .
H18Y O18W H18Z 108.8(13) . .
H19Y O19W H19Z 109.4(14) . .
H20Y O20W H20Z 109.4(14) . .
C106 C101 C102 119.3(3) . .
C106 C101 C110 117.9(3) . .
C102 C101 C110 122.8(3) . .
C103 C102 C101 118.4(3) . .
C103 C102 C120 118.2(3) . .
C101 C102 C120 123.2(3) . .
C104 C103 C102 121.9(3) . .
C104 C103 H103 119.0 . .
C102 C103 H103 119.0 . .
C103 C104 C105 119.5(3) . .
C103 C104 H104 120.2 . .
C105 C104 H104 120.2 . .
C106 C105 C104 119.5(3) . .
C106 C105 H105 120.3 . .
C104 C105 H105 120.3 . .
C105 C106 C101 121.3(3) . .
C105 C106 H106 119.3 . .
C101 C106 H106 119.3 . .
N111 C110 C101 113.0(2) . .
N111 C110 H11A 109.0 . .
C101 C110 H11A 109.0 . .
N111 C110 H11B 109.0 . .
C101 C110 H11B 109.0 . .
H11A C110 H11B 107.8 . .
C112 N111 C115 108.4(2) . .
C112 N111 C110 126.8(3) . .
C115 N111 C110 124.6(2) . .
N113 C112 N111 108.7(3) . .
N113 C112 H112 125.7 . .
N111 C112 H112 125.7 . .
C112 N113 C114 108.8(3) . .
C112 N113 C116 126.2(3) . .
C114 N113 C116 124.9(3) . .
C115 C114 N113 106.8(3) . .
C115 C114 H114 126.6 . .
N113 C114 H114 126.6 . .
C114 C115 N111 107.3(3) . .
C114 C115 H115 126.3 . .
N111 C115 H115 126.3 . .
N113 C116 C117 112.5(3) . .
N113 C116 H11C 109.1 . .
C117 C116 H11C 109.1 . .
N113 C116 H11D 109.1 . .
C117 C116 H11D 109.1 . .
H11C C116 H11D 107.8 . .
C116 C117 C118 113.6(3) . .
C116 C117 H11E 108.9 . .
C118 C117 H11E 108.9 . .
C116 C117 H11F 108.9 . .
C118 C117 H11F 108.9 . .
H11E C117 H11F 107.7 . .
C119 C118 C117 113.8(4) . .
C119 C118 H11G 108.8 . .
C117 C118 H11G 108.8 . .
C119 C118 H11H 108.8 . .
C117 C118 H11H 108.8 . .
H11G C118 H11H 107.7 . .
C118 C119 H11I 109.5 . .
C118 C119 H11J 109.5 . .
H11I C119 H11J 109.5 . .
C118 C119 H11K 109.5 . .
H11I C119 H11K 109.5 . .
H11J C119 H11K 109.5 . .
N121 C120 C102 114.0(2) . .
N121 C120 H12A 108.7 . .
C102 C120 H12A 108.7 . .
N121 C120 H12B 108.7 . .
C102 C120 H12B 108.7 . .
H12A C120 H12B 107.6 . .
C122 N121 C125 108.9(2) . .
C122 N121 C120 124.3(3) . .
C125 N121 C120 126.7(3) . .
N123 C122 N121 108.3(3) . .
N123 C122 H122 125.9 . .
N121 C122 H122 125.9 . .
C122 N123 C124 109.0(2) . .
C122 N123 C126 125.7(3) . .
C124 N123 C126 125.3(3) . .
C125 C124 N123 106.9(3) . .
C125 C124 H124 126.6 . .
N123 C124 H124 126.6 . .
C124 C125 N121 106.9(3) . .
C124 C125 H125 126.6 . .
N121 C125 H125 126.6 . .
N123 C126 C127 111.1(3) . .
N123 C126 H12C 109.4 . .
C127 C126 H12C 109.4 . .
N123 C126 H12D 109.4 . .
C127 C126 H12D 109.4 . .
H12C C126 H12D 108.0 . .
C128 C127 C126 114.6(3) . .
C128 C127 H12E 108.6 . .
C126 C127 H12E 108.6 . .
C128 C127 H12F 108.6 . .
C126 C127 H12F 108.6 . .
H12E C127 H12F 107.6 . .
C127 C128 C129 113.7(3) . .
C127 C128 H12G 108.8 . .
C129 C128 H12G 108.8 . .
C127 C128 H12H 108.8 . .
C129 C128 H12H 108.8 . .
H12G C128 H12H 107.7 . .
C128 C129 H12I 109.5 . .
C128 C129 H12J 109.5 . .
H12I C129 H12J 109.5 . .
C128 C129 H12K 109.5 . .
H12I C129 H12K 109.5 . .
H12J C129 H12K 109.5 . .
C206 C201 C202 119.0(3) . .
C206 C201 C210 118.2(3) . .
C202 C201 C210 122.8(3) . .
C203 C202 C201 119.0(3) . .
C203 C202 C220 118.4(3) . .
C201 C202 C220 122.5(3) . .
C202 C203 C204 121.4(3) . .
C202 C203 H203 119.3 . .
C204 C203 H203 119.3 . .
C205 C204 C203 119.6(3) . .
C205 C204 H204 120.2 . .
C203 C204 H204 120.2 . .
C206 C205 C204 119.7(3) . .
C206 C205 H205 120.1 . .
C204 C205 H205 120.1 . .
C205 C206 C201 121.3(3) . .
C205 C206 H206 119.4 . .
C201 C206 H206 119.4 . .
N211 C210 C201 112.0(2) . .
N211 C210 H21A 109.2 . .
C201 C210 H21A 109.2 . .
N211 C210 H21B 109.2 . .
C201 C210 H21B 109.2 . .
H21A C210 H21B 107.9 . .
C212 N211 C215 108.6(2) . .
C212 N211 C210 125.8(3) . .
C215 N211 C210 125.6(2) . .
N213 C212 N211 108.5(3) . .
N213 C212 H212 125.8 . .
N211 C212 H212 125.8 . .
C212 N213 C214 108.5(2) . .
C212 N213 C216 125.4(2) . .
C214 N213 C216 126.1(3) . .
C215 C214 N213 107.1(3) . .
C215 C214 H214 126.4 . .
N213 C214 H214 126.4 . .
C214 C215 N211 107.3(3) . .
C214 C215 H215 126.4 . .
N211 C215 H215 126.4 . .
N213 C216 C217 111.6(2) . .
N213 C216 H21C 109.3 . .
C217 C216 H21C 109.3 . .
