#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:13:07 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/47/1554769.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_1554769
loop_
_publ_author_name
'Zhang, Hao'
'Su, Jie'
'Pan, Changwang'
'Lu, Xing'
'Gan, Liangbing'
_publ_section_title
;
 Synthesis of an open-cage fullerene-based unidirectional H-bonding
 network and its coordination with titanium
;
_journal_issue                   9
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1397
_journal_paper_doi               10.1039/C9QO00188C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C143 H54 N2 O10 S2'
_chemical_formula_weight         2024.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.218(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4701(3)
_cell_length_b                   25.0970(11)
_cell_length_c                   16.2566(6)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    179.98(11)
_cell_measurement_theta_max      27.4490
_cell_measurement_theta_min      2.2970
_cell_volume                     4270.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      179.98(11)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31081
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7077
_reflns_number_total             9749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qo00188c2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554769
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59723(15) 0.55987(7) 0.41450(9) 0.0337(4) Uani 1 1 d . . . . .
O2 O 0.32451(16) 0.54910(7) 0.41511(10) 0.0365(4) Uani 1 1 d . . . . .
H2 H 0.3627 0.5207 0.4192 0.055 Uiso 1 1 calc R U . . .
O3 O 0.18583(19) 0.55293(10) 0.28425(13) 0.0614(6) Uani 1 1 d . . . . .
H3 H 0.2321 0.5522 0.3256 0.092 Uiso 1 1 calc R U . . .
O4 O 0.25394(18) 0.62300(9) 0.17912(13) 0.0540(5) Uani 1 1 d . . . . .
H4 H 0.2406 0.6014 0.2158 0.081 Uiso 1 1 calc R U . . .
N1 N 0.56775(16) 0.58367(7) 0.27814(10) 0.0254(4) Uani 1 1 d . . . . .
C1 C -0.0120(2) 0.81744(9) 0.52036(14) 0.0318(5) Uani 1 1 d . . . . .
C2 C -0.0931(2) 0.81676(10) 0.44712(14) 0.0362(6) Uani 1 1 d . . . . .
C3 C -0.1847(2) 0.77443(11) 0.45586(14) 0.0352(5) Uani 1 1 d . . . . .
C4 C -0.1606(2) 0.74878(10) 0.53422(13) 0.0312(5) Uani 1 1 d . . . . .
C5 C -0.0530(2) 0.77526(9) 0.57389(13) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.0364(2) 0.74596(10) 0.61980(12) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.1712(2) 0.75756(10) 0.61294(13) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.2104(2) 0.79854(10) 0.56201(16) 0.0365(6) Uani 1 1 d . . . . .
C9 C 0.1180(2) 0.82906(9) 0.51450(16) 0.0372(6) Uani 1 1 d . . . . .
C10 C 0.1716(3) 0.83987(9) 0.43489(18) 0.0420(6) Uani 1 1 d . . . . .
C11 C 0.0953(3) 0.83873(10) 0.36502(17) 0.0445(7) Uani 1 1 d . . . . .
C12 C -0.0405(3) 0.82734(11) 0.37071(16) 0.0435(7) Uani 1 1 d . . . . .
C13 C -0.0781(3) 0.79603(13) 0.30020(15) 0.0487(8) Uani 1 1 d . . . . .
C14 C -0.1660(3) 0.75553(14) 0.30811(15) 0.0493(8) Uani 1 1 d . . . . .
C15 C -0.2213(2) 0.74385(12) 0.38773(15) 0.0429(7) Uani 1 1 d . . . . .
C16 C -0.2335(2) 0.68724(13) 0.39541(18) 0.0474(7) Uani 1 1 d . . . . .
C17 C -0.2106(2) 0.66247(11) 0.47016(18) 0.0436(7) Uani 1 1 d . . . . .
C18 C -0.1734(2) 0.69382(11) 0.54182(15) 0.0363(6) Uani 1 1 d . . . . .
