#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:55:56 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/77/1567730.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_1567730
loop_
_publ_author_name
'Ravindar, Chinapaka'
'Reddy, S. Thirupathi'
'Sivaramakrishna, Dokku'
'Damera, Deepthi Priyanka'
'Swamy, Musti J.'
_publ_section_title
;
 Base-triggerable lauryl sarcosinate-dodecyl sulfate catanionic liposomes:
 structure, biophysical characterization, and drug entrapment/release
 studies.
;
_journal_issue                   40
_journal_name_full               'Soft matter'
_journal_page_first              7814
_journal_page_last               7826
_journal_paper_doi               10.1039/d2sm00965j
_journal_volume                  18
_journal_year                    2022
_chemical_formula_moiety         'C15 H32 N O2, C12 H25 O4 S'
_chemical_formula_sum            'C27 H57 N O6 S'
_chemical_formula_weight         523.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.104(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   30.686(3)
_cell_length_b                   7.5240(7)
_cell_length_c                   41.837(4)
_cell_measurement_reflns_used    11082
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      1.25
_cell_volume                     9585.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex X-ray diffractometer'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            95982
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Thin
_exptl_crystal_F_000             3480.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         19009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0924P)²+3.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                11082
_reflns_number_total             19009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sm00965j2.cif
_cod_data_source_block           thiru
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 1567730.cif.
;
_cod_original_cell_volume        9585.3(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
H1N H 0.4997(13) 0.301(5) 1.0116(9) 0.096(16) Uiso 1 1 d . . .
H1N1 H 0.5247(9) 0.396(4) 1.0338(7) 0.038(10) Uiso 1 1 d . . .
H2N1 H 0.5224(8) 0.295(4) 0.2007(6) 0.028(8) Uiso 1 1 d . . .
H2N H 0.4962(11) 0.194(4) 0.1762(8) 0.072(12) Uiso 1 1 d . . .
H3N H 0.4720(9) 0.497(4) 0.1330(7) 0.046(10) Uiso 1 1 d . . .
H3N1 H 0.5005(11) 0.600(5) 0.1533(9) 0.083(14) Uiso 1 1 d . . .
O17 O 0.45251(7) 0.4875(3) 0.19297(5) 0.0581(6) Uani 1 1 d . . .
S1 S 0.42079(2) 0.16129(10) 0.115683(18) 0.0433(2) Uani 1 1 d . . .
S2 S 0.57652(2) 0.75070(10) 1.049229(19) 0.0440(2) Uani 1 1 d . . .
S3 S 0.42431(2) 0.12421(10) 0.286414(18) 0.0448(2) Uani 1 1 d . . .
O16 O 0.39821(6) 0.6870(3) 0.18984(5) 0.0536(6) Uani 1 1 d . . .
O7 O 0.60414(6) 0.1617(3) 0.14311(4) 0.0488(5) Uani 1 1 d . . .
O5 O 0.60517(6) 0.2527(3) 0.97774(4) 0.0475(5) Uani 1 1 d . . .
N3 N 0.48034(9) 0.6000(4) 0.13768(7) 0.0430(6) Uani 1 1 d . . .
C25 C 0.56790(9) 0.3115(4) 0.98659(6) 0.0390(7) Uani 1 1 d . . .
O6 O 0.54526(6) 0.4224(3) 0.97267(5) 0.0557(6) Uani 1 1 d . . .
C79 C 0.43251(9) 0.6080(4) 0.17970(7) 0.0386(6) Uani 1 1 d . . .
N2 N 0.51652(9) 0.1937(4) 0.19256(6) 0.0411(6) Uani 1 1 d . . .
N1 N 0.51835(9) 0.3015(4) 1.02720(7) 0.0426(6) Uani 1 1 d . . .
C40 C 0.56674(9) 0.2156(4) 0.15222(7) 0.0399(7) Uani 1 1 d . . .
O8 O 0.54338(7) 0.3257(3) 0.13871(5) 0.0590(6) Uani 1 1 d . . .
O12 O 0.37448(7) 0.1150(3) 0.12636(5) 0.0624(6) Uani 1 1 d . . .
C20 C 0.73128(9) 0.3364(4) 0.87221(7) 0.0522(8) Uani 1 1 d . . .
H20A H 0.7333 0.4646 0.8745 0.063 Uiso 1 1 calc R . .
H20B H 0.7088 0.3108 0.8544 0.063 Uiso 1 1 calc R . .
C38 C 0.65932(9) 0.1763(4) 0.10683(7) 0.0516(8) Uani 1 1 d . . .
H38A H 0.6586 0.0482 0.1043 0.062 Uiso 1 1 calc R . .
