#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504397.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_4504397
loop_
_publ_author_name
'Liu, Yu'
'Li, Qiang'
'Guo, Dong-Sheng'
'Chen, Kun'
_publ_section_title
;
 Polymeric Capsules and Honeycomb Aggregates Formed
 byp-Sulfonatocalix[6]arene with Phenanthrolinium Compounds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1672
_journal_paper_doi               10.1021/cg0704854
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C90 H108 N8 O45 S6'
_chemical_formula_weight         2214.20
_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                96.668(3)
_cell_angle_beta                 94.163(3)
_cell_angle_gamma                95.226(2)
_cell_formula_units_Z            2
_cell_length_a                   11.862(2)
_cell_length_b                   18.883(3)
_cell_length_c                   22.445(4)
_cell_measurement_reflns_used    10366
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     4955.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         17370
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+7.4238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                12331
_reflns_number_total             17370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0704854si20070528_081142.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4954.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504397
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
S1 S 0.51539(8) 0.17749(5) 0.52570(4) 0.0175(2) Uani 1 1 d .
S2 S 0.72630(9) 0.39996(5) 0.24944(4) 0.0180(2) Uani 1 1 d .
S3 S 1.32605(9) 0.58359(5) 0.21405(4) 0.0188(2) Uani 1 1 d .
O1 O 0.9969(2) 0.28575(15) 0.52002(11) 0.0189(6) Uani 1 1 d .
H1 H 1.0156 0.2883 0.4849 0.028 Uiso 1 1 calc R
O2 O 1.0762(2) 0.32377(14) 0.42336(11) 0.0167(6) Uani 1 1 d .
H2 H 1.1269 0.3085 0.4024 0.025 Uiso 1 1 calc R
O3 O 1.0337(2) 0.57995(15) 0.41503(12) 0.0208(6) Uani 1 1 d .
H3 H 1.0233 0.6217 0.4295 0.031 Uiso 1 1 calc R
O4 O 0.4540(3) 0.23249(16) 0.50217(13) 0.0286(7) Uani 1 1 d .
O5 O 0.5001(3) 0.17418(16) 0.58928(12) 0.0271(7) Uani 1 1 d .
O6 O 0.4906(2) 0.10798(15) 0.48955(13) 0.0248(7) Uani 1 1 d .
O7 O 0.7161(3) 0.47633(15) 0.25747(13) 0.0291(7) Uani 1 1 d .
O8 O 0.6203(2) 0.35703(16) 0.25255(13) 0.0276(7) Uani 1 1 d .
O9 O 0.7830(3) 0.37885(15) 0.19525(11) 0.0242(7) Uani 1 1 d .
O10 O 1.4024(3) 0.64868(16) 0.22870(13) 0.0293(7) Uani 1 1 d .
O11 O 1.2508(3) 0.58456(17) 0.15963(12) 0.0267(7) Uani 1 1 d .
O12 O 1.3839(2) 0.51858(15) 0.21188(12) 0.0235(7) Uani 1 1 d .
C1 C 0.8857(3) 0.25805(19) 0.51773(17) 0.0141(8) Uani 1 1 d .
C2 C 0.8416(3) 0.2545(2) 0.57363(16) 0.0143(8) Uani 1 1 d .
C3 C 0.7296(3) 0.22779(19) 0.57519(17) 0.0150(8) Uani 1 1 d .
H3A H 0.6991 0.2247 0.6129 0.018 Uiso 1 1 calc R
C4 C 0.6613(3) 0.2055(2) 0.52244(17) 0.0158(8) Uani 1 1 d .
C5 C 0.7066(3) 0.2076(2) 0.46685(17) 0.0160(8) Uani 1 1 d .
H5 H 0.6596 0.1913 0.4309 0.019 Uiso 1 1 calc R
C6 C 0.8197(3) 0.23304(19) 0.46326(17) 0.0147(8) Uani 1 1 d .
C7 C 0.8700(3) 0.2303(2) 0.40295(16) 0.0154(8) Uani 1 1 d .
H7A H 0.8200 0.1957 0.3738 0.019 Uiso 1 1 calc R
H7B H 0.9445 0.2108 0.4073 0.019 Uiso 1 1 calc R
C8 C 0.9891(3) 0.3437(2) 0.38597(16) 0.0147(8) Uani 1 1 d .
C9 C 0.8875(3) 0.3003(2) 0.37568(16) 0.0146(8) Uani 1 1 d .
C10 C 0.8019(3) 0.3200(2) 0.33600(16) 0.0142(8) Uani 1 1 d .
H10 H 0.7311 0.2915 0.3280 0.017 Uiso 1 1 calc R
C11 C 0.8219(3) 0.3813(2) 0.30885(16) 0.0144(8) Uani 1 1 d .
C12 C 0.9231(3) 0.4261(2) 0.32156(16) 0.0141(8) Uani 1 1 d .
H12 H 0.9339 0.4688 0.3033 0.017 Uiso 1 1 calc R
C13 C 1.0081(3) 0.40764(19) 0.36116(16) 0.0126(8) Uani 1 1 d .
C14 C 1.1207(3) 0.4532(2) 0.37744(16) 0.0149(8) Uani 1 1 d .
H14A H 1.1275 0.4682 0.4214 0.018 Uiso 1 1 calc R
H14B H 1.1823 0.4225 0.3688 0.018 Uiso 1 1 calc R
C15 C 1.0988(3) 0.5830(2) 0.36780(16) 0.0144(8) Uani 1 1 d .
C16 C 1.1413(3) 0.5192(2) 0.34656(16) 0.0149(8) Uani 1 1 d .
C17 C 1.2099(3) 0.5194(2) 0.29916(16) 0.0152(8) Uani 1 1 d .
H17 H 1.2388 0.4762 0.2841 0.018 Uiso 1 1 calc R
C18 C 1.2371(3) 0.5812(2) 0.27328(16) 0.0161(8) Uani 1 1 d .
C19 C 1.1935(3) 0.6448(2) 0.29514(17) 0.0176(9) Uani 1 1 d .
H19 H 1.2116 0.6872 0.2773 0.021 Uiso 1 1 calc R
C20 C 1.1241(3) 0.6467(2) 0.34254(16) 0.0163(8) Uani 1 1 d .
C21 C 1.0867(3) 0.7176(2) 0.36834(16) 0.0167(8) Uani 1 1 d .
H21A H 1.0056 0.7112 0.3763 0.020 Uiso 1 1 calc R
H21B H 1.0952 0.7526 0.3390 0.020 Uiso 1 1 calc R
S4 S 0.22404(8) 0.89528(5) -0.24467(4) 0.0149(2) Uani 1 1 d .
S5 S 0.01807(9) 0.68330(6) 0.03473(5) 0.0217(2) Uani 1 1 d D
S6 S 0.17673(9) 0.93043(5) 0.29517(4) 0.0166(2) Uani 1 1 d .
O13 O 0.5762(2) 0.83055(14) -0.06525(11) 0.0148(6) Uani 1 1 d .
H13 H 0.6278 0.8127 -0.0839 0.022 Uiso 1 1 calc R
O14 O 0.4999(2) 0.78873(14) 0.03092(11) 0.0168(6) Uani 1 1 d .
H14 H 0.5178 0.7941 -0.0039 0.025 Uiso 1 1 calc R
O15 O 0.4647(2) 0.92326(14) 0.09178(12) 0.0202(6) Uani 1 1 d .
H15 H 0.4796 0.8815 0.0802 0.030 Uiso 1 1 calc R
O16 O 0.1982(2) 0.96846(14) -0.22888(12) 0.0229(7) Uani 1 1 d .
O17 O 0.2811(2) 0.88621(16) -0.29981(11) 0.0236(7) Uani 1 1 d .
O18 O 0.1235(2) 0.84418(15) -0.24485(12) 0.0215(6) Uani 1 1 d .
O19 O -0.0434(11) 0.6991(5) -0.0197(3) 0.0165(19) Uani 0.607(19) 1 d PDU
O20 O 0.0077(7) 0.6097(4) 0.0433(6) 0.039(2) Uani 0.607(19) 1 d PDU
O21 O -0.0151(7) 0.7293(6) 0.0882(3) 0.034(2) Uani 0.607(19) 1 d PDU
O19' O -0.0442(15) 0.7191(8) -0.0092(6) 0.019(3) Uani 0.393(19) 1 d PDU
O20' O 0.0083(11) 0.6051(4) 0.0136(8) 0.037(3) Uani 0.393(19) 1 d PDU
O21' O -0.0134(11) 0.6968(9) 0.0951(3) 0.030(3) Uani 0.393(19) 1 d PDU
O22 O 0.1130(3) 0.86006(16) 0.28807(13) 0.0291(7) Uani 1 1 d .