C19 C -0.0798(2) 0.66345(10) 0.58933(15) 0.0364(6) Uani 1 1 d . . . . .
C20 C 0.0221(2) 0.68918(10) 0.62726(13) 0.0342(5) Uani 1 1 d . . . . .
C21 C 0.1494(2) 0.66553(10) 0.62409(12) 0.0350(6) Uani 1 1 d . . . . .
C22 C 0.2400(2) 0.70756(10) 0.61527(13) 0.0338(5) Uani 1 1 d . . . . .
C23 C 0.3447(2) 0.69941(10) 0.56562(14) 0.0339(5) Uani 1 1 d . . . . .
C24 C 0.3853(2) 0.74240(10) 0.51508(15) 0.0339(5) Uani 1 1 d . . . . .
C25 C 0.3213(2) 0.79039(10) 0.51216(16) 0.0377(6) Uani 1 1 d . . . . .
C26 C 0.2967(2) 0.81591(10) 0.43372(18) 0.0422(6) Uani 1 1 d . . . . .
C27 C 0.3371(2) 0.79123(10) 0.36217(17) 0.0393(6) Uani 1 1 d . . . . .
C28 C 0.2590(3) 0.78874(10) 0.28996(16) 0.0421(6) Uani 1 1 d . . . . .
C29 C 0.1395(3) 0.81324(11) 0.29078(16) 0.0469(7) Uani 1 1 d . . . . .
C30 C 0.0339(3) 0.78787(12) 0.25112(15) 0.0491(8) Uani 1 1 d . . . . .
C31 C 0.0554(3) 0.73966(13) 0.21292(14) 0.0483(8) Uani 1 1 d . . . . .
C32 C -0.0360(3) 0.69788(14) 0.22086(15) 0.0519(8) Uani 1 1 d . . . . .
C33 C -0.1453(2) 0.70574(14) 0.26716(16) 0.0525(8) Uani 1 1 d . . . . .
C34 C -0.1863(2) 0.66389(14) 0.32001(18) 0.0534(9) Uani 1 1 d . . . . .
C35 C -0.1155(2) 0.61709(13) 0.32420(19) 0.0512(8) Uani 1 1 d . . . . .
C36 C -0.0911(2) 0.59127(11) 0.4017(2) 0.0491(7) Uani 1 1 d . . . . .
C37 C -0.1391(2) 0.61314(11) 0.47383(19) 0.0472(7) Uani 1 1 d . . . . .
C38 C -0.0592(2) 0.61348(10) 0.54673(18) 0.0425(6) Uani 1 1 d . . . . .
C39 C 0.0629(2) 0.59153(10) 0.54252(16) 0.0408(6) Uani 1 1 d . . . . .
C40 C 0.1692(2) 0.61821(10) 0.58226(14) 0.0355(6) Uani 1 1 d . . . . .
C41 C 0.2834(2) 0.60800(10) 0.53514(13) 0.0325(5) Uani 1 1 d . . . . .
C42 C 0.3702(2) 0.64858(10) 0.52377(12) 0.0293(5) Uani 1 1 d . . . . .
C43 C 0.44304(18) 0.66330(9) 0.44811(13) 0.0275(5) Uani 1 1 d . . . . .
C44 C 0.43625(19) 0.71888(9) 0.44161(15) 0.0304(5) Uani 1 1 d . . . . .
C45 C 0.4112(2) 0.74295(9) 0.36525(15) 0.0333(5) Uani 1 1 d . . . . .
C46 C 0.3944(2) 0.71278(9) 0.29306(14) 0.0308(5) Uani 1 1 d . . . . .
C47 C 0.2838(2) 0.73838(10) 0.24649(14) 0.0368(6) Uani 1 1 d . . . . .
C48 C 0.1812(3) 0.71539(12) 0.20582(14) 0.0428(7) Uani 1 1 d . . . . .