N213 C216 H21D 109.3 . .
C217 C216 H21D 109.3 . .
H21C C216 H21D 108.0 . .
C216 C217 C218 112.4(2) . .
C216 C217 H21E 109.1 . .
C218 C217 H21E 109.1 . .
C216 C217 H21F 109.1 . .
C218 C217 H21F 109.1 . .
H21E C217 H21F 107.8 . .
C217 C218 C219 113.3(3) . .
C217 C218 H21G 108.9 . .
C219 C218 H21G 108.9 . .
C217 C218 H21H 108.9 . .
C219 C218 H21H 108.9 . .
H21G C218 H21H 107.7 . .
C218 C219 H21I 109.5 . .
C218 C219 H21J 109.5 . .
H21I C219 H21J 109.5 . .
C218 C219 H21K 109.5 . .
H21I C219 H21K 109.5 . .
H21J C219 H21K 109.5 . .
N221 C220 C202 113.3(3) . .
N221 C220 H22A 108.9 . .
C202 C220 H22A 108.9 . .
N221 C220 H22B 108.9 . .
C202 C220 H22B 108.9 . .
H22A C220 H22B 107.7 . .
C222 N221 C225 108.6(3) . .
C222 N221 C220 125.0(3) . .
C225 N221 C220 126.4(3) . .
N223 C222 N221 108.9(3) . .
N223 C222 H222 125.5 . .
N221 C222 H222 125.5 . .
C222 N223 C224 108.5(3) . .
C222 N223 C226 124.7(3) . .
C224 N223 C226 126.7(3) . .
C225 C224 N223 107.3(3) . .
C225 C224 H224 126.4 . .
N223 C224 H224 126.4 . .
C224 C225 N221 106.7(3) . .
C224 C225 H225 126.6 . .
N221 C225 H225 126.6 . .
N223 C226 C227 111.2(3) . .
N223 C226 H22C 109.4 . .
C227 C226 H22C 109.4 . .
N223 C226 H22D 109.4 . .
C227 C226 H22D 109.4 . .
H22C C226 H22D 108.0 . .
C228 C227 C226 114.1(3) . .
C228 C227 H22E 108.7 . .
C226 C227 H22E 108.7 . .
C228 C227 H22F 108.7 . .
C226 C227 H22F 108.7 . .
H22E C227 H22F 107.6 . .
C229 C228 C227 112.4(3) . .
C229 C228 H22G 109.1 . .
C227 C228 H22G 109.1 . .
C229 C228 H22H 109.1 . .
C227 C228 H22H 109.1 . .
H22G C228 H22H 107.9 . .
C228 C229 H22I 109.5 . .
C228 C229 H22J 109.5 . .
H22I C229 H22J 109.5 . .
C228 C229 H22K 109.5 . .
H22I C229 H22K 109.5 . .
H22J C229 H22K 109.5 . .
C11 O1 H1 109.5 . .
C42 C10 C16 110.6(2) . .
C42 C10 H10A 109.5 . .
C16 C10 H10A 109.5 . .
C42 C10 H10B 109.5 . .
C16 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
O1 C11 C16 115.8(2) . .
O1 C11 C12 122.8(2) . .
C16 C11 C12 121.4(2) . .
C13 C12 C11 118.6(2) . .
C13 C12 C20 119.8(2) . .
C11 C12 C20 121.6(2) . .
C12 C13 C14 120.6(2) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 120.1(2) . .
C15 C14 S1 120.6(2) . .
C13 C14 S1 119.2(2) . .
C16 C15 C14 120.5(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 118.9(2) . .
C15 C16 C10 120.8(2) . .
C11 C16 C10 120.2(2) . .
O13 S1 O11 115.62(15) . .
O16 S1 O14 111.4(14) . .
O16 S1 O15 113.8(13) . .
O14 S1 O15 108.0(13) . .
O13 S1 O12 111.63(15) . .
O11 S1 O12 109.03(14) . .
O13 S1 C14 107.63(13) . .
O16 S1 C14 110.6(9) . .
O11 S1 C14 106.66(13) . .
O14 S1 C14 105.2(8) . .
O15 S1 C14 107.4(8) . .
O12 S1 C14 105.67(13) . .
C21 O2 H2 109.5 . .
C26 C20 C12 111.1(2) . .
C26 C20 H20A 109.4 . .
C12 C20 H20A 109.4 . .
C26 C20 H20B 109.4 . .
C12 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
O2 C21 C22 123.4(2) . .
O2 C21 C26 115.1(2) . .
C22 C21 C26 121.5(2) . .
C23 C22 C21 117.9(2) . .
C23 C22 C30 118.5(2) . .
C21 C22 C30 123.6(2) . .
C24 C23 C22 121.4(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 120.0(2) . .
C23 C24 S2 120.6(2) . .
C25 C24 S2 119.4(2) . .
C26 C25 C24 120.3(2) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C21 118.8(2) . .
C25 C26 C20 119.5(2) . .
C21 C26 C20 121.6(2) . .
O21 S2 O22 113.27(14) . .
O21 S2 O23 111.74(14) . .
O22 S2 O23 111.52(14) . .
O21 S2 C24 106.65(13) . .
O22 S2 C24 106.43(13) . .
O23 S2 C24 106.73(13) . .
C31 O3 H3 109.5 . .
C36 C30 C22 114.1(2) . .
C36 C30 H30A 108.7 . .
C22 C30 H30A 108.7 . .
C36 C30 H30B 108.7 . .
C22 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
O3 C31 C32 123.3(2) . .
O3 C31 C36 115.0(2) . .
C32 C31 C36 121.7(3) . .
C31 C32 C33 118.1(2) . .
C31 C32 C40 121.5(2) . .
C33 C32 C40 120.3(2) . .
C34 C33 C32 120.7(2) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 120.4(3) . .
C33 C34 S3 121.0(2) . .
C35 C34 S3 118.5(2) . .
C36 C35 C34 120.5(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 118.6(2) . .
C35 C36 C30 121.7(2) . .
C31 C36 C30 119.6(2) . .
O31 S3 O33 113.62(13) . .
O31 S3 O32 112.69(14) . .
O33 S3 O32 111.63(14) . .
O31 S3 C34 107.03(13) . .
O33 S3 C34 105.21(13) . .
O32 S3 C34 105.96(13) . .
C41 O4 H4 109.5 . .
C32 C40 C46 112.0(2) . .
C32 C40 H40A 109.2 . .
C46 C40 H40A 109.2 . .
C32 C40 H40B 109.2 . .
C46 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
O4 C41 C42 124.2(2) . .
