#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/77/4337726.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_4337726
loop_
_publ_author_name
'Käß, Martina'
'Hohenberger, Johannes'
'Adelhardt, Mario'
'Zolnhofer, Eva M.'
'Mossin, Susanne'
'Heinemann, Frank W.'
'Sutter, Jörg'
'Meyer, Karsten'
_publ_section_title
;
 Synthesis and characterization of divalent manganese, iron, and cobalt
 complexes in tripodal phenolate/n-heterocyclic carbene ligand
 environments.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2460
_journal_page_last               2470
_journal_paper_doi               10.1021/ic4024053
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C46 H59 N5 O, 2(C7 H7 O3 S), 0.2(C4 H8 O2)'
_chemical_formula_sum            'C60.8 H74.6 N5 O7.4 S2'
_chemical_formula_weight         1057.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.022(3)
_cell_length_b                   8.3174(4)
_cell_length_c                   36.5011(18)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.87
_cell_measurement_theta_min      2.33
_cell_volume                     11497.2(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            36905
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.35
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2009'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4525
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10253
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+10.3388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8902
_reflns_number_total             10253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4024053_si_002.cif
_cod_data_source_block           mk1104
_cod_original_cell_volume        11497.2(10)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60.80 H74.60 N5 O7.40 S2'
_cod_database_code               4337726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.44022(3) 0.73672(14) 0.77693(4) 0.0295(3) Uani 1 1 d .
H1 H 0.4417 0.7564 0.8008 0.044 Uiso 1 1 calc R
N1 N 0.45941(3) 0.69797(15) 0.86611(5) 0.0230(3) Uani 1 1 d .
N2 N 0.43943(3) 0.41465(15) 0.92662(4) 0.0215(3) Uani 1 1 d .
N3 N 0.39915(3) 0.31174(15) 0.92336(5) 0.0215(3) Uani 1 1 d .
N4 N 0.42131(3) 1.02547(15) 0.83117(5) 0.0227(3) Uani 1 1 d .
N5 N 0.38524(3) 1.12770(15) 0.75780(5) 0.0241(3) Uani 1 1 d .
C1 C 0.44091(4) 0.57419(18) 0.87035(6) 0.0218(3) Uani 1 1 d .
H1A H 0.4392 0.4747 0.8540 0.026 Uiso 1 1 calc R
H1B H 0.4166 0.6116 0.8527 0.026 Uiso 1 1 calc R
C2 C 0.45926(4) 0.53495(19) 0.92397(6) 0.0245(3) Uani 1 1 d .
H2A H 0.4833 0.4936 0.9415 0.029 Uiso 1 1 calc R
H2B H 0.4616 0.6346 0.9408 0.029 Uiso 1 1 calc R
C3 C 0.40692(4) 0.43527(18) 0.90903(6) 0.0223(3) Uani 1 1 d .
H3 H 0.3918 0.5234 0.8895 0.027 Uiso 1 1 calc R
C4 C 0.45303(4) 0.27443(18) 0.95371(6) 0.0234(3) Uani 1 1 d .
H4 H 0.4759 0.2316 0.9707 0.028 Uiso 1 1 calc R
C5 C 0.42776(4) 0.20961(18) 0.95145(6) 0.0243(3) Uani 1 1 d .
H5 H 0.4294 0.1120 0.9664 0.029 Uiso 1 1 calc R
C6 C 0.46848(4) 0.84161(19) 0.89610(6) 0.0252(3) Uani 1 1 d .
H6A H 0.4845 0.9105 0.8964 0.030 Uiso 1 1 calc R
H6B H 0.4814 0.8081 0.9305 0.030 Uiso 1 1 calc R
C7 C 0.43647(4) 0.93871(18) 0.87720(6) 0.0246(3) Uani 1 1 d .
H7A H 0.4184 0.8661 0.8708 0.030 Uiso 1 1 calc R
H7B H 0.4433 1.0172 0.9027 0.030 Uiso 1 1 calc R
C8 C 0.38774(4) 1.02966(18) 0.78922(6) 0.0228(3) Uani 1 1 d .
H8 H 0.3688 0.9730 0.7826 0.027 Uiso 1 1 calc R
C9 C 0.44095(4) 1.12406(19) 0.82693(6) 0.0273(3) Uani 1 1 d .
H9 H 0.4656 1.1441 0.8517 0.033 Uiso 1 1 calc R
C10 C 0.41853(4) 1.1864(2) 0.78107(6) 0.0279(3) Uani 1 1 d .
H10 H 0.4245 1.2575 0.7672 0.034 Uiso 1 1 calc R
C11 C 0.49082(4) 0.6319(2) 0.87638(6) 0.0274(3) Uani 1 1 d .
H11A H 0.5043 0.5634 0.9062 0.033 Uiso 1 1 calc R
H11B H 0.5063 0.7218 0.8833 0.033 Uiso 1 1 calc R
C12 C 0.48102(4) 0.5336(2) 0.83377(6) 0.0259(3) Uani 1 1 d .
C13 C 0.45768(4) 0.59654(19) 0.78561(6) 0.0262(3) Uani 1 1 d .