H38B H 0.6810 0.2048 0.1250 0.062 Uiso 1 1 calc R . .
C77 C 0.34396(10) 0.7098(4) 0.22631(7) 0.0511(8) Uani 1 1 d . . .
H77A H 0.3215 0.6842 0.2085 0.061 Uiso 1 1 calc R . .
H77B H 0.3480 0.8376 0.2275 0.061 Uiso 1 1 calc R . .
C18 C 0.78965(10) 0.3443(5) 0.83393(7) 0.0567(8) Uani 1 1 d . . .
H18A H 0.7922 0.4721 0.8365 0.068 Uiso 1 1 calc R . .
H18B H 0.7673 0.3213 0.8159 0.068 Uiso 1 1 calc R . .
C65 C 0.32020(10) 0.1315(5) 0.16213(8) 0.0599(9) Uani 1 1 d . . .
H65A H 0.3238 0.0046 0.1657 0.072 Uiso 1 1 calc R . .
H65B H 0.2978 0.1482 0.1439 0.072 Uiso 1 1 calc R . .
C36 C 0.71758(9) 0.2066(4) 0.06887(7) 0.0520(8) Uani 1 1 d . . .
H36A H 0.7391 0.2371 0.0870 0.062 Uiso 1 1 calc R . .
H36B H 0.7181 0.0786 0.0663 0.062 Uiso 1 1 calc R . .
C23 C 0.65991(9) 0.2513(4) 0.94140(7) 0.0466(7) Uani 1 1 d . . .
H23A H 0.6580 0.1228 0.9401 0.056 Uiso 1 1 calc R . .
H23B H 0.6821 0.2816 0.9591 0.056 Uiso 1 1 calc R . .
C63 C 0.26153(11) 0.1416(5) 0.19949(8) 0.0603(9) Uani 1 1 d . . .
H63A H 0.2645 0.0140 0.2023 0.072 Uiso 1 1 calc R . .
H63B H 0.2394 0.1623 0.1812 0.072 Uiso 1 1 calc R . .
O13 O 0.42082(8) 0.3457(3) 0.10825(6) 0.0750(7) Uani 1 1 d . . .
C24 C 0.61674(9) 0.3255(4) 0.94767(6) 0.0471(7) Uani 1 1 d . . .
H24A H 0.6185 0.4540 0.9491 0.057 Uiso 1 1 calc R . .
H24B H 0.5943 0.2948 0.9301 0.057 Uiso 1 1 calc R . .
C66 C 0.36194(11) 0.2058(5) 0.15416(8) 0.0649(9) Uani 1 1 d . . .
H66A H 0.3585 0.3318 0.1497 0.078 Uiso 1 1 calc R . .
H66B H 0.3846 0.1910 0.1723 0.078 Uiso 1 1 calc R . .
O1 O 0.62232(7) 0.8097(3) 1.03935(5) 0.0615(6) Uani 1 1 d . . .
O4 O 0.54482(7) 0.7940(3) 1.02206(6) 0.0741(7) Uani 1 1 d . . .
C41 C 0.55576(9) 0.1168(4) 0.18139(7) 0.0474(7) Uani 1 1 d . . .
H41A H 0.5506 -0.0076 0.1761 0.057 Uiso 1 1 calc R . .
H41B H 0.5802 0.1239 0.1984 0.057 Uiso 1 1 calc R . .
C75 C 0.28545(9) 0.7193(4) 0.26430(7) 0.0511(8) Uani 1 1 d . . .
H75A H 0.2881 0.8474 0.2662 0.061 Uiso 1 1 calc R . .
H75B H 0.2634 0.6939 0.2462 0.061 Uiso 1 1 calc R . .
C54 C 0.36453(11) 0.1753(5) 0.32368(9) 0.0671(10) Uani 1 1 d . . .
H54A H 0.3609 0.2925 0.3141 0.081 Uiso 1 1 calc R . .
H54B H 0.3844 0.1854 0.3435 0.081 Uiso 1 1 calc R . .
C74 C 0.27005(10) 0.6463(4) 0.29456(7) 0.0532(8) Uani 1 1 d . . .
H74A H 0.2925 0.6687 0.3125 0.064 Uiso 1 1 calc R . .
H74B H 0.2667 0.5186 0.2923 0.064 Uiso 1 1 calc R . .
C22 C 0.67333(9) 0.3236(4) 0.91030(7) 0.0511(8) Uani 1 1 d . . .
H22A H 0.6512 0.2906 0.8927 0.061 Uiso 1 1 calc R . .
H22B H 0.6740 0.4523 0.9115 0.061 Uiso 1 1 calc R . .