O4 C41 C46 114.5(2) . .
C42 C41 C46 121.2(2) . .
C41 C42 C43 117.8(2) . .
C41 C42 C10 124.0(2) . .
C43 C42 C10 118.2(2) . .
C44 C43 C42 120.6(3) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 121.1(3) . .
C43 C44 S4 121.1(2) . .
C45 C44 S4 117.7(2) . .
C46 C45 C44 119.5(3) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C45 C46 C41 119.6(2) . .
C45 C46 C40 119.2(2) . .
C41 C46 C40 121.1(2) . .
O42 S4 O41 112.30(14) . .
O42 S4 O43 111.93(16) . .
O41 S4 O43 111.37(14) . .
O42 S4 C44 106.72(14) . .
O41 S4 C44 106.49(13) . .
O43 S4 C44 107.66(14) . .
S4 O41 Er1 151.96(14) . .
C51 O5 H5 109.5 . .
C82 C50 C56 114.0(2) . .
C82 C50 H50A 108.8 . .
C56 C50 H50A 108.8 . .
C82 C50 H50B 108.8 . .
C56 C50 H50B 108.8 . .
H50A C50 H50B 107.6 . .
O5 C51 C52 116.1(2) . .
O5 C51 C56 122.2(2) . .
C52 C51 C56 121.7(2) . .
C53 C52 C51 118.7(2) . .
C53 C52 C60 121.1(2) . .
C51 C52 C60 120.0(2) . .
C52 C53 C54 120.7(3) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C55 120.2(2) . .
C53 C54 S5 119.6(2) . .
C55 C54 S5 120.1(2) . .
C54 C55 C56 120.8(2) . .
C54 C55 H55 119.6 . .
C56 C55 H55 119.6 . .
C55 C56 C51 118.0(2) . .
C55 C56 C50 119.7(2) . .
C51 C56 C50 122.3(2) . .
O52 S5 O51 112.94(14) . .
O52 S5 O53 111.74(14) . .
O51 S5 O53 111.64(14) . .
O52 S5 C54 107.26(13) . .
O51 S5 C54 107.13(13) . .
O53 S5 C54 105.65(13) . .
C61 O6 H6 109.5 . .
C66 C60 C52 109.4(2) . .
C66 C60 H60A 109.8 . .
C52 C60 H60A 109.8 . .
C66 C60 H60B 109.8 . .
C52 C60 H60B 109.8 . .
H60A C60 H60B 108.2 . .
O6 C61 C66 123.5(2) . .
O6 C61 C62 114.4(2) . .
C66 C61 C62 122.0(2) . .
C63 C62 C61 118.3(2) . .
C63 C62 C70 120.2(2) . .
C61 C62 C70 121.6(2) . .
C62 C63 C64 120.6(3) . .
C62 C63 H63 119.7 . .
C64 C63 H63 119.7 . .
C65 C64 C63 120.1(3) . .
C65 C64 S6 121.4(2) . .
C63 C64 S6 118.5(2) . .
C64 C65 C66 121.5(3) . .
C64 C65 H65 119.2 . .
C66 C65 H65 119.2 . .
C65 C66 C61 117.4(2) . .
C65 C66 C60 118.3(2) . .
C61 C66 C60 124.2(2) . .
O63 S6 O62 113.06(15) . .
O63 S6 O61 112.22(14) . .
O62 S6 O61 112.43(14) . .
O63 S6 C64 106.15(13) . .
O62 S6 C64 106.67(13) . .
O61 S6 C64 105.66(13) . .
C71 O7 H7 109.5 . .
C76 C70 C62 113.8(2) . .
C76 C70 H70A 108.8 . .
C62 C70 H70A 108.8 . .
C76 C70 H70B 108.8 . .
C62 C70 H70B 108.8 . .
H70A C70 H70B 107.7 . .
O7 C71 C76 122.4(2) . .
O7 C71 C72 116.0(2) . .
C76 C71 C72 121.7(3) . .
C73 C72 C71 118.9(3) . .
C73 C72 C80 120.6(3) . .
C71 C72 C80 120.5(3) . .
C72 C73 C74 119.9(3) . .
C72 C73 H73 120.1 . .
C74 C73 H73 120.1 . .
C75 C74 C73 120.6(3) . .
C75 C74 S7 120.8(2) . .
C73 C74 S7 118.6(2) . .
C74 C75 C76 120.8(3) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C71 C76 C75 118.2(2) . .
C71 C76 C70 121.7(2) . .
C75 C76 C70 120.2(2) . .
O73 S7 O71 113.45(14) . .
O73 S7 O72 111.29(14) . .
O71 S7 O72 112.04(14) . .
O73 S7 C74 105.48(13) . .
O71 S7 C74 106.63(13) . .
O72 S7 C74 107.43(13) . .
C81 O8 H8 109.5 . .
C72 C80 C86 111.7(3) . .
C72 C80 H80A 109.3 . .
C86 C80 H80A 109.3 . .
C72 C80 H80B 109.3 . .
C86 C80 H80B 109.3 . .
H80A C80 H80B 107.9 . .
O8 C81 C82 116.6(3) . .
O8 C81 C86 121.2(3) . .
C82 C81 C86 122.2(3) . .
C81 C82 C83 118.1(3) . .
C81 C82 C50 121.8(3) . .
C83 C82 C50 120.1(3) . .
C84 C83 C82 120.0(3) . .
C84 C83 H83 120.0 . .
C82 C83 H83 120.0 . .
C85 C84 C83 121.1(3) . .
C85 C84 S8' 109.6(3) . .
C83 C84 S8' 129.1(3) . .
C85 C84 S8 127.1(3) . .
C83 C84 S8 111.7(3) . .
C84 C85 C86 120.7(3) . .
C84 C85 H85 119.6 . .
C86 C85 H85 119.6 . .
C85 C86 C81 117.9(3) . .
C85 C86 C80 119.6(3) . .
C81 C86 C80 122.5(3) . .
O81 S8 O83 111.8(3) . .
O81 S8 O82 103.0(4) . .
O83 S8 O82 126.4(4) . .
O81 S8 C84 112.6(3) . .
O83 S8 C84 104.7(2) . .
O82 S8 C84 97.6(4) . .
S8 O83 Na1 149.3(3) . 2_665
S8 O83 Na1 121.5(3) . .
Na1 O83 Na1 56.3(2) 2_665 .
O86 S8' O85 116.1(7) . .
O86 S8' O84 96.6(6) . .
O85 S8' O84 113.1(4) . .
O86 S8' C84 117.1(5) . .
