#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:13:07 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/47/1554772.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_1554772
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 H57.4 N2 O11.7 S2'
_chemical_formula_weight         2054.63
_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   mixed
_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                 91.316(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4595(4)
_cell_length_b                   25.0584(10)
_cell_length_c                   16.2556(7)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.8430
_cell_measurement_theta_min      2.3640
_cell_volume                     4259.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.052
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58251
_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            black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+5.7913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7201
_reflns_number_total             9738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qo00188c2.cif
_cod_data_source_block           3_CCDC3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C143 H57.40 N2 O11.70 S2'
_cod_database_code               1554772
_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
S1 S 0.5730(2) 0.48292(9) -0.07589(12) 0.1541(9) Uani 1 1 d . . .
C70 C 0.5000 0.5000 0.0000 0.123(4) Uani 1 2 d S . P
O1 O 0.25101(19) 0.37757(9) 0.17897(15) 0.0512(6) Uani 1 1 d . . .
H1 H 0.2363 0.3999 0.2144 0.077 Uiso 1 1 calc R U .
O2 O 0.1845(2) 0.44698(11) 0.28513(15) 0.0593(7) Uani 1 1 d . . .
H2 H 0.2296 0.4527 0.3261 0.089 Uiso 1 1 calc R U .
O3 O 0.32312(18) 0.45128(7) 0.41581(12) 0.0350(4) Uani 1 1 d . . .
H3 H 0.3602 0.4800 0.4194 0.052 Uiso 1 1 calc R U .
O4 O 0.59630(16) 0.44004(7) 0.41398(11) 0.0319(4) Uani 1 1 d . . .
N2 N 0.56553(18) 0.41667(8) 0.27772(12) 0.0245(4) Uani 1 1 d . . .
C1 C -0.0556(2) 0.22474(10) 0.57403(15) 0.0275(5) Uani 1 1 d . . .
C2 C -0.1632(2) 0.25134(11) 0.53451(16) 0.0297(6) Uani 1 1 d . . .
C3 C -0.1877(2) 0.22575(12) 0.45617(16) 0.0338(6) Uani 1 1 d . . .
C4 C -0.0955(3) 0.18331(11) 0.44714(17) 0.0347(6) Uani 1 1 d . . .
C5 C -0.0144(2) 0.18242(10) 0.52001(16) 0.0309(6) Uani 1 1 d . . .
C6 C 0.1156(3) 0.17089(10) 0.51405(18) 0.0349(6) Uani 1 1 d . . .
C7 C 0.2079(2) 0.20128(11) 0.56115(18) 0.0353(6) Uani 1 1 d . . .
C8 C 0.1690(2) 0.24221(11) 0.61275(15) 0.0320(6) Uani 1 1 d . . .
C9 C 0.0342(2) 0.25385(10) 0.61969(14) 0.0289(5) Uani 1 1 d . . .
C10 C 0.0206(3) 0.31084(11) 0.62734(15) 0.0326(6) Uani 1 1 d . . .
C11 C -0.0818(3) 0.33654(11) 0.58985(17) 0.0349(6) Uani 1 1 d . . .
C12 C -0.1757(2) 0.30636(11) 0.54208(17) 0.0344(6) Uani 1 1 d . . .
C13 C -0.2129(2) 0.33782(12) 0.4712(2) 0.0418(7) Uani 1 1 d . . .
C14 C -0.2364(2) 0.31301(14) 0.3962(2) 0.0444(8) Uani 1 1 d . . .
C15 C -0.2240(2) 0.25616(13) 0.38850(18) 0.0411(7) Uani 1 1 d . . .
C16 C -0.1700(3) 0.24489(15) 0.30825(17) 0.0473(8) Uani 1 1 d . . .
C17 C -0.0821(3) 0.20428(14) 0.30034(17) 0.0456(8) Uani 1 1 d . . .