C49 C 0.1545(3) 0.65914(13) 0.17454(15) 0.0499(8) Uani 1 1 d . . . . .
H49 H 0.1323 0.6628 0.1159 0.060 Uiso 1 1 calc R U . . .
C50 C 0.0289(2) 0.64710(14) 0.21780(16) 0.0481(7) Uani 1 1 d . . . . .
C51 C -0.0090(2) 0.60723(13) 0.26979(18) 0.0498(8) Uani 1 1 d . . . . .
C52 C 0.0586(3) 0.55831(13) 0.3072(2) 0.0538(8) Uani 1 1 d . . . . .
H52 H 0.0126 0.5267 0.2874 0.065 Uiso 1 1 calc R U . . .
C53 C 0.0312(2) 0.56435(10) 0.39979(19) 0.0458(7) Uani 1 1 d . . . . .
C54 C 0.1066(2) 0.56384(10) 0.47025(18) 0.0413(6) Uani 1 1 d . . . . .
C55 C 0.2516(2) 0.55728(10) 0.48552(15) 0.0376(6) Uani 1 1 d . . . . .
H55 H 0.2647 0.5266 0.5220 0.045 Uiso 1 1 calc R U . . .
C56 C 0.47793(18) 0.63829(9) 0.37387(13) 0.0253(4) Uani 1 1 d . . . . .
C57 C 0.45536(19) 0.66248(9) 0.29730(13) 0.0272(5) Uani 1 1 d . . . . .
C58 C 0.5169(2) 0.62922(9) 0.23228(13) 0.0290(5) Uani 1 1 d . . . . .
H58A H 0.4546 0.6180 0.1908 0.035 Uiso 1 1 calc R U . . .
H58B H 0.5846 0.6487 0.2059 0.035 Uiso 1 1 calc R U . . .
C59 C 0.55100(19) 0.58880(9) 0.36137(13) 0.0258(4) Uani 1 1 d . . . . .
C60 C 0.64922(19) 0.54579(9) 0.24076(13) 0.0250(4) Uani 1 1 d . . . . .
C61 C 0.6702(2) 0.49623(10) 0.27535(15) 0.0394(6) Uani 1 1 d . . . . .
H61 H 0.6305 0.4871 0.3240 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7502(3) 0.46017(10) 0.23784(15) 0.0411(6) Uani 1 1 d . . . . .
H62 H 0.7630 0.4270 0.2622 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8122(2) 0.47158(9) 0.16498(14) 0.0313(5) Uani 1 1 d . . . . .
C64 C 0.7874(2) 0.52134(10) 0.13084(14) 0.0339(5) Uani 1 1 d . . . . .
H64 H 0.8262 0.5305 0.0819 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7073(2) 0.55769(9) 0.16698(14) 0.0316(5) Uani 1 1 d . . . . .
H65 H 0.6920 0.5904 0.1418 0.038 Uiso 1 1 calc R U . . .
C66 C 0.9022(3) 0.43195(10) 0.12364(16) 0.0409(6) Uani 1 1 d . . . . .
C67 C 1.0352(3) 0.45495(15) 0.1222(3) 0.0747(11) Uani 1 1 d . . . . .
H67A H 1.0312 0.4911 0.1030 0.112 Uiso 1 1 calc R U . . .
H67B H 1.0867 0.4343 0.0859 0.112 Uiso 1 1 calc R U . . .
H67C H 1.0723 0.4541 0.1766 0.112 Uiso 1 1 calc R U . . .
C68 C 0.8983(3) 0.37779(12) 0.1640(2) 0.0673(10) Uani 1 1 d . . . . .
H68A H 0.9430 0.3792 0.2162 0.101 Uiso 1 1 calc R U . . .
H68B H 0.9384 0.3521 0.1293 0.101 Uiso 1 1 calc R U . . .
H68C H 0.8111 0.3677 0.1723 0.101 Uiso 1 1 calc R U . . .
