#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223658.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_7223658
loop_
_publ_author_name
'Pfeiffer, Constance R.'
'Feaster, Kyle A.'
'Dalgarno, Scott J.'
'Atwood, Jerry L.'
_publ_section_title
;
 Syntheses and characterization of aryl-substituted pyrogallol[4]arenes
 and resorcin[4]arenes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              222
_journal_paper_doi               10.1039/C5CE01792K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C56 H48 O12), 20(C2 H6 O S)'
_chemical_formula_sum            'C152 H216 O44 S20'
_chemical_formula_weight         3388.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.9000(10)
_cell_angle_beta                 102.2640(10)
_cell_angle_gamma                99.4080(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6715(3)
_cell_length_b                   16.8763(5)
_cell_length_c                   24.6079(7)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.4
_cell_measurement_theta_min      3.0
_cell_volume                     4203.7(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52994
_diffrn_reflns_theta_full        68.39
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.489
_refine_diff_density_min         -2.805
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         14942
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+53.7370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                13497
_reflns_number_total             14942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal8
_cod_database_code               7223658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7856(4) 0.6419(2) 0.63557(15) 0.0184(8) Uani 1 1 d . . .
H1 H 0.7621 0.6860 0.6447 0.022 Uiso 1 1 calc R . .
C1 C 0.7590(5) 0.6219(3) 0.5779(2) 0.0123(10) Uani 1 1 d . . .
O2G O 0.6613(8) 0.8662(4) 0.4967(3) 0.0419(19) Uiso 0.45 1 d P A 2
C3G C 0.617(2) 0.9505(14) 0.5854(9) 0.052(5) Uiso 0.45 1 d P A 2
H3G1 H 0.5522 0.9054 0.5906 0.078 Uiso 0.45 1 calc PR A 2
H3G2 H 0.5742 0.9797 0.5574 0.078 Uiso 0.45 1 calc PR A 2
H3G3 H 0.6537 0.9881 0.6215 0.078 Uiso 0.45 1 calc PR A 2
O2 O 0.6706(4) 0.7123(2) 0.45113(16) 0.0182(8) Uani 1 1 d . . .
H2 H 0.6656 0.7559 0.4708 0.022 Uiso 1 1 calc R . .
C2 C 0.7261(5) 0.6772(3) 0.5438(2) 0.0159(11) Uani 1 1 d . . .
H6 H 0.7207 0.7303 0.5607 0.019 Uiso 1 1 calc R . .
O3 O 0.1426(4) 0.5689(3) 0.30231(18) 0.0223(9) Uani 1 1 d . . .
H3 H 0.1300 0.5710 0.2677 0.027 Uiso 1 1 calc R . .
C3 C 0.7008(6) 0.6574(4) 0.4856(2) 0.020 Uiso 1 1 d . . .
O4 O 0.5926(4) 0.6056(4) 0.29048(17) 0.0332(12) Uani 1 1 d . . .
H4 H 0.5656 0.6327 0.2658 0.040 Uiso 1 1 calc R . .
C4 C 0.7065(5) 0.5787(3) 0.4599(2) 0.0146(11) Uani 1 1 d . . .
O5 O 0.7939(4) 0.2478(3) 0.32451(19) 0.0267(10) Uani 1 1 d . . .
C5 C 0.7380(5) 0.5244(4) 0.4948(2) 0.0163(11) Uani 1 1 d . . .
H5 H 0.7402 0.4707 0.4778 0.020 Uiso 1 1 calc R . .
O6 O 0.1466(5) 0.8115(3) 0.5414(2) 0.0291(10) Uani 1 1 d . . .
C6 C 0.7672(5) 0.5428(3) 0.5541(2) 0.0135(11) Uani 1 1 d . . .
O7 O 0.7161(5) 0.8578(3) -0.13543(19) 0.0366(12) Uani 1 1 d . . .
H7 H 0.7221 0.8090 -0.1444 0.044 Uiso 1 1 calc R . .
C7 C 0.6733(5) 0.5565(3) 0.3952(2) 0.0154(11) Uani 1 1 d . . .
H11 H 0.7296 0.5988 0.3813 0.018 Uiso 1 1 calc R . .
O8 O 0.8282(6) 0.7879(3) 0.0492(2) 0.0439(14) Uani 1 1 d . . .
H8 H 0.8059 0.7405 0.0300 0.053 Uiso 1 1 calc R . .
C8 C 0.2704(6) 0.5657(3) 0.3234(2) 0.0176(11) Uani 1 1 d . . .
O9 O 1.3572(4) 0.9312(3) 0.19760(16) 0.0255(10) Uani 1 1 d . . .
H9 H 1.3622 0.9019 0.2227 0.031 Uiso 1 1 calc R . .
C9 C 0.3662(6) 0.5874(3) 0.2944(2) 0.0182(12) Uani 1 1 d . . .
H13 H 0.3434 0.6053 0.2592 0.022 Uiso 1 1 calc R . .
O10 O 0.9073(4) 0.8937(3) 0.2092(2) 0.0359(12) Uani 1 1 d . . .
H10 H 0.9400 0.8829 0.2408 0.043 Uiso 1 1 calc R . .
C10 C 0.4956(6) 0.5828(4) 0.3171(2) 0.0186(12) Uani 1 1 d . . .
O11 O 0.7040(6) 1.2536(3) 0.1759(2) 0.0422(13) Uani 1 1 d . . .
C11 C 0.5323(6) 0.5588(4) 0.3694(2) 0.0187(12) Uani 1 1 d . . .
O12 O 1.3531(6) 0.6879(3) -0.0410(2) 0.0443(13) Uani 1 1 d . . .
C12 C 0.4331(6) 0.5366(3) 0.3963(2) 0.0166(11) Uani 1 1 d . . .
H12 H 0.4558 0.5190 0.4316 0.020 Uiso 1 1 calc R . .
C13 C 0.3024(5) 0.5387(3) 0.3745(2) 0.0145(11) Uani 1 1 d . . .
C14 C 0.2022(5) 0.5193(3) 0.4089(2) 0.0153(11) Uani 1 1 d . . .
H14 H 0.1164 0.4952 0.3815 0.018 Uiso 1 1 calc R . .
C15 C 0.7038(6) 0.4724(4) 0.3739(2) 0.0233(13) Uani 1 1 d . . .
C16 C 0.8152(6) 0.4702(4) 0.3533(2) 0.0206(12) Uani 1 1 d . . .
H16 H 0.8694 0.5197 0.3511 0.025 Uiso 1 1 calc R . .
C17 C 0.8478(6) 0.3955(4) 0.3359(2) 0.0229(13) Uani 1 1 d . . .
H17 H 0.9230 0.3940 0.3212 0.028 Uiso 1 1 calc R . .
C18 C 0.7708(6) 0.3243(4) 0.3400(2) 0.0225(13) Uani 1 1 d . . .
C19 C 0.6586(6) 0.3267(4) 0.3608(2) 0.0234(13) Uani 1 1 d . . .
H19 H 0.6038 0.2776 0.3633 0.028 Uiso 1 1 calc R . .
C20 C 0.6287(6) 0.4016(4) 0.3778(2) 0.0199(12) Uani 1 1 d . . .
H20 H 0.5536 0.4033 0.3925 0.024 Uiso 1 1 calc R . .
C21 C 0.9036(7) 0.2436(4) 0.2993(3) 0.0345(16) Uani 1 1 d . . .
H21A H 0.8940 0.2714 0.2667 0.052 Uiso 1 1 calc R . .
H21B H 0.9063 0.1863 0.2869 0.052 Uiso 1 1 calc R . .
H21C H 0.9850 0.2701 0.3271 0.052 Uiso 1 1 calc R . .
C22 C 0.1855(5) 0.5988(3) 0.4435(2) 0.0157(11) Uani 1 1 d . . .
C23 C 0.0707(5) 0.6013(4) 0.4615(2) 0.0185(12) Uani 1 1 d . . .
H23 H 0.0018 0.5546 0.4505 0.022 Uiso 1 1 calc R . .
C24 C 0.0543(6) 0.6700(4) 0.4950(2) 0.0197(12) Uani 1 1 d . . .
H24 H -0.0241 0.6698 0.5074 0.024 Uiso 1 1 calc R . .
C25 C 0.1537(6) 0.7393(4) 0.5102(3) 0.0217(13) Uani 1 1 d . . .
C26 C 0.2701(6) 0.7370(4) 0.4933(3) 0.0241(13) Uani 1 1 d . . .
H26 H 0.3393 0.7835 0.5043 0.029 Uiso 1 1 calc R . .
C27 C 0.2851(6) 0.6682(4) 0.4609(3) 0.0241(13) Uani 1 1 d . . .