C14 C 0.45244(4) 0.5184(2) 0.74680(6) 0.0287(3) Uani 1 1 d .
C15 C 0.46932(5) 0.3699(2) 0.75818(6) 0.0302(4) Uani 1 1 d .
H15 H 0.4660 0.3138 0.7326 0.036 Uiso 1 1 calc R
C16 C 0.49073(4) 0.2999(2) 0.80477(7) 0.0300(4) Uani 1 1 d .
C17 C 0.49699(4) 0.3855(2) 0.84268(6) 0.0275(3) Uani 1 1 d .
H17 H 0.5124 0.3422 0.8751 0.033 Uiso 1 1 calc R
C18 C 0.36537(4) 0.28526(18) 0.90922(6) 0.0236(3) Uani 1 1 d .
C19 C 0.36093(4) 0.3340(2) 0.94133(6) 0.0280(3) Uani 1 1 d .
C20 C 0.32780(5) 0.3076(2) 0.92582(7) 0.0346(4) Uani 1 1 d .
H20 H 0.3237 0.3408 0.9465 0.042 Uiso 1 1 calc R
C21 C 0.30058(5) 0.2343(2) 0.88115(7) 0.0352(4) Uani 1 1 d .
C22 C 0.30667(4) 0.1850(2) 0.85100(7) 0.0316(4) Uani 1 1 d .
H22 H 0.2882 0.1332 0.8206 0.038 Uiso 1 1 calc R
C23 C 0.33894(4) 0.20935(18) 0.86415(6) 0.0259(3) Uani 1 1 d .
C24 C 0.39017(5) 0.4100(2) 0.99039(7) 0.0373(4) Uani 1 1 d .
H24A H 0.4049 0.3258 1.0151 0.056 Uiso 1 1 calc R
H24B H 0.3801 0.4768 1.0004 0.056 Uiso 1 1 calc R
H24C H 0.4046 0.4771 0.9877 0.056 Uiso 1 1 calc R
C25 C 0.26466(5) 0.2091(3) 0.86462(8) 0.0505(5) Uani 1 1 d .
H25A H 0.2659 0.2325 0.8921 0.076 Uiso 1 1 calc R
H25B H 0.2573 0.0973 0.8541 0.076 Uiso 1 1 calc R
H25C H 0.2475 0.2812 0.8370 0.076 Uiso 1 1 calc R
C26 C 0.34535(5) 0.1566(2) 0.83141(6) 0.0309(4) Uani 1 1 d .
H26A H 0.3241 0.1039 0.8020 0.046 Uiso 1 1 calc R
H26B H 0.3652 0.0809 0.8494 0.046 Uiso 1 1 calc R
H26C H 0.3510 0.2505 0.8215 0.046 Uiso 1 1 calc R
C27 C 0.35412(4) 1.1754(2) 0.70834(6) 0.0254(3) Uani 1 1 d .
C28 C 0.34660(4) 1.3398(2) 0.69958(6) 0.0268(3) Uani 1 1 d .
C29 C 0.31836(5) 1.3866(2) 0.65122(6) 0.0358(4) Uani 1 1 d .
H29 H 0.3129 1.4977 0.6441 0.043 Uiso 1 1 calc R
C30 C 0.29794(6) 1.2764(3) 0.61312(7) 0.0461(5) Uani 1 1 d .
C31 C 0.30603(6) 1.1143(3) 0.62399(7) 0.0443(5) Uani 1 1 d .
H31 H 0.2920 1.0380 0.5981 0.053 Uiso 1 1 calc R
C32 C 0.33416(5) 1.0593(2) 0.67172(6) 0.0323(4) Uani 1 1 d .
C33 C 0.36656(4) 1.4633(2) 0.73994(6) 0.0300(4) Uani 1 1 d .
H33A H 0.3880 1.4938 0.7467 0.045 Uiso 1 1 calc R
H33B H 0.3730 1.4183 0.7699 0.045 Uiso 1 1 calc R
H33C H 0.3517 1.5585 0.7296 0.045 Uiso 1 1 calc R
C34 C 0.26712(8) 1.3339(4) 0.56107(8) 0.0734(8) Uani 1 1 d .
H34A H 0.2759 1.3738 0.5458 0.110 Uiso 1 1 calc R
H34B H 0.2547 1.4206 0.5623 0.110 Uiso 1 1 calc R
H34C H 0.2508 1.2443 0.5415 0.110 Uiso 1 1 calc R
C35 C 0.34141(5) 0.8826(2) 0.68245(7) 0.0386(4) Uani 1 1 d .
H35A H 0.3320 0.8445 0.6970 0.058 Uiso 1 1 calc R
H35B H 0.3670 0.8639 0.7056 0.058 Uiso 1 1 calc R
H35C H 0.3301 0.8242 0.6517 0.058 Uiso 1 1 calc R
C36 C 0.42991(5) 0.5913(2) 0.69489(6) 0.0315(4) Uani 1 1 d .
C37 C 0.41030(7) 0.5676(3) 0.61025(8) 0.0562(6) Uani 1 1 d .
H37 H 0.4128 0.5016 0.5898 0.067 Uiso 1 1 calc R
C38 C 0.41911(5) 0.8381(3) 0.64569(7) 0.0426(5) Uani 1 1 d .