C69 C 0.8543(4) 0.42181(15) 0.0340(2) 0.0690(9) Uani 1 1 d . . . . .
H69A H 0.7689 0.4079 0.0345 0.103 Uiso 1 1 calc R U . . .
H69B H 0.9095 0.3965 0.0082 0.103 Uiso 1 1 calc R U . . .
H69C H 0.8550 0.4547 0.0038 0.103 Uiso 1 1 calc R U . . .
O5 O 0.43215(19) 0.45568(7) 0.42416(11) 0.0448(4) Uani 1 1 d D . . . .
H5 H 0.4243 0.4444 0.4711 0.067 Uiso 1 1 calc R U . A 1
C70A C 0.3652(11) 0.4233(5) 0.3698(7) 0.0303(10) Uani 0.366(6) 1 d D . P B 1
H70A H 0.2748 0.4247 0.3818 0.036 Uiso 0.366(6) 1 calc R U P B 1
H70B H 0.3936 0.3868 0.3765 0.036 Uiso 0.366(6) 1 calc R U P B 1
C71A C 0.3851(11) 0.4408(4) 0.2838(5) 0.0574(12) Uani 0.366(6) 1 d D . P B 1
H71A H 0.3472 0.4752 0.2754 0.086 Uiso 0.366(6) 1 calc R U P B 1
H71B H 0.3461 0.4156 0.2465 0.086 Uiso 0.366(6) 1 calc R U P B 1
H71C H 0.4750 0.4428 0.2738 0.086 Uiso 0.366(6) 1 calc R U P B 1
C70B C 0.3966(6) 0.4124(2) 0.3674(4) 0.0303(10) Uani 0.634(6) 1 d D . P B 2
H70C H 0.3595 0.3831 0.3975 0.036 Uiso 0.634(6) 1 calc R U P B 2
H70D H 0.4716 0.3994 0.3397 0.036 Uiso 0.634(6) 1 calc R U P B 2
C71B C 0.2995(6) 0.4342(2) 0.3043(3) 0.0574(12) Uani 0.634(6) 1 d D . P B 2
H71D H 0.2200 0.4410 0.3308 0.086 Uiso 0.634(6) 1 calc R U P B 2
H71E H 0.2863 0.4085 0.2612 0.086 Uiso 0.634(6) 1 calc R U P B 2
H71F H 0.3312 0.4668 0.2814 0.086 Uiso 0.634(6) 1 calc R U P B 2
S1A S 0.5718(2) 0.51800(10) -0.07657(12) 0.1457(10) Uani 0.868(3) 1 d . . P . .
C72A C 0.5000 0.5000 0.0000 0.104(2) Uani 0.868(3) 2 d S . P . .
S1B S 0.5898(16) 0.4771(7) -0.0587(9) 0.1457(10) Uani 0.132(3) 1 d . . P . .
C72B C 0.5000 0.5000 0.0000 0.104(2) Uani 0.132(3) 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C55 O2 H2 109.5 . .
C52 O3 H3 109.5 . .
C49 O4 H4 109.5 . .
C59 N1 C60 125.01(18) . .
C59 N1 C58 112.12(17) . .
C60 N1 C58 121.41(16) . .
C9 C1 C5 119.8(2) . .
C9 C1 C2 120.1(2) . .
C5 C1 C2 108.1(2) . .
C12 C2 C3 120.3(2) . .
C12 C2 C1 119.6(2) . .
C3 C2 C1 107.9(2) . .
C15 C3 C2 120.0(2) . .
C15 C3 C4 119.7(3) . .
C2 C3 C4 108.1(2) . .
C18 C4 C3 120.3(2) . .
C18 C4 C5 119.4(2) . .
C3 C4 C5 107.9(2) . .
C6 C5 C1 120.3(2) . .
C6 C5 C4 120.2(2) . .
C1 C5 C4 107.9(2) . .
C5 C6 C20 119.8(2) . .
