#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:13:41 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158258.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_7158258
loop_
_publ_author_name
'Landovský, Tomáš'
'Babor, Martin'
'Čejka, Jan'
'Eigner, Václav'
'Dvořáková, Hana'
'Krupička, Martin'
'Lhoták, Pavel'
_publ_section_title
;
 Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
;
_journal_issue                   37
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8075
_journal_page_last               8085
_journal_paper_doi               10.1039/d1ob01487k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C53 H65 N O12 S5, 2.302(C H3 N O2)'
_chemical_formula_sum            'C55.3 H71.91 N3.3 O16.6 S5'
_chemical_formula_weight         1208.96
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-03-12 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.9881(10)
_cell_angle_beta                 105.9354(10)
_cell_angle_gamma                114.8298(12)
_cell_formula_units_Z            2
_cell_length_a                   13.12948(15)
_cell_length_b                   14.11541(19)
_cell_length_c                   19.1344(2)
_cell_measurement_reflns_used    32551
_cell_measurement_temperature    95
_cell_measurement_theta_max      73.99
_cell_measurement_theta_min      3.85
_cell_volume                     3010.41(8)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_unetI/netI     0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52998
_diffrn_reflns_theta_full        69.729
_diffrn_reflns_theta_max         74.180
_diffrn_reflns_theta_min         2.469
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1279.342
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         12048
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.0007216
_refine_ls_shift/su_mean         0.0000462
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.91P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0761
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0761
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                11299
_reflns_number_total             12050
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.22
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0299
_oxford_refine_ls_scale          4.16(3)
_oxford_reflns_number_all        12048
_cod_data_source_file            d1ob01487k2.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158257--7158261.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C55.30 H71.91 N3.30 O16.60 S5'
_cod_database_code               7158258
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0299
_oxford_refine_ls_wr_factor_all  0.0761
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.41490(11) -0.03090(10) 0.09371(7) 0.0136 1.0000 Uani . . . . . .
S2 S 0.54953(3) -0.02549(2) 0.151920(16) 0.0135 1.0000 Uani . . . . . .
C3 C 0.59262(11) 0.05461(10) 0.24157(7) 0.0141 1.0000 Uani . . . . . .
C4 C 0.70684(11) 0.14096(10) 0.27105(7) 0.0151 1.0000 Uani . . . . . .
C5 C 0.75549(11) 0.19956(10) 0.34485(7) 0.0145 1.0000 Uani . . . . . .
C6 C 0.68147(11) 0.16607(10) 0.38898(7) 0.0143 1.0000 Uani . . . . . .
C7 C 0.56736(11) 0.07853(10) 0.35907(7) 0.0135 1.0000 Uani . . . . . .
O8 O 0.49668(8) 0.03613(7) 0.40169(5) 0.0156 1.0000 Uani . . . . . .
C9 C 0.49320(11) 0.10516(10) 0.45593(7) 0.0137 1.0000 Uani . . . . . .
C10 C 0.38433(11) 0.07156(10) 0.46691(7) 0.0145 1.0000 Uani . . . . . .
C11 C 0.37164(11) 0.13269(10) 0.52191(7) 0.0151 1.0000 Uani . . . . . .
C12 C 0.47183(11) 0.22848(10) 0.56394(7) 0.0157 1.0000 Uani . . . . . .
C13 C 0.57999(11) 0.26257(10) 0.55170(7) 0.0147 1.0000 Uani . . . . . .
S14 S 0.68569(3) 0.39739(2) 0.598038(16) 0.0146 1.0000 Uani . . . . . .
C15 C 0.62489(12) 0.47024(10) 0.54231(7) 0.0192 1.0000 Uani . . . . . .
C16 C 0.58716(12) 0.42598(10) 0.45972(7) 0.0176 1.0000 Uani . . . . . .
C17 C 0.66320(12) 0.46648(12) 0.41985(8) 0.0247 1.0000 Uani . . . . . .
C18 C 0.62541(13) 0.41601(14) 0.34527(8) 0.0293 1.0000 Uani . . . . . .
C19 C 0.51515(12) 0.32628(13) 0.31404(8) 0.0239 1.0000 Uani . . . . . .
C20 C 0.44243(11) 0.29412(10) 0.35705(7) 0.0171 1.0000 Uani . . . . . .
C21 C 0.31825(12) 0.20184(10) 0.32501(7) 0.0181 1.0000 Uani . . . . . .
S22 S 0.21230(3) 0.24270(2) 0.276028(16) 0.0141 1.0000 Uani . . . . . .
C23 C 0.25976(10) 0.28299(10) 0.20015(7) 0.0137 1.0000 Uani . . . . . .
C24 C 0.30872(11) 0.39163(10) 0.20028(7) 0.0159 1.0000 Uani . . . . . .
C25 C 0.35665(12) 0.42969(10) 0.14549(7) 0.0184 1.0000 Uani . . . . . .
C26 C 0.35030(11) 0.35471(10) 0.09014(7) 0.0172 1.0000 Uani . . . . . .
C27 C 0.29950(11) 0.24553(10) 0.08950(7) 0.0145 1.0000 Uani . . . . . .
S28 S 0.27818(3) 0.15941(2) 0.007612(16) 0.0140 1.0000 Uani . . . . . .
C29 C 0.29999(11) 0.04875(10) 0.03079(7) 0.0141 1.0000 Uani . . . . . .
C30 C 0.20659(11) -0.05232(10) -0.00662(7) 0.0150 1.0000 Uani . . . . . .