H38 H 0.4272 0.9505 0.6483 0.051 Uiso 1 1 calc R
C39 C 0.36820(5) 0.6692(2) 0.61763(7) 0.0375(4) Uani 1 1 d .
H39 H 0.3429 0.6708 0.6018 0.045 Uiso 1 1 calc R
C40 C 0.43273(6) 0.4927(3) 0.66177(7) 0.0485(5) Uani 1 1 d .
H40A H 0.4577 0.4883 0.6772 0.058 Uiso 1 1 calc R
H40B H 0.4247 0.3813 0.6588 0.058 Uiso 1 1 calc R
C41 C 0.39079(5) 0.5938(2) 0.66921(6) 0.0310(4) Uani 1 1 d .
H41A H 0.3879 0.6563 0.6894 0.037 Uiso 1 1 calc R
H41B H 0.3826 0.4826 0.6663 0.037 Uiso 1 1 calc R
C42 C 0.42264(7) 0.7386(3) 0.61405(9) 0.0576(6) Uani 1 1 d .
H42A H 0.4081 0.7865 0.5807 0.069 Uiso 1 1 calc R
H42B H 0.4476 0.7376 0.6292 0.069 Uiso 1 1 calc R
C43 C 0.38064(5) 0.8410(2) 0.62198(7) 0.0373(4) Uani 1 1 d .
H43A H 0.3658 0.8907 0.5888 0.045 Uiso 1 1 calc R
H43B H 0.3783 0.9061 0.6424 0.045 Uiso 1 1 calc R
C44 C 0.37184(6) 0.5696(3) 0.58588(7) 0.0526(6) Uani 1 1 d .
H44A H 0.3635 0.4584 0.5825 0.063 Uiso 1 1 calc R
H44B H 0.3572 0.6172 0.5525 0.063 Uiso 1 1 calc R
C45 C 0.44212(5) 0.7643(2) 0.69757(7) 0.0381(4) Uani 1 1 d .
H45A H 0.4405 0.8312 0.7184 0.046 Uiso 1 1 calc R
H45B H 0.4671 0.7627 0.7130 0.046 Uiso 1 1 calc R
C46 C 0.50700(5) 0.1367(2) 0.81386(7) 0.0391(4) Uani 1 1 d .
H46A H 0.5322 0.1491 0.8321 0.059 Uiso 1 1 calc R
H46B H 0.4953 0.0839 0.7822 0.059 Uiso 1 1 calc R
H46C H 0.5041 0.0711 0.8332 0.059 Uiso 1 1 calc R
S1 S 0.164326(9) 0.20417(4) 0.701254(14) 0.02262(10) Uani 1 1 d .
O2 O 0.17333(3) 0.30823(14) 0.74028(4) 0.0293(3) Uani 1 1 d .
O3 O 0.13169(3) 0.25381(13) 0.65245(4) 0.0268(2) Uani 1 1 d .
O4 O 0.16391(3) 0.03431(14) 0.70952(5) 0.0350(3) Uani 1 1 d .
C47 C 0.19822(4) 0.22695(18) 0.69993(6) 0.0217(3) Uani 1 1 d .
C48 C 0.19620(4) 0.13609(19) 0.66611(6) 0.0268(3) Uani 1 1 d .
H48 H 0.1766 0.0667 0.6438 0.032 Uiso 1 1 calc R
C49 C 0.22261(4) 0.1469(2) 0.66501(6) 0.0281(3) Uani 1 1 d .
H49 H 0.2210 0.0851 0.6417 0.034 Uiso 1 1 calc R
C50 C 0.25164(4) 0.2471(2) 0.69759(6) 0.0287(3) Uani 1 1 d .
C51 C 0.25325(4) 0.3370(2) 0.73112(6) 0.0309(4) Uani 1 1 d .
H51 H 0.2728 0.4061 0.7536 0.037 Uiso 1 1 calc R
C52 C 0.22672(4) 0.32769(19) 0.73239(6) 0.0261(3) Uani 1 1 d .
H52 H 0.2281 0.3902 0.7554 0.031 Uiso 1 1 calc R
C53 C 0.28060(5) 0.2541(3) 0.69659(8) 0.0441(5) Uani 1 1 d .
H53A H 0.2973 0.3397 0.7186 0.066 Uiso 1 1 calc R
H53B H 0.2704 0.2763 0.6629 0.066 Uiso 1 1 calc R
H53C H 0.2930 0.1508 0.7076 0.066 Uiso 1 1 calc R
S2 S 0.459617(10) 0.22191(4) 0.516834(14) 0.02449(10) Uani 1 1 d .
O5 O 0.48830(3) 0.16911(15) 0.56728(4) 0.0359(3) Uani 1 1 d .
O6 O 0.45867(3) 0.13878(14) 0.48109(5) 0.0343(3) Uani 1 1 d .
O7 O 0.45871(3) 0.39550(13) 0.51192(4) 0.0313(3) Uani 1 1 d .
C54 C 0.42010(4) 0.17078(18) 0.50327(6) 0.0262(3) Uani 1 1 d .