O85 S8' C84 102.3(3) . .
O84 S8' C84 112.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O05W 2.290(2) .
Er1 O07W 2.297(2) .
Er1 O03W 2.301(2) .
Er1 O01W 2.341(2) .
Er1 O02W 2.355(2) .
Er1 O06W 2.363(2) .
Er1 O04W 2.369(2) .
Er1 O41 2.375(2) .
Na1 O83 2.328(7) 2_665
Na1 Na1 2.361(11) 2_665
Na1 O83 2.641(7) .
O01W H01Y 0.851(5) .
O01W H01Z 0.850(5) .
O02W H02Y 0.848(5) .
O02W H02Z 0.850(5) .
O03W H03Y 0.849(5) .
O03W H03Z 0.851(5) .
O04W H04Y 0.852(5) .
O04W H04Z 0.848(5) .
O05W H05Y 0.848(5) .
O05W H05Z 0.850(5) .
O06W H06Y 0.852(5) .
O06W H06Z 0.852(5) .
O07W H07Y 0.851(5) .
O07W H07Z 0.853(5) .
O08W H08Y 0.852(5) .
O08W H08Z 0.852(5) .
O09W H09Y 0.849(5) .
O09W H09Z 0.850(5) .
O10W H10Y 0.852(5) .
O10W H10Z 0.854(5) .
O11W H11Y 0.851(5) .
O11W H11Z 0.851(5) .
O12W H12Y 0.850(5) .
O12W H12Z 0.850(5) .
O13W H13Y 0.851(5) .
O13W H13Z 0.851(5) .
O14W H14Y 0.850(5) .
O14W H14Z 0.850(5) .
O15W H15Y 0.849(5) .
O15W H15Z 0.849(5) .
O16W H16Y 0.850(5) .
O16W H16Z 0.851(5) .
O17W H17Y 0.849(5) .
O17W H17Z 0.850(5) .
O18W H18Y 0.851(5) .
O18W H18Z 0.851(5) .
O19W H19Y 0.850(5) .
O19W H19Z 0.850(5) .
O20W H20Y 0.850(5) .
O20W H20Z 0.850(5) .
C101 C106 1.397(4) .
C101 C102 1.409(4) .
C101 C110 1.501(4) .
C102 C103 1.392(4) .
C102 C120 1.508(4) .
C103 C104 1.387(4) .
C103 H103 0.9500 .
C104 C105 1.389(5) .
C104 H104 0.9500 .
C105 C106 1.388(5) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C110 N111 1.480(4) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
N111 C112 1.332(4) .
N111 C115 1.377(4) .
C112 N113 1.331(4) .
C112 H112 0.9500 .
N113 C114 1.376(4) .
N113 C116 1.480(4) .
C114 C115 1.356(4) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 C117 1.507(5) .
C116 H11C 0.9900 .
C116 H11D 0.9900 .
C117 C118 1.513(5) .
C117 H11E 0.9900 .
C117 H11F 0.9900 .
C118 C119 1.512(7) .
C118 H11G 0.9900 .
C118 H11H 0.9900 .
C119 H11I 0.9800 .
C119 H11J 0.9800 .
C119 H11K 0.9800 .
C120 N121 1.476(4) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
N121 C122 1.333(4) .
N121 C125 1.379(4) .
C122 N123 1.328(4) .
C122 H122 0.9500 .
N123 C124 1.381(4) .
N123 C126 1.474(4) .
C124 C125 1.355(4) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C127 1.522(4) .
C126 H12C 0.9900 .
C126 H12D 0.9900 .
C127 C128 1.520(5) .
C127 H12E 0.9900 .
C127 H12F 0.9900 .
C128 C129 1.522(6) .
C128 H12G 0.9900 .
C128 H12H 0.9900 .
C129 H12I 0.9800 .
C129 H12J 0.9800 .
C129 H12K 0.9800 .
C201 C206 1.398(4) .
C201 C202 1.403(4) .
C201 C210 1.503(4) .
C202 C203 1.387(5) .
C202 C220 1.505(4) .
C203 C204 1.388(5) .
C203 H203 0.9500 .
C204 C205 1.384(5) .
C204 H204 0.9500 .
C205 C206 1.379(5) .
C205 H205 0.9500 .
C206 H206 0.9500 .
C210 N211 1.479(4) .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
N211 C212 1.341(4) .
N211 C215 1.377(4) .
C212 N213 1.332(4) .
C212 H212 0.9500 .
N213 C214 1.386(4) .
N213 C216 1.470(4) .
C214 C215 1.352(5) .
C214 H214 0.9500 .
C215 H215 0.9500 .
C216 C217 1.520(4) .
C216 H21C 0.9900 .
C216 H21D 0.9900 .
C217 C218 1.522(4) .
C217 H21E 0.9900 .
C217 H21F 0.9900 .
C218 C219 1.523(4) .
C218 H21G 0.9900 .
C218 H21H 0.9900 .
C219 H21I 0.9800 .
C219 H21J 0.9800 .
C219 H21K 0.9800 .
C220 N221 1.473(4) .
C220 H22A 0.9900 .
C220 H22B 0.9900 .
N221 C222 1.334(4) .
N221 C225 1.380(4) .
C222 N223 1.327(4) .
C222 H222 0.9500 .
N223 C224 1.381(4) .
N223 C226 1.474(4) .
C224 C225 1.359(4) .
C224 H224 0.9500 .
C225 H225 0.9500 .
C226 C227 1.534(5) .
C226 H22C 0.9900 .
C226 H22D 0.9900 .
C227 C228 1.520(5) .
C227 H22E 0.9900 .
C227 H22F 0.9900 .
C228 C229 1.519(5) .
C228 H22G 0.9900 .
C228 H22H 0.9900 .
C229 H22I 0.9800 .
C229 H22J 0.9800 .
C229 H22K 0.9800 .
O1 C11 1.357(3) .
O1 H1 0.8400 .
C10 C42 1.516(4) .
C10 C16 1.517(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.398(4) .
C11 C12 1.406(4) .
C12 C13 1.390(4) .
C12 C20 1.519(4) .
C13 C14 1.396(4) .
C13 H13 0.9500 .
C14 C15 1.394(4) .
C14 S1 1.764(3) .
C15 C16 1.391(4) .
C15 H15 0.9500 .
S1 O13 1.435(2) .
S1 O16 1.437(9) .
S1 O11 1.460(2) .
S1 O14 1.478(9) .
S1 O15 1.481(9) .
S1 O12 1.493(2) .
O2 C21 1.374(3) .
O2 H2 0.8400 .