C31 C 0.21379(11) -0.14575(10) 0.00571(7) 0.0145 1.0000 Uani . . . . . .
C32 C 0.31972(11) -0.13287(10) 0.05702(7) 0.0147 1.0000 Uani . . . . . .
C33 C 0.40718(11) 0.06234(10) 0.08190(7) 0.0135 1.0000 Uani . . . . . .
C34 C 0.25599(10) 0.20764(9) 0.14541(7) 0.0133 1.0000 Uani . . . . . .
N35 N 0.47639(10) 0.34344(9) 0.42860(6) 0.0164 1.0000 Uani . . . . . .
C36 C 0.59410(11) 0.19993(10) 0.49752(7) 0.0138 1.0000 Uani . . . . . .
S37 S 0.73177(3) 0.23166(2) 0.484294(17) 0.0167 1.0000 Uani . . . . . .
C38 C 0.51975(11) 0.02259(9) 0.28461(7) 0.0134 1.0000 Uani . . . . . .
O39 O 0.49375(8) 0.16184(7) 0.12348(5) 0.0160 1.0000 Uani . . . . . .
C40 C 0.58574(12) 0.22272(11) 0.09282(8) 0.0217 1.0000 Uani . . . . . .
C41 C 0.65502(14) 0.33383(12) 0.14313(11) 0.0334 1.0000 Uani . . . . . .
O42 O 0.22624(7) 0.10485(7) 0.15267(5) 0.0146 1.0000 Uani . . . . . .
C43 C 0.10132(11) 0.02274(10) 0.11941(7) 0.0161 1.0000 Uani . . . . . .
C44 C 0.09361(12) -0.06858(10) 0.15674(8) 0.0223 1.0000 Uani . . . . . .
O45 O 0.40509(7) -0.05764(7) 0.25324(5) 0.0144 1.0000 Uani . . . . . .
C46 C 0.38084(12) -0.15758(10) 0.27740(7) 0.0178 1.0000 Uani . . . . . .
C47 C 0.24869(13) -0.22821(12) 0.24331(11) 0.0336 1.0000 Uani . . . . . .
O48 O 0.64192(8) 0.02818(7) 0.12145(5) 0.0183 1.0000 Uani . . . . . .
O49 O 0.52262(8) -0.13316(7) 0.16004(5) 0.0181 1.0000 Uani . . . . . .
O50 O 0.80021(8) 0.41958(7) 0.59251(5) 0.0200 1.0000 Uani . . . . . .
O51 O 0.67751(9) 0.41703(7) 0.67086(5) 0.0205 1.0000 Uani . . . . . .
O52 O 0.22814(8) 0.33669(7) 0.32295(5) 0.0185 1.0000 Uani . . . . . .
O53 O 0.09620(8) 0.15043(7) 0.24880(5) 0.0203 1.0000 Uani . . . . . .
O54 O 0.15364(8) 0.11582(7) -0.03735(5) 0.0192 1.0000 Uani . . . . . .
O55 O 0.36570(9) 0.22054(7) -0.02382(5) 0.0204 1.0000 Uani . . . . . .
C56 C 0.88630(11) 0.29010(10) 0.37499(7) 0.0171 1.0000 Uani . . . . . .
C57 C 0.89443(12) 0.39977(11) 0.40208(8) 0.0237 1.0000 Uani . . . . . .
C58 C 0.96204(12) 0.26215(12) 0.43849(8) 0.0254 1.0000 Uani . . . . . .
C59 C 0.94376(12) 0.30299(12) 0.31424(8) 0.0234 1.0000 Uani . . . . . .
C60 C 0.25281(11) 0.10208(11) 0.53500(8) 0.0184 1.0000 Uani . . . . . .
C61 C 0.21554(13) 0.19005(12) 0.52118(10) 0.0289 1.0000 Uani . . . . . .
C62 C 0.15395(13) -0.00485(12) 0.48285(10) 0.0308 1.0000 Uani . . . . . .
C63 C 0.26806(14) 0.09083(14) 0.61580(9) 0.0305 1.0000 Uani . . . . . .
C64 C 0.41332(14) 0.55002(11) 0.14804(8) 0.0257 1.0000 Uani . . . . . .
C65 C 0.31740(16) 0.58707(12) 0.14161(9) 0.0326 1.0000 Uani . . . . . .
C66 C 0.4630(2) 0.57589(13) 0.08469(12) 0.0525 1.0000 Uani . . . . . .
C67 C 0.51598(14) 0.61108(12) 0.22290(10) 0.0324 1.0000 Uani . . . . . .
C68 C 0.10645(11) -0.25524(10) -0.03669(7) 0.0170 1.0000 Uani . . . . . .
C69 C -0.00408(12) -0.26407(11) -0.01901(9) 0.0259 1.0000 Uani . . . . . .
C70 C 0.08103(12) -0.26490(11) -0.12107(8) 0.0227 1.0000 Uani . . . . . .
C71 C 0.12955(13) -0.34797(11) -0.01493(8) 0.0251 1.0000 Uani . . . . . .
C901 C 1.01825(16) 0.69117(16) 0.32417(13) 0.0457 1.0000 Uani . . . . . .
N902 N 0.89274(13) 0.63052(11) 0.31910(8) 0.0341 1.0000 Uani . . . . . .
O903 O 0.86448(14) 0.65728(12) 0.36961(9) 0.0594 1.0000 Uani . . . . . .
O904 O 0.82493(12) 0.55549(10) 0.26538(7) 0.0466 1.0000 Uani . . . . . .