C18 C -0.0434(3) 0.17276(11) 0.37061(18) 0.0408(7) Uani 1 1 d . . .
C19 C 0.0918(3) 0.16152(11) 0.3644(2) 0.0425(7) Uani 1 1 d . . .
C20 C 0.1687(3) 0.16028(10) 0.4342(2) 0.0409(7) Uani 1 1 d . . .
C21 C 0.2937(3) 0.18422(10) 0.4327(2) 0.0405(7) Uani 1 1 d . . .
C22 C 0.3191(2) 0.20936(11) 0.51126(19) 0.0358(6) Uani 1 1 d . . .
C23 C 0.3831(2) 0.25739(11) 0.51423(17) 0.0332(6) Uani 1 1 d . . .
C24 C 0.3429(2) 0.30045(11) 0.56520(16) 0.0324(6) Uani 1 1 d . . .
C25 C 0.2377(2) 0.29231(11) 0.61486(15) 0.0326(6) Uani 1 1 d . . .
C26 C 0.1477(3) 0.33420(11) 0.62419(15) 0.0339(6) Uani 1 1 d . . .
C27 C 0.1675(3) 0.38160(11) 0.58243(16) 0.0342(6) Uani 1 1 d . . .
C28 C 0.0611(3) 0.40853(10) 0.54349(18) 0.0380(7) Uani 1 1 d . . .
C29 C -0.0612(3) 0.38672(11) 0.54713(19) 0.0397(7) Uani 1 1 d . . .
C30 C -0.1410(3) 0.38719(12) 0.4749(2) 0.0446(8) Uani 1 1 d . . .
C31 C -0.0935(3) 0.40924(12) 0.4027(2) 0.0468(8) Uani 1 1 d . . .
C32 C -0.1185(2) 0.38345(14) 0.3247(2) 0.0496(9) Uani 1 1 d . . .
C33 C -0.1890(2) 0.33673(15) 0.3208(2) 0.0506(9) Uani 1 1 d . . .
C34 C -0.1490(3) 0.29489(15) 0.26785(19) 0.0504(9) Uani 1 1 d . . .
C35 C -0.0396(3) 0.30289(15) 0.22122(17) 0.0494(9) Uani 1 1 d . . .
C36 C 0.0519(3) 0.26081(14) 0.21270(17) 0.0473(8) Uani 1 1 d . . .
C37 C 0.0306(3) 0.21262(13) 0.25091(17) 0.0469(8) Uani 1 1 d . . .
C38 C 0.1360(3) 0.18711(12) 0.28971(19) 0.0440(8) Uani 1 1 d . . .
C39 C 0.2560(3) 0.21149(11) 0.28905(18) 0.0407(7) Uani 1 1 d . . .
C40 C 0.3340(3) 0.20899(10) 0.36126(19) 0.0377(7) Uani 1 1 d . . .
C41 C 0.4082(2) 0.25704(10) 0.36470(17) 0.0310(6) Uani 1 1 d . . .
C42 C 0.4331(2) 0.28113(10) 0.44060(17) 0.0297(6) Uani 1 1 d . . .
C43 C 0.4407(2) 0.33689(10) 0.44753(15) 0.0264(5) Uani 1 1 d . . .
C44 C 0.3684(2) 0.35150(10) 0.52367(15) 0.0279(5) Uani 1 1 d . . .
C45 C 0.2824(3) 0.39204(10) 0.53539(15) 0.0311(6) Uani 1 1 d . . .
C46 C 0.2504(3) 0.44319(11) 0.48637(17) 0.0366(6) Uani 1 1 d . . .
H46 H 0.2636 0.4739 0.5230 0.044 Uiso 1 1 calc R U .
C47 C 0.1055(3) 0.43620(10) 0.47099(19) 0.0374(7) Uani 1 1 d . . .
C48 C 0.0291(3) 0.43609(11) 0.4008(2) 0.0438(8) Uani 1 1 d . . .