C5 C6 C7 119.8(2) . .
C20 C6 C7 108.0(2) . .
C8 C7 C22 120.4(2) . .
C8 C7 C6 119.7(2) . .
C22 C7 C6 108.0(2) . .
C7 C8 C25 118.7(2) . .
C7 C8 C9 120.6(2) . .
C25 C8 C9 108.2(2) . .
C1 C9 C10 119.8(2) . .
C1 C9 C8 119.7(2) . .
C10 C9 C8 108.1(2) . .
C11 C10 C26 119.5(2) . .
C11 C10 C9 120.4(2) . .
C26 C10 C9 107.6(2) . .
C10 C11 C29 120.4(2) . .
C10 C11 C12 120.2(2) . .
C29 C11 C12 107.2(3) . .
C2 C12 C13 119.9(3) . .
C2 C12 C11 119.9(2) . .
C13 C12 C11 108.0(2) . .
C14 C13 C12 120.0(2) . .
C14 C13 C30 119.8(3) . .
C12 C13 C30 107.8(3) . .
C13 C14 C33 119.4(3) . .
C13 C14 C15 120.6(2) . .
C33 C14 C15 107.7(3) . .
C3 C15 C16 120.0(2) . .
C3 C15 C14 119.1(3) . .
C16 C15 C14 108.3(2) . .
C17 C16 C15 120.6(2) . .
C17 C16 C34 120.3(3) . .
C15 C16 C34 107.1(3) . .
C16 C17 C37 120.1(2) . .
C16 C17 C18 120.0(3) . .
C37 C17 C18 107.5(2) . .
C4 C18 C19 120.2(2) . .
C4 C18 C17 119.4(2) . .
C19 C18 C17 108.0(2) . .
C20 C19 C18 119.9(2) . .
C20 C19 C38 119.8(2) . .
C18 C19 C38 107.8(2) . .
C19 C20 C6 120.4(2) . .
C19 C20 C21 119.4(2) . .
C6 C20 C21 107.6(2) . .
C40 C21 C22 118.5(2) . .
C40 C21 C20 120.8(2) . .
C22 C21 C20 108.2(2) . .
C23 C22 C21 118.9(2) . .
C23 C22 C7 120.7(2) . .
C21 C22 C7 108.2(2) . .
C22 C23 C24 118.1(2) . .
C22 C23 C42 123.3(2) . .
C24 C23 C42 109.26(19) . .
C25 C24 C23 122.0(2) . .
C25 C24 C44 121.1(2) . .
C23 C24 C44 106.7(2) . .
C24 C25 C8 120.0(2) . .
C24 C25 C26 119.7(2) . .
C8 C25 C26 107.5(2) . .
C27 C26 C10 119.3(3) . .
C27 C26 C25 119.2(2) . .
C10 C26 C25 108.6(2) . .
C26 C27 C28 122.1(2) . .
C26 C27 C45 121.3(3) . .
C28 C27 C45 107.0(2) . .
C29 C28 C27 118.3(2) . .
C29 C28 C47 123.4(3) . .
C27 C28 C47 109.3(2) . .
C28 C29 C30 119.2(3) . .
C28 C29 C11 120.3(3) . .
C30 C29 C11 108.4(2) . .
C31 C30 C29 117.7(2) . .
C31 C30 C13 120.9(3) . .
C29 C30 C13 108.6(2) . .
C30 C31 C32 119.2(2) . .
C30 C31 C48 123.9(3) . .
C32 C31 C48 108.0(3) . .
C33 C32 C31 120.2(3) . .
C33 C32 C50 122.3(3) . .
C31 C32 C50 109.2(2) . .
C32 C33 C34 118.7(3) . .
C32 C33 C14 120.5(3) . .
C34 C33 C14 108.1(2) . .
C35 C34 C33 118.9(3) . .
C35 C34 C16 119.3(3) . .
C33 C34 C16 108.8(3) . .