C905 C 0.8196(4) -0.0757(3) 0.2119(2) 0.0348 0.6978(19) Uani D U P 1 1 .
N906 N 0.87512(17) -0.13979(16) 0.24712(11) 0.0320 0.6978(19) Uani D U P 1 1 .
O907 O 0.9565(5) -0.0968(4) 0.3063(2) 0.0502 0.6978(19) Uani D U P 1 1 .
O908 O 0.8373(2) -0.23183(16) 0.21413(13) 0.0577 0.6978(19) Uani D U P 1 1 .
C909 C 0.8443(7) -0.0371(7) 0.2159(4) 0.0306 0.3022(19) Uani D U P 1 2 .
N910 N 0.9320(3) -0.0317(3) 0.2865(2) 0.0280 0.3022(19) Uani D U P 1 2 .
O911 O 0.9647(4) 0.0404(3) 0.3398(2) 0.0396 0.3022(19) Uani D U P 1 2 .
O912 O 0.9624(12) -0.1017(8) 0.2882(5) 0.0412 0.3022(19) Uani D U P 1 2 .
C913 C 0.7944(6) -0.3246(5) 0.1404(3) 0.0461 0.3022(19) Uani D U P 1 3 .
N914 N 0.8535(3) -0.3794(3) 0.1104(2) 0.0352 0.3022(19) Uani D U P 1 3 .
O915 O 0.9583(3) -0.3512(4) 0.1446(2) 0.0510 0.3022(19) Uani D U P 1 3 .
O916 O 0.7954(5) -0.4471(4) 0.0528(3) 0.0681 0.3022(19) Uani D U P 1 3 .
H41 H 0.7528 0.1585 0.2384 0.0171 1.0000 Uiso R . . . . .
H101 H 0.3207 0.0082 0.4367 0.0157 1.0000 Uiso R . . . . .
H121 H 0.4675 0.2721 0.5989 0.0161 1.0000 Uiso R . . . . .
H151 H 0.6893 0.5430 0.5563 0.0219 1.0000 Uiso R . . . . .
H152 H 0.5601 0.4702 0.5550 0.0226 1.0000 Uiso R . . . . .
H171 H 0.7353 0.5264 0.4430 0.0277 1.0000 Uiso R . . . . .
H181 H 0.6731 0.4406 0.3167 0.0333 1.0000 Uiso R . . . . .
H191 H 0.4906 0.2898 0.2658 0.0259 1.0000 Uiso R . . . . .
H211 H 0.2911 0.1738 0.3650 0.0183 1.0000 Uiso R . . . . .
H212 H 0.3161 0.1454 0.2906 0.0188 1.0000 Uiso R . . . . .
H241 H 0.3110 0.4396 0.2387 0.0163 1.0000 Uiso R . . . . .
H261 H 0.3801 0.3752 0.0508 0.0186 1.0000 Uiso R . . . . .
H301 H 0.1363 -0.0568 -0.0409 0.0155 1.0000 Uiso R . . . . .
H321 H 0.3296 -0.1935 0.0671 0.0152 1.0000 Uiso R . . . . .
H401 H 0.6377 0.1886 0.0931 0.0245 1.0000 Uiso R . . . . .
H402 H 0.5461 0.2249 0.0423 0.0245 1.0000 Uiso R . . . . .
H411 H 0.7163 0.3785 0.1260 0.0481 1.0000 Uiso R . . . . .
H412 H 0.6909 0.3327 0.1948 0.0498 1.0000 Uiso R . . . . .
H413 H 0.6020 0.3639 0.1439 0.0482 1.0000 Uiso R . . . . .
H431 H 0.0516 0.0509 0.1295 0.0150 1.0000 Uiso R . . . . .
H432 H 0.0809 0.0025 0.0655 0.0164 1.0000 Uiso R . . . . .
H443 H 0.0150 -0.1277 0.1341 0.0292 1.0000 Uiso R . . . . .
H442 H 0.1113 -0.0451 0.2102 0.0310 1.0000 Uiso R . . . . .
H441 H 0.1501 -0.0939 0.1502 0.0301 1.0000 Uiso R . . . . .
H461 H 0.4063 -0.1436 0.3313 0.0195 1.0000 Uiso R . . . . .
H462 H 0.4236 -0.1901 0.2597 0.0182 1.0000 Uiso R . . . . .
H471 H 0.2278 -0.2958 0.2575 0.0484 1.0000 Uiso R . . . . .
H472 H 0.2079 -0.1955 0.2607 0.0492 1.0000 Uiso R . . . . .
H473 H 0.2220 -0.2406 0.1893 0.0510 1.0000 Uiso R . . . . .
H571 H 0.9768 0.4532 0.4203 0.0343 1.0000 Uiso R . . . . .
H572 H 0.8630 0.4011 0.4423 0.0323 1.0000 Uiso R . . . . .
H573 H 0.8513 0.4196 0.3606 0.0319 1.0000 Uiso R . . . . .
H581 H 1.0437 0.3177 0.4555 0.0337 1.0000 Uiso R . . . . .
H582 H 0.9594 0.1939 0.4206 0.0346 1.0000 Uiso R . . . . .
H583 H 0.9327 0.2570 0.4793 0.0349 1.0000 Uiso R . . . . .
H591 H 1.0228 0.3612 0.3355 0.0339 1.0000 Uiso R . . . . .
H592 H 0.9445 0.2385 0.2968 0.0329 1.0000 Uiso R . . . . .
H593 H 0.9005 0.3234 0.2740 0.0320 1.0000 Uiso R . . . . .