C55 C 0.42045(5) 0.1492(2) 0.54123(7) 0.0401(4) Uani 1 1 d .
H55A H 0.4422 0.1520 0.5746 0.048 Uiso 1 1 calc R
C56 C 0.38931(6) 0.1239(3) 0.53065(8) 0.0473(5) Uani 1 1 d .
H56A H 0.3898 0.1102 0.5570 0.057 Uiso 1 1 calc R
C57 C 0.35726(5) 0.1181(2) 0.48239(8) 0.0392(4) Uani 1 1 d .
C58 C 0.35739(5) 0.1357(2) 0.44467(7) 0.0336(4) Uani 1 1 d .
H58A H 0.3357 0.1287 0.4113 0.040 Uiso 1 1 calc R
C59 C 0.38833(4) 0.16294(19) 0.45451(6) 0.0283(3) Uani 1 1 d .
H59A H 0.3879 0.1762 0.4282 0.034 Uiso 1 1 calc R
C60 C 0.32323(6) 0.0925(3) 0.47116(10) 0.0584(6) Uani 1 1 d .
H60A H 0.3241 0.1516 0.4951 0.088 Uiso 1 1 calc R
H60B H 0.3201 -0.0225 0.4732 0.088 Uiso 1 1 calc R
H60C H 0.3034 0.1315 0.4378 0.088 Uiso 1 1 calc R
O8 O 0.2466(3) 0.8602(14) 0.5180(4) 0.084(2) Uani 0.20 1 d PDU
O9 O 0.2235(4) 0.6989(18) 0.4633(6) 0.126(4) Uani 0.20 1 d PDU
C61 C 0.2774(4) 0.7575(19) 0.4930(7) 0.095(5) Uani 0.20 1 d PDU
C62 C 0.2500 0.7500 0.5000 0.078(2) Uani 0.40 2 d SPDU
C63 C 0.2210(4) 0.853(2) 0.5198(6) 0.080(3) Uani 0.20 1 d PDU
C64 C 0.2163(5) 1.013(2) 0.5344(7) 0.094(5) Uani 0.20 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C13 O1 H1 109.5 . .
C6 N1 C1 113.20(12) . .
C6 N1 C11 111.39(12) . .
C1 N1 C11 111.96(12) . .
C3 N2 C4 108.74(13) . .
C3 N2 C2 124.83(13) . .
C4 N2 C2 125.78(12) . .
C3 N3 C5 108.83(13) . .
C3 N3 C18 125.16(13) . .
C5 N3 C18 125.91(13) . .
C8 N4 C9 109.09(13) . .
C8 N4 C7 127.55(13) . .
C9 N4 C7 123.29(13) . .
C8 N5 C10 108.39(13) . .
C8 N5 C27 128.99(13) . .
C10 N5 C27 122.58(13) . .
N1 C1 C2 113.33(12) . .
N1 C1 H1A 108.9 . .
C2 C1 H1A 108.9 . .
N1 C1 H1B 108.9 . .
C2 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
N2 C2 C1 111.68(12) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N3 C3 N2 108.38(13) . .
N3 C3 H3 125.8 . .
N2 C3 H3 125.8 . .
C5 C4 N2 107.06(13) . .
C5 C4 H4 126.5 . .
N2 C4 H4 126.5 . .
C4 C5 N3 106.98(13) . .
C4 C5 H5 126.5 . .
N3 C5 H5 126.5 . .
N1 C6 C7 112.93(13) . .
N1 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N4 C7 C6 111.15(12) . .
N4 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
N4 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N4 C8 N5 108.18(13) . .
N4 C8 H8 125.9 . .
N5 C8 H8 125.9 . .
C10 C9 N4 106.98(14) . .
C10 C9 H9 126.5 . .
N4 C9 H9 126.5 . .
C9 C10 N5 107.36(14) . .
C9 C10 H10 126.3 . .
N5 C10 H10 126.3 . .
N1 C11 C12 112.49(13) . .
N1 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N1 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C17 C12 C13 119.66(15) . .
C17 C12 C11 119.99(15) . .
C13 C12 C11 120.19(15) . .
O1 C13 C12 118.75(14) . .
O1 C13 C14 120.22(14) . .
C12 C13 C14 121.02(15) . .
C15 C14 C13 116.32(15) . .
C15 C14 C36 121.12(15) . .
C13 C14 C36 122.56(15) . .
C16 C15 C14 123.70(16) . .
C16 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C17 C16 C15 118.10(15) . .
C17 C16 C46 121.13(15) . .
C15 C16 C46 120.76(16) . .
C16 C17 C12 120.92(15) . .
C16 C17 H17 119.5 . .
C12 C17 H17 119.5 . .
C19 C18 C23 123.30(15) . .
C19 C18 N3 118.78(14) . .
C23 C18 N3 117.92(14) . .
C20 C19 C18 116.63(16) . .
C20 C19 C24 121.12(16) . .
C18 C19 C24 122.26(15) . .
C21 C20 C19 122.24(17) . .
C21 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C20 C21 C22 118.74(16) . .
C20 C21 C25 121.42(18) . .
C22 C21 C25 119.84(18) . .
C23 C22 C21 121.74(17) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C18 117.34(15) . .