C20 C26 1.513(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.400(4) .
C21 C26 1.406(4) .
C22 C23 1.395(4) .
C22 C30 1.514(4) .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 C25 1.395(4) .
C24 S2 1.763(3) .
C25 C26 1.389(4) .
C25 H25 0.9500 .
S2 O21 1.456(2) .
S2 O22 1.458(2) .
S2 O23 1.466(2) .
O3 C31 1.354(3) .
O3 H3 0.8400 .
C30 C36 1.510(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.401(4) .
C31 C36 1.410(4) .
C32 C33 1.402(4) .
C32 C40 1.515(4) .
C33 C34 1.389(4) .
C33 H33 0.9500 .
C34 C35 1.397(4) .
C34 S3 1.756(3) .
C35 C36 1.388(4) .
C35 H35 0.9500 .
S3 O31 1.453(2) .
S3 O33 1.463(2) .
S3 O32 1.463(2) .
O4 C41 1.367(3) .
O4 H4 0.8400 .
C40 C46 1.521(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.403(4) .
C41 C46 1.406(4) .
C42 C43 1.405(4) .
C43 C44 1.381(4) .
C43 H43 0.9500 .
C44 C45 1.392(4) .
C44 S4 1.757(3) .
C45 C46 1.382(4) .
C45 H45 0.9500 .
S4 O42 1.449(2) .
S4 O41 1.466(2) .
S4 O43 1.467(2) .
O5 C51 1.362(3) .
O5 H5 0.8400 .
C50 C82 1.518(4) .
C50 C56 1.520(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.401(4) .
C51 C56 1.408(4) .
C52 C53 1.388(4) .
C52 C60 1.523(4) .
C53 C54 1.389(4) .
C53 H53 0.9500 .
C54 C55 1.393(4) .
C54 S5 1.769(3) .
C55 C56 1.396(4) .
C55 H55 0.9500 .
S5 O52 1.455(2) .
S5 O51 1.458(2) .
S5 O53 1.466(2) .
O6 C61 1.366(3) .
O6 H6 0.8400 .
C60 C66 1.521(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C66 1.404(4) .
C61 C62 1.407(4) .
C62 C63 1.391(4) .
C62 C70 1.520(4) .
C63 C64 1.395(4) .
C63 H63 0.9500 .
C64 C65 1.379(4) .
C64 S6 1.772(3) .
C65 C66 1.400(4) .
C65 H65 0.9500 .
S6 O63 1.449(2) .
S6 O62 1.451(2) .
S6 O61 1.474(2) .
O7 C71 1.361(3) .
O7 H7 0.8400 .
C70 C76 1.514(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C76 1.397(4) .
C71 C72 1.405(4) .
C72 C73 1.393(4) .
C72 C80 1.512(4) .
C73 C74 1.395(4) .
C73 H73 0.9500 .
C74 C75 1.388(4) .
C74 S7 1.763(3) .
C75 C76 1.397(4) .
C75 H75 0.9500 .
S7 O73 1.455(2) .
S7 O71 1.458(2) .
S7 O72 1.471(2) .
O8 C81 1.378(3) .
O8 H8 0.8400 .
C80 C86 1.523(5) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C82 1.398(4) .
C81 C86 1.402(4) .
C82 C83 1.399(4) .
C83 C84 1.383(5) .
C83 H83 0.9500 .
C84 C85 1.382(6) .
C84 S8' 1.759(4) .
C84 S8 1.823(4) .
C85 C86 1.385(5) .
C85 H85 0.9500 .
S8 O81 1.459(5) .
S8 O83 1.461(5) .
S8 O82 1.570(12) .
S8' O86 1.241(14) .
S8' O85 1.439(5) .
S8' O84 1.473(5) .
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
_geom_hbond_publ_flag
O01W H01Y O43 0.851(5) 1.995(18) 2.770(3) 151(3) . yes
O01W H01Z O13W 0.850(5) 1.795(7) 2.616(3) 161.9(15) . yes
O02W H02Y O12^a 0.848(5) 1.908(6) 2.755(3) 176.0(14) . yes
O02W H02Y O15^b 0.848(5) 1.669(14) 2.478(10) 159(3) . yes
O02W H02Z O53 0.850(5) 2.013(8) 2.819(3) 157.9(13) . yes
O03W H03Y O11^a 0.849(5) 1.964(10) 2.736(3) 150.8(15) . yes
O03W H03Y O12^a 0.849(5) 2.61(3) 3.288(3) 138(3) . yes
O03W H03Y O15^b 0.849(5) 1.81(3) 2.53(2) 140(4) . yes
O03W H03Z O09W 0.851(5) 1.831(9) 2.670(3) 169(4) . yes
O04W H04Y O08W 0.852(5) 1.902(7) 2.750(3) 174(2) . yes
O04W H04Z O73 0.848(5) 2.042(15) 2.721(3) 136.5(18) 2_665 yes
O05W H05Y O33 0.848(5) 1.806(7) 2.621(3) 160.4(14) 2_666 yes
O05W H05Z O12W 0.850(5) 2.018(19) 2.814(4) 155(4) 1_565 yes
O06W H06Y O53 0.852(5) 1.874(9) 2.705(3) 165(3) . yes
O06W H06Z O31 0.852(5) 1.868(7) 2.701(3) 165.2(17) 2_666 yes
O07W H07Y O81^a 0.851(5) 1.989(18) 2.753(6) 149(3) . yes
O07W H07Y O85^b 0.851(5) 2.00(2) 2.651(6) 133(3) . yes
O07W H07Z Cl1^b 0.853(5) 2.24(4) 2.779(4) 121(3) 2_665 yes
O08W H08Y O42 0.852(5) 1.904(11) 2.740(4) 166(4) . yes
O08W H08Z O11W 0.852(5) 1.93(2) 2.663(4) 144(4) . yes
O09W H09Y O10W 0.849(5) 1.997(12) 2.820(4) 163(3) . yes
O09W H09Z O6 0.850(5) 2.148(17) 2.938(3) 155(4) 1_455 yes
O09W H09Z O73 0.850(5) 2.46(3) 3.015(3) 124(3) 2_665 yes
O10W H10Y O11^a 0.852(5) 2.08(2) 2.858(4) 151(4) . yes
O10W H10Y O14^b 0.852(5) 2.13(2) 2.959(16) 166(4) . yes