O23 O 0.2541(3) 0.94232(17) 0.35068(12) 0.0279(7) Uani 1 1 d .
O24 O 0.1074(3) 0.98846(16) 0.28953(12) 0.0268(7) Uani 1 1 d .
C22 C 0.4914(3) 0.8459(2) -0.10605(16) 0.0130(8) Uani 1 1 d .
C23 C 0.5105(3) 0.90616(19) -0.13634(15) 0.0118(8) Uani 1 1 d .
C24 C 0.4252(3) 0.9207(2) -0.17747(16) 0.0142(8) Uani 1 1 d .
H24 H 0.4365 0.9609 -0.1990 0.017 Uiso 1 1 calc R
C25 C 0.3236(3) 0.8768(2) -0.18724(16) 0.0127(8) Uani 1 1 d .
C26 C 0.3056(3) 0.81763(19) -0.15680(16) 0.0133(8) Uani 1 1 d .
H26 H 0.2356 0.7881 -0.1642 0.016 Uiso 1 1 calc R
C27 C 0.3903(3) 0.80094(19) -0.11510(16) 0.0129(8) Uani 1 1 d .
C28 C 0.3757(3) 0.73264(19) -0.08607(16) 0.0132(8) Uani 1 1 d .
H28A H 0.4513 0.7149 -0.0805 0.016 Uiso 1 1 calc R
H28B H 0.3277 0.6963 -0.1147 0.016 Uiso 1 1 calc R
C29 C 0.3892(3) 0.7620(2) 0.02827(16) 0.0144(8) Uani 1 1 d .
C30 C 0.3241(3) 0.73676(19) -0.02615(16) 0.0141(8) Uani 1 1 d .
C31 C 0.2098(3) 0.7130(2) -0.02351(17) 0.0157(8) Uani 1 1 d .
H31 H 0.1636 0.6968 -0.0597 0.019 Uiso 1 1 calc R
C32 C 0.1628(3) 0.7128(2) 0.03135(17) 0.0155(8) Uani 1 1 d .
C33 C 0.2295(3) 0.7354(2) 0.08450(17) 0.0165(8) Uani 1 1 d .
H33 H 0.1973 0.7338 0.1219 0.020 Uiso 1 1 calc R
C34 C 0.3431(3) 0.7603(2) 0.08363(16) 0.0135(8) Uani 1 1 d .
C35 C 0.4135(3) 0.7889(2) 0.14260(16) 0.0140(8) Uani 1 1 d .
H35A H 0.4033 0.7543 0.1722 0.017 Uiso 1 1 calc R
H35B H 0.4950 0.7950 0.1355 0.017 Uiso 1 1 calc R
C36 C 0.4003(3) 0.9221(2) 0.13943(16) 0.0148(8) Uani 1 1 d .
C37 C 0.3757(3) 0.8604(2) 0.16724(16) 0.0145(8) Uani 1 1 d .
C38 C 0.3078(3) 0.8644(2) 0.21539(16) 0.0162(8) Uani 1 1 d .
H38 H 0.2904 0.8232 0.2348 0.019 Uiso 1 1 calc R
C39 C 0.2656(3) 0.9286(2) 0.23526(16) 0.0150(8) Uani 1 1 d .
C40 C 0.2905(3) 0.9894(2) 0.20744(16) 0.0142(8) Uani 1 1 d .
H40 H 0.2621 1.0331 0.2216 0.017 Uiso 1 1 calc R
C41 C 0.3572(3) 0.9863(2) 0.15859(16) 0.0137(8) Uani 1 1 d .
C42 C 0.3754(3) 1.0498(2) 0.12469(16) 0.0144(8) Uani 1 1 d .
H42A H 0.3160 1.0819 0.1341 0.017 Uiso 1 1 calc R
H42B H 0.3636 1.0325 0.0811 0.017 Uiso 1 1 calc R
N1 N 0.8518(3) 0.87157(17) 0.99669(14) 0.0190(7) Uani 1 1 d .
N2 N 0.9446(3) 0.9339(2) 0.90579(14) 0.0188(8) Uani 1 1 d .
C43 C 0.8038(4) 0.8420(2) 1.04060(17) 0.0210(9) Uani 1 1 d .
H43 H 0.8123 0.7931 1.0439 0.025 Uiso 1 1 calc R
C44 C 0.7413(4) 0.8792(2) 1.08250(18) 0.0233(9) Uani 1 1 d .
H44 H 0.7078 0.8553 1.1128 0.028 Uiso 1 1 calc R
C45 C 0.7288(3) 0.9500(2) 1.07947(17) 0.0200(9) Uani 1 1 d .
H45 H 0.6869 0.9758 1.1076 0.024 Uiso 1 1 calc R
C46 C 0.7794(3) 0.9841(2) 1.03375(17) 0.0189(9) Uani 1 1 d .
C47 C 0.7722(4) 1.0582(2) 1.02697(18) 0.0238(10) Uani 1 1 d .
H47 H 0.7314 1.0864 1.0540 0.029 Uiso 1 1 calc R
C48 C 0.8227(4) 1.0887(2) 0.98266(18) 0.0233(10) Uani 1 1 d .
H48 H 0.8170 1.1379 0.9791 0.028 Uiso 1 1 calc R
C49 C 0.8845(3) 1.0472(2) 0.94120(17) 0.0170(9) Uani 1 1 d .
C50 C 0.9379(4) 1.0760(2) 0.89401(18) 0.0244(10) Uani 1 1 d .
H50 H 0.9357 1.1253 0.8896 0.029 Uiso 1 1 calc R
C51 C 0.9932(4) 1.0330(2) 0.85432(18) 0.0229(9) Uani 1 1 d .
H51 H 1.0296 1.0524 0.8226 0.027 Uiso 1 1 calc R
C52 C 0.9951(4) 0.9610(2) 0.86121(18) 0.0242(10) Uani 1 1 d .
H52 H 1.0327 0.9308 0.8339 0.029 Uiso 1 1 calc R
C53 C 0.8901(3) 0.9744(2) 0.94657(16) 0.0143(8) Uani 1 1 d .
C54 C 0.8386(3) 0.9417(2) 0.99416(17) 0.0150(8) Uani 1 1 d .
N3 N 0.3388(3) 0.37360(18) 0.49174(15) 0.0213(8) Uani 1 1 d .
N4 N 0.4407(3) 0.4295(2) 0.40010(15) 0.0220(8) Uani 1 1 d .
C55 C 0.2879(4) 0.3471(2) 0.53615(18) 0.0232(9) Uani 1 1 d .
H55 H 0.2891 0.2975 0.5394 0.028 Uiso 1 1 calc R
C56 C 0.2321(4) 0.3888(2) 0.57888(19) 0.0261(10) Uani 1 1 d .
H56 H 0.1953 0.3672 0.6094 0.031 Uiso 1 1 calc R
C57 C 0.2317(4) 0.4604(3) 0.57588(18) 0.0270(10) Uani 1 1 d .
H57 H 0.1947 0.4893 0.6043 0.032 Uiso 1 1 calc R
C58 C 0.2871(3) 0.4911(2) 0.52994(18) 0.0214(9) Uani 1 1 d .
C59 C 0.2913(4) 0.5655(2) 0.5235(2) 0.0303(11) Uani 1 1 d .
H59 H 0.2544 0.5964 0.5506 0.036 Uiso 1 1 calc R
C60 C 0.3469(4) 0.5928(2) 0.4795(2) 0.0325(12) Uani 1 1 d .
H60 H 0.3512 0.6428 0.4772 0.039 Uiso 1 1 calc R
C61 C 0.3992(4) 0.5478(2) 0.43644(19) 0.0257(10) Uani 1 1 d .
C62 C 0.4570(4) 0.5721(3) 0.3892(2) 0.0340(12) Uani 1 1 d .
H62 H 0.4642 0.6218 0.3853 0.041 Uiso 1 1 calc R
C63 C 0.5031(4) 0.5258(3) 0.3485(2) 0.0345(12) Uani 1 1 d .
H63 H 0.5416 0.5431 0.3167 0.041 Uiso 1 1 calc R
C64 C 0.4927(4) 0.4531(3) 0.35459(19) 0.0290(11) Uani 1 1 d .