C49 C 0.0567(3) 0.44236(13) 0.3081(2) 0.0514(9) Uani 1 1 d . . .
H49 H 0.0115 0.4743 0.2883 0.062 Uiso 1 1 calc R U .
C50 C -0.0118(3) 0.39349(14) 0.2704(2) 0.0468(8) Uani 1 1 d . U .
C51 C 0.0257(3) 0.35379(14) 0.21835(18) 0.0444(8) Uani 1 1 d . U .
C52 C 0.1509(3) 0.34157(14) 0.17387(18) 0.0469(8) Uani 1 1 d . . .
H52 H 0.1281 0.3382 0.1153 0.056 Uiso 1 1 calc R U .
C53 C 0.1776(3) 0.28499(13) 0.20531(16) 0.0413(7) Uani 1 1 d . . .
C54 C 0.2805(3) 0.26190(11) 0.24608(16) 0.0359(6) Uani 1 1 d . . .
C55 C 0.3911(2) 0.28757(10) 0.29230(16) 0.0304(6) Uani 1 1 d . . .
C56 C 0.4524(2) 0.33788(10) 0.29691(15) 0.0264(5) Uani 1 1 d . . .
C57 C 0.4751(2) 0.36196(10) 0.37333(15) 0.0243(5) Uani 1 1 d . . .
C58 C 0.5495(2) 0.41134(10) 0.36092(15) 0.0253(5) Uani 1 1 d . . .
C59 C 0.5142(2) 0.37112(10) 0.23172(15) 0.0282(5) Uani 1 1 d . . .
H59A H 0.5819 0.3515 0.2053 0.034 Uiso 1 1 calc R U .
H59B H 0.4520 0.3825 0.1902 0.034 Uiso 1 1 calc R U .
C60 C 0.6473(2) 0.45438(9) 0.24011(15) 0.0237(5) Uani 1 1 d . . .
C61 C 0.7060(2) 0.44221(10) 0.16670(16) 0.0299(5) Uani 1 1 d . . .
H61 H 0.6906 0.4094 0.1417 0.036 Uiso 1 1 calc R U .
C62 C 0.7871(2) 0.47844(10) 0.13043(16) 0.0317(6) Uani 1 1 d . . .
H62 H 0.8262 0.4692 0.0816 0.038 Uiso 1 1 calc R U .
C63 C 0.8119(2) 0.52825(10) 0.16502(16) 0.0300(5) Uani 1 1 d . . .
C64 C 0.7497(3) 0.53986(11) 0.23751(17) 0.0390(7) Uani 1 1 d . . .
H64 H 0.7628 0.5731 0.2618 0.047 Uiso 1 1 calc R U .
C65 C 0.6691(3) 0.50394(11) 0.27505(17) 0.0370(6) Uani 1 1 d . . .
H65 H 0.6297 0.5132 0.3237 0.044 Uiso 1 1 calc R U .
C66 C 0.9027(3) 0.56768(11) 0.12360(18) 0.0389(7) Uani 1 1 d . . .
C67 C 0.8551(4) 0.57842(15) 0.0343(2) 0.0628(10) Uani 1 1 d . . .
H67A H 0.8536 0.5455 0.0040 0.094 Uiso 1 1 calc R U .
H67B H 0.9116 0.6032 0.0085 0.094 Uiso 1 1 calc R U .
H67C H 0.7704 0.5932 0.0349 0.094 Uiso 1 1 calc R U .
C68 C 1.0359(3) 0.54421(16) 0.1224(3) 0.0711(12) Uani 1 1 d . . .
H68A H 1.0710 0.5430 0.1775 0.107 Uiso 1 1 calc R U .
H68B H 1.0892 0.5660 0.0888 0.107 Uiso 1 1 calc R U .
H68C H 1.0320 0.5087 0.1002 0.107 Uiso 1 1 calc R U .