O10W H10Z Cl1^b 0.854(5) 1.960(8) 2.808(4) 172(4) 2_665 yes
O11W H11Y O22 0.851(5) 1.997(16) 2.808(3) 159(4) 1_565 yes
O11W H11Z O71 0.851(5) 2.089(9) 2.930(3) 169(4) 2_665 yes
O12W H12Y O72 0.850(5) 2.272(14) 3.086(4) 160(4) 2_655 yes
O12W H12Z O14W 0.850(5) 2.058(9) 2.904(4) 174(5) 2_656 yes
O13W H13Y O52 0.851(5) 1.903(11) 2.737(3) 166(4) . yes
O13W H13Z O43 0.851(5) 2.06(2) 2.853(3) 155(4) 2_666 yes
O14W H14Y O32 0.850(5) 2.025(8) 2.870(3) 173(4) . yes
O14W H14Z O82^a 0.850(5) 1.99(2) 2.785(8) 155(4) 2_666 yes
O14W H14Z O86^b 0.850(5) 2.36(2) 3.129(12) 150(4) 2_666 yes
O15W H15Y O61 0.849(5) 1.975(8) 2.814(3) 169(3) 1_455 yes
O15W H15Z O14W 0.849(5) 2.087(11) 2.924(4) 168(4) 2_556 yes
O16W H16Y O12W 0.850(5) 2.06(2) 2.826(4) 150(4) . yes
O16W H16Z O71 0.851(5) 1.934(12) 2.773(3) 169(5) 2_655 yes
O17W H17Y O12^a 0.849(5) 1.88(3) 2.640(4) 148(5) . yes
O17W H17Y O15^b 0.849(5) 2.65(4) 3.37(2) 144(5) . yes
O17W H17Z O19W^a 0.850(5) 1.74(2) 2.517(6) 151(5) . yes
O17W H17Z O20W^b 0.850(5) 1.664(15) 2.496(9) 165(4) . yes
O18W H18Y O23 0.851(5) 1.773(11) 2.613(3) 169(5) . yes
O18W H18Z O16W 0.851(5) 1.86(2) 2.641(4) 152(5) . yes
O19W^a H19Y^a O51 0.850(5) 1.97(3) 2.789(6) 162(9) . yes
O19W^a H19Z^a O61 0.850(5) 1.97(3) 2.781(6) 160(8) . yes
O20W^b H20Y^b O51 0.850(5) 2.04(3) 2.870(9) 165(10) . yes
O20W^b H20Z^b O61 0.850(5) 1.93(2) 2.771(9) 171(11) . yes
O1 H1 O2 0.84 1.91 2.709(3) 159.3 . yes
O2 H2 O3 0.84 2.31 2.832(3) 120.9 . yes
O2 H2 O32 0.84 2.12 2.815(3) 139.5 2_556 yes
O3 H3 O4 0.84 1.86 2.684(3) 165.3 . yes
O4 H4 O15W 0.84 1.90 2.618(3) 142.2 . yes
O4 H4 O1 0.84 2.48 2.984(3) 119.6 . yes
O5 H5 O8 0.84 1.86 2.670(3) 162.0 . yes
O6 H6 O08W 0.84 1.97 2.601(3) 131.6 1_655 yes
O6 H6 O5 0.84 2.49 3.060(3) 125.7 . yes
O7 H7 O6 0.84 1.90 2.696(3) 156.9 . yes
O8 H8 O7 0.84 1.95 2.725(3) 153.0 . yes
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_4
C106 C101 C102 C103 -1.7(4) .
C110 C101 C102 C103 179.5(3) .
C106 C101 C102 C120 174.1(3) .
C110 C101 C102 C120 -4.6(4) .
C101 C102 C103 C104 2.1(4) .
C120 C102 C103 C104 -174.0(3) .
C102 C103 C104 C105 -1.0(5) .
C103 C104 C105 C106 -0.4(5) .
C104 C105 C106 C101 0.8(5) .
C102 C101 C106 C105 0.3(4) .
C110 C101 C106 C105 179.1(3) .
C106 C101 C110 N111 96.3(3) .
C102 C101 C110 N111 -84.9(3) .
C101 C110 N111 C112 -34.7(4) .
C101 C110 N111 C115 150.5(3) .
C115 N111 C112 N113 -0.2(3) .
C110 N111 C112 N113 -175.6(3) .
N111 C112 N113 C114 0.2(3) .
N111 C112 N113 C116 -175.6(3) .
C112 N113 C114 C115 0.0(3) .
C116 N113 C114 C115 175.8(3) .
N113 C114 C115 N111 -0.1(3) .
C112 N111 C115 C114 0.2(3) .
C110 N111 C115 C114 175.7(3) .
C112 N113 C116 C117 -127.9(3) .
C114 N113 C116 C117 57.0(4) .
N113 C116 C117 C118 66.1(4) .
C116 C117 C118 C119 69.3(5) .
C103 C102 C120 N121 -119.0(3) .
C101 C102 C120 N121 65.1(4) .
C102 C120 N121 C122 -145.6(3) .
C102 C120 N121 C125 38.7(4) .
C125 N121 C122 N123 -1.6(3) .
C120 N121 C122 N123 -178.0(3) .
N121 C122 N123 C124 1.1(3) .
N121 C122 N123 C126 -179.3(3) .
C122 N123 C124 C125 -0.1(3) .
C126 N123 C124 C125 -179.7(3) .
N123 C124 C125 N121 -0.9(3) .
C122 N121 C125 C124 1.6(3) .
C120 N121 C125 C124 177.8(3) .
C122 N123 C126 C127 -118.0(3) .
C124 N123 C126 C127 61.5(4) .
N123 C126 C127 C128 60.1(4) .
C126 C127 C128 C129 66.0(4) .
C206 C201 C202 C203 -0.8(4) .
C210 C201 C202 C203 177.8(3) .
C206 C201 C202 C220 175.3(3) .
C210 C201 C202 C220 -6.2(4) .
C201 C202 C203 C204 0.1(5) .
C220 C202 C203 C204 -176.2(3) .
C202 C203 C204 C205 0.8(5) .
C203 C204 C205 C206 -1.0(5) .
C204 C205 C206 C201 0.3(5) .
C202 C201 C206 C205 0.6(4) .
C210 C201 C206 C205 -178.0(3) .
C206 C201 C210 N211 88.9(3) .
C202 C201 C210 N211 -89.6(3) .
C201 C210 N211 C212 -21.3(4) .
C201 C210 N211 C215 159.8(3) .
C215 N211 C212 N213 0.1(3) .
C210 N211 C212 N213 -178.9(3) .
N211 C212 N213 C214 0.1(3) .
N211 C212 N213 C216 178.6(3) .
C212 N213 C214 C215 -0.2(3) .
