#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:39:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180310 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/24/7152475.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_7152475
loop_
_publ_author_name
'Mercer, Darren J.'
'Yacoub, Joe'
'Zhu, Kelong'
'Loeb, Stephanie K.'
'Loeb, Stephen J.'
_publ_section_title
;
 [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks
 containing tetra-substituted dibenzo[24]crown-8 wheels.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6094
_journal_page_last               6104
_journal_paper_doi               10.1039/c2ob25200g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C104 H116 F12 N4 O26 S4'
_chemical_formula_weight         2194.25
_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                 106.7570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.729(3)
_cell_length_b                   16.8628(19)
_cell_length_c                   23.505(3)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.01
_cell_volume                     10524(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48517
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1201P)²+78.1659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2910
_refine_ls_wR_factor_ref         0.3206
_reflns_number_gt                5844
_reflns_number_total             8956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25200g.txt
_cod_data_source_block           jy1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7152475
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.22847(17) 0.5323(3) 0.83175(18) 0.0528(11) Uani 1 1 d . . .
O2 O 0.31081(16) 0.5020(3) 0.7479(2) 0.0568(12) Uani 1 1 d . . .
O3 O 0.13503(15) 0.4545(3) 0.56229(17) 0.0472(11) Uani 1 1 d . . .
O4 O 0.09079(17) 0.4378(4) 0.43319(19) 0.0701(15) Uani 1 1 d . . .
O5 O -0.02427(17) 0.4423(3) 0.62424(18) 0.0645(14) Uani 1 1 d . . .
O6 O 0.08444(15) 0.4617(3) 0.64135(17) 0.0475(11) Uani 1 1 d . . .
C23 C 0.1323(2) 0.4922(4) 0.6574(3) 0.0421(14) Uani 1 1 d . . .
C24 C 0.1541(2) 0.5281(4) 0.7118(3) 0.0459(15) Uani 1 1 d . . .
H24A H 0.1346 0.5351 0.7387 0.055 Uiso 1 1 calc R . .
C25 C 0.2042(2) 0.5543(4) 0.7280(3) 0.0476(16) Uani 1 1 d . . .
C26 C 0.2324(2) 0.5449(4) 0.6878(3) 0.0449(15) Uani 1 1 d . . .
C27 C 0.2095(2) 0.5129(4) 0.6322(3) 0.0447(15) Uani 1 1 d . . .
H27A H 0.2282 0.5089 0.6043 0.054 Uiso 1 1 calc R . .
C28 C 0.1591(2) 0.4862(4) 0.6161(2) 0.0401(14) Uani 1 1 d . . .
C29 C 0.2253(3) 0.5913(4) 0.7878(3) 0.0497(16) Uani 1 1 d . . .
H29A H 0.2591 0.6134 0.7915 0.060 Uiso 1 1 calc R . .
H29B H 0.2032 0.6351 0.7931 0.060 Uiso 1 1 calc R . .
C30 C 0.2456(3) 0.5651(4) 0.8897(3) 0.0531(17) Uani 1 1 d . . .
H30A H 0.2204 0.6032 0.8957 0.064 Uiso 1 1 calc R . .
H30B H 0.2775 0.5941 0.8941 0.064 Uiso 1 1 calc R . .
C31 C 0.2539(2) 0.5011(4) 0.9354(3) 0.0496(16) Uani 1 1 d . . .
C32 C 0.2865(3) 0.5147(5) 0.9919(3) 0.0596(19) Uani 1 1 d . . .
H32A H 0.3023 0.5649 1.0012 0.072 Uiso 1 1 calc R . .
C33 C 0.2958(3) 0.4561(6) 1.0342(3) 0.071(2) Uani 1 1 d . . .
H33A H 0.3185 0.4657 1.0724 0.085 Uiso 1 1 calc R . .
C34 C 0.2725(3) 0.3832(5) 1.0216(4) 0.071(2) Uani 1 1 d . . .
H34A H 0.2790 0.3426 1.0509 0.085 Uiso 1 1 calc R . .
C35 C 0.2404(3) 0.3701(5) 0.9673(3) 0.069(2) Uani 1 1 d . . .