C22 C23 C26 121.56(15) . .
C18 C23 C26 121.10(14) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 123.22(15) . .
C32 C27 N5 119.53(15) . .
C28 C27 N5 117.20(14) . .
C29 C28 C27 117.12(16) . .
C29 C28 C33 119.94(16) . .
C27 C28 C33 122.90(15) . .
C30 C29 C28 122.15(18) . .
C30 C29 H29 118.9 . .
C28 C29 H29 118.9 . .
C29 C30 C31 118.45(18) . .
C29 C30 C34 120.0(2) . .
C31 C30 C34 121.6(2) . .
C30 C31 C32 122.31(18) . .
C30 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
C27 C32 C31 116.73(17) . .
C27 C32 C35 122.38(16) . .
C31 C32 C35 120.87(17) . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C14 110.50(13) . .
C41 C36 C45 109.28(14) . .
C14 C36 C45 110.66(15) . .
C41 C36 C40 107.10(16) . .
C14 C36 C40 111.76(14) . .
C45 C36 C40 107.41(15) . .
C44 C37 C42 109.64(18) . .
C44 C37 C40 109.44(18) . .
C42 C37 C40 110.1(2) . .
C44 C37 H37 109.2 . .
C42 C37 H37 109.2 . .
C40 C37 H37 109.2 . .
C43 C38 C42 109.81(18) . .
C43 C38 C45 109.59(15) . .
C42 C38 C45 109.63(17) . .
C43 C38 H38 109.3 . .
C42 C38 H38 109.3 . .
C45 C38 H38 109.3 . .
C43 C39 C44 109.36(16) . .
C43 C39 C41 109.65(15) . .
C44 C39 C41 109.53(15) . .
C43 C39 H39 109.4 . .
C44 C39 H39 109.4 . .
C41 C39 H39 109.4 . .
C37 C40 C36 111.10(16) . .
C37 C40 H40A 109.4 . .
C36 C40 H40A 109.4 . .
C37 C40 H40B 109.4 . .
C36 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C36 C41 C39 110.76(14) . .
C36 C41 H41A 109.5 . .
C39 C41 H41A 109.5 . .
C36 C41 H41B 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
C37 C42 C38 108.90(16) . .
C37 C42 H42A 109.9 . .
C38 C42 H42A 109.9 . .
C37 C42 H42B 109.9 . .
C38 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
C38 C43 C39 109.34(16) . .
C38 C43 H43A 109.8 . .
C39 C43 H43A 109.8 . .
C38 C43 H43B 109.8 . .
C39 C43 H43B 109.8 . .
H43A C43 H43B 108.3 . .
C37 C44 C39 109.08(18) . .
C37 C44 H44A 109.9 . .
C39 C44 H44A 109.9 . .
C37 C44 H44B 109.9 . .
C39 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
C38 C45 C36 110.57(16) . .
C38 C45 H45A 109.5 . .
C36 C45 H45A 109.5 . .
C38 C45 H45B 109.5 . .
C36 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C16 C46 H46A 109.5 . .
C16 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C16 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O4 S1 O2 114.59(7) . .
O4 S1 O3 111.43(7) . .
O2 S1 O3 112.30(7) . .
O4 S1 C47 105.11(7) . .
O2 S1 C47 106.85(7) . .
O3 S1 C47 105.78(7) . .
C52 C47 C48 119.95(14) . .
C52 C47 S1 121.79(12) . .
C48 C47 S1 118.23(12) . .
C49 C48 C47 119.90(15) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.99(15) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
C51 C50 C49 118.40(15) . .
C51 C50 C53 121.44(16) . .
C49 C50 C53 120.15(16) . .
C52 C51 C50 121.08(15) . .
C52 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C47 C52 C51 119.67(15) . .
C47 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O6 S2 O7 112.60(7) . .
O6 S2 O5 113.21(8) . .
O7 S2 O5 112.25(7) . .
O6 S2 C54 106.76(7) . .
O7 S2 C54 105.51(7) . .
O5 S2 C54 105.79(8) . .
C55 C54 C59 119.80(16) . .
C55 C54 S2 120.06(13) . .
C59 C54 S2 120.00(13) . .
C56 C55 C54 120.02(17) . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C55 C56 C57 121.27(18) . .
C55 C56 H56A 119.4 . .
C57 C56 H56A 119.4 . .
C56 C57 C58 118.12(17) . .
C56 C57 C60 120.90(19) . .
C58 C57 C60 120.98(19) . .
C59 C58 C57 121.51(17) . .
C59 C58 H58A 119.2 . .
C57 C58 H58A 119.2 . .
C58 C59 C54 119.25(16) . .
C58 C59 H59A 120.4 . .
C54 C59 H59A 120.4 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 O8 O9 56.2(8) . 7_566
C62 O8 C63 119.1(10) . .
O9 O8 C63 143.1(15) 7_566 .
C62 O8 C61 74.4(9) . 7_566
O9 O8 C61 112.7(13) 7_566 7_566
C63 O8 C61 45.0(9) . 7_566
C62 O9 O8 58.6(8) . 7_566
C62 O9 C61 65.0(9) . 7_566
O8 O9 C61 111.1(13) 7_566 7_566
C63 C61 O8 65.1(11) 7_566 7_566
C63 C61 C62 112.1(13) 7_566 .