C216 N213 C214 C215 -178.8(3) .
N213 C214 C215 N211 0.3(3) .
C212 N211 C215 C214 -0.3(3) .
C210 N211 C215 C214 178.8(3) .
C212 N213 C216 C217 -96.6(3) .
C214 N213 C216 C217 81.7(4) .
N213 C216 C217 C218 68.4(3) .
C216 C217 C218 C219 179.1(3) .
C203 C202 C220 N221 -121.7(3) .
C201 C202 C220 N221 62.2(4) .
C202 C220 N221 C222 -140.5(3) .
C202 C220 N221 C225 42.5(5) .
C225 N221 C222 N223 -0.3(3) .
C220 N221 C222 N223 -177.8(3) .
N221 C222 N223 C224 -0.1(3) .
N221 C222 N223 C226 176.7(3) .
C222 N223 C224 C225 0.4(3) .
C226 N223 C224 C225 -176.3(3) .
N223 C224 C225 N221 -0.5(3) .
C222 N221 C225 C224 0.5(3) .
C220 N221 C225 C224 178.0(3) .
C222 N223 C226 C227 -91.3(4) .
C224 N223 C226 C227 84.9(4) .
N223 C226 C227 C228 -76.8(4) .
C226 C227 C228 C229 178.9(3) .
O1 C11 C12 C13 -179.1(3) .
C16 C11 C12 C13 2.9(4) .
O1 C11 C12 C20 -2.4(4) .
C16 C11 C12 C20 179.6(2) .
C11 C12 C13 C14 -0.8(4) .
C20 C12 C13 C14 -177.6(2) .
C12 C13 C14 C15 -1.4(4) .
C12 C13 C14 S1 174.5(2) .
C13 C14 C15 C16 1.6(4) .
S1 C14 C15 C16 -174.3(2) .
C14 C15 C16 C11 0.4(4) .
C14 C15 C16 C10 177.2(2) .
O1 C11 C16 C15 179.2(2) .
C12 C11 C16 C15 -2.7(4) .
O1 C11 C16 C10 2.4(4) .
C12 C11 C16 C10 -179.5(2) .
C42 C10 C16 C15 -92.8(3) .
C42 C10 C16 C11 83.9(3) .
C15 C14 S1 O13 -147.0(2) .
C13 C14 S1 O13 37.1(3) .
C15 C14 S1 O16 -174.4(11) .
C13 C14 S1 O16 9.7(11) .
C15 C14 S1 O11 -22.3(3) .
C13 C14 S1 O11 161.7(2) .
C15 C14 S1 O14 -54.0(10) .
C13 C14 S1 O14 130.1(10) .
C15 C14 S1 O15 60.8(10) .
C13 C14 S1 O15 -115.1(10) .
C15 C14 S1 O12 93.6(2) .
C13 C14 S1 O12 -82.3(2) .
C13 C12 C20 C26 95.6(3) .
C11 C12 C20 C26 -81.1(3) .
O2 C21 C22 C23 174.4(2) .
C26 C21 C22 C23 -4.0(4) .
O2 C21 C22 C30 -5.3(4) .
C26 C21 C22 C30 176.4(2) .
C21 C22 C23 C24 0.7(4) .
C30 C22 C23 C24 -179.6(2) .
C22 C23 C24 C25 2.4(4) .
C22 C23 C24 S2 -176.0(2) .
C23 C24 C25 C26 -2.2(4) .
S2 C24 C25 C26 176.2(2) .
C24 C25 C26 C21 -1.0(4) .
C24 C25 C26 C20 175.4(2) .
O2 C21 C26 C25 -174.3(2) .
C22 C21 C26 C25 4.2(4) .
O2 C21 C26 C20 9.3(4) .
C22 C21 C26 C20 -172.2(2) .
C12 C20 C26 C25 -82.8(3) .
C12 C20 C26 C21 93.6(3) .
C23 C24 S2 O21 -6.0(3) .
C25 C24 S2 O21 175.6(2) .
C23 C24 S2 O22 115.2(2) .
C25 C24 S2 O22 -63.2(3) .
C23 C24 S2 O23 -125.6(2) .
C25 C24 S2 O23 56.0(3) .
C23 C22 C30 C36 78.3(3) .
C21 C22 C30 C36 -102.0(3) .
O3 C31 C32 C33 179.2(2) .
C36 C31 C32 C33 0.2(4) .
O3 C31 C32 C40 -1.3(4) .
C36 C31 C32 C40 179.8(2) .
C31 C32 C33 C34 -0.6(4) .
C40 C32 C33 C34 179.9(2) .
C32 C33 C34 C35 0.5(4) .
C32 C33 C34 S3 -176.5(2) .
C33 C34 C35 C36 -0.1(4) .
S3 C34 C35 C36 177.0(2) .
C34 C35 C36 C31 -0.2(4) .
C34 C35 C36 C30 -177.1(2) .
O3 C31 C36 C35 -178.9(2) .
C32 C31 C36 C35 0.2(4) .
O3 C31 C36 C30 -1.9(4) .
C32 C31 C36 C30 177.1(2) .
C22 C30 C36 C35 -104.3(3) .
C22 C30 C36 C31 78.8(3) .
C33 C34 S3 O31 6.7(3) .
C35 C34 S3 O31 -170.4(2) .
C33 C34 S3 O33 -114.4(2) .
C35 C34 S3 O33 68.5(2) .
C33 C34 S3 O32 127.2(2) .
C35 C34 S3 O32 -49.9(2) .
C31 C32 C40 C46 -72.7(3) .
C33 C32 C40 C46 106.8(3) .
O4 C41 C42 C43 178.0(2) .
C46 C41 C42 C43 -2.2(4) .
O4 C41 C42 C10 -5.6(4) .
C46 C41 C42 C10 174.2(2) .
C16 C10 C42 C41 -102.9(3) .
C16 C10 C42 C43 73.4(3) .
C41 C42 C43 C44 0.4(4) .
C10 C42 C43 C44 -176.2(2) .
C42 C43 C44 C45 0.9(4) .
C42 C43 C44 S4 -177.0(2) .
C43 C44 C45 C46 -0.4(4) .
S4 C44 C45 C46 177.5(2) .
C44 C45 C46 C41 -1.3(4) .
C44 C45 C46 C40 175.6(2) .
O4 C41 C46 C45 -177.5(2) .
C42 C41 C46 C45 2.7(4) .
O4 C41 C46 C40 5.6(4) .
C42 C41 C46 C40 -174.2(2) .
C32 C40 C46 C45 -79.0(3) .
C32 C40 C46 C41 97.9(3) .