H27 H 0.3652 0.6676 0.4499 0.029 Uiso 1 1 calc R . .
C28 C 0.0267(6) 0.8165(4) 0.5561(3) 0.0273(14) Uani 1 1 d . . .
H28A H -0.0449 0.8010 0.5219 0.041 Uiso 1 1 calc R . .
H28B H 0.0296 0.8725 0.5741 0.041 Uiso 1 1 calc R . .
H28C H 0.0122 0.7793 0.5825 0.041 Uiso 1 1 calc R . .
C29 C 0.7421(7) 0.8786(4) -0.0777(3) 0.0287(14) Uani 1 1 d . . .
C30 C 0.7762(7) 0.8208(4) -0.0438(3) 0.0315(16) Uani 1 1 d . . .
H30 H 0.7826 0.7679 -0.0604 0.038 Uiso 1 1 calc R . .
C31 C 0.8002(7) 0.8431(4) 0.0150(3) 0.0270(14) Uani 1 1 d . . .
C32 C 0.7947(6) 0.9207(4) 0.0404(3) 0.0213(12) Uani 1 1 d . . .
C33 C 0.7602(5) 0.9757(3) 0.0045(2) 0.0164(11) Uani 1 1 d . . .
H33 H 0.7537 1.0286 0.0212 0.020 Uiso 1 1 calc R . .
C34 C 0.7353(6) 0.9567(4) -0.0538(2) 0.0198(12) Uani 1 1 d . . .
C35 C 0.8266(6) 0.9440(4) 0.1049(2) 0.0218(13) Uani 1 1 d . . .
H35 H 0.7707 0.9013 0.1185 0.026 Uiso 1 1 calc R . .
C36 C 1.2291(6) 0.9355(4) 0.1773(2) 0.0191(12) Uani 1 1 d . . .
C37 C 1.1334(6) 0.9137(4) 0.2056(2) 0.0213(12) Uani 1 1 d . . .
H37 H 1.1570 0.8978 0.2413 0.026 Uiso 1 1 calc R . .
C38 C 1.0037(6) 0.9146(4) 0.1826(3) 0.0222(13) Uani 1 1 d . . .
C39 C 0.9682(6) 0.9403(3) 0.1304(2) 0.0186(12) Uani 1 1 d . . .
C40 C 1.0661(6) 0.9622(3) 0.1035(2) 0.0191(12) Uani 1 1 d . . .
H40 H 1.0425 0.9792 0.0681 0.023 Uiso 1 1 calc R . .
C41 C 1.1959(6) 0.9610(3) 0.1247(2) 0.0191(12) Uani 1 1 d . . .
C42 C 1.2990(6) 0.9794(3) 0.0912(2) 0.0192(12) Uani 1 1 d . . .
H42 H 1.3844 1.0037 0.1189 0.023 Uiso 1 1 calc R . .
C43 C 0.7936(5) 1.0246(3) 0.1253(2) 0.0160(12) Uani 1 1 d . . .
C44 C 0.6857(6) 1.0302(4) 0.1467(2) 0.0247(14) Uani 1 1 d . . .
H44 H 0.6323 0.9811 0.1500 0.030 Uiso 1 1 calc R . .
C45 C 0.6502(7) 1.1043(4) 0.1639(3) 0.0294(15) Uani 1 1 d . . .
H45 H 0.5742 1.1050 0.1781 0.035 Uiso 1 1 calc R . .
C46 C 0.7283(7) 1.1768(4) 0.1598(3) 0.0314(16) Uani 1 1 d . . .
C47 C 0.8369(7) 1.1745(4) 0.1391(3) 0.0312(16) Uani 1 1 d . . .
H47 H 0.8886 1.2241 0.1355 0.037 Uiso 1 1 calc R . .
C48 C 0.8731(7) 1.1009(4) 0.1231(3) 0.0287(15) Uani 1 1 d . . .
H48 H 0.9514 1.1011 0.1105 0.034 Uiso 1 1 calc R . .
C49 C 0.5965(9) 1.2562(5) 0.2007(4) 0.047(2) Uani 1 1 d . . .
H49A H 0.5159 1.2269 0.1734 0.071 Uiso 1 1 calc R . .
H49B H 0.5899 1.3132 0.2117 0.071 Uiso 1 1 calc R . .
H49C H 0.6093 1.2304 0.2343 0.071 Uiso 1 1 calc R . .
C50 C 1.3154(6) 0.9016(4) 0.0567(2) 0.0205(12) Uani 1 1 d . . .
C51 C 1.4278(6) 0.8990(4) 0.0380(2) 0.0219(13) Uani 1 1 d . . .
H51 H 1.4953 0.9464 0.0477 0.026 Uiso 1 1 calc R . .
C52 C 1.4462(7) 0.8292(4) 0.0052(2) 0.0270(14) Uani 1 1 d . . .
H52 H 1.5254 0.8286 -0.0065 0.032 Uiso 1 1 calc R . .
C53 C 1.3459(7) 0.7610(4) -0.0098(3) 0.0309(15) Uani 1 1 d . . .
C54 C 1.2309(8) 0.7623(4) 0.0065(3) 0.0314(15) Uani 1 1 d . . .
H54 H 1.1620 0.7156 -0.0047 0.038 Uiso 1 1 calc R . .
C55 C 1.2155(7) 0.8323(4) 0.0396(2) 0.0234(13) Uani 1 1 d . . .
H55 H 1.1355 0.8329 0.0506 0.028 Uiso 1 1 calc R . .
C56 C 1.4745(9) 0.6837(6) -0.0559(4) 0.072(3) Uani 1 1 d . . .
H56A H 1.4937 0.7257 -0.0784 0.107 Uiso 1 1 calc R . .
H56B H 1.4685 0.6297 -0.0780 0.107 Uiso 1 1 calc R . .
H56C H 1.5447 0.6928 -0.0214 0.107 Uiso 1 1 calc R . .
S1B S 0.87605(15) 0.77872(9) 0.31744(6) 0.0215(3) Uani 1 1 d . . .
O1B O 0.9855(4) 0.8339(3) 0.30219(17) 0.0278(10) Uani 1 1 d . . .
C1B C 0.9157(7) 0.7926(4) 0.3925(3) 0.0289(15) Uani 1 1 d . . .
H1B1 H 1.0020 0.7797 0.4059 0.043 Uiso 1 1 calc R . .
H1B2 H 0.8499 0.7563 0.4048 0.043 Uiso 1 1 calc R . .
H1B3 H 0.9171 0.8494 0.4082 0.043 Uiso 1 1 calc R . .
C2B C 0.9040(7) 0.6780(4) 0.3032(3) 0.0330(16) Uani 1 1 d . . .
H2B1 H 0.8982 0.6627 0.2627 0.049 Uiso 1 1 calc R . .
H2B2 H 0.8378 0.6401 0.3141 0.049 Uiso 1 1 calc R . .
H2B3 H 0.9912 0.6756 0.3248 0.049 Uiso 1 1 calc R . .
S1C S 0.7512(7) 0.9629(3) 0.3587(2) 0.067(2) Uani 0.514(7) 1 d P B 1
O1C O 0.8649(8) 0.9810(4) 0.3877(3) 0.0633(18) Uani 0.514(7) 1 d P B 1
C1C C 0.6531(16) 1.0052(9) 0.3987(6) 0.043(4) Uani 0.514(7) 1 d P B 1
H1C1 H 0.6557 0.9803 0.4326 0.064 Uiso 0.514(7) 1 calc PR B 1
H1C2 H 0.5627 0.9947 0.3761 0.064 Uiso 0.514(7) 1 calc PR B 1
H1C3 H 0.6859 1.0642 0.4100 0.064 Uiso 0.514(7) 1 calc PR B 1
S2C S 0.7902(5) 0.9732(3) 0.3221(2) 0.0525(16) Uani 0.486(7) 1 d P B 2
O2C O 0.8649(8) 0.9810(4) 0.3877(3) 0.0633(18) Uani 0.486(7) 1 d P B 2
C2C C 0.7225(18) 1.0226(10) 0.2993(7) 0.039(4) Uiso 0.514(7) 1 d P B 1
H2C1 H 0.7717 1.0065 0.2717 0.058 Uiso 0.514(7) 1 calc PR B 1
H2C2 H 0.7519 1.0811 0.3146 0.058 Uiso 0.514(7) 1 calc PR B 1
H2C3 H 0.6289 1.0113 0.2809 0.058 Uiso 0.514(7) 1 calc PR B 1
C3C C 0.6855(15) 1.0448(9) 0.3163(6) 0.031(3) Uani 0.486(7) 1 d P B 2
H3C1 H 0.6040 1.0230 0.3262 0.046 Uiso 0.486(7) 1 calc PR B 2
H3C2 H 0.6657 1.0550 0.2775 0.046 Uiso 0.486(7) 1 calc PR B 2
H3C3 H 0.7289 1.0961 0.3422 0.046 Uiso 0.486(7) 1 calc PR B 2
C4C C 0.9245(16) 1.0299(9) 0.3017(6) 0.034(3) Uani 0.486(7) 1 d P B 2
H4C1 H 0.9938 0.9982 0.3023 0.050 Uiso 0.486(7) 1 calc PR B 2
H4C2 H 0.9586 1.0817 0.3282 0.050 Uiso 0.486(7) 1 calc PR B 2
H4C3 H 0.8945 1.0408 0.2635 0.050 Uiso 0.486(7) 1 calc PR B 2
S1D S 0.62397(16) 0.72129(10) 0.18261(7) 0.0305(4) Uani 1 1 d . . .