O8 C61 C62 47.2(7) 7_566 .
C63 C61 O9 132.2(17) 7_566 7_566
O8 C61 O9 81.1(11) 7_566 7_566
O9 C62 O9 179.991(13) . 7_566
O9 C62 O8 114.9(8) . .
O9 C62 O8 65.1(8) 7_566 .
O9 C62 O8 65.1(8) . 7_566
O9 C62 O8 114.9(8) 7_566 7_566
O8 C62 O8 179.992(8) . 7_566
O9 C62 C61 72.7(10) . 7_566
O9 C62 C61 107.3(10) 7_566 7_566
O8 C62 C61 58.5(7) . 7_566
O8 C62 C61 121.5(7) 7_566 7_566
O9 C62 C61 107.3(10) . .
O9 C62 C61 72.7(10) 7_566 .
O8 C62 C61 121.5(7) . .
O8 C62 C61 58.5(7) 7_566 .
C61 C62 C61 179.997(9) 7_566 .
C61 C63 O8 69.9(13) 7_566 .
C61 C63 C64 176(2) 7_566 .
O8 C63 C64 111.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C13 1.3692(19) .
O1 H1 0.8400 .
N1 C6 1.470(2) .
N1 C1 1.4734(19) .
N1 C11 1.486(2) .
N2 C3 1.3287(19) .
N2 C4 1.378(2) .
N2 C2 1.4715(19) .
N3 C3 1.328(2) .
N3 C5 1.378(2) .
N3 C18 1.4466(19) .
N4 C8 1.328(2) .
N4 C9 1.381(2) .
N4 C7 1.4832(19) .
N5 C8 1.342(2) .
N5 C10 1.382(2) .
N5 C27 1.448(2) .
C1 C2 1.535(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3 0.9500 .
C4 C5 1.348(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.512(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8 0.9500 .
C9 C10 1.346(2) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.515(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.390(2) .
C12 C13 1.406(2) .
C13 C14 1.412(2) .
C14 C15 1.400(2) .
C14 C36 1.536(2) .
C15 C16 1.391(2) .
C15 H15 0.9500 .
C16 C17 1.389(2) .
C16 C46 1.507(2) .
C17 H17 0.9500 .
C18 C19 1.395(2) .
C18 C23 1.396(2) .
C19 C20 1.394(2) .
C19 C24 1.500(2) .
C20 C21 1.387(3) .
C20 H20 0.9500 .
C21 C22 1.391(3) .
C21 C25 1.511(2) .
C22 C23 1.387(2) .
C22 H22 0.9500 .
C23 C26 1.501(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.390(2) .
C27 C28 1.398(2) .
C28 C29 1.391(2) .
C28 C33 1.500(2) .
C29 C30 1.384(3) .
C29 H29 0.9500 .
C30 C31 1.388(3) .
C30 C34 1.519(3) .
C31 C32 1.398(3) .
C31 H31 0.9500 .
C32 C35 1.502(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C41 1.535(2) .
C36 C45 1.545(3) .
C36 C40 1.545(2) .
C37 C44 1.517(4) .
C37 C42 1.524(4) .
C37 C40 1.533(3) .
C37 H37 1.0000 .
C38 C43 1.525(3) .
C38 C42 1.526(3) .
C38 C45 1.537(2) .
C38 H38 1.0000 .
C39 C43 1.528(3) .
C39 C44 1.534(3) .
C39 C41 1.536(2) .
C39 H39 1.0000 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
S1 O4 1.4477(12) .
S1 O2 1.4534(12) .
S1 O3 1.4632(11) .
S1 C47 1.7721(15) .
C47 C52 1.383(2) .
C47 C48 1.391(2) .
C48 C49 1.377(2) .
C48 H48 0.9500 .
C49 C50 1.393(2) .
C49 H49 0.9500 .
C50 C51 1.389(2) .
C50 C53 1.504(2) .
C51 C52 1.387(2) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
S2 O6 1.4487(12) .
S2 O7 1.4518(12) .
S2 O5 1.4537(12) .
S2 C54 1.7756(16) .
C54 C55 1.385(3) .
C54 C59 1.390(2) .
C55 C56 1.377(3) .
C55 H55A 0.9500 .
C56 C57 1.385(3) .
C56 H56A 0.9500 .
C57 C58 1.389(3) .
C57 C60 1.508(3) .
C58 C59 1.383(2) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O8 C62 1.205(11) .
O8 O9 1.281(16) 7_566
O8 C63 1.353(16) .
O8 C61 1.400(17) 7_566
O9 C62 1.173(14) .
O9 O8 1.281(16) 7_566
O9 C61 1.67(2) 7_566
C61 C63 1.05(2) 7_566
C61 O8 1.401(17) 7_566
C61 C62 1.582(15) .
C61 O9 1.67(2) 7_566
C62 O9 1.173(14) 7_566
C62 O8 1.205(11) 7_566
C62 C61 1.582(15) 7_566
C63 C61 1.05(2) 7_566
C63 C64 1.517(16) .