C43 C44 S4 O42 109.6(2) .
C45 C44 S4 O42 -68.3(2) .
C43 C44 S4 O41 -10.5(3) .
C45 C44 S4 O41 171.6(2) .
C43 C44 S4 O43 -130.0(2) .
C45 C44 S4 O43 52.0(3) .
O42 S4 O41 Er1 97.2(3) .
O43 S4 O41 Er1 -29.2(3) .
C44 S4 O41 Er1 -146.3(3) .
O5 C51 C52 C53 177.8(2) .
C56 C51 C52 C53 -1.6(4) .
O5 C51 C52 C60 -7.8(4) .
C56 C51 C52 C60 172.7(2) .
C51 C52 C53 C54 1.1(4) .
C60 C52 C53 C54 -173.2(2) .
C52 C53 C54 C55 -0.6(4) .
C52 C53 C54 S5 175.9(2) .
C53 C54 C55 C56 0.7(4) .
S5 C54 C55 C56 -175.8(2) .
C54 C55 C56 C51 -1.2(4) .
C54 C55 C56 C50 177.0(3) .
O5 C51 C56 C55 -177.7(3) .
C52 C51 C56 C55 1.7(4) .
O5 C51 C56 C50 4.1(4) .
C52 C51 C56 C50 -176.4(3) .
C82 C50 C56 C55 -97.3(3) .
C82 C50 C56 C51 80.8(3) .
C53 C54 S5 O52 117.0(2) .
C55 C54 S5 O52 -66.5(3) .
C53 C54 S5 O51 -4.5(3) .
C55 C54 S5 O51 172.0(2) .
C53 C54 S5 O53 -123.7(2) .
C55 C54 S5 O53 52.8(3) .
C53 C52 C60 C66 91.2(3) .
C51 C52 C60 C66 -83.1(3) .
O6 C61 C62 C63 177.5(2) .
C66 C61 C62 C63 -2.0(4) .
O6 C61 C62 C70 -3.5(4) .
C66 C61 C62 C70 177.1(2) .
C61 C62 C63 C64 0.0(4) .
C70 C62 C63 C64 -179.1(2) .
C62 C63 C64 C65 1.1(4) .
C62 C63 C64 S6 178.7(2) .
C63 C64 C65 C66 -0.2(4) .
S6 C64 C65 C66 -177.8(2) .
C64 C65 C66 C61 -1.7(4) .
C64 C65 C66 C60 175.1(2) .
O6 C61 C66 C65 -176.6(2) .
C62 C61 C66 C65 2.8(4) .
O6 C61 C66 C60 6.8(4) .
C62 C61 C66 C60 -173.8(2) .
C52 C60 C66 C65 -72.5(3) .
C52 C60 C66 C61 104.1(3) .
C65 C64 S6 O63 -133.2(2) .
C63 C64 S6 O63 49.2(3) .
C65 C64 S6 O62 106.0(2) .
C63 C64 S6 O62 -71.7(2) .
C65 C64 S6 O61 -13.8(3) .
C63 C64 S6 O61 168.5(2) .
C63 C62 C70 C76 80.5(3) .
C61 C62 C70 C76 -98.5(3) .
O7 C71 C72 C73 178.0(3) .
C76 C71 C72 C73 -2.1(4) .
O7 C71 C72 C80 -3.4(4) .
C76 C71 C72 C80 176.5(3) .
C71 C72 C73 C74 0.8(4) .
C80 C72 C73 C74 -177.7(3) .
C72 C73 C74 C75 0.4(4) .
C72 C73 C74 S7 -179.2(2) .
C73 C74 C75 C76 -0.3(4) .
S7 C74 C75 C76 179.2(2) .
O7 C71 C76 C75 -178.0(2) .
C72 C71 C76 C75 2.1(4) .
O7 C71 C76 C70 1.2(4) .
C72 C71 C76 C70 -178.6(3) .
C74 C75 C76 C71 -0.9(4) .
C74 C75 C76 C70 179.8(2) .
C62 C70 C76 C71 73.7(3) .
C62 C70 C76 C75 -107.0(3) .
C75 C74 S7 O73 -133.5(2) .
C73 C74 S7 O73 46.0(3) .
C75 C74 S7 O71 -12.6(3) .
C73 C74 S7 O71 166.9(2) .
C75 C74 S7 O72 107.7(2) .
C73 C74 S7 O72 -72.8(2) .
C73 C72 C80 C86 99.5(3) .
C71 C72 C80 C86 -79.1(4) .
O8 C81 C82 C83 175.7(2) .
C86 C81 C82 C83 -1.1(4) .
O8 C81 C82 C50 -4.0(4) .
C86 C81 C82 C50 179.2(3) .
C56 C50 C82 C81 -91.9(3) .
C56 C50 C82 C83 88.4(3) .
C81 C82 C83 C84 0.4(4) .
C50 C82 C83 C84 -179.9(3) .
C82 C83 C84 C85 0.7(5) .
C82 C83 C84 S8' -173.6(3) .
C82 C83 C84 S8 -177.0(2) .
C83 C84 C85 C86 -1.2(5) .
S8' C84 C85 C86 174.1(3) .
S8 C84 C85 C86 176.1(2) .
C84 C85 C86 C81 0.5(4) .
C84 C85 C86 C80 180.0(3) .
O8 C81 C86 C85 -176.0(3) .
C82 C81 C86 C85 0.6(4) .
O8 C81 C86 C80 4.6(4) .
C82 C81 C86 C80 -178.8(3) .
C72 C80 C86 C85 -80.2(3) .
C72 C80 C86 C81 99.2(3) .
C85 C84 S8 O81 -177.7(3) .
C83 C84 S8 O81 -0.2(4) .
C85 C84 S8 O83 60.7(4) .
C83 C84 S8 O83 -121.8(3) .
C85 C84 S8 O82 -70.2(4) .
C83 C84 S8 O82 107.4(4) .
O81 S8 O83 Na1 67.2(7) 2_665
O82 S8 O83 Na1 -59.3(9) 2_665
C84 S8 O83 Na1 -170.6(6) 2_665
O81 S8 O83 Na1 143.2(3) .
O82 S8 O83 Na1 16.6(6) .
C84 S8 O83 Na1 -94.7(3) .
C85 C84 S8' O86 -83.1(7) .
C83 C84 S8' O86 91.7(7) .
C85 C84 S8' O85 148.7(4) .
C83 C84 S8' O85 -36.5(5) .
C85 C84 S8' O84 27.2(4) .
C83 C84 S8' O84 -157.9(4) .