H611 H 0.1394 0.1700 0.5301 0.0414 1.0000 Uiso R . . . . .
H612 H 0.2754 0.2600 0.5541 0.0407 1.0000 Uiso R . . . . .
H613 H 0.2018 0.1973 0.4699 0.0423 1.0000 Uiso R . . . . .
H621 H 0.0813 -0.0221 0.4939 0.0427 1.0000 Uiso R . . . . .
H622 H 0.1754 -0.0628 0.4892 0.0429 1.0000 Uiso R . . . . .
H623 H 0.1387 0.0006 0.4316 0.0434 1.0000 Uiso R . . . . .
H633 H 0.1932 0.0736 0.6221 0.0430 1.0000 Uiso R . . . . .
H632 H 0.3287 0.1575 0.6484 0.0426 1.0000 Uiso R . . . . .
H631 H 0.2925 0.0349 0.6265 0.0431 1.0000 Uiso R . . . . .
H651 H 0.3521 0.6614 0.1397 0.0474 1.0000 Uiso R . . . . .
H652 H 0.2913 0.5792 0.1856 0.0472 1.0000 Uiso R . . . . .
H653 H 0.2494 0.5449 0.0971 0.0468 1.0000 Uiso R . . . . .
H661 H 0.5008 0.6541 0.0888 0.0778 1.0000 Uiso R . . . . .
H662 H 0.5214 0.5496 0.0880 0.0768 1.0000 Uiso R . . . . .
H663 H 0.3973 0.5390 0.0365 0.0773 1.0000 Uiso R . . . . .
H673 H 0.5485 0.6851 0.2226 0.0460 1.0000 Uiso R . . . . .
H672 H 0.5750 0.5867 0.2284 0.0455 1.0000 Uiso R . . . . .
H671 H 0.4843 0.5983 0.2644 0.0446 1.0000 Uiso R . . . . .
H691 H -0.0749 -0.3311 -0.0459 0.0378 1.0000 Uiso R . . . . .
H692 H 0.0096 -0.2591 0.0337 0.0362 1.0000 Uiso R . . . . .
H693 H -0.0238 -0.2085 -0.0316 0.0372 1.0000 Uiso R . . . . .
H703 H 0.0157 -0.3297 -0.1445 0.0326 1.0000 Uiso R . . . . .
H702 H 0.1480 -0.2606 -0.1330 0.0318 1.0000 Uiso R . . . . .
H701 H 0.0660 -0.2083 -0.1347 0.0334 1.0000 Uiso R . . . . .
H711 H 0.0624 -0.4130 -0.0439 0.0368 1.0000 Uiso R . . . . .
H712 H 0.1978 -0.3472 -0.0255 0.0340 1.0000 Uiso R . . . . .
H713 H 0.1420 -0.3451 0.0382 0.0353 1.0000 Uiso R . . . . .
H9011 H 1.0174 0.6902 0.2736 0.0653 1.0000 Uiso R . . . . .
H9012 H 1.0575 0.6519 0.3436 0.0650 1.0000 Uiso R . . . . .
H9013 H 1.0522 0.7632 0.3553 0.0654 1.0000 Uiso R . . . . .
H9053 H 0.7500 -0.1210 0.1700 0.0494 0.6978(19) Uiso R . P 1 1 .
H9052 H 0.8760 -0.0202 0.1962 0.0507 0.6978(19) Uiso R . P 1 1 .
H9051 H 0.7949 -0.0463 0.2452 0.0494 0.6978(19) Uiso R . P 1 1 .
H9091 H 0.8601 -0.0641 0.1734 0.0478 0.3022(19) Uiso R . P 1 2 .
H9092 H 0.8510 0.0330 0.2151 0.0479 0.3022(19) Uiso R . P 1 2 .
H9093 H 0.7646 -0.0869 0.2140 0.0477 0.3022(19) Uiso R . P 1 2 .
H9131 H 0.7645 -0.2934 0.1029 0.0662 0.3022(19) Uiso R . P 1 3 .
H9132 H 0.7305 -0.3765 0.1525 0.0662 0.3022(19) Uiso R . P 1 3 .