O1D O 0.5147(5) 0.6664(3) 0.1976(3) 0.0471(15) Uani 1 1 d . . .
C1D C 0.5954(7) 0.8226(4) 0.1970(3) 0.0346(16) Uani 1 1 d . . .
H1D1 H 0.5145 0.8271 0.1711 0.052 Uiso 1 1 calc R . .
H1D2 H 0.6689 0.8615 0.1919 0.052 Uiso 1 1 calc R . .
H1D3 H 0.5871 0.8346 0.2361 0.052 Uiso 1 1 calc R . .
C2D C 0.5865(9) 0.7075(6) 0.1074(3) 0.051(2) Uani 1 1 d . . .
H2D1 H 0.5923 0.6519 0.0919 0.077 Uiso 1 1 calc R . .
H2D2 H 0.6489 0.7469 0.0956 0.077 Uiso 1 1 calc R . .
H2D3 H 0.4976 0.7162 0.0934 0.077 Uiso 1 1 calc R . .
S1E S 0.11221(15) 0.69507(9) 0.19143(6) 0.0238(3) Uani 1 1 d . . .
O1E O 0.0928(5) 0.6063(3) 0.1987(2) 0.0400(13) Uani 1 1 d . . .
C1E C 0.2231(8) 0.7057(5) 0.1470(3) 0.0388(18) Uani 1 1 d . . .
H1E1 H 0.3052 0.6908 0.1649 0.058 Uiso 1 1 calc R . .
H1E2 H 0.2406 0.7624 0.1414 0.058 Uiso 1 1 calc R . .
H1E3 H 0.1846 0.6696 0.1105 0.058 Uiso 1 1 calc R . .
C2E C -0.0307(6) 0.7052(4) 0.1429(3) 0.0312(15) Uani 1 1 d . . .
H2E1 H -0.0521 0.6609 0.1102 0.047 Uiso 1 1 calc R . .
H2E2 H -0.0151 0.7578 0.1303 0.047 Uiso 1 1 calc R . .
H2E3 H -0.1037 0.7026 0.1613 0.047 Uiso 1 1 calc R . .
S1F S 0.38803(18) 0.80510(12) 0.30883(6) 0.0350(4) Uani 1 1 d . . .
O1F O 0.4079(4) 0.8934(3) 0.30165(17) 0.0309(11) Uani 1 1 d . . .
C1F C 0.2787(8) 0.7949(5) 0.3535(3) 0.0403(18) Uani 1 1 d . . .
H1F1 H 0.3137 0.8350 0.3885 0.060 Uiso 1 1 calc R . .
H1F2 H 0.2682 0.7397 0.3624 0.060 Uiso 1 1 calc R . .
H1F3 H 0.1935 0.8043 0.3342 0.060 Uiso 1 1 calc R . .
C2F C 0.5321(10) 0.7956(7) 0.3581(3) 0.069(3) Uani 1 1 d . . .
H2F1 H 0.6079 0.8064 0.3418 0.104 Uiso 1 1 calc R . .
H2F2 H 0.5216 0.7401 0.3666 0.104 Uiso 1 1 calc R . .
H2F3 H 0.5456 0.8350 0.3931 0.104 Uiso 1 1 calc R . .
S1G S 0.7784(5) 0.9308(3) 0.5169(2) 0.0289(10) Uiso 0.35 1 d P C 1
O1G O 0.6613(8) 0.8662(4) 0.4967(3) 0.0419(19) Uiso 0.35 1 d P C 1
C1G C 0.8037(19) 0.9660(11) 0.5977(8) 0.026(4) Uiso 0.35 1 d P C 1
H1G1 H 0.8194 0.9205 0.6173 0.040 Uiso 0.35 1 calc PR C 1
H1G2 H 0.7253 0.9840 0.6052 0.040 Uiso 0.35 1 calc PR C 1
H1G3 H 0.8792 1.0114 0.6114 0.040 Uiso 0.35 1 calc PR C 1
S2G S 0.7426(19) 0.9114(10) 0.5619(7) 0.122(4) Uiso 0.45 1 d P A 2
C2G C 0.756(2) 1.0268(12) 0.5031(8) 0.030(4) Uiso 0.35 1 d P C 1
H2G1 H 0.7415 1.0265 0.4623 0.045 Uiso 0.35 1 calc PR C 1
H2G2 H 0.8340 1.0679 0.5231 0.045 Uiso 0.35 1 calc PR C 1
H2G3 H 0.6798 1.0400 0.5159 0.045 Uiso 0.35 1 calc PR C 1
S1I S 0.7032(3) 0.82370(16) 0.71802(11) 0.0240(8) Uiso 0.598(6) 1 d P D 1
O1I O 0.7259(5) 0.7922(3) 0.6637(2) 0.0426(13) Uiso 0.598(6) 1 d P D 1
C1I C 0.8537(13) 0.8871(8) 0.7533(6) 0.036(3) Uiso 0.598(6) 1 d P D 1
H1I1 H 0.9205 0.8538 0.7607 0.054 Uiso 0.598(6) 1 calc PR D 1
H1I2 H 0.8457 0.9166 0.7892 0.054 Uiso 0.598(6) 1 calc PR D 1
H1I3 H 0.8791 0.9263 0.7298 0.054 Uiso 0.598(6) 1 calc PR D 1
S2I S 0.7559(4) 0.8708(2) 0.70895(15) 0.0222(12) Uiso 0.402(6) 1 d P D 2
O2I O 0.7259(5) 0.7922(3) 0.6637(2) 0.0426(13) Uiso 0.402(6) 1 d P D 2
C2I C 0.6060(12) 0.9014(8) 0.7109(5) 0.036(3) Uiso 0.598(6) 1 d P D 1
H2I1 H 0.5154 0.8759 0.6914 0.054 Uiso 0.598(6) 1 calc PR D 1
H2I2 H 0.6416 0.9400 0.6890 0.054 Uiso 0.598(6) 1 calc PR D 1
H2I3 H 0.6082 0.9306 0.7485 0.054 Uiso 0.598(6) 1 calc PR D 1
C3I C 0.8713(17) 0.8669(11) 0.7747(8) 0.030(4) Uiso 0.402(6) 1 d P D 2
H3I1 H 0.9599 0.8724 0.7686 0.045 Uiso 0.402(6) 1 calc PR D 2
H3I2 H 0.8470 0.8146 0.7866 0.045 Uiso 0.402(6) 1 calc PR D 2
H3I3 H 0.8690 0.9117 0.8042 0.045 Uiso 0.402(6) 1 calc PR D 2
C4I C 0.6081(17) 0.8607(11) 0.7327(7) 0.032(4) Uiso 0.402(6) 1 d P D 2
H4I1 H 0.5347 0.8617 0.7013 0.049 Uiso 0.402(6) 1 calc PR D 2
H4I2 H 0.6158 0.9060 0.7635 0.049 Uiso 0.402(6) 1 calc PR D 2
H4I3 H 0.5928 0.8088 0.7463 0.049 Uiso 0.402(6) 1 calc PR D 2
S1K S 0.1932(3) 0.31859(16) 0.22484(11) 0.0118(5) Uiso 0.50 1 d PD E 1
C1K C 0.3444(12) 0.3825(9) 0.2564(6) 0.020(4) Uiso 0.50 1 d PD E 1
H1K1 H 0.4106 0.3494 0.2659 0.029 Uiso 0.50 1 calc PR E 1
H1K2 H 0.3383 0.4166 0.2910 0.029 Uiso 0.50 1 calc PR E 1
H1K3 H 0.3692 0.4175 0.2302 0.029 Uiso 0.50 1 calc PR E 1
S2K S 0.2708(4) 0.3790(2) 0.19938(15) 0.0202(7) Uiso 0.40 1 d P F 2
O2K O 0.2638(12) 0.2983(6) 0.1627(4) 0.022(2) Uiso 0.40 1 d P F 2
C2K C 0.1034(14) 0.3948(9) 0.2163(6) 0.034(5) Uiso 0.50 1 d PD E 1
H2K1 H 0.0120 0.3701 0.1976 0.050 Uiso 0.50 1 calc PR E 1
H2K2 H 0.1397 0.4309 0.1930 0.050 Uiso 0.50 1 calc PR E 1
H2K3 H 0.1079 0.4265 0.2534 0.050 Uiso 0.50 1 calc PR E 1
C3K C 0.3751(17) 0.3748(9) 0.2656(6) 0.009(3) Uiso 0.40 1 d P F 2
H3K1 H 0.4647 0.3766 0.2614 0.014 Uiso 0.40 1 calc PR F 2