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
O1 H1 N1 0.84 1.96 2.7180(17) 149.5
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
C6 N1 C1 C2 -49.23(17) . .
C11 N1 C1 C2 77.69(16) . .
C3 N2 C2 C1 -62.53(19) . .
C4 N2 C2 C1 127.79(15) . .
N1 C1 C2 N2 178.25(12) . .
C5 N3 C3 N2 0.62(17) . .
C18 N3 C3 N2 -176.14(14) . .
C4 N2 C3 N3 -0.93(17) . .
C2 N2 C3 N3 -172.10(13) . .
C3 N2 C4 C5 0.89(17) . .
C2 N2 C4 C5 171.95(14) . .
N2 C4 C5 N3 -0.50(17) . .
C3 N3 C5 C4 -0.06(18) . .
C18 N3 C5 C4 176.67(14) . .
C1 N1 C6 C7 -68.91(16) . .
C11 N1 C6 C7 163.86(12) . .
C8 N4 C7 C6 130.92(15) . .
C9 N4 C7 C6 -52.68(19) . .
N1 C6 C7 N4 -72.83(16) . .
C9 N4 C8 N5 0.46(17) . .
C7 N4 C8 N5 177.27(13) . .
C10 N5 C8 N4 0.14(17) . .
C27 N5 C8 N4 -177.59(14) . .
C8 N4 C9 C10 -0.89(18) . .
C7 N4 C9 C10 -177.87(14) . .
N4 C9 C10 N5 0.96(18) . .
C8 N5 C10 C9 -0.70(18) . .
C27 N5 C10 C9 177.21(14) . .
C6 N1 C11 C12 -156.06(13) . .
C1 N1 C11 C12 76.05(16) . .
N1 C11 C12 C17 -134.44(15) . .
N1 C11 C12 C13 50.12(19) . .
C17 C12 C13 O1 175.26(14) . .
C11 C12 C13 O1 -9.3(2) . .
C17 C12 C13 C14 -5.4(2) . .
C11 C12 C13 C14 170.07(14) . .
O1 C13 C14 C15 -175.47(14) . .
C12 C13 C14 C15 5.2(2) . .
O1 C13 C14 C36 5.2(2) . .
C12 C13 C14 C36 -174.13(15) . .
C13 C14 C15 C16 -1.0(2) . .
C36 C14 C15 C16 178.34(16) . .
C14 C15 C16 C17 -3.0(3) . .
C14 C15 C16 C46 177.74(16) . .
C15 C16 C17 C12 2.9(2) . .
C46 C16 C17 C12 -177.86(15) . .
C13 C12 C17 C16 1.2(2) . .
C11 C12 C17 C16 -174.28(14) . .
C3 N3 C18 C19 -97.07(18) . .
C5 N3 C18 C19 86.72(19) . .
C3 N3 C18 C23 83.94(19) . .
C5 N3 C18 C23 -92.27(19) . .
C23 C18 C19 C20 -1.8(2) . .
N3 C18 C19 C20 179.30(14) . .
C23 C18 C19 C24 177.75(16) . .
N3 C18 C19 C24 -1.2(2) . .
C18 C19 C20 C21 1.0(3) . .
C24 C19 C20 C21 -178.54(17) . .
C19 C20 C21 C22 0.3(3) . .
C19 C20 C21 C25 -178.99(18) . .
C20 C21 C22 C23 -1.0(3) . .
C25 C21 C22 C23 178.36(17) . .
C21 C22 C23 C18 0.2(2) . .
C21 C22 C23 C26 -179.72(16) . .
C19 C18 C23 C22 1.2(2) . .
N3 C18 C23 C22 -179.88(14) . .
C19 C18 C23 C26 -178.86(15) . .
N3 C18 C23 C26 0.1(2) . .
C8 N5 C27 C32 -61.6(2) . .
C10 N5 C27 C32 120.97(17) . .
C8 N5 C27 C28 121.06(17) . .
C10 N5 C27 C28 -56.4(2) . .
C32 C27 C28 C29 -2.2(2) . .
N5 C27 C28 C29 175.01(14) . .
C32 C27 C28 C33 175.23(15) . .
N5 C27 C28 C33 -7.5(2) . .
C27 C28 C29 C30 1.1(3) . .
C33 C28 C29 C30 -176.49(17) . .
C28 C29 C30 C31 0.3(3) . .
C28 C29 C30 C34 179.3(2) . .
C29 C30 C31 C32 -0.7(3) . .
C34 C30 C31 C32 -179.6(2) . .
C28 C27 C32 C31 1.9(2) . .
N5 C27 C32 C31 -175.28(15) . .
C28 C27 C32 C35 -176.38(16) . .
N5 C27 C32 C35 6.4(2) . .
C30 C31 C32 C27 -0.4(3) . .
C30 C31 C32 C35 177.93(19) . .
C15 C14 C36 C41 112.10(17) . .
C13 C14 C36 C41 -68.6(2) . .
C15 C14 C36 C45 -126.72(17) . .
C13 C14 C36 C45 52.6(2) . .
C15 C14 C36 C40 -7.1(2) . .
C13 C14 C36 C40 172.22(17) . .