H9133 H 0.8521 -0.2710 0.1844 0.0661 0.3022(19) Uiso R . P 1 3 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C32 . 116.89(9) yes
S2 . C1 . C33 . 121.33(9) yes
C32 . C1 . C33 . 121.68(11) yes
C1 . S2 . C3 . 108.78(6) yes
C1 . S2 . O48 . 108.04(6) yes
C3 . S2 . O48 . 107.08(6) yes
C1 . S2 . O49 . 107.03(6) yes
C3 . S2 . O49 . 107.54(6) yes
O48 . S2 . O49 . 118.12(5) yes
S2 . C3 . C4 . 118.15(10) yes
S2 . C3 . C38 . 120.02(9) yes
C4 . C3 . C38 . 121.26(11) yes
C3 . C4 . C5 . 122.59(12) yes
C3 . C4 . H41 . 117.0 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 116.11(11) yes
C4 . C5 . C56 . 119.51(11) yes
C6 . C5 . C56 . 124.26(11) yes
C5 . C6 . C7 . 120.86(11) yes
C5 . C6 . S37 . 121.32(9) yes
C7 . C6 . S37 . 117.80(9) yes
C6 . C7 . O8 . 122.97(11) yes
C6 . C7 . C38 . 121.92(11) yes
O8 . C7 . C38 . 114.96(10) yes
C7 . O8 . C9 . 119.13(9) yes
O8 . C9 . C10 . 115.67(11) yes
O8 . C9 . C36 . 121.26(11) yes
C10 . C9 . C36 . 123.05(11) yes
C9 . C10 . C11 . 120.65(11) yes
C9 . C10 . H101 . 118.4 no
C11 . C10 . H101 . 121.0 no
C10 . C11 . C12 . 117.12(11) yes
C10 . C11 . C60 . 123.19(11) yes
C12 . C11 . C60 . 119.62(11) yes
C11 . C12 . C13 . 121.90(11) yes
C11 . C12 . H121 . 120.6 no
C13 . C12 . H121 . 117.5 no
C12 . C13 . S14 . 114.16(9) yes
C12 . C13 . C36 . 121.20(11) yes
S14 . C13 . C36 . 123.83(10) yes
C13 . S14 . C15 . 101.55(6) yes
C13 . S14 . O50 . 110.00(6) yes
C15 . S14 . O50 . 109.26(6) yes
C13 . S14 . O51 . 107.83(6) yes
C15 . S14 . O51 . 107.99(6) yes
O50 . S14 . O51 . 118.80(6) yes
S14 . C15 . C16 . 112.40(9) yes
S14 . C15 . H151 . 105.0 no
C16 . C15 . H151 . 109.5 no
S14 . C15 . H152 . 109.5 no
C16 . C15 . H152 . 110.9 no
H151 . C15 . H152 . 109.3 no
C15 . C16 . C17 . 121.82(12) yes
C15 . C16 . N35 . 115.14(12) yes
C17 . C16 . N35 . 123.01(12) yes
C16 . C17 . C18 . 118.39(13) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 122.4 no
C17 . C18 . C19 . 119.11(14) yes
C17 . C18 . H181 . 121.1 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 118.61(13) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 121.1 no
C19 . C20 . C21 . 121.39(12) yes
C19 . C20 . N35 . 122.93(12) yes
C21 . C20 . N35 . 115.67(12) yes
C20 . C21 . S22 . 111.75(9) yes
C20 . C21 . H211 . 110.3 no
S22 . C21 . H211 . 105.5 no
C20 . C21 . H212 . 110.4 no
S22 . C21 . H212 . 108.5 no
H211 . C21 . H212 . 110.4 no
C21 . S22 . C23 . 103.23(6) yes
C21 . S22 . O52 . 108.56(6) yes
C23 . S22 . O52 . 107.37(6) yes
C21 . S22 . O53 . 107.99(6) yes
C23 . S22 . O53 . 110.27(6) yes
O52 . S22 . O53 . 118.36(6) yes
S22 . C23 . C24 . 118.06(9) yes
S22 . C23 . C34 . 120.15(9) yes
C24 . C23 . C34 . 121.60(11) yes
C23 . C24 . C25 . 120.88(12) yes
C23 . C24 . H241 . 118.7 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 117.55(11) yes
C24 . C25 . C64 . 119.97(12) yes
C26 . C25 . C64 . 122.47(12) yes
C25 . C26 . C27 . 121.44(12) yes
C25 . C26 . H261 . 121.8 no
C27 . C26 . H261 . 116.8 no
C26 . C27 . S28 . 115.27(10) yes
C26 . C27 . C34 . 121.32(11) yes
S28 . C27 . C34 . 122.96(9) yes
C27 . S28 . C29 . 110.01(6) yes
C27 . S28 . O54 . 105.91(6) yes
C29 . S28 . O54 . 106.19(6) yes
C27 . S28 . O55 . 107.38(6) yes
C29 . S28 . O55 . 109.32(6) yes
O54 . S28 . O55 . 117.87(6) yes
S28 . C29 . C30 . 116.33(9) yes
S28 . C29 . C33 . 121.98(9) yes
C30 . C29 . C33 . 121.65(11) yes
C29 . C30 . C31 . 121.76(11) yes
C29 . C30 . H301 . 118.1 no
C31 . C30 . H301 . 120.2 no
C30 . C31 . C32 . 116.90(11) yes
C30 . C31 . C68 . 119.17(11) yes
C32 . C31 . C68 . 123.93(11) yes
C1 . C32 . C31 . 121.36(11) yes
C1 . C32 . H321 . 118.3 no
C31 . C32 . H321 . 120.3 no