C69 C 0.9015(4) 0.62177(13) 0.1653(3) 0.0641(11) Uani 1 1 d . . .
H69A H 0.8148 0.6334 0.1711 0.096 Uiso 1 1 calc R U .
H69B H 0.9469 0.6471 0.1326 0.096 Uiso 1 1 calc R U .
H69C H 0.9422 0.6191 0.2187 0.096 Uiso 1 1 calc R U .
O5 O 0.0947(2) 0.29431(10) 0.42164(15) 0.0451(9) Uani 0.851(8) 1 d D . P
H5A H 0.086(4) 0.3000(14) 0.3652(11) 0.054 Uiso 0.851(8) 1 d D U P
H5B H 0.144(3) 0.3224(12) 0.4433(19) 0.054 Uiso 0.851(8) 1 d D U P
O6 O 0.4324(2) 0.54447(8) 0.42460(12) 0.0422(5) Uani 1 1 d . . .
H6 H 0.4262 0.5557 0.4717 0.063 Uiso 1 1 calc R U .
C71 C 0.3896(3) 0.58437(12) 0.36783(19) 0.0472(7) Uani 1 1 d . . .
H71A H 0.3363 0.6096 0.3965 0.057 Uiso 1 1 calc R U .
H71B H 0.4633 0.6036 0.3482 0.057 Uiso 1 1 calc R U .
C72 C 0.3197(7) 0.56407(17) 0.2995(3) 0.134(3) Uani 1 1 d . . .
H72A H 0.3741 0.5416 0.2677 0.201 Uiso 1 1 calc R U .
H72B H 0.2892 0.5931 0.2660 0.201 Uiso 1 1 calc R U .
H72C H 0.2484 0.5437 0.3183 0.201 Uiso 1 1 calc R U .
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
S1 C70 S1 180.00(8) 3_665
C52 O1 H1 109.5 .
C49 O2 H2 109.5 .
C46 O3 H3 109.5 .
C58 N2 C60 125.2(2) .
C58 N2 C59 112.13(19) .
C60 N2 C59 121.13(19) .
C9 C1 C2 120.3(2) .
C9 C1 C5 120.0(2) .
C2 C1 C5 107.9(2) .
C12 C2 C3 120.2(2) .
C12 C2 C1 119.4(2) .
C3 C2 C1 107.9(2) .
C15 C3 C2 119.8(3) .
C15 C3 C4 119.7(3) .
C2 C3 C4 108.1(2) .
C18 C4 C5 119.7(3) .
C18 C4 C3 120.3(3) .
C5 C4 C3 108.0(2) .
C6 C5 C4 120.1(2) .
C6 C5 C1 119.8(2) .
C4 C5 C1 108.0(2) .
C5 C6 C7 119.8(2) .
C5 C6 C20 119.6(3) .
C7 C6 C20 107.9(2) .
C8 C7 C6 120.7(2) .
C8 C7 C22 119.0(2) .
C6 C7 C22 108.3(3) .
C7 C8 C9 119.6(2) .
C7 C8 C25 120.2(2) .
C9 C8 C25 107.9(2) .
C1 C9 C10 119.9(2) .
C1 C9 C8 120.0(2) .
C10 C9 C8 107.8(2) .
C11 C10 C9 120.1(2) .
C11 C10 C26 119.8(2) .
C9 C10 C26 107.7(2) .
C10 C11 C12 120.2(2) .
C10 C11 C29 119.5(2) .
C12 C11 C29 107.5(3) .
C2 C12 C13 119.7(3) .
C2 C12 C11 120.0(2) .
C13 C12 C11 108.0(2) .
C14 C13 C12 119.8(3) .
C14 C13 C30 120.1(3) .
C12 C13 C30 107.6(3) .
C13 C14 C15 120.5(3) .
C13 C14 C33 120.0(3) .
C15 C14 C33 107.3(3) .
C3 C15 C14 120.0(3) .