H64 H 0.5228 0.4201 0.3262 0.035 Uiso 1 1 calc R
C65 C 0.3937(3) 0.4740(2) 0.44162(18) 0.0200(9) Uani 1 1 d .
C66 C 0.3384(3) 0.4444(2) 0.48929(17) 0.0177(9) Uani 1 1 d .
N5 N 0.2026(3) 0.94411(17) 0.47018(15) 0.0157(7) Uani 1 1 d .
N6 N 0.0001(3) 0.88379(17) 0.41523(14) 0.0189(7) Uani 1 1 d .
C67 C 0.3056(3) 0.9720(2) 0.49343(18) 0.0188(9) Uani 1 1 d .
H67 H 0.3652 0.9788 0.4680 0.023 Uiso 1 1 calc R
C68 C 0.3255(4) 0.9911(2) 0.55528(17) 0.0197(9) Uani 1 1 d .
H68 H 0.3993 1.0099 0.5723 0.024 Uiso 1 1 calc R
C69 C 0.2394(4) 0.9829(2) 0.59147(18) 0.0197(9) Uani 1 1 d .
H69 H 0.2532 0.9965 0.6336 0.024 Uiso 1 1 calc R
C70 C 0.1297(4) 0.9543(2) 0.56682(17) 0.0167(8) Uani 1 1 d .
C71 C 0.0336(4) 0.9445(2) 0.60152(17) 0.0203(9) Uani 1 1 d .
H71 H 0.0417 0.9594 0.6437 0.024 Uiso 1 1 calc R
C72 C -0.0685(4) 0.9145(2) 0.57489(18) 0.0216(9) Uani 1 1 d .
H72 H -0.1308 0.9086 0.5988 0.026 Uiso 1 1 calc R
C73 C -0.0846(3) 0.8915(2) 0.51152(18) 0.0184(9) Uani 1 1 d .
C74 C -0.1879(4) 0.8590(2) 0.48222(19) 0.0241(10) Uani 1 1 d .
H74 H -0.2518 0.8499 0.5044 0.029 Uiso 1 1 calc R
C75 C -0.1953(4) 0.8406(2) 0.4212(2) 0.0277(10) Uani 1 1 d .
H75 H -0.2648 0.8188 0.4005 0.033 Uiso 1 1 calc R
C76 C -0.0997(4) 0.8540(2) 0.3894(2) 0.0247(10) Uani 1 1 d .
H76 H -0.1068 0.8411 0.3470 0.030 Uiso 1 1 calc R
C77 C 0.0069(3) 0.9020(2) 0.47564(17) 0.0171(9) Uani 1 1 d .
C78 C 0.1142(3) 0.9337(2) 0.50431(16) 0.0157(8) Uani 1 1 d .
N7 N 0.3053(3) 0.55765(17) 0.03961(15) 0.0173(7) Uani 1 1 d .
N8 N 0.5016(3) 0.61833(18) 0.10128(15) 0.0220(8) Uani 1 1 d .
C79 C 0.2057(4) 0.5269(2) 0.01320(18) 0.0222(9) Uani 1 1 d .
H79 H 0.1438 0.5174 0.0367 0.027 Uiso 1 1 calc R
C80 C 0.1930(4) 0.5089(2) -0.04920(18) 0.0245(10) Uani 1 1 d .
H80 H 0.1221 0.4876 -0.0685 0.029 Uiso 1 1 calc R
C81 C 0.2832(4) 0.5222(2) -0.08239(18) 0.0235(10) Uani 1 1 d .
H81 H 0.2748 0.5101 -0.1249 0.028 Uiso 1 1 calc R
C82 C 0.3881(4) 0.5536(2) -0.05399(18) 0.0204(9) Uani 1 1 d .
C83 C 0.4868(4) 0.5692(2) -0.0859(2) 0.0272(10) Uani 1 1 d .
H83 H 0.4833 0.5570 -0.1283 0.033 Uiso 1 1 calc R
C84 C 0.5838(4) 0.6009(2) -0.0558(2) 0.0298(11) Uani 1 1 d .
H84 H 0.6475 0.6113 -0.0777 0.036 Uiso 1 1 calc R
C85 C 0.5944(4) 0.6195(2) 0.00804(19) 0.0230(9) Uani 1 1 d .
C86 C 0.6954(4) 0.6511(2) 0.0412(2) 0.0320(11) Uani 1 1 d .
H86 H 0.7613 0.6627 0.0213 0.038 Uiso 1 1 calc R
C87 C 0.6971(4) 0.6648(2) 0.1027(2) 0.0332(11) Uani 1 1 d .
H87 H 0.7646 0.6856 0.1259 0.040 Uiso 1 1 calc R
C88 C 0.5988(4) 0.6478(2) 0.1306(2) 0.0320(11) Uani 1 1 d .
H88 H 0.6014 0.6580 0.1732 0.038 Uiso 1 1 calc R
C89 C 0.5009(3) 0.6041(2) 0.04128(18) 0.0191(9) Uani 1 1 d .
C90 C 0.3969(3) 0.5718(2) 0.00839(18) 0.0179(9) Uani 1 1 d .
H5A H 0.193(4) 0.925(3) 0.431(2) 0.032(13) Uiso 1 1 d .
H4 H 0.431(4) 0.386(2) 0.4036(18) 0.017(12) Uiso 1 1 d .
H7 H 0.310(4) 0.567(3) 0.082(2) 0.047(16) Uiso 1 1 d .
H2A H 0.943(5) 0.891(3) 0.913(2) 0.045(16) Uiso 1 1 d .
O25 O 0.8690(3) 0.59308(19) 0.89606(15) 0.0509(10) Uani 1 1 d .
H25A H 0.9040 0.6117 0.9294 0.076 Uiso 1 1 d R
H25B H 0.9196 0.5766 0.8750 0.076 Uiso 1 1 d R
O26 O 0.0222(4) 0.5448(2) 0.83139(19) 0.0619(11) Uani 1 1 d .
H26A H 0.0938 0.5551 0.8356 0.093 Uiso 1 1 d R
H26B H 0.0119 0.4994 0.8297 0.093 Uiso 1 1 d R
O27 O 0.7141(3) 0.7730(2) 0.86882(16) 0.0588(12) Uani 1 1 d .
H27A H 0.7217 0.7547 0.9016 0.088 Uiso 1 1 d R
H27B H 0.7740 0.8005 0.8664 0.088 Uiso 1 1 d R
O28 O 0.7204(3) 0.60631(18) 0.82199(15) 0.0492(10) Uani 1 1 d .
H28C H 0.6823 0.5655 0.8191 0.074 Uiso 1 1 d R
H28D H 0.6935 0.6338 0.8489 0.074 Uiso 1 1 d R
O29 O 0.5848(3) 0.73614(18) 0.76386(14) 0.0390(8) Uani 1 1 d .
H29A H 0.5657 0.7757 0.7801 0.059 Uiso 1 1 d R
H29B H 0.5249 0.7073 0.7558 0.059 Uiso 1 1 d R
O30 O 0.6389(3) 0.90940(18) 0.62362(15) 0.0452(9) Uani 1 1 d .
H30A H 0.6869 0.9425 0.6417 0.068 Uiso 1 1 d R
H30B H 0.6301 0.9166 0.5869 0.068 Uiso 1 1 d R
O31 O 0.5104(3) 0.92641(18) 0.32896(14) 0.0390(9) Uani 1 1 d .
H31A H 0.4439 0.9387 0.3223 0.059 Uiso 1 1 d R
H31B H 0.5076 0.8974 0.3552 0.059 Uiso 1 1 d R
O32 O 0.0105(3) 0.6000(2) 0.17334(15) 0.0474(10) Uani 1 1 d .
H32A H -0.0026 0.6166 0.1402 0.071 Uiso 1 1 d R
H32B H 0.0820 0.6047 0.1818 0.071 Uiso 1 1 d R
O33 O 0.6591(3) 0.91182(18) 0.24140(17) 0.0463(9) Uani 1 1 d .
H33A H 0.5978 0.9234 0.2249 0.069 Uiso 1 1 d R
H33B H 0.7003 0.9503 0.2551 0.069 Uiso 1 1 d R
O34 O 0.7526(3) 0.79900(17) 0.21999(14) 0.0373(8) Uani 1 1 d .