H35A H 0.2246 0.3198 0.9583 0.082 Uiso 1 1 calc R . .
C36 C 0.2301(3) 0.4288(4) 0.9243(3) 0.0551(17) Uani 1 1 d . . .
H36A H 0.2063 0.4191 0.8868 0.066 Uiso 1 1 calc R . .
C37 C 0.2881(2) 0.5609(4) 0.7050(3) 0.0529(17) Uani 1 1 d . . .
H37A H 0.3009 0.5570 0.6699 0.064 Uiso 1 1 calc R . .
H37B H 0.2955 0.6147 0.7223 0.064 Uiso 1 1 calc R . .
C38 C 0.3634(2) 0.5092(5) 0.7707(3) 0.0607(19) Uani 1 1 d . . .
H38A H 0.3726 0.5656 0.7794 0.073 Uiso 1 1 calc R . .
H38B H 0.3797 0.4905 0.7408 0.073 Uiso 1 1 calc R . .
C39 C 0.3815(2) 0.4614(4) 0.8259(3) 0.0523(17) Uani 1 1 d . . .
C40 C 0.4294(3) 0.4271(5) 0.8415(4) 0.070(2) Uani 1 1 d . . .
H40A H 0.4497 0.4321 0.8153 0.084 Uiso 1 1 calc R . .
C41 C 0.4478(3) 0.3859(5) 0.8946(4) 0.070(2) Uani 1 1 d . . .
H41A H 0.4804 0.3628 0.9047 0.085 Uiso 1 1 calc R . .
C42 C 0.4180(3) 0.3793(5) 0.9322(3) 0.065(2) Uani 1 1 d . . .
H42A H 0.4307 0.3530 0.9693 0.078 Uiso 1 1 calc R . .
C43 C 0.3696(3) 0.4104(5) 0.9167(3) 0.0622(19) Uani 1 1 d . . .
H43A H 0.3487 0.4035 0.9420 0.075 Uiso 1 1 calc R . .
C44 C 0.3522(3) 0.4516(4) 0.8637(3) 0.0567(18) Uani 1 1 d . . .
H44A H 0.3192 0.4737 0.8533 0.068 Uiso 1 1 calc R . .
C45 C 0.1640(2) 0.4423(5) 0.5213(3) 0.0547(17) Uani 1 1 d . . .
H45A H 0.1952 0.4128 0.5410 0.066 Uiso 1 1 calc R . .
H45B H 0.1735 0.4941 0.5079 0.066 Uiso 1 1 calc R . .
C46 C 0.1331(3) 0.3963(5) 0.4692(3) 0.0623(19) Uani 1 1 d . . .
H46A H 0.1548 0.3805 0.4443 0.075 Uiso 1 1 calc R . .
H46B H 0.1212 0.3471 0.4838 0.075 Uiso 1 1 calc R . .
C47 C 0.1015(3) 0.4888(6) 0.3905(3) 0.070(2) Uani 1 1 d . . .
H47A H 0.1234 0.4611 0.3702 0.084 Uiso 1 1 calc R . .
H47B H 0.1197 0.5364 0.4105 0.084 Uiso 1 1 calc R . .
C48 C -0.0538(3) 0.4868(5) 0.6540(3) 0.067(2) Uani 1 1 d . . .
H48A H -0.0349 0.5343 0.6730 0.081 Uiso 1 1 calc R . .
H48B H -0.0613 0.4539 0.6853 0.081 Uiso 1 1 calc R . .
C49 C 0.0156(3) 0.3996(5) 0.6639(3) 0.0607(19) Uani 1 1 d . . .
H49A H 0.0237 0.3529 0.6427 0.073 Uiso 1 1 calc R . .
H49B H 0.0040 0.3798 0.6973 0.073 Uiso 1 1 calc R . .
C50 C 0.0627(2) 0.4472(4) 0.6885(3) 0.0508(16) Uani 1 1 d . . .
H50A H 0.0547 0.4980 0.7048 0.061 Uiso 1 1 calc R . .
H50B H 0.0867 0.4175 0.7209 0.061 Uiso 1 1 calc R . .
N1 N 0.76752(19) 0.1949(3) 1.2820(2) 0.0446(12) Uani 1 1 d . . .