C44 C37 C40 C36 -60.8(3) . .
C42 C37 C40 C36 59.8(2) . .
C41 C36 C40 C37 59.2(2) . .
C14 C36 C40 C37 -179.64(18) . .
C45 C36 C40 C37 -58.1(2) . .
C14 C36 C41 C39 179.01(15) . .
C45 C36 C41 C39 57.02(19) . .
C40 C36 C41 C39 -59.04(19) . .
C43 C39 C41 C36 -59.28(19) . .
C44 C39 C41 C36 60.7(2) . .
C44 C37 C42 C38 60.9(2) . .
C40 C37 C42 C38 -59.6(2) . .
C43 C38 C42 C37 -60.2(2) . .
C45 C38 C42 C37 60.3(2) . .
C42 C38 C43 C39 59.79(19) . .
C45 C38 C43 C39 -60.7(2) . .
C44 C39 C43 C38 -59.5(2) . .
C41 C39 C43 C38 60.57(19) . .
C42 C37 C44 C39 -61.1(2) . .
C40 C37 C44 C39 59.9(2) . .
C43 C39 C44 C37 60.2(2) . .
C41 C39 C44 C37 -60.0(2) . .
C43 C38 C45 C36 59.3(2) . .
C42 C38 C45 C36 -61.2(2) . .
C41 C36 C45 C38 -57.06(19) . .
C14 C36 C45 C38 -178.96(14) . .
C40 C36 C45 C38 58.81(19) . .
O4 S1 C47 C52 -121.55(14) . .
O2 S1 C47 C52 0.60(15) . .
O3 S1 C47 C52 120.44(13) . .
O4 S1 C47 C48 56.35(14) . .
O2 S1 C47 C48 178.51(12) . .
O3 S1 C47 C48 -61.65(14) . .
C52 C47 C48 C49 -0.1(2) . .
S1 C47 C48 C49 -178.02(13) . .
C47 C48 C49 C50 0.4(3) . .
C48 C49 C50 C51 -0.4(3) . .
C48 C49 C50 C53 178.53(17) . .
C49 C50 C51 C52 0.1(3) . .
C53 C50 C51 C52 -178.84(17) . .
C48 C47 C52 C51 -0.2(2) . .
S1 C47 C52 C51 177.63(12) . .
C50 C51 C52 C47 0.2(3) . .
O6 S2 C54 C55 143.37(15) . .
O7 S2 C54 C55 -96.62(16) . .
O5 S2 C54 C55 22.51(17) . .
O6 S2 C54 C59 -40.96(15) . .
O7 S2 C54 C59 79.05(14) . .
O5 S2 C54 C59 -161.82(13) . .
C59 C54 C55 C56 -1.5(3) . .
S2 C54 C55 C56 174.15(16) . .
C54 C55 C56 C57 0.5(3) . .
C55 C56 C57 C58 1.2(3) . .
C55 C56 C57 C60 -179.2(2) . .
C56 C57 C58 C59 -1.9(3) . .
C60 C57 C58 C59 178.50(19) . .
C57 C58 C59 C54 0.9(3) . .
C55 C54 C59 C58 0.8(2) . .
S2 C54 C59 C58 -174.85(13) . .
O8 O9 C62 O8 179.993(9) 7_566 .
C61 O9 C62 O8 -41.6(10) 7_566 .
C61 O9 C62 O8 138.4(10) 7_566 7_566
O8 O9 C62 C61 -138.4(10) 7_566 7_566
O8 O9 C62 C61 41.6(10) 7_566 .
C61 O9 C62 C61 179.998(7) 7_566 .
O9 O8 C62 O9 180.003(10) 7_566 .
C63 O8 C62 O9 43.2(17) . .
C61 O8 C62 O9 48.0(14) 7_566 .
C63 O8 C62 O9 -136.8(17) . 7_566
C61 O8 C62 O9 -132.0(14) 7_566 7_566
O9 O8 C62 C61 132.0(14) 7_566 7_566
C63 O8 C62 C61 -4.8(13) . 7_566
O9 O8 C62 C61 -48.0(14) 7_566 .
C63 O8 C62 C61 175.2(13) . .
C61 O8 C62 C61 180.004(2) 7_566 .
C63 C61 C62 O9 -51(2) 7_566 .
O8 C61 C62 O9 -44.9(12) 7_566 .
O9 C61 C62 O9 180.004(10) 7_566 .
C63 C61 C62 O9 129(2) 7_566 7_566
O8 C61 C62 O9 135.1(12) 7_566 7_566
C63 C61 C62 O8 174.1(16) 7_566 .
O8 C61 C62 O8 180.001(3) 7_566 .
O9 C61 C62 O8 45.0(12) 7_566 .
C63 C61 C62 O8 -5.9(16) 7_566 7_566
O9 C61 C62 O8 -135.1(12) 7_566 7_566
C62 O8 C63 C61 6.6(18) . 7_566
O9 O8 C63 C61 -65(2) 7_566 7_566
C62 O8 C63 C64 -169.2(12) . .
O9 O8 C63 C64 119(2) 7_566 .
C61 O8 C63 C64 -176(2) 7_566 .