H3K2 H 0.3443 0.3240 0.2781 0.014 Uiso 0.40 1 calc PR F 2
H3K3 H 0.3734 0.4215 0.2938 0.014 Uiso 0.40 1 calc PR F 2
C4G C 0.837(2) 1.0164(14) 0.5562(10) 0.062(6) Uiso 0.45 1 d P A 2
H4G1 H 0.9145 1.0093 0.5421 0.094 Uiso 0.45 1 calc PR A 2
H4G2 H 0.8645 1.0514 0.5936 0.094 Uiso 0.45 1 calc PR A 2
H4G3 H 0.7804 1.0419 0.5301 0.094 Uiso 0.45 1 calc PR A 2
C4K C 0.122(2) 0.3715(13) 0.2241(8) 0.033(4) Uiso 0.40 1 d P F 2
H4K1 H 0.0489 0.3737 0.1931 0.050 Uiso 0.40 1 calc PR F 2
H4K2 H 0.1322 0.4170 0.2551 0.050 Uiso 0.40 1 calc PR F 2
H4K3 H 0.1048 0.3197 0.2376 0.050 Uiso 0.40 1 calc PR F 2
S2J S -0.2730(4) 0.5728(2) -0.02944(19) 0.0286(10) Uiso 0.50 1 d PD G 2
S1J S -0.2598(4) 0.57949(19) -0.05044(17) 0.0290(8) Uani 0.50 1 d PD H 1
O1J O -0.2030(11) 0.6245(6) 0.0078(4) 0.044(3) Uiso 0.50 1 d PD H 1
C1J C -0.3472(17) 0.4867(9) -0.0363(8) 0.089(9) Uani 0.50 1 d PD H 1
H1J1 H -0.4274 0.4969 -0.0257 0.133 Uiso 0.50 1 calc PR H 1
H1J2 H -0.2919 0.4684 -0.0053 0.133 Uiso 0.50 1 calc PR H 1
H1J3 H -0.3700 0.4444 -0.0703 0.133 Uiso 0.50 1 calc PR H 1
C3J C -0.2226(19) 0.4822(8) -0.0122(7) 0.061(5) Uiso 0.50 1 d PD G 2
H3J1 H -0.2223 0.4797 0.0274 0.092 Uiso 0.50 1 calc PR G 2
H3J2 H -0.1344 0.4823 -0.0177 0.092 Uiso 0.50 1 calc PR G 2
H3J3 H -0.2835 0.4346 -0.0366 0.092 Uiso 0.50 1 calc PR G 2
O2J O -0.1428(11) 0.6315(7) -0.0061(5) 0.054(3) Uiso 0.50 1 d PD G 2
C2J C -0.1268(19) 0.5336(14) -0.0626(12) 0.137(16) Uani 0.50 1 d PD H 1
H2J1 H -0.0618 0.5737 -0.0724 0.206 Uiso 0.50 1 calc PR H 1
H2J2 H -0.1593 0.4869 -0.0938 0.206 Uiso 0.50 1 calc PR H 1
H2J3 H -0.0864 0.5148 -0.0284 0.206 Uiso 0.50 1 calc PR H 1
C4J C -0.2720(16) 0.5493(9) -0.1017(4) 0.049(4) Uiso 0.50 1 d PD G 2
H4J1 H -0.2978 0.5933 -0.1209 0.074 Uiso 0.50 1 calc PR G 2
H4J2 H -0.3339 0.4980 -0.1192 0.074 Uiso 0.50 1 calc PR G 2
H4J3 H -0.1839 0.5435 -0.1049 0.074 Uiso 0.50 1 calc PR G 2
S1L S 0.7414(3) 0.53378(18) 0.15190(15) 0.0200(7) Uiso 0.50 1 d P I 1
S2L S 0.7197(3) 0.52992(17) 0.16851(14) 0.0152(6) Uiso 0.50 1 d P J 2
C1L C 0.7516(16) 0.4720(10) 0.2062(7) 0.043(4) Uiso 0.50 1 d P I 1
H1L1 H 0.7014 0.4898 0.2330 0.064 Uiso 0.50 1 calc PR I 1
H1L2 H 0.8433 0.4778 0.2261 0.064 Uiso 0.50 1 calc PR I 1
H1L3 H 0.7155 0.4147 0.1889 0.064 Uiso 0.50 1 calc PR I 1
C2L C 0.8365(14) 0.4872(9) 0.1132(6) 0.033(3) Uiso 0.50 1 d P I 1
H2L1 H 0.8421 0.5136 0.0805 0.050 Uiso 0.50 1 calc PR I 1
H2L2 H 0.7964 0.4292 0.1002 0.050 Uiso 0.50 1 calc PR I 1
H2L3 H 0.9245 0.4924 0.1371 0.050 Uiso 0.50 1 calc PR I 1
C3L C 0.5883(15) 0.4769(9) 0.1879(6) 0.036(3) Uiso 0.50 1 d P J 2
H3L1 H 0.5207 0.5099 0.1877 0.054 Uiso 0.50 1 calc PR J 2
H3L2 H 0.6174 0.4652 0.2260 0.054 Uiso 0.50 1 calc PR J 2
H3L3 H 0.5522 0.4255 0.1612 0.054 Uiso 0.50 1 calc PR J 2
C4L C 0.8271(16) 0.4576(10) 0.1715(7) 0.040(3) Uiso 0.50 1 d P J 2
H4L1 H 0.9073 0.4806 0.1612 0.059 Uiso 0.50 1 calc PR J 2
H4L2 H 0.7831 0.4070 0.1451 0.059 Uiso 0.50 1 calc PR J 2
H4L3 H 0.8491 0.4460 0.2100 0.059 Uiso 0.50 1 calc PR J 2
O1L O 0.5926(13) 0.5040(8) 0.1186(5) 0.058(3) Uiso 0.50 1 d P I 1
O2L O 0.6796(12) 0.5312(7) 0.1077(5) 0.047(3) Uiso 0.50 1 d P J 2
S3K S 0.155(3) 0.3038(17) 0.2387(12) 0.071(7) Uiso 0.10 1 d PD K 3
O1K O 0.1977(10) 0.2871(5) 0.1652(3) 0.0186(17) Uiso 0.50 1 d PD E 1
O3K O 0.152(6) 0.271(3) 0.1788(16) 0.07(2) Uiso 0.10 1 d PD K 3
C5G C 0.764(3) 1.0278(11) 0.5471(12) 0.024(6) Uiso 0.20 1 d PD L 3
H5G1 H 0.8433 1.0437 0.5340 0.036 Uiso 0.20 1 calc PR L 3
H5G2 H 0.7669 1.0655 0.5816 0.036 Uiso 0.20 1 calc PR L 3
H5G3 H 0.6870 1.0298 0.5178 0.036 Uiso 0.20 1 calc PR L 3
O3G O 0.715(2) 0.8761(9) 0.5039(6) 0.007(4) Uiso 0.20 1 d PD L 3
S3G S 0.754(2) 0.9213(11) 0.5624(7) 0.050 Uiso 0.20 1 d PD L 3
C6G C 0.593(4) 0.922(2) 0.575(2) 0.37(14) Uiso 0.20 1 d PD L 3
H6G1 H 0.5614 0.8714 0.5871 0.549 Uiso 0.20 1 calc PR L 3
H6G2 H 0.5328 0.9264 0.5396 0.549 Uiso 0.20 1 calc PR L 3
H6G3 H 0.5977 0.9689 0.6040 0.549 Uiso 0.20 1 calc PR L 3
C5K C 0.088(5) 0.393(3) 0.226(2) 0.010 Uiso 0.10 1 d PD K 3
H5K1 H -0.0077 0.3775 0.2126 0.015 Uiso 0.10 1 calc PR K 3
H5K2 H 0.1250 0.4181 0.1983 0.015 Uiso 0.10 1 calc PR K 3
H5K3 H 0.1093 0.4326 0.2619 0.015 Uiso 0.10 1 calc PR K 3
C6K C 0.320(3) 0.362(4) 0.259(3) 0.03(2) Uiso 0.10 1 d PD K 3
H6K1 H 0.3809 0.3264 0.2703 0.050 Uiso 0.10 1 calc PR K 3
H6K2 H 0.3282 0.4059 0.2914 0.050 Uiso 0.10 1 calc PR K 3
H6K3 H 0.3408 0.3864 0.2275 0.050 Uiso 0.10 1 calc PR K 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
C1 O1 H1 109.5 . .