H34A H 0.7172 0.7927 0.1852 0.056 Uiso 1 1 d R
H34B H 0.7933 0.8389 0.2234 0.056 Uiso 1 1 d R
O35 O 0.5426(3) 0.71102(17) 0.32765(13) 0.0347(8) Uani 1 1 d .
H35C H 0.5029 0.7403 0.3463 0.052 Uiso 1 1 d R
H35D H 0.5054 0.6942 0.2945 0.052 Uiso 1 1 d R
O36 O 0.7489(3) 0.71839(17) 0.29570(14) 0.0371(8) Uani 1 1 d .
H36A H 0.8119 0.7368 0.3140 0.056 Uiso 1 1 d R
H36B H 0.7284 0.6809 0.3114 0.056 Uiso 1 1 d R
O37 O 0.0475(2) 0.21219(15) 0.11006(12) 0.0242(7) Uani 1 1 d .
H37A H 0.0224 0.2299 0.0792 0.036 Uiso 1 1 d R
H37B H -0.0078 0.1876 0.1224 0.036 Uiso 1 1 d R
O38 O 0.9598(3) 0.80860(18) 0.19320(15) 0.0421(9) Uani 1 1 d .
H38A H 0.9935 0.7773 0.1729 0.063 Uiso 1 1 d R
H38B H 1.0095 0.8341 0.2177 0.063 Uiso 1 1 d R
O39 O 0.1749(3) 0.33498(17) 0.25481(14) 0.0373(8) Uani 1 1 d .
H39A H 0.1887 0.3564 0.2904 0.056 Uiso 1 1 d R
H39B H 0.2380 0.3319 0.2395 0.056 Uiso 1 1 d R
O40 O 0.4377(3) 0.28119(15) 0.39167(12) 0.0264(7) Uani 1 1 d .
H40A H 0.4472 0.2755 0.4286 0.040 Uiso 1 1 d R
H40B H 0.4969 0.3053 0.3828 0.040 Uiso 1 1 d R
O41 O 0.2106(3) 0.25689(17) 0.35245(14) 0.0331(8) Uani 1 1 d .
H41A H 0.2536 0.2252 0.3411 0.050 Uiso 1 1 d R
H41B H 0.1485 0.2354 0.3605 0.050 Uiso 1 1 d R
O42 O 0.5088(3) 0.17139(16) 0.31560(13) 0.0316(7) Uani 1 1 d .
H42C H 0.5688 0.1509 0.3104 0.047 Uiso 1 1 d R
H42D H 0.4523 0.1404 0.3048 0.047 Uiso 1 1 d R
O43 O 0.1077(3) 0.13696(16) 0.28246(13) 0.0312(7) Uani 1 1 d .
H43A H 0.1130 0.0921 0.2770 0.047 Uiso 1 1 d R
H43B H 0.0436 0.1443 0.2661 0.047 Uiso 1 1 d R
O44 O 0.8483(3) 0.6048(2) 0.26280(19) 0.0588(11) Uani 1 1 d .
H44A H 0.8312 0.5608 0.2495 0.088 Uiso 1 1 d R
H44B H 0.9169 0.6097 0.2777 0.088 Uiso 1 1 d R
O45 O 0.9588(3) 0.28436(16) 0.20793(13) 0.0278(7) Uani 1 1 d .
H45A H 0.9266 0.2700 0.2376 0.042 Uiso 1 1 d R
H45B H 0.9142 0.3098 0.1905 0.042 Uiso 1 1 d R
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'
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
O4 S1 O6 112.82(18) . .
O4 S1 O5 111.68(19) . .
O6 S1 O5 112.58(18) . .
O4 S1 C4 105.77(18) . .
O6 S1 C4 107.67(18) . .
O5 S1 C4 105.75(18) . .
O8 S2 O7 113.25(19) . .
O8 S2 O9 113.08(18) . .
O7 S2 O9 111.43(18) . .
O8 S2 C11 107.26(17) . .
O7 S2 C11 107.55(17) . .
O9 S2 C11 103.54(17) . .
O10 S3 O12 113.37(19) . .
O10 S3 O11 112.59(18) . .
O12 S3 O11 111.84(18) . .
O10 S3 C18 106.01(18) . .
O12 S3 C18 106.51(18) . .
O11 S3 C18 105.85(17) . .
C1 O1 H1 109.5 . .
C8 O2 H2 109.5 . .
C15 O3 H3 109.5 . .
O1 C1 C2 115.4(3) . .
O1 C1 C6 123.0(3) . .
C2 C1 C6 121.6(4) . .
C3 C2 C1 119.0(3) . .
C3 C2 C21 120.1(3) . 2_766
C1 C2 C21 120.9(4) . 2_766
C2 C3 C4 120.8(4) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C5 119.9(4) . .
C3 C4 S1 119.8(3) . .
C5 C4 S1 120.2(3) . .
C6 C5 C4 121.1(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C1 117.5(3) . .
C5 C6 C7 120.5(3) . .
C1 C6 C7 121.9(4) . .
C6 C7 C9 117.4(3) . .
C6 C7 H7A 108.0 . .
C9 C7 H7A 108.0 . .
C6 C7 H7B 108.0 . .
C9 C7 H7B 108.0 . .
H7A C7 H7B 107.2 . .
C9 C8 O2 119.1(3) . .
C9 C8 C13 122.9(3) . .
O2 C8 C13 118.0(3) . .
C8 C9 C10 118.2(3) . .
C8 C9 C7 121.6(3) . .
C10 C9 C7 120.1(3) . .
C11 C10 C9 119.3(4) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 121.8(3) . .
C10 C11 S2 120.4(3) . .
C12 C11 S2 117.4(3) . .
C13 C12 C11 119.6(3) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C8 118.1(3) . .
C12 C13 C14 123.0(3) . .
C8 C13 C14 118.9(3) . .
C16 C14 C13 117.4(3) . .
C16 C14 H14A 108.0 . .
C13 C14 H14A 108.0 . .
C16 C14 H14B 108.0 . .
C13 C14 H14B 108.0 . .
H14A C14 H14B 107.2 . .
O3 C15 C16 115.8(3) . .
O3 C15 C20 122.4(3) . .
C16 C15 C20 121.8(4) . .
C17 C16 C15 118.4(3) . .
C17 C16 C14 120.7(3) . .
C15 C16 C14 120.8(3) . .
C18 C17 C16 121.5(4) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 119.3(4) . .
C17 C18 S3 122.6(3) . .
C19 C18 S3 118.1(3) . .
C20 C19 C18 121.0(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C15 118.1(4) . .
C19 C20 C21 119.4(3) . .
C15 C20 C21 122.3(4) . .
C20 C21 C2 109.6(3) . 2_766
C20 C21 H21A 109.8 . .
C2 C21 H21A 109.8 2_766 .
C20 C21 H21B 109.8 . .
C2 C21 H21B 109.8 2_766 .
H21A C21 H21B 108.2 . .
O16 S4 O17 112.62(17) . .
O16 S4 O18 111.41(18) . .
O17 S4 O18 113.31(17) . .
O16 S4 C25 106.71(16) . .
O17 S4 C25 105.25(17) . .
O18 S4 C25 106.94(17) . .
O20 S5 O21' 86.1(5) . .
O20 S5 O19 114.5(5) . .
O21' S5 O19 127.0(8) . .
O20 S5 O19' 128.9(7) . .
O21' S5 O19' 115.0(7) . .
O19 S5 O19' 16.7(7) . .
O20 S5 O20' 26.2(4) . .
O21' S5 O20' 111.4(5) . .
O19 S5 O20' 92.7(6) . .
O19' S5 O20' 108.9(6) . .
O20 S5 O21 111.5(4) . .
O21' S5 O21 25.6(4) . .
O19 S5 O21 109.9(5) . .
O19' S5 O21 94.8(7) . .
O20' S5 O21 135.9(5) . .
O20 S5 C32 109.3(4) . .
O21' S5 C32 110.3(5) . .
O19 S5 C32 107.5(6) . .
O19' S5 C32 105.7(8) . .
O20' S5 C32 104.8(5) . .
O21 S5 C32 103.6(4) . .
O24 S6 O22 114.06(19) . .
O24 S6 O23 112.51(18) . .
O22 S6 O23 111.57(18) . .
O24 S6 C39 106.99(17) . .
O22 S6 C39 105.36(18) . .
O23 S6 C39 105.59(17) . .
C22 O13 H13 109.5 . .
C29 O14 H14 109.5 . .
C36 O15 H15 109.5 . .
O20' O20 S5 82.8(9) . .
O21' O21 S5 71.6(9) . .