C34 C35 C36 120.7(3) . .
C34 C35 C51 121.8(3) . .
C36 C35 C51 109.3(3) . .
C37 C36 C35 119.9(3) . .
C37 C36 C53 122.3(3) . .
C35 C36 C53 109.5(2) . .
C36 C37 C38 118.8(2) . .
C36 C37 C17 119.7(3) . .
C38 C37 C17 108.7(2) . .
C39 C38 C37 118.4(2) . .
C39 C38 C19 120.7(3) . .
C37 C38 C19 108.0(2) . .
C38 C39 C40 119.6(2) . .
C38 C39 C54 122.4(3) . .
C40 C39 C54 109.4(2) . .
C21 C40 C39 119.7(2) . .
C21 C40 C41 122.8(2) . .
C39 C40 C41 108.5(2) . .
C42 C41 C40 119.4(2) . .
C42 C41 C55 132.5(2) . .
C40 C41 C55 104.5(2) . .
C41 C42 C23 116.8(2) . .
C41 C42 C43 129.5(2) . .
C23 C42 C43 105.3(2) . .
C44 C43 C56 113.0(2) . .
C44 C43 C42 106.26(19) . .
C56 C43 C42 137.0(2) . .
C43 C44 C45 120.3(2) . .
C43 C44 C24 111.3(2) . .
C45 C44 C24 119.4(2) . .
C44 C45 C46 121.7(2) . .
C44 C45 C27 119.0(2) . .
C46 C45 C27 111.5(2) . .
C45 C46 C57 113.0(2) . .
C45 C46 C47 105.7(2) . .
C57 C46 C47 137.9(2) . .
C48 C47 C28 116.5(2) . .
C48 C47 C46 130.1(2) . .
C28 C47 C46 105.4(2) . .
C47 C48 C31 119.0(2) . .
C47 C48 C49 133.2(2) . .
C31 C48 C49 104.7(3) . .
O4 C49 C48 117.2(2) . .
O4 C49 C50 119.9(3) . .
C48 C49 C50 100.5(2) . .
O4 C49 H49 106.0 . .
C48 C49 H49 106.0 . .
C50 C49 H49 106.0 . .
C51 C50 C32 118.6(3) . .
C51 C50 C49 133.4(3) . .
C32 C50 C49 104.5(3) . .
C50 C51 C35 118.9(3) . .
C50 C51 C52 133.5(2) . .
C35 C51 C52 104.3(3) . .
O3 C52 C51 114.0(3) . .
O3 C52 C53 117.8(2) . .
C51 C52 C53 102.3(2) . .
O3 C52 H52 107.4 . .
C51 C52 H52 107.4 . .
C53 C52 H52 107.4 . .
C54 C53 C36 118.6(2) . .
C54 C53 C52 134.0(2) . .
C36 C53 C52 104.4(3) . .
C53 C54 C39 119.0(2) . .
C53 C54 C55 132.8(2) . .
C39 C54 C55 104.3(2) . .
O2 C55 C41 115.6(2) . .
O2 C55 C54 115.8(2) . .
C41 C55 C54 101.41(19) . .
O2 C55 H55 107.9 . .
C41 C55 H55 107.9 . .
C54 C55 H55 107.9 . .
C57 C56 C43 121.6(2) . .
C57 C56 C59 108.71(18) . .
C43 C56 C59 129.4(2) . .
C56 C57 C46 119.8(2) . .
C56 C57 C58 108.53(19) . .
C46 C57 C58 131.4(2) . .
N1 C58 C57 103.49(17) . .
N1 C58 H58A 111.1 . .
C57 C58 H58A 111.1 . .
N1 C58 H58B 111.1 . .
C57 C58 H58B 111.1 . .
H58A C58 H58B 109.0 . .
O1 C59 N1 125.7(2) . .
O1 C59 C56 127.05(19) . .
N1 C59 C56 106.98(18) . .