O1 C1 C2 121.6(5) . .
O1 C1 C6 118.0(5) . .
C2 C1 C6 120.4(5) . .
S2G C3G H3G1 109.5 . .
S2G C3G H3G2 109.5 . .
H3G1 C3G H3G2 109.5 . .
S2G C3G H3G3 109.5 . .
H3G1 C3G H3G3 109.5 . .
H3G2 C3G H3G3 109.5 . .
C3 O2 H2 109.5 . .
C1 C2 C3 121.6(5) . .
C1 C2 H6 119.2 . .
C3 C2 H6 119.2 . .
C8 O3 H3 109.5 . .
O2 C3 C2 122.3(5) . .
O2 C3 C4 117.7(5) . .
C2 C3 C4 119.9(5) . .
C10 O4 H4 109.5 . .
C5 C4 C3 117.3(5) . .
C5 C4 C7 123.2(5) . .
C3 C4 C7 119.4(5) . .
C18 O5 C21 116.4(5) . .
C4 C5 C6 124.4(5) . .
C4 C5 H5 117.8 . .
C6 C5 H5 117.8 . .
C25 O6 C28 116.9(5) . .
C5 C6 C1 116.3(5) . .
C5 C6 C14 122.8(5) . 2_666
C1 C6 C14 120.8(5) . 2_666
C29 O7 H7 109.5 . .
C11 C7 C4 111.7(4) . .
C11 C7 C15 110.1(5) . .
C4 C7 C15 112.8(5) . .
C11 C7 H11 107.3 . .
C4 C7 H11 107.3 . .
C15 C7 H11 107.3 . .
C31 O8 H8 109.5 . .
O3 C8 C13 117.9(5) . .
O3 C8 C9 121.5(5) . .
C13 C8 C9 120.6(5) . .
C36 O9 H9 109.5 . .
C10 C9 C8 119.7(5) . .
C10 C9 H13 120.2 . .
C8 C9 H13 120.2 . .
C38 O10 H10 109.5 . .
O4 C10 C9 121.2(5) . .
O4 C10 C11 117.5(5) . .
C9 C10 C11 121.3(5) . .
C46 O11 C49 116.0(6) . .
C12 C11 C10 116.9(5) . .
C12 C11 C7 121.6(5) . .
C10 C11 C7 121.5(5) . .
C53 O12 C56 116.4(6) . .
C13 C12 C11 123.6(5) . .
C13 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C8 C13 C12 117.8(5) . .
C8 C13 C14 122.0(5) . .
C12 C13 C14 120.0(5) . .
C6 C14 C13 113.3(4) 2_666 .
C6 C14 C22 111.7(4) 2_666 .
C13 C14 C22 110.0(4) . .
C6 C14 H14 107.2 2_666 .
C13 C14 H14 107.2 . .
C22 C14 H14 107.2 . .
C20 C15 C16 119.4(6) . .
C20 C15 C7 121.5(5) . .
C16 C15 C7 119.0(6) . .
C15 C16 C17 120.2(6) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 119.7(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 O5 124.6(5) . .
C17 C18 C19 119.8(6) . .
O5 C18 C19 115.6(6) . .
C20 C19 C18 119.2(6) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C15 C20 C19 121.6(5) . .
C15 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 117.6(5) . .
C23 C22 C14 119.9(5) . .
C27 C22 C14 122.4(5) . .
C24 C23 C22 121.8(5) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 119.5(5) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
O6 C25 C24 124.6(5) . .
O6 C25 C26 116.2(5) . .
C24 C25 C26 119.2(5) . .
C27 C26 C25 120.4(6) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C22 121.5(6) . .
C26 C27 H27 119.3 . .
C22 C27 H27 119.3 . .
O6 C28 H28A 109.5 . .
O6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O7 C29 C34 119.1(5) . .
O7 C29 C30 119.8(6) . .
C34 C29 C30 121.1(6) . .
C31 C30 C29 118.6(6) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
O8 C31 C32 117.8(6) . .
O8 C31 C30 120.4(6) . .
C32 C31 C30 121.8(5) . .
C31 C32 C33 117.1(6) . .
C31 C32 C35 120.4(5) . .
C33 C32 C35 122.4(5) . .
C34 C33 C32 123.4(5) . .
C34 C33 H33 118.3 . .
C32 C33 H33 118.3 . .
C33 C34 C29 117.9(5) . .
C33 C34 C42 121.2(5) . 2_775
C29 C34 C42 120.9(5) . 2_775
C43 C35 C39 112.3(5) . .
C43 C35 C32 113.5(5) . .
C39 C35 C32 110.5(5) . .
C43 C35 H35 106.7 . .
C39 C35 H35 106.7 . .
C32 C35 H35 106.7 . .
O9 C36 C37 122.4(5) . .
O9 C36 C41 117.4(5) . .
C37 C36 C41 120.2(5) . .
C38 C37 C36 121.0(5) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
O10 C38 C37 122.5(5) . .
O10 C38 C39 117.5(5) . .
C37 C38 C39 120.0(6) . .
C40 C39 C38 117.6(5) . .
C40 C39 C35 121.4(5) . .
C38 C39 C35 121.0(5) . .
C41 C40 C39 124.1(5) . .
C41 C40 H40 118.0 . .
C39 C40 H40 118.0 . .
C40 C41 C36 117.2(5) . .
C40 C41 C42 122.1(5) . .
C36 C41 C42 120.6(5) . .
C50 C42 C41 110.9(5) . .
C50 C42 C34 111.9(5) . 2_775
C41 C42 C34 110.5(5) . 2_775
C50 C42 H42 107.8 . .
C41 C42 H42 107.8 . .
C34 C42 H42 107.8 2_775 .
C44 C43 C48 115.7(6) . .
C44 C43 C35 122.6(5) . .
C48 C43 C35 121.6(6) . .
C43 C44 C45 123.7(6) . .
C43 C44 H44 118.2 . .
C45 C44 H44 118.2 . .
C46 C45 C44 118.8(7) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C47 C46 O11 116.1(6) . .
C47 C46 C45 119.8(6) . .
O11 C46 C45 124.2(7) . .
C46 C47 C48 121.2(6) . .
C46 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
C47 C48 C43 120.8(7) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
O11 C49 H49A 109.5 . .
O11 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O11 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C55 117.4(6) . .
C51 C50 C42 120.5(5) . .
C55 C50 C42 122.0(6) . .
C50 C51 C52 122.5(6) . .
C50 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C53 C52 C51 118.3(6) . .
C53 C52 H52 120.8 . .
C51 C52 H52 120.8 . .
C54 C53 O12 115.4(6) . .
C54 C53 C52 120.8(6) . .
O12 C53 C52 123.8(7) . .
C53 C54 C55 119.8(6) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C50 121.2(6) . .
C54 C55 H55 119.4 . .
C50 C55 H55 119.4 . .
O12 C56 H56A 109.5 . .
O12 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O12 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O1B S1B C2B 106.3(3) . .
O1B S1B C1B 105.9(3) . .
C2B S1B C1B 98.3(3) . .
S1B C1B H1B1 109.5 . .
S1B C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
S1B C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
S1B C2B H2B1 109.5 . .
S1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
S1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
O1C S1C C1C 107.3(7) . .
O1C S1C C2C 112.9(7) . .
C1C S1C C2C 97.8(8) . .
S1C C1C H1C1 109.5 . .
S1C C1C H1C2 109.5 . .
H1C1 C1C H1C2 109.5 . .
S1C C1C H1C3 109.5 . .
H1C1 C1C H1C3 109.5 . .
H1C2 C1C H1C3 109.5 . .
C3C S2C C4C 98.2(7) . .
S1C C2C H2C1 109.5 . .
S1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
S1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
S2C C3C H3C1 109.5 . .
S2C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
S2C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
S2C C4C H4C1 109.5 . .
S2C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
S2C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
O1D S1D C2D 106.3(4) . .