O20 O20' S5 71.0(9) . .
O21 O21' S5 82.8(9) . .
O13 C22 C27 118.6(3) . .
O13 C22 C23 118.8(3) . .
C27 C22 C23 122.7(3) . .
C24 C23 C22 118.2(3) . .
C24 C23 C42 123.2(3) . 2_675
C22 C23 C42 118.5(3) . 2_675
C23 C24 C25 120.2(3) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 121.0(3) . .
C26 C25 S4 121.7(3) . .
C24 C25 S4 117.1(3) . .
C25 C26 C27 120.4(3) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C22 C27 C26 117.5(3) . .
C22 C27 C28 121.6(3) . .
C26 C27 C28 120.7(3) . .
C27 C28 C30 117.3(3) . .
C27 C28 H28A 108.0 . .
C30 C28 H28A 108.0 . .
C27 C28 H28B 108.0 . .
C30 C28 H28B 108.0 . .
H28A C28 H28B 107.2 . .
O14 C29 C34 115.6(3) . .
O14 C29 C30 123.0(3) . .
C34 C29 C30 121.4(4) . .
C31 C30 C29 117.9(3) . .
C31 C30 C28 120.2(3) . .
C29 C30 C28 121.8(3) . .
C32 C31 C30 120.9(3) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C33 C32 C31 120.2(4) . .
C33 C32 S5 118.9(3) . .
C31 C32 S5 120.9(3) . .
C32 C33 C34 120.6(4) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C33 C34 C29 119.0(3) . .
C33 C34 C35 119.7(3) . .
C29 C34 C35 121.2(3) . .
C37 C35 C34 109.5(3) . .
C37 C35 H35A 109.8 . .
C34 C35 H35A 109.8 . .
C37 C35 H35B 109.8 . .
C34 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
O15 C36 C41 115.7(3) . .
O15 C36 C37 123.0(3) . .
C41 C36 C37 121.3(4) . .
C38 C37 C36 118.7(4) . .
C38 C37 C35 120.0(3) . .
C36 C37 C35 121.1(3) . .
C39 C38 C37 120.4(4) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C40 C39 C38 120.5(4) . .
C40 C39 S6 120.7(3) . .
C38 C39 S6 118.7(3) . .
C39 C40 C41 120.1(4) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C36 C41 C40 119.0(3) . .
C36 C41 C42 120.5(3) . .
C40 C41 C42 120.4(3) . .
C41 C42 C23 117.1(3) . 2_675
C41 C42 H42A 108.0 . .
C23 C42 H42A 108.0 2_675 .
C41 C42 H42B 108.0 . .
C23 C42 H42B 108.0 2_675 .
H42A C42 H42B 107.3 . .
C43 N1 C54 116.1(4) . .
C52 N2 C53 122.6(4) . .
C52 N2 H2A 126(4) . .
C53 N2 H2A 111(4) . .
N1 C43 C44 123.6(4) . .
N1 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C45 C44 C43 119.7(4) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C44 C45 C46 118.9(4) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C54 C46 C45 116.5(4) . .
C54 C46 C47 120.2(4) . .
C45 C46 C47 123.3(4) . .
C48 C47 C46 121.2(4) . .
C48 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C47 C48 C49 120.5(4) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C53 C49 C50 118.2(4) . .
C53 C49 C48 118.9(4) . .
C50 C49 C48 122.8(4) . .
C51 C50 C49 120.3(4) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C50 C51 C52 119.2(4) . .
C50 C51 H51 120.4 . .
C52 C51 H51 120.4 . .
N2 C52 C51 120.4(4) . .
N2 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
N2 C53 C49 119.3(4) . .
N2 C53 C54 119.6(3) . .
C49 C53 C54 121.1(4) . .
N1 C54 C46 125.2(4) . .
N1 C54 C53 116.7(3) . .
C46 C54 C53 118.1(4) . .
C55 N3 C66 116.9(4) . .
C64 N4 C65 122.7(4) . .
C64 N4 H4 121(3) . .
C65 N4 H4 116(3) . .
N3 C55 C56 123.5(4) . .
N3 C55 H55 118.3 . .
C56 C55 H55 118.3 . .
C57 C56 C55 119.2(4) . .
C57 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
C56 C57 C58 119.2(4) . .
C56 C57 H57 120.4 . .
C58 C57 H57 120.4 . .
C66 C58 C57 116.8(4) . .
C66 C58 C59 120.2(4) . .
C57 C58 C59 123.0(4) . .
C60 C59 C58 121.0(4) . .
C60 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C59 C60 C61 121.3(4) . .
C59 C60 H60 119.4 . .
C61 C60 H60 119.4 . .
C62 C61 C65 117.4(4) . .
C62 C61 C60 124.4(4) . .
C65 C61 C60 118.2(4) . .
C63 C62 C61 121.5(4) . .
C63 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C62 C63 C64 119.0(4) . .
C62 C63 H63 120.5 . .
C64 C63 H63 120.5 . .
N4 C64 C63 120.1(5) . .
N4 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
N4 C65 C61 119.3(4) . .
N4 C65 C66 119.4(4) . .
C61 C65 C66 121.3(4) . .
N3 C66 C58 124.4(4) . .
N3 C66 C65 117.6(4) . .
C58 C66 C65 118.0(4) . .
C67 N5 C78 122.7(3) . .
C67 N5 H5A 119(3) . .
C78 N5 H5A 117(3) . .
C76 N6 C77 116.6(4) . .
N5 C67 C68 119.6(4) . .
N5 C67 H67 120.2 . .
C68 C67 H67 120.2 . .
C69 C68 C67 120.1(4) . .
C69 C68 H68 119.9 . .
C67 C68 H68 119.9 . .
C68 C69 C70 120.4(4) . .
C68 C69 H69 119.8 . .
C70 C69 H69 119.8 . .
C78 C70 C69 117.6(4) . .
C78 C70 C71 118.2(4) . .
C69 C70 C71 124.2(4) . .
C72 C71 C70 120.8(4) . .
C72 C71 H71 119.6 . .
C70 C71 H71 119.6 . .
C71 C72 C73 121.4(4) . .
C71 C72 H72 119.3 . .
C73 C72 H72 119.3 . .
C74 C73 C77 117.1(4) . .
C74 C73 C72 123.5(4) . .
C77 C73 C72 119.4(4) . .
C75 C74 C73 119.0(4) . .
C75 C74 H74 120.5 . .
C73 C74 H74 120.5 . .
C74 C75 C76 119.6(4) . .
C74 C75 H75 120.2 . .
C76 C75 H75 120.2 . .
N6 C76 C75 123.5(4) . .
N6 C76 H76 118.2 . .
C75 C76 H76 118.2 . .
N6 C77 C73 124.1(4) . .
N6 C77 C78 117.3(4) . .
C73 C77 C78 118.6(4) . .
N5 C78 C70 119.5(4) . .
N5 C78 C77 119.0(3) . .
C70 C78 C77 121.5(4) . .
C79 N7 C90 122.7(4) . .
C79 N7 H7 116(3) . .
C90 N7 H7 121(3) . .
C88 N8 C89 116.6(4) . .
N7 C79 C80 119.5(4) . .
N7 C79 H79 120.3 . .
C80 C79 H79 120.3 . .
C81 C80 C79 119.7(4) . .
C81 C80 H80 120.2 . .
C79 C80 H80 120.2 . .
C80 C81 C82 120.3(4) . .
C80 C81 H81 119.8 . .
C82 C81 H81 119.8 . .
C90 C82 C81 118.3(4) . .
C90 C82 C83 118.2(4) . .
C81 C82 C83 123.5(4) . .
C84 C83 C82 120.2(4) . .
C84 C83 H83 119.9 . .
C82 C83 H83 119.9 . .
C83 C84 C85 122.3(4) . .
C83 C84 H84 118.9 . .
C85 C84 H84 118.9 . .
C86 C85 C89 116.5(4) . .
C86 C85 C84 123.9(4) . .
C89 C85 C84 119.6(4) . .
C87 C86 C85 119.0(4) . .
C87 C86 H86 120.5 . .
C85 C86 H86 120.5 . .
C86 C87 C88 119.3(4) . .
C86 C87 H87 120.4 . .
C88 C87 H87 120.4 . .
N8 C88 C87 123.9(4) . .
N8 C88 H88 118.1 . .
C87 C88 H88 118.1 . .
N8 C89 C85 124.7(4) . .
N8 C89 C90 117.8(4) . .