C29 . C33 . C1 . 116.62(11) yes
C29 . C33 . O39 . 120.84(11) yes
C1 . C33 . O39 . 122.17(11) yes
C23 . C34 . C27 . 117.13(11) yes
C23 . C34 . O42 . 120.88(11) yes
C27 . C34 . O42 . 121.40(11) yes
C16 . N35 . C20 . 117.69(12) yes
C13 . C36 . C9 . 116.04(11) yes
C13 . C36 . S37 . 123.92(9) yes
C9 . C36 . S37 . 119.93(9) yes
C6 . S37 . C36 . 100.84(6) yes
C7 . C38 . C3 . 117.21(11) yes
C7 . C38 . O45 . 122.42(11) yes
C3 . C38 . O45 . 120.32(11) yes
C33 . O39 . C40 . 117.43(10) yes
O39 . C40 . C41 . 105.59(11) yes
O39 . C40 . H401 . 109.8 no
C41 . C40 . H401 . 111.2 no
O39 . C40 . H402 . 108.3 no
C41 . C40 . H402 . 110.6 no
H401 . C40 . H402 . 111.3 no
C40 . C41 . H411 . 110.2 no
C40 . C41 . H412 . 111.8 no
H411 . C41 . H412 . 109.2 no
C40 . C41 . H413 . 109.6 no
H411 . C41 . H413 . 109.9 no
H412 . C41 . H413 . 106.0 no
C34 . O42 . C43 . 119.12(9) yes
O42 . C43 . C44 . 105.06(10) yes
O42 . C43 . H431 . 109.3 no
C44 . C43 . H431 . 111.2 no
O42 . C43 . H432 . 109.2 no
C44 . C43 . H432 . 112.9 no
H431 . C43 . H432 . 109.1 no
C43 . C44 . H443 . 109.0 no
C43 . C44 . H442 . 109.7 no
H443 . C44 . H442 . 110.7 no
C43 . C44 . H441 . 111.6 no
H443 . C44 . H441 . 107.2 no
H442 . C44 . H441 . 108.6 no
C38 . O45 . C46 . 115.85(9) yes
O45 . C46 . C47 . 106.50(10) yes
O45 . C46 . H461 . 110.0 no
C47 . C46 . H461 . 110.8 no
O45 . C46 . H462 . 109.0 no
C47 . C46 . H462 . 110.7 no
H461 . C46 . H462 . 109.8 no
C46 . C47 . H471 . 109.9 no
C46 . C47 . H472 . 109.9 no
H471 . C47 . H472 . 108.2 no
C46 . C47 . H473 . 111.3 no
H471 . C47 . H473 . 109.6 no
H472 . C47 . H473 . 107.9 no
C5 . C56 . C57 . 111.93(10) yes
C5 . C56 . C58 . 109.85(11) yes
C57 . C56 . C58 . 110.42(11) yes
C5 . C56 . C59 . 111.46(10) yes
C57 . C56 . C59 . 106.33(11) yes
C58 . C56 . C59 . 106.68(11) yes
C56 . C57 . H571 . 109.1 no
C56 . C57 . H572 . 113.0 no
H571 . C57 . H572 . 107.7 no
C56 . C57 . H573 . 110.1 no
H571 . C57 . H573 . 108.1 no
H572 . C57 . H573 . 108.8 no
C56 . C58 . H581 . 109.1 no
C56 . C58 . H582 . 110.3 no
H581 . C58 . H582 . 108.9 no
C56 . C58 . H583 . 110.3 no
H581 . C58 . H583 . 109.2 no
H582 . C58 . H583 . 109.1 no
C56 . C59 . H591 . 107.6 no
C56 . C59 . H592 . 110.2 no
H591 . C59 . H592 . 111.5 no
C56 . C59 . H593 . 109.3 no
H591 . C59 . H593 . 106.9 no
H592 . C59 . H593 . 111.3 no
C11 . C60 . C61 . 109.10(11) yes
C11 . C60 . C62 . 111.52(11) yes
C61 . C60 . C62 . 109.02(12) yes
C11 . C60 . C63 . 109.50(11) yes
C61 . C60 . C63 . 109.62(12) yes
C62 . C60 . C63 . 108.06(12) yes
C60 . C61 . H611 . 108.6 no
C60 . C61 . H612 . 112.1 no
H611 . C61 . H612 . 108.9 no
C60 . C61 . H613 . 111.8 no
H611 . C61 . H613 . 107.1 no
H612 . C61 . H613 . 108.2 no
C60 . C62 . H621 . 108.8 no
C60 . C62 . H622 . 111.4 no
H621 . C62 . H622 . 109.1 no
C60 . C62 . H623 . 110.3 no
H621 . C62 . H623 . 108.3 no
H622 . C62 . H623 . 108.9 no
C60 . C63 . H633 . 107.0 no
C60 . C63 . H632 . 108.3 no
H633 . C63 . H632 . 110.7 no
C60 . C63 . H631 . 111.6 no
H633 . C63 . H631 . 110.9 no
H632 . C63 . H631 . 108.4 no
C25 . C64 . C65 . 108.31(12) yes
C25 . C64 . C66 . 112.16(12) yes
C65 . C64 . C66 . 109.14(15) yes
C25 . C64 . C67 . 109.37(12) yes
C65 . C64 . C67 . 109.27(12) yes
C66 . C64 . C67 . 108.56(14) yes
C64 . C65 . H651 . 107.7 no
C64 . C65 . H652 . 110.3 no
H651 . C65 . H652 . 109.5 no
C64 . C65 . H653 . 110.0 no
H651 . C65 . H653 . 110.2 no
H652 . C65 . H653 . 109.0 no
C64 . C66 . H661 . 110.1 no
C64 . C66 . H662 . 108.6 no
H661 . C66 . H662 . 110.2 no
C64 . C66 . H663 . 109.1 no
H661 . C66 . H663 . 109.9 no
H662 . C66 . H663 . 109.0 no
C64 . C67 . H673 . 107.0 no