N2 N 0.96880(17) 0.4059(3) 1.46823(19) 0.0364(11) Uani 1 1 d . . .
C1 C 0.5952(4) 0.3693(9) 1.0173(6) 0.147(6) Uani 1 1 d . . .
H1A H 0.6163 0.3340 1.0014 0.220 Uiso 1 1 calc R . .
H1B H 0.6157 0.4130 1.0389 0.220 Uiso 1 1 calc R . .
H1C H 0.5679 0.3906 0.9845 0.220 Uiso 1 1 calc R . .
C2 C 0.5415(4) 0.3798(6) 1.0827(4) 0.100(3) Uani 1 1 d . . .
H2A H 0.5626 0.4233 1.1037 0.150 Uiso 1 1 calc R . .
H2B H 0.5267 0.3516 1.1101 0.150 Uiso 1 1 calc R . .
H2C H 0.5145 0.4012 1.0496 0.150 Uiso 1 1 calc R . .
C3 C 0.5393(3) 0.2567(5) 1.0272(4) 0.091(3) Uani 1 1 d . . .
H3A H 0.5593 0.2181 1.0124 0.136 Uiso 1 1 calc R . .
H3B H 0.5128 0.2784 0.9937 0.136 Uiso 1 1 calc R . .
H3C H 0.5239 0.2303 1.0548 0.136 Uiso 1 1 calc R . .
C4 C 0.5731(3) 0.3232(5) 1.0590(3) 0.063(2) Uani 1 1 d . . .
C5 C 0.6151(3) 0.2839(4) 1.1090(3) 0.0529(17) Uani 1 1 d . . .
C6 C 0.6098(3) 0.2704(5) 1.1648(3) 0.0604(19) Uani 1 1 d . . .
H6A H 0.5808 0.2906 1.1737 0.073 Uiso 1 1 calc R . .
C7 C 0.6446(3) 0.2291(4) 1.2078(3) 0.0567(18) Uani 1 1 d . . .
H7A H 0.6389 0.2198 1.2453 0.068 Uiso 1 1 calc R . .
C8 C 0.6879(2) 0.2008(4) 1.1971(3) 0.0519(17) Uani 1 1 d . . .
C9 C 0.6953(3) 0.2170(4) 1.1429(3) 0.0556(17) Uani 1 1 d . . .
H9A H 0.7253 0.1999 1.1348 0.067 Uiso 1 1 calc R . .
C10 C 0.6592(3) 0.2581(4) 1.1000(3) 0.0581(18) Uani 1 1 d . . .
H10A H 0.6652 0.2688 1.0630 0.070 Uiso 1 1 calc R . .
C11 C 0.7241(2) 0.1494(4) 1.2423(3) 0.0528(17) Uani 1 1 d . . .
H11A H 0.7055 0.1228 1.2671 0.063 Uiso 1 1 calc R . .
H11B H 0.7374 0.1078 1.2212 0.063 Uiso 1 1 calc R . .
C12 C 0.7615(2) 0.2320(4) 1.3299(3) 0.0498(16) Uani 1 1 d . . .
H12A H 0.7298 0.2307 1.3378 0.060 Uiso 1 1 calc R . .
C13 C 0.8013(2) 0.2718(4) 1.3677(3) 0.0459(15) Uani 1 1 d . . .
H13A H 0.7970 0.2974 1.4019 0.055 Uiso 1 1 calc R . .
C14 C 0.8481(2) 0.2750(3) 1.3559(2) 0.0386(13) Uani 1 1 d . . .
C15 C 0.8519(2) 0.2384(4) 1.3048(3) 0.0446(15) Uani 1 1 d . . .
H15A H 0.8826 0.2408 1.2946 0.054 Uiso 1 1 calc R . .
C16 C 0.8110(3) 0.1985(4) 1.2687(3) 0.0482(16) Uani 1 1 d . . .
H16A H 0.8139 0.1732 1.2338 0.058 Uiso 1 1 calc R . .
C17 C 0.8912(2) 0.3184(3) 1.3958(2) 0.0379(13) Uani 1 1 d . . .
C18 C 0.8924(2) 0.3357(4) 1.4545(2) 0.0406(14) Uani 1 1 d . . .