C85 C89 C90 117.5(4) . .
N7 C90 C82 119.5(4) . .
N7 C90 C89 118.4(4) . .
C82 C90 C89 122.1(4) . .
H25A O25 H25B 105.6 . .
H26A O26 H26B 105.4 . .
H27A O27 H27B 107.7 . .
H28C O28 H28D 107.7 . .
H29A O29 H29B 107.7 . .
H30A O30 H30B 107.7 . .
H31A O31 H31B 107.7 . .
H32A O32 H32B 107.7 . .
H33A O33 H33B 107.7 . .
H34A O34 H34B 107.7 . .
H35C O35 H35D 107.7 . .
H36A O36 H36B 107.7 . .
H37A O37 H37B 107.7 . .
H38A O38 H38B 107.7 . .
H39A O39 H39B 107.7 . .
H40A O40 H40B 107.7 . .
H41A O41 H41B 107.7 . .
H42C O42 H42D 107.7 . .
H43A O43 H43B 107.7 . .
H44A O44 H44B 107.7 . .
H45A O45 H45B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.448(3) .
S1 O6 1.454(3) .
S1 O5 1.459(3) .
S1 C4 1.773(4) .
S2 O8 1.443(3) .
S2 O7 1.450(3) .
S2 O9 1.465(3) .
S2 C11 1.775(4) .
S3 O10 1.449(3) .
S3 O12 1.458(3) .
S3 O11 1.463(3) .
S3 C18 1.758(4) .
O1 C1 1.370(5) .
O1 H1 0.8400 .
O2 C8 1.390(4) .
O2 H2 0.8400 .
O3 C15 1.360(5) .
O3 H3 0.8400 .
C1 C2 1.401(5) .
C1 C6 1.411(5) .
C2 C3 1.381(5) .
C2 C21 1.516(5) 2_766
C3 C4 1.385(5) .
C3 H3A 0.9500 .
C4 C5 1.397(5) .
C5 C6 1.394(5) .
C5 H5 0.9500 .
C6 C7 1.516(5) .
C7 C9 1.525(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.383(5) .
C8 C13 1.394(5) .
C9 C10 1.406(5) .
C10 C11 1.379(5) .
C10 H10 0.9500 .
C11 C12 1.394(5) .
C12 C13 1.390(5) .
C12 H12 0.9500 .
C13 C14 1.518(5) .
C14 C16 1.504(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.396(5) .
C15 C20 1.405(5) .
C16 C17 1.386(5) .
C17 C18 1.385(5) .
C17 H17 0.9500 .
C18 C19 1.401(6) .
C19 C20 1.391(5) .
C19 H19 0.9500 .
C20 C21 1.513(5) .
C21 C2 1.516(5) 2_766
C21 H21A 0.9900 .
C21 H21B 0.9900 .
S4 O16 1.452(3) .
S4 O17 1.454(3) .
S4 O18 1.463(3) .
S4 C25 1.771(4) .
S5 O20 1.420(6) .
S5 O21' 1.431(7) .
S5 O19 1.452(6) .
S5 O19' 1.453(7) .
S5 O20' 1.490(7) .
S5 O21 1.496(6) .
S5 C32 1.766(4) .
S6 O24 1.440(3) .
S6 O22 1.454(3) .
S6 O23 1.475(3) .
S6 C39 1.767(4) .
O13 C22 1.384(4) .
O13 H13 0.8400 .
O14 C29 1.358(5) .
O14 H14 0.8400 .
O15 C36 1.360(5) .
O15 H15 0.8400 .
O20 O20' 0.663(11) .
O21 O21' 0.652(10) .
C22 C27 1.393(5) .
C22 C23 1.401(5) .
C23 C24 1.387(5) .
C23 C42 1.511(5) 2_675
C24 C25 1.388(5) .
C24 H24 0.9500 .
C25 C26 1.384(5) .
C26 C27 1.405(5) .
C26 H26 0.9500 .
C27 C28 1.513(5) .
C28 C30 1.514(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.396(5) .
C29 C30 1.405(5) .
C30 C31 1.396(5) .
C31 C32 1.388(5) .
C31 H31 0.9500 .
C32 C33 1.384(5) .
C33 C34 1.388(6) .
C33 H33 0.9500 .
C34 C35 1.527(5) .
C35 C37 1.518(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C41 1.393(5) .
C36 C37 1.401(5) .
C37 C38 1.393(5) .
C38 C39 1.390(5) .
C38 H38 0.9500 .
C39 C40 1.388(5) .
C40 C41 1.397(5) .
C40 H40 0.9500 .
C41 C42 1.500(5) .
C42 C23 1.511(5) 2_675
C42 H42A 0.9900 .
C42 H42B 0.9900 .
N1 C43 1.326(5) .
N1 C54 1.355(5) .
N2 C52 1.331(5) .
N2 C53 1.362(5) .
N2 H2A 0.84(5) .
C43 C44 1.404(6) .
C43 H43 0.9500 .
C44 C45 1.366(6) .
C44 H44 0.9500 .
C45 C46 1.415(6) .
C45 H45 0.9500 .
C46 C54 1.396(5) .
C46 C47 1.435(6) .
C47 C48 1.354(6) .
C47 H47 0.9500 .
C48 C49 1.432(6) .
C48 H48 0.9500 .
C49 C53 1.402(5) .
C49 C50 1.410(6) .
C50 C51 1.377(6) .
C50 H50 0.9500 .
C51 C52 1.390(6) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.440(5) .
N3 C55 1.325(5) .
N3 C66 1.345(5) .
N4 C64 1.330(5) .
N4 C65 1.365(5) .
N4 H4 0.83(4) .
C55 C56 1.410(6) .
C55 H55 0.9500 .
C56 C57 1.362(6) .
C56 H56 0.9500 .
C57 C58 1.414(6) .
C57 H57 0.9500 .
C58 C66 1.404(6) .
C58 C59 1.426(6) .
C59 C60 1.351(7) .
C59 H59 0.9500 .
C60 C61 1.427(7) .
C60 H60 0.9500 .
C61 C62 1.403(6) .
C61 C65 1.408(6) .
C62 C63 1.366(7) .
C62 H62 0.9500 .
C63 C64 1.392(7) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.435(6) .
N5 C67 1.330(5) .
N5 C78 1.356(5) .
N5 H5A 0.90(5) .
N6 C76 1.325(5) .
N6 C77 1.354(5) .
C67 C68 1.390(5) .
C67 H67 0.9500 .
C68 C69 1.359(6) .
C68 H68 0.9500 .
C69 C70 1.410(6) .
C69 H69 0.9500 .
C70 C78 1.406(5) .
C70 C71 1.437(6) .
C71 C72 1.356(6) .
C71 H71 0.9500 .
C72 C73 1.432(6) .
C72 H72 0.9500 .
C73 C74 1.400(6) .
C73 C77 1.411(6) .
C74 C75 1.368(6) .
C74 H74 0.9500 .
C75 C76 1.404(6) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.430(6) .
N7 C79 1.333(5) .
N7 C90 1.358(5) .
N7 H7 0.93(5) .
N8 C88 1.326(6) .
N8 C89 1.342(5) .
C79 C80 1.396(6) .
C79 H79 0.9500 .
C80 C81 1.369(6) .
C80 H80 0.9500 .
C81 C82 1.403(6) .
C81 H81 0.9500 .
C82 C90 1.396(6) .
C82 C83 1.441(6) .
C83 C84 1.344(7) .
C83 H83 0.9500 .
C84 C85 1.429(6) .
C84 H84 0.9500 .
C85 C86 1.407(6) .
C85 C89 1.408(6) .
C86 C87 1.372(7) .
C86 H86 0.9500 .
C87 C88 1.393(7) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C90 1.437(6) .
O25 H25A 0.8499 .
O25 H25B 0.8499 .
O26 H26A 0.8500 .
O26 H26B 0.8509 .
O27 H27A 0.8500 .
O27 H27B 0.8500 .
O28 H28C 0.8499 .
O28 H28D 0.8501 .
O29 H29A 0.8500 .
O29 H29B 0.8499 .
O30 H30A 0.8500 .
O30 H30B 0.8501 .
O31 H31A 0.8501 .
O31 H31B 0.8500 .
O32 H32A 0.8501 .
O32 H32B 0.8500 .
O33 H33A 0.8500 .
O33 H33B 0.8500 .
O34 H34A 0.8500 .
O34 H34B 0.8500 .
O35 H35C 0.8501 .