C61 C60 C65 118.5(2) . .
C61 C60 N1 121.32(19) . .
C65 C60 N1 120.19(19) . .
C62 C61 C60 120.2(2) . .
C62 C61 H61 119.9 . .
C60 C61 H61 119.9 . .
C61 C62 C63 122.6(2) . .
C61 C62 H62 118.7 . .
C63 C62 H62 118.7 . .
C64 C63 C62 116.0(2) . .
C64 C63 C66 121.3(2) . .
C62 C63 C66 122.8(2) . .
C65 C64 C63 122.3(2) . .
C65 C64 H64 118.8 . .
C63 C64 H64 118.8 . .
C64 C65 C60 120.5(2) . .
C64 C65 H65 119.8 . .
C60 C65 H65 119.8 . .
C67 C66 C68 112.7(3) . .
C67 C66 C63 109.6(2) . .
C68 C66 C63 111.7(2) . .
C67 C66 C69 109.1(3) . .
C68 C66 C69 104.4(3) . .
C63 C66 C69 109.2(2) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C70A O5 H5 109.5 . .
O5 C70A C71A 110.4(10) . .
O5 C70A H70A 109.6 . .
C71A C70A H70A 109.6 . .
O5 C70A H70B 109.6 . .
C71A C70A H70B 109.6 . .
H70A C70A H70B 108.1 . .
C70A C71A H71A 109.5 . .
C70A C71A H71B 109.5 . .
H71A C71A H71B 109.5 . .
C70A C71A H71C 109.5 . .
H71A C71A H71C 109.5 . .
H71B C71A H71C 109.5 . .
O5 C70B C71B 108.2(4) . .
O5 C70B H70C 110.0 . .
C71B C70B H70C 110.0 . .
O5 C70B H70D 110.0 . .
C71B C70B H70D 110.0 . .
H70C C70B H70D 108.4 . .
C70B C71B H71D 109.5 . .
C70B C71B H71E 109.5 . .
H71D C71B H71E 109.5 . .
C70B C71B H71F 109.5 . .
H71D C71B H71F 109.5 . .
H71E C71B H71F 109.5 . .
S1B S1A C72B 65.7(10) . .
S1B S1A C72A 65.7(10) . .
C72B S1A C72A 0.0 . .
S1B C72A S1B 180.0 3_665 .
S1B C72A S1A 42.1(6) 3_665 3_665
S1B C72A S1A 137.9(6) . 3_665
S1B C72A S1A 137.9(6) 3_665 .
S1B C72A S1A 42.1(6) . .
S1A C72A S1A 180.00(8) 3_665 .
S1A S1B C72B 72.1(13) . .
S1A S1B C72A 72.1(13) . .
C72B S1B C72A 0.0 . .
S1B C72B S1B 180.0 3_665 .
S1B C72B S1A 42.1(6) 3_665 3_665
S1B C72B S1A 137.9(6) . 3_665
S1B C72B S1A 137.9(6) 3_665 .
S1B C72B S1A 42.1(6) . .
S1A C72B S1A 180.00(8) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C59 1.221(3) .
O2 C55 1.405(3) .
O2 H2 0.8200 .
O3 C52 1.397(3) .
O3 H3 0.8200 .
O4 C49 1.382(3) .
O4 H4 0.8200 .
N1 C59 1.374(3) .
N1 C60 1.422(3) .
N1 C58 1.459(3) .
C1 C9 1.398(3) .
C1 C5 1.442(3) .
C1 C2 1.448(3) .
C2 C12 1.395(3) .
C2 C3 1.440(4) .
C3 C15 1.394(3) .
C3 C4 1.445(3) .
C4 C18 1.391(4) .
C4 C5 1.448(3) .
C5 C6 1.395(3) .
C6 C20 1.438(4) .
C6 C7 1.448(3) .
C7 C8 1.388(4) .
C7 C22 1.447(3) .
C8 C25 1.445(3) .