H18A H 0.8665 0.3170 1.4701 0.049 Uiso 1 1 calc R . .
C19 C 0.9315(2) 0.3802(4) 1.4891(2) 0.0426(14) Uani 1 1 d . . .
H19A H 0.9320 0.3929 1.5286 0.051 Uiso 1 1 calc R . .
C20 C 0.9696(2) 0.3858(4) 1.4128(2) 0.0418(14) Uani 1 1 d . . .
H20A H 0.9971 0.4016 1.3990 0.050 Uiso 1 1 calc R . .
C21 C 0.9312(2) 0.3428(3) 1.3766(3) 0.0402(14) Uani 1 1 d . . .
H21A H 0.9320 0.3296 1.3376 0.048 Uiso 1 1 calc R . .
C22 C 1.0089(2) 0.4570(4) 1.5048(3) 0.0412(14) Uani 1 1 d . . .
H22A H 1.0401 0.4501 1.4930 0.049 Uiso 1 1 calc R . .
H22B H 1.0160 0.4426 1.5472 0.049 Uiso 1 1 calc R . .
S1 S -0.11680(9) 0.26810(14) 0.63627(9) 0.0737(6) Uani 1 1 d DU . .
O7 O -0.0991(3) 0.3258(4) 0.6818(3) 0.111(2) Uani 1 1 d DU . .
O8 O -0.1109(3) 0.2888(5) 0.5807(2) 0.112(2) Uani 1 1 d DU . .
O9 O -0.1645(2) 0.2337(4) 0.6344(3) 0.0933(19) Uani 1 1 d DU . .
C51 C -0.0751(3) 0.1888(6) 0.6613(4) 0.092(3) Uani 1 1 d DU . .
F1 F -0.0836(3) 0.1278(4) 0.6234(4) 0.142(3) Uani 1 1 d DU . .
F2 F -0.0270(2) 0.2118(5) 0.6683(3) 0.146(3) Uani 1 1 d DU . .
F3 F -0.0770(3) 0.1604(4) 0.7136(3) 0.143(3) Uani 1 1 d DU . .
S2A S 0.16393(16) 0.1947(2) 0.38540(16) 0.0631(10) Uani 0.50 1 d PDU A -1
O10A O 0.1738(5) 0.2030(6) 0.4467(4) 0.079(3) Uani 0.50 1 d PDU A -1
O11A O 0.1604(5) 0.2650(5) 0.3527(5) 0.082(3) Uani 0.50 1 d PDU A -1
O12A O 0.1867(3) 0.1266(4) 0.3685(3) 0.0284(15) Uani 0.50 1 d PDU A -1
C52A C 0.1010(5) 0.1589(9) 0.3611(6) 0.087(4) Uani 0.50 1 d PDU A -1
F4A F 0.0680(5) 0.2081(10) 0.3751(6) 0.124(4) Uani 0.50 1 d PDU A -1
F5A F 0.0860(5) 0.1500(9) 0.3017(4) 0.120(4) Uani 0.50 1 d PDU A -1
F6A F 0.0962(5) 0.0858(7) 0.3846(5) 0.118(4) Uani 0.50 1 d PDU A -1
O1WA O 0.0782(7) 0.3525(9) 0.2680(7) 0.102(5) Uani 0.50 1 d P B -1
S2B S 0.0562(3) 0.3014(4) 0.2934(4) 0.127(2) Uani 0.50 1 d PDU C -2
O10B O 0.1075(6) 0.3122(16) 0.3014(12) 0.192(10) Uani 0.50 1 d PDU C -2
O11B O 0.0410(10) 0.3161(16) 0.3454(10) 0.247(12) Uani 0.50 1 d PDU C -2
O12B O 0.0209(8) 0.334(2) 0.2428(11) 0.283(15) Uani 0.50 1 d PDU C -2
C52B C 0.0375(9) 0.2035(11) 0.2914(13) 0.276(14) Uani 0.50 1 d PDU C -2
F4B F -0.0126(9) 0.2090(17) 0.2885(10) 0.279(12) Uani 0.50 1 d PDU C -2
F5B F 0.0484(17) 0.1728(18) 0.2448(18) 0.44(2) Uani 0.50 1 d PDU C -2
F6B F 0.0582(12) 0.1567(13) 0.3385(16) 0.353(17) Uani 0.50 1 d PDU C -2
O1WB O 0.2273(4) 0.2369(6) 0.4654(4) 0.063(3) Uani 0.50 1 d P D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C30 O1 C29 111.1(5) . .