O35 H35D 0.8499 .
O36 H36A 0.8500 .
O36 H36B 0.8500 .
O37 H37A 0.8501 .
O37 H37B 0.8500 .
O38 H38A 0.8501 .
O38 H38B 0.8500 .
O39 H39A 0.8501 .
O39 H39B 0.8501 .
O40 H40A 0.8501 .
O40 H40B 0.8499 .
O41 H41A 0.8500 .
O41 H41B 0.8501 .
O42 H42C 0.8500 .
O42 H42D 0.8500 .
O43 H43A 0.8500 .
O43 H43B 0.8501 .
O44 H44A 0.8500 .
O44 H44B 0.8500 .
O45 H45A 0.8501 .
O45 H45B 0.8499 .
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
O1 C1 C2 C3 179.4(3) . .
C6 C1 C2 C3 -2.0(5) . .
O1 C1 C2 C21 2.1(5) . 2_766
C6 C1 C2 C21 -179.3(3) . 2_766
C1 C2 C3 C4 -0.7(6) . .
C21 C2 C3 C4 176.7(3) 2_766 .
C2 C3 C4 C5 2.2(6) . .
C2 C3 C4 S1 -175.5(3) . .
O4 S1 C4 C3 110.2(3) . .
O6 S1 C4 C3 -128.9(3) . .
O5 S1 C4 C3 -8.4(4) . .
O4 S1 C4 C5 -67.5(3) . .
O6 S1 C4 C5 53.4(3) . .
O5 S1 C4 C5 173.9(3) . .
C3 C4 C5 C6 -1.2(6) . .
S1 C4 C5 C6 176.5(3) . .
C4 C5 C6 C1 -1.4(5) . .
C4 C5 C6 C7 175.8(3) . .
O1 C1 C6 C5 -178.6(3) . .
C2 C1 C6 C5 2.9(5) . .
O1 C1 C6 C7 4.4(5) . .
C2 C1 C6 C7 -174.1(3) . .
C5 C6 C7 C9 104.4(4) . .
C1 C6 C7 C9 -78.6(5) . .
O2 C8 C9 C10 -177.7(3) . .
C13 C8 C9 C10 3.3(6) . .
O2 C8 C9 C7 -1.7(5) . .
C13 C8 C9 C7 179.3(3) . .
C6 C7 C9 C8 92.1(5) . .
C6 C7 C9 C10 -92.0(4) . .
C8 C9 C10 C11 0.1(5) . .
C7 C9 C10 C11 -176.0(3) . .
C9 C10 C11 C12 -2.7(6) . .
C9 C10 C11 S2 169.5(3) . .
O8 S2 C11 C10 18.8(4) . .
O7 S2 C11 C10 140.9(3) . .
O9 S2 C11 C10 -101.0(3) . .
O8 S2 C11 C12 -168.7(3) . .
O7 S2 C11 C12 -46.6(4) . .
O9 S2 C11 C12 71.5(3) . .
C10 C11 C12 C13 2.1(6) . .
S2 C11 C12 C13 -170.3(3) . .
C11 C12 C13 C8 1.1(5) . .
C11 C12 C13 C14 180.0(3) . .
C9 C8 C13 C12 -3.9(6) . .
O2 C8 C13 C12 177.1(3) . .
C9 C8 C13 C14 177.2(3) . .
O2 C8 C13 C14 -1.8(5) . .
C12 C13 C14 C16 -2.9(5) . .
C8 C13 C14 C16 175.9(3) . .
O3 C15 C16 C17 -178.9(3) . .
C20 C15 C16 C17 -0.2(5) . .
O3 C15 C16 C14 -3.6(5) . .
C20 C15 C16 C14 175.1(3) . .
C13 C14 C16 C17 -101.9(4) . .
C13 C14 C16 C15 82.9(4) . .
C15 C16 C17 C18 0.5(5) . .
C14 C16 C17 C18 -174.8(3) . .
C16 C17 C18 C19 -0.6(5) . .
C16 C17 C18 S3 178.8(3) . .
O10 S3 C18 C17 -136.3(3) . .
O12 S3 C18 C17 -15.2(4) . .
O11 S3 C18 C17 103.9(3) . .
O10 S3 C18 C19 43.2(3) . .
O12 S3 C18 C19 164.2(3) . .
O11 S3 C18 C19 -76.6(3) . .
C17 C18 C19 C20 0.4(6) . .
S3 C18 C19 C20 -179.0(3) . .
C18 C19 C20 C15 -0.1(5) . .
C18 C19 C20 C21 174.9(3) . .
O3 C15 C20 C19 178.6(3) . .
C16 C15 C20 C19 0.0(5) . .
O3 C15 C20 C21 3.8(6) . .
C16 C15 C20 C21 -174.9(3) . .
C19 C20 C21 C2 -101.2(4) . 2_766
C15 C20 C21 C2 73.6(5) . 2_766
O21' S5 O20 O20' 165.3(18) . .
O19 S5 O20 O20' 36.1(19) . .
O19' S5 O20 O20' 46(2) . .
O21 S5 O20 O20' 161.7(16) . .
C32 S5 O20 O20' -84.5(17) . .
O20 S5 O21 O21' 8.5(19) . .
O19 S5 O21 O21' 136.5(18) . .
O19' S5 O21 O21' 143.6(19) . .
O20' S5 O21 O21' 20(2) . .
C32 S5 O21 O21' -108.9(18) . .
O21' S5 O20' O20 -15.8(19) . .
O19 S5 O20' O20 -147.5(17) . .
O19' S5 O20' O20 -143.6(17) . .
O21 S5 O20' O20 -25(2) . .
C32 S5 O20' O20 103.6(16) . .
O20 S5 O21' O21 -172.1(18) . .
O19 S5 O21' O21 -54(2) . .
O19' S5 O21' O21 -41(2) . .
O20' S5 O21' O21 -165.2(17) . .
C32 S5 O21' O21 78.8(18) . .
O13 C22 C23 C24 179.5(3) . .
C27 C22 C23 C24 -0.8(5) . .
O13 C22 C23 C42 2.1(5) . 2_675
C27 C22 C23 C42 -178.2(3) . 2_675
C22 C23 C24 C25 0.9(5) . .
C42 C23 C24 C25 178.1(3) 2_675 .
C23 C24 C25 C26 -0.6(6) . .
C23 C24 C25 S4 -175.2(3) . .
O16 S4 C25 C26 126.8(3) . .
O17 S4 C25 C26 -113.4(3) . .
O18 S4 C25 C26 7.4(4) . .
O16 S4 C25 C24 -58.6(3) . .
O17 S4 C25 C24 61.3(3) . .
O18 S4 C25 C24 -178.0(3) . .
C24 C25 C26 C27 0.2(6) . .
S4 C25 C26 C27 174.6(3) . .
O13 C22 C27 C26 -179.9(3) . .
C23 C22 C27 C26 0.4(5) . .
O13 C22 C27 C28 -5.8(5) . .
C23 C22 C27 C28 174.5(3) . .
C25 C26 C27 C22 -0.1(5) . .
C25 C26 C27 C28 -174.2(3) . .
C22 C27 C28 C30 93.3(4) . .
C26 C27 C28 C30 -92.9(4) . .
O14 C29 C30 C31 -177.5(3) . .
C34 C29 C30 C31 3.1(5) . .
O14 C29 C30 C28 4.5(6) . .
C34 C29 C30 C28 -174.9(3) . .
C27 C28 C30 C31 100.8(4) . .
C27 C28 C30 C29 -81.3(4) . .
C29 C30 C31 C32 -1.5(5) . .
C28 C30 C31 C32 176.5(3) . .
C30 C31 C32 C33 -0.9(6) . .
C30 C31 C32 S5 179.7(3) . .
O20 S5 C32 C33 -85.0(6) . .
O21' S5 C32 C33 8.0(8) . .
O19 S5 C32 C33 150.2(5) . .
O19' S5 C32 C33 132.9(8) . .
O20' S5 C32 C33 -112.0(8) . .
O21 S5 C32 C33 33.9(6) . .
O20 S5 C32 C31 94.4(6) . .
O21' S5 C32 C31 -172.6(8) . .
O19 S5 C32 C31 -30.3(5) . .
O19' S5 C32 C31 -47.7(8) . .
O20' S5 C32 C31 67.4(8) . .
O21 S5 C32 C31 -146.7(6) . .
C31 C32 C33 C34 1.8(6) . .
S5 C32 C33 C34 -178.7(3) . .