O1D S1D C1D 106.1(3) . .
C2D S1D C1D 98.6(4) . .
S1D C1D H1D1 109.5 . .
S1D C1D H1D2 109.5 . .
H1D1 C1D H1D2 109.5 . .
S1D C1D H1D3 109.5 . .
H1D1 C1D H1D3 109.5 . .
H1D2 C1D H1D3 109.5 . .
S1D C2D H2D1 109.5 . .
S1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
S1D C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
O1E S1E C2E 106.5(3) . .
O1E S1E C1E 105.8(3) . .
C2E S1E C1E 98.3(4) . .
S1E C1E H1E1 109.5 . .
S1E C1E H1E2 109.5 . .
H1E1 C1E H1E2 109.5 . .
S1E C1E H1E3 109.5 . .
H1E1 C1E H1E3 109.5 . .
H1E2 C1E H1E3 109.5 . .
S1E C2E H2E1 109.5 . .
S1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
S1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
O1F S1F C1F 105.9(3) . .
O1F S1F C2F 106.0(5) . .
C1F S1F C2F 97.7(4) . .
S1F C1F H1F1 109.5 . .
S1F C1F H1F2 109.5 . .
H1F1 C1F H1F2 109.5 . .
S1F C1F H1F3 109.5 . .
H1F1 C1F H1F3 109.5 . .
H1F2 C1F H1F3 109.5 . .
S1F C2F H2F1 109.5 . .
S1F C2F H2F2 109.5 . .
H2F1 C2F H2F2 109.5 . .
S1F C2F H2F3 109.5 . .
H2F1 C2F H2F3 109.5 . .
H2F2 C2F H2F3 109.5 . .
C2G S1G C1G 92.0(9) . .
S1G C1G H1G1 109.5 . .
S1G C1G H1G2 109.5 . .
H1G1 C1G H1G2 109.5 . .
S1G C1G H1G3 109.5 . .
H1G1 C1G H1G3 109.5 . .
H1G2 C1G H1G3 109.5 . .
O2G S2G C3G 99.6(12) . .
O2G S2G C4G 106.9(12) . .
C3G S2G C4G 94.7(13) . .
S1G C2G H2G1 109.5 . .
S1G C2G H2G2 109.5 . .
H2G1 C2G H2G2 109.5 . .
S1G C2G H2G3 109.5 . .
H2G1 C2G H2G3 109.5 . .
H2G2 C2G H2G3 109.5 . .
O1I S1I C1I 103.0(5) . .
O1I S1I C2I 110.4(5) . .
C1I S1I C2I 98.3(6) . .
S1I C1I H1I1 109.5 . .
S1I C1I H1I2 109.5 . .
H1I1 C1I H1I2 109.5 . .
S1I C1I H1I3 109.5 . .
H1I1 C1I H1I3 109.5 . .
H1I2 C1I H1I3 109.5 . .
C4I S2I C3I 99.4(8) . .
S1I C2I H2I1 109.5 . .
S1I C2I H2I2 109.5 . .
H2I1 C2I H2I2 109.5 . .
S1I C2I H2I3 109.5 . .
H2I1 C2I H2I3 109.5 . .
H2I2 C2I H2I3 109.5 . .
S2I C3I H3I1 109.5 . .
S2I C3I H3I2 109.5 . .
H3I1 C3I H3I2 109.5 . .
S2I C3I H3I3 109.5 . .
H3I1 C3I H3I3 109.5 . .
H3I2 C3I H3I3 109.5 . .
S2I C4I H4I1 109.5 . .
S2I C4I H4I2 109.5 . .
H4I1 C4I H4I2 109.5 . .
S2I C4I H4I3 109.5 . .
H4I1 C4I H4I3 109.5 . .
H4I2 C4I H4I3 109.5 . .
O1K S1K C2K 102.6(5) . .
O1K S1K C1K 106.3(6) . .
C2K S1K C1K 97.0(6) . .
S1K C1K H1K1 109.5 . .
S1K C1K H1K2 109.5 . .
H1K1 C1K H1K2 109.5 . .
S1K C1K H1K3 109.5 . .
H1K1 C1K H1K3 109.5 . .
H1K2 C1K H1K3 109.5 . .
O2K S2K C3K 104.6(6) . .
O2K S2K C4K 107.3(8) . .
C3K S2K C4K 95.7(8) . .
S1K C2K H2K1 109.5 . .
S1K C2K H2K2 109.5 . .
H2K1 C2K H2K2 109.5 . .
S1K C2K H2K3 109.5 . .
H2K1 C2K H2K3 109.5 . .
H2K2 C2K H2K3 109.5 . .
S2K C3K H3K1 109.5 . .
S2K C3K H3K2 109.5 . .
H3K1 C3K H3K2 109.5 . .
S2K C3K H3K3 109.5 . .
H3K1 C3K H3K3 109.5 . .
H3K2 C3K H3K3 109.5 . .
S2G C4G H4G1 109.5 . .
S2G C4G H4G2 109.5 . .
H4G1 C4G H4G2 109.5 . .
S2G C4G H4G3 109.5 . .
H4G1 C4G H4G3 109.5 . .
H4G2 C4G H4G3 109.5 . .
S2K C4K H4K1 109.5 . .
S2K C4K H4K2 109.5 . .
H4K1 C4K H4K2 109.5 . .
S2K C4K H4K3 109.5 . .
H4K1 C4K H4K3 109.5 . .
H4K2 C4K H4K3 109.5 . .
O2J S2J C4J 101.1(6) . .
O2J S2J C3J 98.3(7) . .
C4J S2J C3J 94.6(6) . .
O1J S1J C2J 100.2(8) . .
O1J S1J C1J 100.2(7) . .
C2J S1J C1J 92.9(7) . .
S1J C1J H1J1 109.5 . .
S1J C1J H1J2 109.5 . .
H1J1 C1J H1J2 109.5 . .
S1J C1J H1J3 109.5 . .
H1J1 C1J H1J3 109.5 . .
H1J2 C1J H1J3 109.5 . .
S2J C3J H3J1 109.5 . .
S2J C3J H3J2 109.5 . .
H3J1 C3J H3J2 109.5 . .
S2J C3J H3J3 109.5 . .
H3J1 C3J H3J3 109.5 . .
H3J2 C3J H3J3 109.5 . .
S1J C2J H2J1 109.5 . .
S1J C2J H2J2 109.5 . .
H2J1 C2J H2J2 109.5 . .
S1J C2J H2J3 109.5 . .
H2J1 C2J H2J3 109.5 . .
H2J2 C2J H2J3 109.5 . .
S2J C4J H4J1 109.5 . .
S2J C4J H4J2 109.5 . .
H4J1 C4J H4J2 109.5 . .
S2J C4J H4J3 109.5 . .
H4J1 C4J H4J3 109.5 . .
H4J2 C4J H4J3 109.5 . .
O1L S1L C2L 108.0(7) . .
O1L S1L C1L 101.3(7) . .
C2L S1L C1L 97.6(7) . .
O2L S2L C3L 107.9(7) . .
O2L S2L C4L 103.0(7) . .
C3L S2L C4L 101.0(7) . .
S1L C1L H1L1 109.5 . .
S1L C1L H1L2 109.5 . .
H1L1 C1L H1L2 109.5 . .
S1L C1L H1L3 109.5 . .
H1L1 C1L H1L3 109.5 . .
H1L2 C1L H1L3 109.5 . .
S1L C2L H2L1 109.5 . .
S1L C2L H2L2 109.5 . .
H2L1 C2L H2L2 109.5 . .
S1L C2L H2L3 109.5 . .
H2L1 C2L H2L3 109.5 . .
H2L2 C2L H2L3 109.5 . .
S2L C3L H3L1 109.5 . .
S2L C3L H3L2 109.5 . .
H3L1 C3L H3L2 109.5 . .
S2L C3L H3L3 109.5 . .
H3L1 C3L H3L3 109.5 . .
H3L2 C3L H3L3 109.5 . .
S2L C4L H4L1 109.5 . .
S2L C4L H4L2 109.5 . .
H4L1 C4L H4L2 109.5 . .
S2L C4L H4L3 109.5 . .
H4L1 C4L H4L3 109.5 . .
H4L2 C4L H4L3 109.5 . .
O3K S3K C6K 98.0(12) . .
O3K S3K C5K 98.2(15) . .
C6K S3K C5K 92.1(10) . .
S3G C5G H5G1 109.5 . .
S3G C5G H5G2 109.5 . .
H5G1 C5G H5G2 109.5 . .
S3G C5G H5G3 109.5 . .
H5G1 C5G H5G3 109.5 . .