C3 C15 C16 119.9(3) .
C14 C15 C16 107.9(3) .
C17 C16 C34 119.5(3) .
C17 C16 C15 119.9(3) .
C34 C16 C15 107.9(3) .
C16 C17 C18 120.5(3) .
C16 C17 C37 119.7(3) .
C18 C17 C37 107.4(3) .
C4 C18 C17 119.7(3) .
C4 C18 C19 120.1(3) .
C17 C18 C19 108.0(3) .
C20 C19 C18 120.0(3) .
C20 C19 C38 120.4(3) .
C18 C19 C38 107.6(3) .
C19 C20 C21 119.3(3) .
C19 C20 C6 120.4(3) .
C21 C20 C6 107.9(3) .
C40 C21 C20 119.6(3) .
C40 C21 C22 119.4(3) .
C20 C21 C22 108.3(2) .
C23 C22 C21 119.4(2) .
C23 C22 C7 119.9(3) .
C21 C22 C7 107.5(2) .
C22 C23 C24 122.1(2) .
C22 C23 C42 121.0(3) .
C24 C23 C42 106.6(2) .
C25 C24 C23 118.1(2) .
C25 C24 C44 123.1(3) .
C23 C24 C44 109.3(2) .
C24 C25 C26 119.2(2) .
C24 C25 C8 120.7(3) .
C26 C25 C8 108.3(2) .
C27 C26 C25 118.3(2) .
C27 C26 C10 120.6(3) .
C25 C26 C10 108.3(2) .
C26 C27 C28 119.7(2) .
C26 C27 C45 122.9(3) .
C28 C27 C45 108.9(2) .
C29 C28 C27 120.0(3) .
C29 C28 C47 122.1(3) .
C27 C28 C47 108.9(2) .
C28 C29 C30 118.8(3) .
C28 C29 C11 120.3(3) .
C30 C29 C11 108.1(3) .
C31 C30 C29 118.9(3) .
C31 C30 C13 119.7(3) .
C29 C30 C13 108.8(3) .
C30 C31 C32 120.0(3) .
C30 C31 C48 122.1(3) .
C32 C31 C48 109.4(3) .
C33 C32 C31 120.4(3) .
C33 C32 C50 122.1(4) .
C31 C32 C50 109.2(3) .
C32 C33 C34 119.1(3) .
C32 C33 C14 119.8(3) .
C34 C33 C14 108.5(3) .
C35 C34 C33 118.4(3) .
C35 C34 C16 120.6(3) .
C33 C34 C16 108.4(3) .
C34 C35 C36 120.2(3) .
C34 C35 C51 122.3(4) .
C36 C35 C51 109.2(3) .
C37 C36 C35 119.1(3) .
C37 C36 C53 123.9(3) .
C35 C36 C53 107.9(3) .
C36 C37 C38 117.8(3) .
C36 C37 C17 121.0(3) .
C38 C37 C17 108.8(3) .
C39 C38 C37 119.5(3) .
C39 C38 C19 120.1(3) .
C37 C38 C19 108.2(3) .
C38 C39 C40 118.4(3) .
C38 C39 C54 123.1(3) .
C40 C39 C54 109.2(2) .
C21 C40 C39 122.2(3) .
C21 C40 C41 121.1(3) .
C39 C40 C41 107.2(2) .
C42 C41 C55 121.4(2) .
C42 C41 C40 119.3(2) .
C55 C41 C40 111.4(3) .
C41 C42 C43 120.8(2) .
C41 C42 C23 119.4(2) .
C43 C42 C23 111.3(2) .
C42 C43 C57 112.9(2) .
C42 C43 C44 106.2(2) .
C57 C43 C44 137.2(2) .
C45 C44 C24 116.9(2) .
C45 C44 C43 129.4(2) .
C24 C44 C43 105.3(2) .
C44 C45 C27 119.3(2) .
C44 C45 C46 132.7(2) .