C32 C33 C34 C29 -0.3(6) . .
C32 C33 C34 C35 176.5(3) . .
O14 C29 C34 C33 178.4(3) . .
C30 C29 C34 C33 -2.2(5) . .
O14 C29 C34 C35 1.6(5) . .
C30 C29 C34 C35 -179.0(3) . .
C33 C34 C35 C37 -71.1(4) . .
C29 C34 C35 C37 105.6(4) . .
O15 C36 C37 C38 -179.3(3) . .
C41 C36 C37 C38 -0.8(5) . .
O15 C36 C37 C35 -4.3(5) . .
C41 C36 C37 C35 174.2(3) . .
C34 C35 C37 C38 103.7(4) . .
C34 C35 C37 C36 -71.3(4) . .
C36 C37 C38 C39 0.0(5) . .
C35 C37 C38 C39 -175.1(3) . .
C37 C38 C39 C40 0.0(5) . .
C37 C38 C39 S6 178.3(3) . .
O24 S6 C39 C40 23.1(4) . .
O22 S6 C39 C40 144.8(3) . .
O23 S6 C39 C40 -97.0(3) . .
O24 S6 C39 C38 -155.2(3) . .
O22 S6 C39 C38 -33.5(3) . .
O23 S6 C39 C38 84.7(3) . .
C38 C39 C40 C41 0.8(5) . .
S6 C39 C40 C41 -177.5(3) . .
O15 C36 C41 C40 -179.8(3) . .
C37 C36 C41 C40 1.6(5) . .
O15 C36 C41 C42 4.3(5) . .
C37 C36 C41 C42 -174.3(3) . .
C39 C40 C41 C36 -1.5(5) . .
C39 C40 C41 C42 174.3(3) . .
C36 C41 C42 C23 -80.1(4) . 2_675
C40 C41 C42 C23 104.2(4) . 2_675
C54 N1 C43 C44 0.7(6) . .
N1 C43 C44 C45 -0.8(6) . .
C43 C44 C45 C46 0.2(6) . .
C44 C45 C46 C54 0.5(5) . .
C44 C45 C46 C47 -179.5(4) . .
C54 C46 C47 C48 -0.3(6) . .
C45 C46 C47 C48 179.6(4) . .
C46 C47 C48 C49 0.2(6) . .
C47 C48 C49 C53 1.2(6) . .
C47 C48 C49 C50 179.5(4) . .
C53 C49 C50 C51 0.4(6) . .
C48 C49 C50 C51 -178.0(4) . .
C49 C50 C51 C52 0.4(6) . .
C53 N2 C52 C51 -0.5(6) . .
C50 C51 C52 N2 -0.3(6) . .
C52 N2 C53 C49 1.3(6) . .
C52 N2 C53 C54 -179.1(4) . .
C50 C49 C53 N2 -1.2(5) . .
C48 C49 C53 N2 177.3(3) . .
C50 C49 C53 C54 179.2(3) . .
C48 C49 C53 C54 -2.3(5) . .
C43 N1 C54 C46 0.1(6) . .
C43 N1 C54 C53 -179.8(3) . .
C45 C46 C54 N1 -0.7(6) . .
C47 C46 C54 N1 179.3(4) . .
C45 C46 C54 C53 179.2(3) . .
C47 C46 C54 C53 -0.8(5) . .
N2 C53 C54 N1 2.5(5) . .
C49 C53 C54 N1 -177.9(3) . .
N2 C53 C54 C46 -177.5(3) . .
C49 C53 C54 C46 2.1(5) . .
C66 N3 C55 C56 1.8(6) . .
N3 C55 C56 C57 -1.5(6) . .
C55 C56 C57 C58 0.1(6) . .
C56 C57 C58 C66 0.8(6) . .
C56 C57 C58 C59 -179.8(4) . .
C66 C58 C59 C60 -1.8(6) . .
C57 C58 C59 C60 178.9(4) . .
C58 C59 C60 C61 2.7(7) . .
C59 C60 C61 C62 179.1(4) . .
C59 C60 C61 C65 -1.3(6) . .
C65 C61 C62 C63 2.0(6) . .
C60 C61 C62 C63 -178.5(4) . .
C61 C62 C63 C64 -0.3(6) . .
C65 N4 C64 C63 1.4(6) . .
C62 C63 C64 N4 -1.4(6) . .
C64 N4 C65 C61 0.4(6) . .
C64 N4 C65 C66 179.7(4) . .
C62 C61 C65 N4 -2.0(6) . .
C60 C61 C65 N4 178.4(4) . .
C62 C61 C65 C66 178.7(4) . .
C60 C61 C65 C66 -0.9(6) . .
C55 N3 C66 C58 -0.7(6) . .
C55 N3 C66 C65 179.7(4) . .
C57 C58 C66 N3 -0.6(6) . .
C59 C58 C66 N3 -180.0(4) . .
C57 C58 C66 C65 179.0(3) . .
C59 C58 C66 C65 -0.4(5) . .
N4 C65 C66 N3 2.0(5) . .
C61 C65 C66 N3 -178.7(4) . .
N4 C65 C66 C58 -177.6(3) . .
C61 C65 C66 C58 1.7(5) . .
C78 N5 C67 C68 0.5(6) . .
N5 C67 C68 C69 -1.5(6) . .
C67 C68 C69 C70 0.7(6) . .
C68 C69 C70 C78 1.1(5) . .
C68 C69 C70 C71 -179.2(4) . .
C78 C70 C71 C72 1.8(6) . .
C69 C70 C71 C72 -177.9(4) . .
C70 C71 C72 C73 -0.1(6) . .
C71 C72 C73 C74 178.8(4) . .
C71 C72 C73 C77 -1.7(6) . .
C77 C73 C74 C75 -1.2(6) . .
C72 C73 C74 C75 178.4(4) . .
C73 C74 C75 C76 0.4(6) . .
C77 N6 C76 C75 -0.4(6) . .
C74 C75 C76 N6 0.4(6) . .
C76 N6 C77 C73 -0.4(6) . .
C76 N6 C77 C78 179.6(3) . .
C74 C73 C77 N6 1.2(6) . .
C72 C73 C77 N6 -178.4(3) . .
C74 C73 C77 C78 -178.8(3) . .
C72 C73 C77 C78 1.6(5) . .
C67 N5 C78 C70 1.3(5) . .
C67 N5 C78 C77 -178.6(3) . .
C69 C70 C78 N5 -2.1(5) . .
C71 C70 C78 N5 178.2(3) . .
C69 C70 C78 C77 177.9(3) . .
C71 C70 C78 C77 -1.9(5) . .
N6 C77 C78 N5 0.1(5) . .
C73 C77 C78 N5 -179.9(3) . .
N6 C77 C78 C70 -179.9(3) . .
C73 C77 C78 C70 0.1(5) . .
C90 N7 C79 C80 -0.8(6) . .
N7 C79 C80 C81 0.8(6) . .
C79 C80 C81 C82 0.1(6) . .
C80 C81 C82 C90 -1.1(6) . .
C80 C81 C82 C83 -180.0(4) . .
C90 C82 C83 C84 -0.5(6) . .
C81 C82 C83 C84 178.4(4) . .
C82 C83 C84 C85 0.9(6) . .
C83 C84 C85 C86 178.4(4) . .
C83 C84 C85 C89 0.3(6) . .
C89 C85 C86 C87 0.0(6) . .
C84 C85 C86 C87 -178.1(4) . .
C85 C86 C87 C88 -0.7(7) . .
C89 N8 C88 C87 0.5(6) . .
C86 C87 C88 N8 0.4(7) . .
C88 N8 C89 C85 -1.3(6) . .
C88 N8 C89 C90 179.7(4) . .
C86 C85 C89 N8 1.0(6) . .
C84 C85 C89 N8 179.2(4) . .
C86 C85 C89 C90 180.0(4) . .
C84 C85 C89 C90 -1.8(6) . .
C79 N7 C90 C82 -0.2(6) . .
C79 N7 C90 C89 -179.1(4) . .
C81 C82 C90 N7 1.1(5) . .
C83 C82 C90 N7 -179.9(3) . .
C81 C82 C90 C89 179.9(4) . .
C83 C82 C90 C89 -1.1(6) . .
N8 C89 C90 N7 0.1(5) . .
C85 C89 C90 N7 -178.9(3) . .
N8 C89 C90 C82 -178.7(3) . .
C85 C89 C90 C82 2.2(6) . .