H5G2 C5G H5G3 109.5 . .
O3G S3G C6G 99.0(13) . .
O3G S3G C5G 98.9(11) . .
C6G S3G C5G 89.9(10) . .
S3G C6G H6G1 109.5 . .
S3G C6G H6G2 109.5 . .
H6G1 C6G H6G2 109.5 . .
S3G C6G H6G3 109.5 . .
H6G1 C6G H6G3 109.5 . .
H6G2 C6G H6G3 109.5 . .
S3K C5K H5K1 109.5 . .
S3K C5K H5K2 109.5 . .
H5K1 C5K H5K2 109.5 . .
S3K C5K H5K3 109.5 . .
H5K1 C5K H5K3 109.5 . .
H5K2 C5K H5K3 109.5 . .
S3K C6K H6K1 109.5 . .
S3K C6K H6K2 109.5 . .
H6K1 C6K H6K2 109.5 . .
S3K C6K H6K3 109.5 . .
H6K1 C6K H6K3 109.5 . .
H6K2 C6K H6K3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.368(6) .
O1 H1 0.8400 .
C1 C2 1.377(8) .
C1 C6 1.407(8) .
O2G S2G 1.662(19) .
C3G S2G 1.76(3) .
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
O2 C3 1.371(7) .
O2 H2 0.8400 .
C2 C3 1.382(8) .
C2 H6 0.9500 .
O3 C8 1.365(7) .
O3 H3 0.8400 .
C3 C4 1.407(8) .
O4 C10 1.371(7) .
O4 H4 0.8400 .
C4 C5 1.374(8) .
C4 C7 1.534(7) .
O5 C18 1.371(7) .
O5 C21 1.444(7) .
C5 C6 1.404(7) .
C5 H5 0.9500 .
O6 C25 1.371(7) .
O6 C28 1.413(8) .
C6 C14 1.510(8) 2_666
O7 C29 1.371(8) .
O7 H7 0.8400 .
C7 C11 1.513(8) .
C7 C15 1.553(8) .
C7 H11 1.0000 .
O8 C31 1.367(7) .
O8 H8 0.8400 .
C8 C13 1.391(8) .
C8 C9 1.396(8) .
O9 C36 1.369(7) .
O9 H9 0.8400 .
C9 C10 1.395(8) .
C9 H13 0.9500 .
O10 C38 1.359(8) .
O10 H10 0.8400 .
C10 C11 1.396(8) .
O11 C46 1.385(8) .
O11 C49 1.414(10) .
C11 C12 1.393(8) .
O12 C53 1.383(8) .
O12 C56 1.429(11) .
C12 C13 1.392(8) .
C12 H12 0.9500 .
C13 C14 1.521(7) .
C14 C6 1.510(8) 2_666
C14 C22 1.545(8) .
C14 H14 1.0000 .
C15 C20 1.354(9) .
C15 C16 1.391(8) .
C16 C17 1.398(8) .
C16 H16 0.9500 .
C17 C18 1.370(9) .
C17 H17 0.9500 .
C18 C19 1.403(8) .
C19 C20 1.384(9) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.393(8) .
C22 C27 1.395(8) .
C23 C24 1.385(8) .
C23 H23 0.9500 .
C24 C25 1.393(8) .
C24 H24 0.9500 .
C25 C26 1.396(8) .
C26 C27 1.368(9) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.389(9) .
C29 C30 1.411(9) .
C30 C31 1.399(9) .
C30 H30 0.9500 .
C31 C32 1.386(9) .
C32 C33 1.405(8) .
C32 C35 1.532(8) .
C33 C34 1.383(8) .
C33 H33 0.9500 .
C34 C42 1.550(7) 2_775
C35 C43 1.507(8) .
C35 C39 1.523(8) .
C35 H35 1.0000 .
C36 C37 1.383(8) .
C36 C41 1.413(8) .
C37 C38 1.382(9) .
C37 H37 0.9500 .
C38 C39 1.407(8) .
C39 C40 1.380(8) .
C40 C41 1.377(9) .
C40 H40 0.9500 .
C41 C42 1.526(8) .
C42 C50 1.520(8) .
C42 C34 1.550(7) 2_775
C42 H42 1.0000 .
C43 C44 1.374(9) .
C43 C48 1.436(8) .
C44 C45 1.401(9) .
C44 H44 0.9500 .
C45 C46 1.392(9) .
C45 H45 0.9500 .
C46 C47 1.366(11) .
C47 C48 1.391(10) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.378(9) .
C50 C55 1.395(9) .
C51 C52 1.400(9) .
C51 H51 0.9500 .
C52 C53 1.385(10) .
C52 H52 0.9500 .
C53 C54 1.372(11) .
C54 C55 1.393(9) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
S1B O1B 1.516(5) .
S1B C2B 1.774(7) .
S1B C1B 1.778(6) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
S1C O1C 1.236(9) .
S1C C1C 1.751(16) .
S1C C2C 1.886(17) .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
S2C C3C 1.777(17) .
S2C C4C 1.791(14) .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
C4C H4C1 0.9800 .
C4C H4C2 0.9800 .
C4C H4C3 0.9800 .
S1D O1D 1.508(5) .
S1D C2D 1.782(8) .
S1D C1D 1.786(7) .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
S1E O1E 1.519(4) .
S1E C2E 1.775(6) .
S1E C1E 1.777(7) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
S1F O1F 1.511(5) .
S1F C1F 1.768(8) .
S1F C2F 1.790(8) .
C1F H1F1 0.9800 .
C1F H1F2 0.9800 .
C1F H1F3 0.9800 .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
S1G C2G 1.744(19) .
S1G C1G 1.944(19) .
C1G H1G1 0.9800 .
C1G H1G2 0.9800 .
C1G H1G3 0.9800 .
S2G C4G 1.93(3) .
C2G H2G1 0.9800 .
C2G H2G2 0.9800 .
C2G H2G3 0.9800 .
S1I O1I 1.455(6) .
S1I C1I 1.752(13) .
S1I C2I 1.805(13) .
C1I H1I1 0.9800 .
C1I H1I2 0.9800 .
C1I H1I3 0.9800 .
S2I C4I 1.786(18) .
S2I C3I 1.831(19) .
C2I H2I1 0.9800 .
C2I H2I2 0.9800 .
C2I H2I3 0.9800 .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
C4I H4I1 0.9800 .
C4I H4I2 0.9800 .
C4I H4I3 0.9800 .
S1K O1K 1.503(8) .
S1K C2K 1.735(11) .
S1K C1K 1.743(12) .
C1K H1K1 0.9800 .
C1K H1K2 0.9800 .
C1K H1K3 0.9800 .
S2K O2K 1.508(11) .
S2K C3K 1.785(17) .
S2K C4K 1.81(2) .
C2K H2K1 0.9800 .
C2K H2K2 0.9800 .
C2K H2K3 0.9800 .
C3K H3K1 0.9800 .
C3K H3K2 0.9800 .
C3K H3K3 0.9800 .
C4G H4G1 0.9800 .
C4G H4G2 0.9800 .
C4G H4G3 0.9800 .
C4K H4K1 0.9800 .
C4K H4K2 0.9800 .
C4K H4K3 0.9800 .
S2J O2J 1.514(10) .
S2J C4J 1.770(11) .
S2J C3J 1.777(12) .
S1J O1J 1.477(10) .
S1J C2J 1.783(14) .
S1J C1J 1.804(12) .
C1J H1J1 0.9800 .
C1J H1J2 0.9800 .
C1J H1J3 0.9800 .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
C2J H2J1 0.9800 .
C2J H2J2 0.9800 .
C2J H2J3 0.9800 .
C4J H4J1 0.9800 .
C4J H4J2 0.9800 .
C4J H4J3 0.9800 .
S1L O1L 1.587(14) .
S1L C2L 1.738(14) .
S1L C1L 1.800(16) .
S2L O2L 1.471(12) .
S2L C3L 1.729(15) .
S2L C4L 1.803(16) .
C1L H1L1 0.9800 .
C1L H1L2 0.9800 .
C1L H1L3 0.9800 .
C2L H2L1 0.9800 .
C2L H2L2 0.9800 .
C2L H2L3 0.9800 .
C3L H3L1 0.9800 .
C3L H3L2 0.9800 .
C3L H3L3 0.9800 .
C4L H4L1 0.9800 .
C4L H4L2 0.9800 .
C4L H4L3 0.9800 .
S3K O3K 1.50(2) .
S3K C6K 1.81(2) .
S3K C5K 1.81(2) .
C5G S3G 1.876(17) .
C5G H5G1 0.9800 .
C5G H5G2 0.9800 .