C8 C9 1.444(4) .
C9 C10 1.447(4) .
C10 C11 1.375(4) .
C10 C26 1.442(4) .
C11 C29 1.451(4) .
C11 C12 1.455(4) .
C12 C13 1.438(4) .
C13 C14 1.379(5) .
C13 C30 1.447(4) .
C14 C33 1.435(4) .
C14 C15 1.459(4) .
C15 C16 1.432(4) .
C16 C17 1.381(4) .
C16 C34 1.455(4) .
C17 C37 1.447(4) .
C17 C18 1.452(4) .
C18 C19 1.451(4) .
C19 C20 1.381(4) .
C19 C38 1.451(4) .
C20 C21 1.461(3) .
C21 C40 1.386(3) .
C21 C22 1.428(4) .
C22 C23 1.390(3) .
C23 C24 1.426(4) .
C23 C42 1.473(3) .
C24 C25 1.378(4) .
C24 C44 1.445(3) .
C25 C26 1.445(4) .
C26 C27 1.392(4) .
C27 C28 1.418(4) .
C27 C45 1.439(3) .
C28 C29 1.394(4) .
C28 C47 1.474(4) .
C29 C30 1.419(4) .
C30 C31 1.381(4) .
C31 C32 1.427(5) .
C31 C48 1.458(3) .
C32 C33 1.397(4) .
C32 C50 1.445(4) .
C33 C34 1.429(5) .
C34 C35 1.390(4) .
C35 C36 1.434(5) .
C35 C51 1.459(4) .
C36 C37 1.398(4) .
C36 C53 1.449(4) .
C37 C38 1.436(4) .
C38 C39 1.395(4) .
C39 C40 1.440(4) .
C39 C54 1.448(4) .
C40 C41 1.457(3) .
C41 C42 1.380(3) .
C41 C55 1.540(4) .
C42 C43 1.507(3) .
C43 C44 1.401(3) .
C43 C56 1.415(3) .
C44 C45 1.400(3) .
C45 C46 1.405(3) .
C46 C57 1.416(3) .
C46 C47 1.513(3) .
C47 C48 1.377(4) .
C48 C49 1.524(4) .
C49 C50 1.534(4) .
C49 H49 0.9800 .
C50 C51 1.374(5) .
C51 C52 1.536(5) .
C52 C53 1.546(4) .
C52 H52 0.9800 .
C53 C54 1.377(4) .
C54 C55 1.542(4) .
C55 H55 0.9800 .
C56 C57 1.401(3) .
C56 C59 1.475(3) .
C57 C58 1.503(3) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C60 C61 1.381(3) .
C60 C65 1.388(3) .
C61 C62 1.383(3) .
C61 H61 0.9300 .
C62 C63 1.393(3) .
C62 H62 0.9300 .
C63 C64 1.389(3) .
C63 C66 1.535(3) .
C64 C65 1.379(3) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 C67 1.508(4) .
C66 C68 1.510(4) .
C66 C69 1.552(4) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
O5 C70A 1.380(12) .
O5 C70B 1.468(7) .
O5 H5 0.8200 .
C70A C71A 1.485(14) .
C70A H70A 0.9700 .
C70A H70B 0.9700 .
C71A H71A 0.9600 .
C71A H71B 0.9600 .
C71A H71C 0.9600 .
C70B C71B 1.529(7) .
C70B H70C 0.9700 .
C70B H70D 0.9700 .
C71B H71D 0.9600 .
C71B H71E 0.9600 .
C71B H71F 0.9600 .
S1A S1B 1.083(18) .
S1A C72B 1.536(2) .
S1A C72A 1.536(2) .
C72A S1B 1.47(2) 3_665
C72A S1B 1.47(2) .
C72A S1A 1.536(2) 3_665
S1B C72B 1.47(2) .
C72B S1B 1.47(2) 3_665
C72B S1A 1.536(2) 3_665