C27 C45 C46 104.3(2) .
O3 C46 C47 115.7(2) .
O3 C46 C45 115.2(2) .
C47 C46 C45 101.0(2) .
O3 C46 H46 108.2 .
C47 C46 H46 108.2 .
C45 C46 H46 108.2 .
C48 C47 C28 118.8(3) .
C48 C47 C46 133.2(3) .
C28 C47 C46 104.7(3) .
C47 C48 C31 118.7(3) .
C47 C48 C49 133.5(3) .
C31 C48 C49 104.6(3) .
O2 C49 C50 113.5(3) .
O2 C49 C48 117.9(3) .
C50 C49 C48 102.2(2) .
O2 C49 H49 107.6 .
C50 C49 H49 107.6 .
C48 C49 H49 107.6 .
C51 C50 C32 118.8(3) .
C51 C50 C49 133.4(3) .
C32 C50 C49 104.6(3) .
C50 C51 C35 118.6(3) .
C50 C51 C52 133.9(3) .
C35 C51 C52 104.3(3) .
O1 C52 C53 116.9(3) .
O1 C52 C51 119.5(3) .
C53 C52 C51 100.3(2) .
O1 C52 H52 106.4 .
C53 C52 H52 106.4 .
C51 C52 H52 106.4 .
C54 C53 C36 118.8(3) .
C54 C53 C52 133.2(2) .
C36 C53 C52 104.8(3) .
C53 C54 C39 116.6(2) .
C53 C54 C55 129.9(3) .
C39 C54 C55 105.7(3) .
C41 C55 C56 113.0(2) .
C41 C55 C54 105.3(2) .
C56 C55 C54 138.3(3) .
C57 C56 C55 120.0(2) .
C57 C56 C59 108.7(2) .
C55 C56 C59 131.1(2) .
C56 C57 C43 121.7(2) .
C56 C57 C58 108.6(2) .
C43 C57 C58 129.3(2) .
O4 C58 N2 125.8(2) .
O4 C58 C57 127.0(2) .
N2 C58 C57 107.0(2) .
N2 C59 C56 103.34(19) .
N2 C59 H59A 111.1 .
C56 C59 H59A 111.1 .
N2 C59 H59B 111.1 .
C56 C59 H59B 111.1 .
H59A C59 H59B 109.1 .
C65 C60 C61 118.6(2) .
C65 C60 N2 121.0(2) .
C61 C60 N2 120.4(2) .
C62 C61 C60 120.6(2) .
C62 C61 H61 119.7 .
C60 C61 H61 119.7 .
C61 C62 C63 121.8(2) .
C61 C62 H62 119.1 .
C63 C62 H62 119.1 .
C64 C63 C62 116.4(2) .
C64 C63 C66 122.9(2) .
C62 C63 C66 120.7(2) .
C65 C64 C63 122.6(2) .
C65 C64 H64 118.7 .
C63 C64 H64 118.7 .
C60 C65 C64 120.0(2) .
C60 C65 H65 120.0 .
C64 C65 H65 120.0 .
C68 C66 C69 111.7(3) .
C68 C66 C63 109.5(2) .
C69 C66 C63 111.6(2) .
C68 C66 C67 109.4(3) .
C69 C66 C67 105.0(3) .
C63 C66 C67 109.5(3) .
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 .
H5A O5 H5B 107(2) .
C71 O6 H6 109.5 .
C72 C71 O6 114.0(3) .
C72 C71 H71A 108.8 .
O6 C71 H71A 108.8 .
C72 C71 H71B 108.8 .
O6 C71 H71B 108.8 .
H71A C71 H71B 107.7 .
C71 C72 H72A 109.5 .
C71 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C71 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C70 1.527(2) .
C70 S1 1.527(2) 3_665
O1 C52 1.383(3) .
O1 H1 0.8200 .
O2 C49 1.400(4) .
O2 H2 0.8200 .