C38 O2 C37 114.0(5) . .
C28 O3 C45 117.6(5) . .
C46 O4 C47 114.6(5) . .
C49 O5 C48 113.1(5) . .
C23 O6 C50 116.2(4) . .
O6 C23 C24 123.3(6) . .
O6 C23 C28 116.8(5) . .
C24 C23 C28 119.9(6) . .
C23 C24 C25 121.6(6) . .
C23 C24 H24A 119.2 . .
C25 C24 H24A 119.2 . .
C26 C25 C24 118.8(6) . .
C26 C25 C29 122.8(6) . .
C24 C25 C29 118.4(6) . .
C27 C26 C25 119.3(6) . .
C27 C26 C37 118.6(6) . .
C25 C26 C37 121.8(6) . .
C26 C27 C28 121.7(6) . .
C26 C27 H27A 119.2 . .
C28 C27 H27A 119.2 . .
O3 C28 C23 117.6(5) . .
O3 C28 C27 123.8(5) . .
C23 C28 C27 118.5(5) . .
O1 C29 C25 108.5(5) . .
O1 C29 H29A 110.0 . .
C25 C29 H29A 110.0 . .
O1 C29 H29B 110.0 . .
C25 C29 H29B 110.0 . .
H29A C29 H29B 108.4 . .
O1 C30 C31 110.4(5) . .
O1 C30 H30A 109.6 . .
C31 C30 H30A 109.6 . .
O1 C30 H30B 109.6 . .
C31 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C36 C31 C32 118.1(7) . .
C36 C31 C30 122.6(6) . .
C32 C31 C30 119.3(7) . .
C33 C32 C31 120.5(7) . .
C33 C32 H32A 119.8 . .
C31 C32 H32A 119.8 . .
C32 C33 C34 120.4(7) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.8 . .
C35 C34 C33 119.4(8) . .
C35 C34 H34A 120.3 . .
C33 C34 H34A 120.3 . .
C34 C35 C36 121.0(8) . .
C34 C35 H35A 119.5 . .
C36 C35 H35A 119.5 . .
C31 C36 C35 120.6(7) . .
C31 C36 H36A 119.7 . .
C35 C36 H36A 119.7 . .
O2 C37 C26 106.0(5) . .
O2 C37 H37A 110.5 . .
C26 C37 H37A 110.5 . .
O2 C37 H37B 110.5 . .
C26 C37 H37B 110.5 . .
H37A C37 H37B 108.7 . .
O2 C38 C39 109.6(6) . .
O2 C38 H38A 109.7 . .
C39 C38 H38A 109.7 . .
O2 C38 H38B 109.7 . .
C39 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C44 C39 C40 118.5(7) . .
C44 C39 C38 121.0(6) . .
C40 C39 C38 120.5(7) . .
C41 C40 C39 121.1(8) . .
C41 C40 H40A 119.5 . .
C39 C40 H40A 119.5 . .
C42 C41 C40 118.9(7) . .
C42 C41 H41A 120.5 . .
C40 C41 H41A 120.5 . .
C41 C42 C43 120.9(7) . .
C41 C42 H42A 119.6 . .
C43 C42 H42A 119.6 . .
C44 C43 C42 119.2(8) . .
C44 C43 H43A 120.4 . .
C42 C43 H43A 120.4 . .
C39 C44 C43 121.4(7) . .
C39 C44 H44A 119.3 . .
C43 C44 H44A 119.3 . .
O3 C45 C46 109.0(5) . .
O3 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
O3 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
O4 C46 C45 114.4(7) . .
O4 C46 H46A 108.7 . .
C45 C46 H46A 108.7 . .
O4 C46 H46B 108.7 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
O4 C47 C48 109.8(6) . 5_566
O4 C47 H47A 109.7 . .
C48 C47 H47A 109.7 5_566 .