C64 . C67 . H672 . 110.1 no
H673 . C67 . H672 . 111.2 no
C64 . C67 . H671 . 109.5 no
H673 . C67 . H671 . 110.0 no
H672 . C67 . H671 . 109.0 no
C31 . C68 . C69 . 109.62(10) yes
C31 . C68 . C70 . 108.99(10) yes
C69 . C68 . C70 . 109.05(11) yes
C31 . C68 . C71 . 111.80(10) yes
C69 . C68 . C71 . 108.29(11) yes
C70 . C68 . C71 . 109.05(11) yes
C68 . C69 . H691 . 112.6 no
C68 . C69 . H692 . 110.4 no
H691 . C69 . H692 . 107.7 no
C68 . C69 . H693 . 112.6 no
H691 . C69 . H693 . 106.2 no
H692 . C69 . H693 . 107.0 no
C68 . C70 . H703 . 106.6 no
C68 . C70 . H702 . 110.1 no
H703 . C70 . H702 . 111.0 no
C68 . C70 . H701 . 109.2 no
H703 . C70 . H701 . 111.1 no
H702 . C70 . H701 . 108.9 no
C68 . C71 . H711 . 108.3 no
C68 . C71 . H712 . 112.0 no
H711 . C71 . H712 . 107.0 no
C68 . C71 . H713 . 110.1 no
H711 . C71 . H713 . 109.8 no
H712 . C71 . H713 . 109.5 no
N902 . C901 . H9011 . 106.3 no
N902 . C901 . H9012 . 107.0 no
H9011 . C901 . H9012 . 107.1 no
N902 . C901 . H9013 . 108.9 no
H9011 . C901 . H9013 . 113.9 no
H9012 . C901 . H9013 . 113.2 no
C901 . N902 . O903 . 117.54(16) yes
C901 . N902 . O904 . 118.11(16) yes
O903 . N902 . O904 . 124.33(15) yes
N906 . C905 . H9053 . 109.7 no
N906 . C905 . H9052 . 109.5 no
H9053 . C905 . H9052 . 109.9 no
N906 . C905 . H9051 . 110.2 no
H9053 . C905 . H9051 . 106.7 no
H9052 . C905 . H9051 . 110.8 no
C905 . N906 . O907 . 118.0(3) yes
C905 . N906 . O908 . 117.9(2) yes
O907 . N906 . O908 . 124.1(3) yes
N910 . C909 . H9091 . 109.3 no
N910 . C909 . H9092 . 109.2 no
H9091 . C909 . H9092 . 110.6 no
N910 . C909 . H9093 . 108.2 no
H9091 . C909 . H9093 . 108.9 no
H9092 . C909 . H9093 . 110.6 no
C909 . N910 . O911 . 117.6(5) yes
C909 . N910 . O912 . 118.2(5) yes
O911 . N910 . O912 . 124.1(5) yes
N914 . C913 . H9131 . 108.1 no
N914 . C913 . H9132 . 108.7 no
H9131 . C913 . H9132 . 110.5 no
N914 . C913 . H9133 . 108.4 no
H9131 . C913 . H9133 . 111.2 no
H9132 . C913 . H9133 . 109.9 no
C913 . N914 . O915 . 117.9(4) yes
C913 . N914 . O916 . 117.9(4) yes
O915 . N914 . O916 . 124.2(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.7782(12) yes
C1 . C32 . 1.3994(17) yes
C1 . C33 . 1.3944(17) yes
S2 . C3 . 1.7703(12) yes
S2 . O48 . 1.4417(9) yes
S2 . O49 . 1.4419(9) yes
C3 . C4 . 1.3905(17) yes
C3 . C38 . 1.3899(17) yes
C4 . C5 . 1.3943(18) yes
C4 . H41 . 0.961 no
C5 . C6 . 1.4197(17) yes
C5 . C56 . 1.5492(16) yes
C6 . C7 . 1.3966(17) yes
C6 . S37 . 1.7750(13) yes
C7 . O8 . 1.3850(15) yes
C7 . C38 . 1.3947(17) yes
O8 . C9 . 1.3843(14) yes
C9 . C10 . 1.3875(17) yes
C9 . C36 . 1.3876(17) yes
C10 . C11 . 1.3925(17) yes
C10 . H101 . 0.921 no
C11 . C12 . 1.3934(18) yes
C11 . C60 . 1.5332(17) yes
C12 . C13 . 1.3897(17) yes
C12 . H121 . 0.900 no
C13 . S14 . 1.7739(12) yes
C13 . C36 . 1.4052(17) yes
S14 . C15 . 1.8011(13) yes
S14 . O50 . 1.4378(9) yes
S14 . O51 . 1.4388(10) yes
C15 . C16 . 1.5072(18) yes
C15 . H151 . 0.970 no
C15 . H152 . 0.946 no
C16 . C17 . 1.386(2) yes
C16 . N35 . 1.3446(17) yes
C17 . C18 . 1.388(2) yes
C17 . H171 . 0.917 no
C18 . C19 . 1.382(2) yes
C18 . H181 . 0.922 no
C19 . C20 . 1.3884(19) yes
C19 . H191 . 0.915 no
C20 . C21 . 1.5032(18) yes
C20 . N35 . 1.3401(17) yes
C21 . S22 . 1.7883(13) yes
C21 . H211 . 0.977 no
C21 . H212 . 0.974 no
S22 . C23 . 1.7784(13) yes
S22 . O52 . 1.4381(9) yes
S22 . O53 . 1.4387(9) yes
C23 . C24 . 1.3912(17) yes
C23 . C34 . 1.4017(17) yes
C24 . C25 . 1.4000(19) yes
C24 . H241 . 0.941 no
C25 . C26 . 1.3897(18) yes
C25 . C64 . 1.5314(17) yes
C26 . C27 . 1.3961(17) yes
C26 . H261 . 0.952 no
C27 . S28 . 1.7758(13) yes
C27 . C34 . 1.3912(18) yes