C5G H5G3 0.9800 .
O3G S3G 1.472(16) .
S3G C6G 1.80(2) .
C6G H6G1 0.9800 .
C6G H6G2 0.9800 .
C6G H6G3 0.9800 .
C5K H5K1 0.9800 .
C5K H5K2 0.9800 .
C5K H5K3 0.9800 .
C6K H6K1 0.9800 .
C6K H6K2 0.9800 .
C6K H6K3 0.9800 .
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 179.2(5) . .
C6 C1 C2 C3 -0.3(8) . .
C1 C2 C3 O2 -178.6(5) . .
C1 C2 C3 C4 1.0(8) . .
O2 C3 C4 C5 179.4(5) . .
C2 C3 C4 C5 -0.2(8) . .
O2 C3 C4 C7 -2.6(8) . .
C2 C3 C4 C7 177.8(5) . .
C3 C4 C5 C6 -1.3(8) . .
C7 C4 C5 C6 -179.2(5) . .
C4 C5 C6 C1 1.9(8) . .
C4 C5 C6 C14 178.3(5) . 2_666
O1 C1 C6 C5 179.4(4) . .
C2 C1 C6 C5 -1.0(7) . .
O1 C1 C6 C14 2.9(7) . 2_666
C2 C1 C6 C14 -177.5(5) . 2_666
C5 C4 C7 C11 114.1(6) . .
C3 C4 C7 C11 -63.8(7) . .
C5 C4 C7 C15 -10.6(7) . .
C3 C4 C7 C15 171.6(5) . .
O3 C8 C9 C10 -179.5(5) . .
C13 C8 C9 C10 -0.7(8) . .
C8 C9 C10 O4 -178.3(5) . .
C8 C9 C10 C11 -1.7(9) . .
O4 C10 C11 C12 179.3(5) . .
C9 C10 C11 C12 2.6(8) . .
O4 C10 C11 C7 -1.2(8) . .
C9 C10 C11 C7 -177.9(5) . .
C4 C7 C11 C12 -34.2(7) . .
C15 C7 C11 C12 91.9(6) . .
C4 C7 C11 C10 146.3(5) . .
C15 C7 C11 C10 -87.6(6) . .
C10 C11 C12 C13 -1.3(8) . .
C7 C11 C12 C13 179.2(5) . .
O3 C8 C13 C12 -179.2(5) . .
C9 C8 C13 C12 2.0(8) . .
O3 C8 C13 C14 -4.7(8) . .
C9 C8 C13 C14 176.4(5) . .
C11 C12 C13 C8 -1.0(8) . .
C11 C12 C13 C14 -175.5(5) . .
C8 C13 C14 C6 153.3(5) . 2_666
C12 C13 C14 C6 -32.4(7) . 2_666
C8 C13 C14 C22 -80.8(6) . .
C12 C13 C14 C22 93.5(6) . .
C11 C7 C15 C20 -52.6(7) . .
C4 C7 C15 C20 72.9(7) . .
C11 C7 C15 C16 131.1(6) . .
C4 C7 C15 C16 -103.4(6) . .
C20 C15 C16 C17 1.2(9) . .
C7 C15 C16 C17 177.5(5) . .
C15 C16 C17 C18 -1.1(9) . .
C16 C17 C18 O5 -179.6(6) . .
C16 C17 C18 C19 1.1(9) . .
C21 O5 C18 C17 -3.5(9) . .
C21 O5 C18 C19 175.8(6) . .
C17 C18 C19 C20 -1.1(9) . .
O5 C18 C19 C20 179.6(5) . .
C16 C15 C20 C19 -1.2(9) . .
C7 C15 C20 C19 -177.5(5) . .
C18 C19 C20 C15 1.1(9) . .
C6 C14 C22 C23 -76.4(6) 2_666 .
C13 C14 C22 C23 156.9(5) . .
C6 C14 C22 C27 99.5(6) 2_666 .
C13 C14 C22 C27 -27.2(7) . .
C27 C22 C23 C24 0.6(9) . .
C14 C22 C23 C24 176.7(5) . .
C22 C23 C24 C25 1.4(9) . .
C28 O6 C25 C24 -3.7(9) . .
C28 O6 C25 C26 176.3(6) . .
C23 C24 C25 O6 177.5(6) . .
C23 C24 C25 C26 -2.5(9) . .
O6 C25 C26 C27 -178.4(6) . .
C24 C25 C26 C27 1.6(10) . .
C25 C26 C27 C22 0.5(10) . .
C23 C22 C27 C26 -1.5(9) . .
C14 C22 C27 C26 -177.5(6) . .
O7 C29 C30 C31 -179.0(6) . .
C34 C29 C30 C31 1.5(11) . .
C29 C30 C31 O8 177.3(7) . .
C29 C30 C31 C32 -1.7(11) . .
O8 C31 C32 C33 -177.3(6) . .
C30 C31 C32 C33 1.8(10) . .
O8 C31 C32 C35 3.2(9) . .
C30 C31 C32 C35 -177.7(6) . .
C31 C32 C33 C34 -1.7(9) . .
C35 C32 C33 C34 177.8(5) . .
C32 C33 C34 C29 1.5(9) . .
C32 C33 C34 C42 -178.4(6) . 2_775
O7 C29 C34 C33 179.1(6) . .
C30 C29 C34 C33 -1.4(10) . .
O7 C29 C34 C42 -0.9(10) . 2_775
C30 C29 C34 C42 178.6(6) . 2_775
C31 C32 C35 C43 -169.9(6) . .
C33 C32 C35 C43 10.6(8) . .
C31 C32 C35 C39 63.0(7) . .
C33 C32 C35 C39 -116.5(6) . .
O9 C36 C37 C38 -176.5(6) . .
C41 C36 C37 C38 1.4(9) . .
C36 C37 C38 O10 -179.9(6) . .
C36 C37 C38 C39 -1.9(9) . .
O10 C38 C39 C40 179.5(5) . .
C37 C38 C39 C40 1.4(9) . .
O10 C38 C39 C35 -0.3(9) . .
C37 C38 C39 C35 -178.4(5) . .
C43 C35 C39 C40 -92.2(7) . .
C32 C35 C39 C40 35.6(7) . .
C43 C35 C39 C38 87.6(6) . .
C32 C35 C39 C38 -144.6(5) . .
C38 C39 C40 C41 -0.6(9) . .
C35 C39 C40 C41 179.2(5) . .
C39 C40 C41 C36 0.1(9) . .
C39 C40 C41 C42 175.1(5) . .
O9 C36 C41 C40 177.5(5) . .
C37 C36 C41 C40 -0.6(8) . .
O9 C36 C41 C42 2.5(8) . .
C37 C36 C41 C42 -175.6(5) . .
C40 C41 C42 C50 -91.7(6) . .
C36 C41 C42 C50 83.1(7) . .
C40 C41 C42 C34 33.0(8) . 2_775
C36 C41 C42 C34 -152.1(5) . 2_775
C39 C35 C43 C44 -129.7(6) . .
C32 C35 C43 C44 104.2(6) . .
C39 C35 C43 C48 51.0(7) . .
C32 C35 C43 C48 -75.2(7) . .
C48 C43 C44 C45 2.0(8) . .
C35 C43 C44 C45 -177.4(5) . .
C43 C44 C45 C46 -0.6(9) . .
C49 O11 C46 C47 -176.1(6) . .
C49 O11 C46 C45 3.7(10) . .
C44 C45 C46 C47 0.3(9) . .
C44 C45 C46 O11 -179.5(6) . .
O11 C46 C47 C48 178.2(6) . .
C45 C46 C47 C48 -1.6(10) . .
C46 C47 C48 C43 3.1(10) . .
C44 C43 C48 C47 -3.2(9) . .
C35 C43 C48 C47 176.2(6) . .
C41 C42 C50 C51 -159.3(5) . .
C34 C42 C50 C51 76.7(7) 2_775 .
C41 C42 C50 C55 25.1(7) . .
C34 C42 C50 C55 -98.8(6) 2_775 .
C55 C50 C51 C52 -3.0(8) . .
C42 C50 C51 C52 -178.7(5) . .
C50 C51 C52 C53 1.5(9) . .
C56 O12 C53 C54 -176.7(7) . .
C56 O12 C53 C52 2.7(10) . .
C51 C52 C53 C54 0.8(9) . .
C51 C52 C53 O12 -178.6(6) . .
O12 C53 C54 C55 178.1(6) . .
C52 C53 C54 C55 -1.4(10) . .
C53 C54 C55 C50 -0.2(9) . .
C51 C50 C55 C54 2.3(8) . .
C42 C50 C55 C54 178.0(5) . .