O3 C46 1.405(3) .
O3 H3 0.8200 .
O4 C58 1.217(3) .
N2 C58 1.373(3) .
N2 C60 1.422(3) .
N2 C59 1.460(3) .
C1 C9 1.391(3) .
C1 C2 1.446(4) .
C1 C5 1.449(4) .
C2 C12 1.391(4) .
C2 C3 1.443(4) .
C3 C15 1.384(4) .
C3 C4 1.446(4) .
C4 C18 1.395(4) .
C4 C5 1.441(4) .
C5 C6 1.395(4) .
C6 C7 1.437(4) .
C6 C20 1.448(4) .
C7 C8 1.392(4) .
C7 C22 1.447(4) .
C8 C9 1.447(4) .
C8 C25 1.446(4) .
C9 C10 1.441(4) .
C10 C11 1.380(4) .
C10 C26 1.454(4) .
C11 C12 1.451(4) .
C11 C29 1.455(4) .
C12 C13 1.442(4) .
C13 C14 1.385(5) .
C13 C30 1.449(4) .
C14 C15 1.436(5) .
C14 C33 1.459(4) .
C15 C16 1.461(4) .
C16 C17 1.379(5) .
C16 C34 1.434(4) .
C17 C18 1.439(5) .
C17 C37 1.457(4) .
C18 C19 1.448(4) .
C19 C20 1.377(5) .
C19 C38 1.457(4) .
C20 C21 1.440(4) .
C21 C40 1.390(4) .
C21 C22 1.443(5) .
C22 C23 1.377(4) .
C23 C24 1.429(4) .
C23 C42 1.445(4) .
C24 C25 1.395(4) .
C24 C44 1.474(3) .
C25 C26 1.420(4) .
C26 C27 1.386(4) .
C27 C28 1.436(4) .
C27 C45 1.463(3) .
C28 C29 1.394(4) .
C28 C47 1.453(4) .
C29 C30 1.424(5) .
C30 C31 1.399(4) .
C31 C32 1.442(5) .
C31 C48 1.450(4) .
C32 C33 1.384(5) .
C32 C50 1.461(4) .
C33 C34 1.425(5) .
C34 C35 1.402(4) .
C35 C36 1.433(5) .
C35 C51 1.448(4) .
C36 C37 1.378(5) .
C36 C53 1.456(4) .
C37 C38 1.410(5) .
C38 C39 1.397(4) .
C39 C40 1.415(5) .
C39 C54 1.469(4) .
C40 C41 1.433(4) .
C41 C42 1.393(4) .
C41 C55 1.411(4) .
C42 C43 1.404(4) .
C43 C57 1.414(3) .
C43 C44 1.510(3) .
C44 C45 1.373(4) .
C45 C46 1.542(4) .
C46 C47 1.541(4) .
C46 H46 0.9800 .
C47 C48 1.377(5) .
C48 C49 1.550(5) .
C49 C50 1.539(5) .
C49 H49 0.9800 .
C50 C51 1.369(5) .
C51 C52 1.541(4) .
C52 C53 1.530(5) .
C52 H52 0.9800 .
C53 C54 1.378(4) .
C54 C55 1.509(4) .
C55 C56 1.416(3) .
C56 C57 1.396(3) .
C56 C59 1.505(3) .
C57 C58 1.478(3) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C65 1.382(4) .
C60 C61 1.388(3) .
C61 C62 1.384(3) .
C61 H61 0.9300 .
C62 C63 1.391(4) .
C62 H62 0.9300 .
C63 C64 1.390(4) .
C63 C66 1.536(3) .
C64 C65 1.385(4) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 C68 1.513(4) .
C66 C69 1.516(4) .
C66 C67 1.548(5) .
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 H5A 0.931(18) .
O5 H5B 0.937(18) .
O6 C71 1.426(4) .
O6 H6 0.8200 .
C71 C72 1.410(5) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