O4 C47 H47B 109.7 . .
C48 C47 H47B 109.7 5_566 .
H47A C47 H47B 108.2 . .
O5 C48 C47 108.6(5) . 5_566
O5 C48 H48A 110.0 . .
C47 C48 H48A 110.0 5_566 .
O5 C48 H48B 110.0 . .
C47 C48 H48B 110.0 5_566 .
H48A C48 H48B 108.3 . .
O5 C49 C50 114.2(6) . .
O5 C49 H49A 108.7 . .
C50 C49 H49A 108.7 . .
O5 C49 H49B 108.7 . .
C50 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
O6 C50 C49 107.8(5) . .
O6 C50 H50A 110.1 . .
C49 C50 H50A 110.1 . .
O6 C50 H50B 110.1 . .
C49 C50 H50B 110.1 . .
H50A C50 H50B 108.5 . .
C16 N1 C12 121.1(5) . .
C16 N1 C11 119.7(5) . .
C12 N1 C11 119.2(6) . .
C19 N2 C20 120.0(5) . .
C19 N2 C22 120.6(5) . .
C20 N2 C22 119.4(5) . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 C1 107.5(9) . .
C2 C4 C3 108.0(7) . .
C1 C4 C3 111.6(9) . .
C2 C4 C5 112.5(7) . .
C1 C4 C5 110.9(6) . .
C3 C4 C5 106.4(6) . .
C10 C5 C6 116.1(6) . .
C10 C5 C4 122.0(6) . .
C6 C5 C4 121.9(7) . .
C7 C6 C5 122.6(7) . .
C7 C6 H6A 118.7 . .
C5 C6 H6A 118.7 . .
C6 C7 C8 120.3(7) . .
C6 C7 H7A 119.8 . .
C8 C7 H7A 119.8 . .
C9 C8 C7 118.1(6) . .
C9 C8 C11 121.4(7) . .
C7 C8 C11 120.4(6) . .
C8 C9 C10 120.3(7) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C5 C10 C9 122.4(7) . .
C5 C10 H10A 118.8 . .
C9 C10 H10A 118.8 . .
N1 C11 C8 113.3(5) . .
N1 C11 H11A 108.9 . .
C8 C11 H11A 108.9 . .
N1 C11 H11B 108.9 . .
C8 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N1 C12 C13 120.0(6) . .
N1 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C14 120.4(6) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C15 C14 C13 117.6(5) . .
C15 C14 C17 121.2(5) . .
C13 C14 C17 121.2(5) . .
C16 C15 C14 119.7(6) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
N1 C16 C15 121.2(6) . .
N1 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C21 C17 C18 117.9(5) . .
C21 C17 C14 121.4(5) . .
C18 C17 C14 120.7(5) . .
C19 C18 C17 119.2(5) . .
C19 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
N2 C19 C18 121.4(5) . .
N2 C19 H19A 119.3 . .
C18 C19 H19A 119.3 . .
N2 C20 C21 120.5(5) . .
N2 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C20 C21 C17 120.8(5) . .
C20 C21 H21A 119.6 . .
C17 C21 H21A 119.6 . .
N2 C22 C22 108.3(6) . 5_768
N2 C22 H22A 110.0 . .
C22 C22 H22A 110.0 5_768 .
N2 C22 H22B 110.0 . .
C22 C22 H22B 110.0 5_768 .
H22A C22 H22B 108.4 . .
O8 S1 O7 114.9(4) . .
O8 S1 O9 115.1(4) . .
O7 S1 O9 114.5(4) . .
O8 S1 C51 105.0(5) . .
O7 S1 C51 102.6(5) . .
O9 S1 C51 102.5(4) . .
F1 C51 F3 107.0(8) . .
F1 C51 F2 106.3(8) . .
F3 C51 F2 106.9(8) . .
F1 C51 S1 113.0(7) . .
F3 C51 S1 112.5(7) . .
F2 C51 S1 110.8(7) . .
O10A S2A O11A 116.3(7) . .
O10A S2A O12A 113.6(6) . .
O11A S2A O12A 119.8(6) . .
O10A S2A C52A 104.4(7) . .
O11A S2A C52A 101.7(7) . .