S28 . C29 . 1.7734(12) yes
S28 . O54 . 1.4433(9) yes
S28 . O55 . 1.4366(10) yes
C29 . C30 . 1.3866(17) yes
C29 . C33 . 1.3995(17) yes
C30 . C31 . 1.3966(17) yes
C30 . H301 . 0.948 no
C31 . C32 . 1.3921(17) yes
C31 . C68 . 1.5355(16) yes
C32 . H321 . 0.946 no
C33 . O39 . 1.3660(14) yes
C34 . O42 . 1.3659(14) yes
C36 . S37 . 1.7671(12) yes
C38 . O45 . 1.3648(14) yes
O39 . C40 . 1.4651(15) yes
C40 . C41 . 1.5074(19) yes
C40 . H401 . 0.986 no
C40 . H402 . 0.974 no
C41 . H411 . 0.952 no
C41 . H412 . 0.976 no
C41 . H413 . 0.958 no
O42 . C43 . 1.4631(14) yes
C43 . C44 . 1.5074(17) yes
C43 . H431 . 0.946 no
C43 . H432 . 0.976 no
C44 . H443 . 0.958 no
C44 . H442 . 0.977 no
C44 . H441 . 0.979 no
O45 . C46 . 1.4567(14) yes
C46 . C47 . 1.4975(19) yes
C46 . H461 . 0.966 no
C46 . H462 . 0.967 no
C47 . H471 . 0.962 no
C47 . H472 . 0.942 no
C47 . H473 . 0.970 no
C56 . C57 . 1.5387(18) yes
C56 . C58 . 1.5395(19) yes
C56 . C59 . 1.5352(18) yes
C57 . H571 . 0.960 no
C57 . H572 . 0.970 no
C57 . H573 . 0.977 no
C58 . H581 . 0.964 no
C58 . H582 . 0.976 no
C58 . H583 . 0.957 no
C59 . H591 . 0.955 no
C59 . H592 . 0.947 no
C59 . H593 . 0.966 no
C60 . C61 . 1.5320(18) yes
C60 . C62 . 1.5297(19) yes
C60 . C63 . 1.5346(19) yes
C61 . H611 . 0.987 no
C61 . H612 . 0.978 no
C61 . H613 . 0.970 no
C62 . H621 . 0.969 no
C62 . H622 . 0.978 no
C62 . H623 . 0.962 no
C63 . H633 . 0.954 no
C63 . H632 . 0.951 no
C63 . H631 . 0.987 no
C64 . C65 . 1.534(2) yes
C64 . C66 . 1.529(2) yes
C64 . C67 . 1.536(2) yes
C65 . H651 . 0.961 no
C65 . H652 . 0.989 no
C65 . H653 . 0.961 no
C66 . H661 . 0.987 no
C66 . H662 . 0.973 no
C66 . H663 . 0.985 no
C67 . H673 . 0.949 no
C67 . H672 . 0.956 no
C67 . H671 . 0.990 no
C68 . C69 . 1.5366(18) yes
C68 . C70 . 1.5376(19) yes
C68 . C71 . 1.5290(18) yes
C69 . H691 . 0.968 no
C69 . H692 . 0.965 no
C69 . H693 . 0.953 no
C70 . H703 . 0.912 no
C70 . H702 . 0.946 no
C70 . H701 . 0.941 no
C71 . H711 . 0.943 no
C71 . H712 . 0.967 no
C71 . H713 . 0.978 no
C901 . N902 . 1.473(2) yes
C901 . H9011 . 0.962 no
C901 . H9012 . 0.939 no
C901 . H9013 . 0.977 no
N902 . O903 . 1.211(2) yes
N902 . O904 . 1.2194(19) yes
C905 . N906 . 1.481(3) yes
C905 . H9053 . 0.952 no
C905 . H9052 . 0.963 no
C905 . H9051 . 0.929 no
N906 . O907 . 1.210(4) yes
N906 . O908 . 1.215(2) yes
C909 . N910 . 1.487(5) yes
C909 . H9091 . 0.977 no
C909 . H9092 . 0.957 no
C909 . H9093 . 0.973 no
N910 . O911 . 1.212(4) yes
N910 . O912 . 1.212(5) yes
C913 . N914 . 1.482(4) yes
C913 . H9131 . 0.953 no
C913 . H9132 . 0.956 no
C913 . H9133 . 0.956 no
N914 . O915 . 1.216(4) yes
N914 . O916 . 1.205(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . O52 2_666 125 0.97 2.41 3.070(3) yes
C18 . H181 . O904 . 164 0.92 2.49 3.386(3) yes
C21 . H212 . O42 . 125 0.97 2.48 3.138(3) yes
C24 . H241 . O51 2_666 172 0.94 2.47 3.405(3) yes
C40 . H401 . O48 . 137 0.99 2.39 3.182(3) yes
C40 . H402 . O55 . 137 0.97 2.33 3.115(3) yes
C43 . H431 . O53 . 122 0.95 2.36 2.966(3) yes
C44 . H443 . O54 2_555 123 0.96 2.54 3.170(3) yes
C46 . H462 . O49 . 125 0.97 2.59 3.243(3) yes
C58 . H582 . O911 . 162 0.98 2.59 3.531(3) yes
C63 . H633 . O911 2_656 149 0.95 2.38 3.232(3) yes
C66 . H661 . O55 2_665 134 0.99 2.59 3.356(3) yes
C66 . H663 . O916 2_655 161 0.98 2.34 3.291(3) yes
C901 . H9011 . O915 1_565 163 0.96 2.32 3.248(3) yes
C901 . H9012 . O50 2_766 169 0.94 2.56 3.485(3) yes
C905 . H9091 . O54 2_655 148 1.01 2.58 3.476(3) yes
C909 . H9091 . O54 2_655 160 0.98 2.58 3.510(3) yes
C913 . H9131 . O55 2_655 161 0.95 2.57 3.485(3) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-8 0 22 x .
3 -12 17 x .