O12A S2A C52A 96.4(6) . .
F5A C52A F4A 107.2(12) . .
F5A C52A F6A 106.3(12) . .
F4A C52A F6A 107.6(12) . .
F5A C52A S2A 110.6(10) . .
F4A C52A S2A 112.7(11) . .
F6A C52A S2A 112.0(10) . .
O10B S2B O12B 119.7(15) . .
O10B S2B O11B 113.9(15) . .
O12B S2B O11B 110.5(16) . .
O10B S2B C52B 114.6(13) . .
O12B S2B C52B 102.5(15) . .
O11B S2B C52B 91.7(12) . .
F5B C52B F6B 108(2) . .
F5B C52B F4B 117(2) . .
F6B C52B F4B 105.5(17) . .
F5B C52B S2B 104.9(16) . .
F6B C52B S2B 119.0(17) . .
F4B C52B S2B 103.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C30 1.419(7) .
O1 C29 1.418(7) .
O2 C38 1.406(8) .
O2 C37 1.425(8) .
O3 C28 1.358(7) .
O3 C45 1.436(7) .
O4 C46 1.417(9) .
O4 C47 1.417(9) .
O5 C49 1.420(8) .
O5 C48 1.433(9) .
O6 C23 1.371(7) .
O6 C50 1.428(7) .
C23 C24 1.384(8) .
C23 C28 1.386(8) .
C24 C25 1.403(9) .
C24 H24A 0.9500 .
C25 C26 1.399(9) .
C25 C29 1.494(8) .
C26 C27 1.385(9) .
C26 C37 1.505(9) .
C27 C28 1.414(8) .
C27 H27A 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.493(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.375(10) .
C31 C32 1.392(9) .
C32 C33 1.373(11) .
C32 H32A 0.9500 .
C33 C34 1.381(12) .
C33 H33A 0.9500 .
C34 C35 1.347(11) .
C34 H34A 0.9500 .
C35 C36 1.383(10) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.488(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C44 1.376(10) .
C39 C40 1.397(10) .
C40 C41 1.391(11) .
C40 H40A 0.9500 .
C41 C42 1.379(11) .
C41 H41A 0.9500 .
C42 C43 1.388(10) .
C42 H42A 0.9500 .
C43 C44 1.385(10) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C46 1.494(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.489(10) 5_566
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C47 1.489(10) 5_566
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.499(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
N1 C16 1.331(8) .
N1 C12 1.340(8) .
N1 C11 1.505(8) .
N2 C19 1.339(7) .
N2 C20 1.352(7) .
N2 C22 1.471(7) .
C1 C4 1.513(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.507(12) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.514(11) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.545(10) .
C5 C10 1.370(10) .
C5 C6 1.380(10) .
C6 C7 1.371(10) .
C6 H6A 0.9500 .
C7 C8 1.381(10) .
C7 H7A 0.9500 .
C8 C9 1.373(10) .
C8 C11 1.507(9) .
C9 C10 1.384(10) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.375(9) .
C12 H12A 0.9500 .
C13 C14 1.404(9) .
C13 H13A 0.9500 .
C14 C15 1.381(8) .
C14 C17 1.482(8) .
C15 C16 1.381(9) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C21 1.375(8) .
C17 C18 1.401(8) .
C18 C19 1.375(8) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.365(8) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C22 1.526(12) 5_768
C22 H22A 0.9900 .
C22 H22B 0.9900 .
S1 O8 1.407(5) .
S1 O7 1.425(6) .
S1 O9 1.433(6) .
S1 C51 1.755(10) .
C51 F1 1.336(9) .
C51 F3 1.336(9) .
C51 F2 1.351(9) .
S2A O10A 1.395(9) .
S2A O11A 1.402(9) .
S2A O12A 1.421(7) .
S2A C52A 1.779(14) .
C52A F5A 1.345(12) .
C52A F4A 1.345(13) .
C52A F6A 1.374(13) .
S2B O10B 1.392(12) .
S2B O12B 1.414(13) .
S2B O11B 1.424(12) .
S2B C52B 1.727(17) .
C52B F5B 1.325(15) .
C52B F6B 1.346(15) .
C52B F4B 1.373(15) .