C76 C 0.32892(10) 0.6441(5) 0.25733(7) 0.0558(8) Uani 1 1 d . . .
H76A H 0.3266 0.5156 0.2564 0.067 Uiso 1 1 calc R . .
H76B H 0.3512 0.6741 0.2751 0.067 Uiso 1 1 calc R . .
C80 C 0.44347(9) 0.6934(4) 0.14929(7) 0.0475(7) Uani 1 1 d . . .
H80A H 0.4181 0.6892 0.1330 0.057 Uiso 1 1 calc R . .
H80B H 0.4512 0.8171 0.1534 0.057 Uiso 1 1 calc R . .
O10 O 0.45558(7) 0.1869(3) 0.31266(5) 0.0639(6) Uani 1 1 d . . .
C61 C 0.20256(11) 0.1467(5) 0.23705(8) 0.0631(9) Uani 1 1 d . . .
H61A H 0.2056 0.0192 0.2400 0.076 Uiso 1 1 calc R . .
H61B H 0.1805 0.1666 0.2187 0.076 Uiso 1 1 calc R . .
C33 C 0.78920(10) 0.3187(5) 0.00088(7) 0.0574(9) Uani 1 1 d . . .
H33A H 0.7900 0.4467 0.0037 0.069 Uiso 1 1 calc R . .
H33B H 0.7673 0.2924 -0.0172 0.069 Uiso 1 1 calc R . .
C35 C 0.73070(9) 0.2927(5) 0.03888(7) 0.0533(8) Uani 1 1 d . . .
H35A H 0.7309 0.4206 0.0417 0.064 Uiso 1 1 calc R . .
H35B H 0.7088 0.2647 0.0209 0.064 Uiso 1 1 calc R . .
C26 C 0.55665(9) 0.2177(4) 1.01611(7) 0.0458(7) Uani 1 1 d . . .
H26A H 0.5504 0.0936 1.0112 0.055 Uiso 1 1 calc R . .
H26B H 0.5814 0.2235 1.0329 0.055 Uiso 1 1 calc R . .
O14 O 0.42285(7) 0.0441(3) 0.08935(5) 0.0719(7) Uani 1 1 d . . .
C21 C 0.71737(9) 0.2586(4) 0.90276(7) 0.0491(8) Uani 1 1 d . . .
H21A H 0.7164 0.1302 0.9008 0.059 Uiso 1 1 calc R . .
H21B H 0.7394 0.2878 0.9207 0.059 Uiso 1 1 calc R . .
C73 C 0.22700(10) 0.7249(5) 0.30228(7) 0.0557(8) Uani 1 1 d . . .
H73A H 0.2305 0.8524 0.3048 0.067 Uiso 1 1 calc R . .
H73B H 0.2047 0.7043 0.2841 0.067 Uiso 1 1 calc R . .
C16 C 0.84763(11) 0.3497(5) 0.79561(8) 0.0649(9) Uani 1 1 d . . .
H16A H 0.8253 0.3250 0.7776 0.078 Uiso 1 1 calc R . .
H16B H 0.8498 0.4778 0.7980 0.078 Uiso 1 1 calc R . .
C39 C 0.61542(10) 0.2405(5) 0.11343(7) 0.0548(8) Uani 1 1 d . . .
H39A H 0.6158 0.3690 0.1154 0.066 Uiso 1 1 calc R . .
H39B H 0.5935 0.2085 0.0957 0.066 Uiso 1 1 calc R . .
C59 C 0.14288(11) 0.1529(5) 0.27407(8) 0.0693(10) Uani 1 1 d . . .
H59A H 0.1457 0.0256 0.2773 0.083 Uiso 1 1 calc R . .
H59B H 0.1211 0.1723 0.2555 0.083 Uiso 1 1 calc R . .
C72 C 0.21092(10) 0.6505(5) 0.33221(7) 0.0574(8) Uani 1 1 d . . .
H72A H 0.2333 0.6701 0.3504 0.069 Uiso 1 1 calc R . .
H72B H 0.2071 0.5232 0.3296 0.069 Uiso 1 1 calc R . .
C48 C 0.18558(11) 0.2338(5) 0.43210(8) 0.0671(10) Uani 1 1 d . . .
H48A H 0.2071 0.2065 0.4504 0.080 Uiso 1 1 calc R . .
H48B H 0.1850 0.3619 0.4296 0.080 Uiso 1 1 calc R . .
C50 C 0.24424(11) 0.2178(5) 0.39467(8) 0.0657(9) Uani 1 1 d . . .
H50A H 0.2660 0.1969 0.4132 0.079 Uiso 1 1 calc R . .
H50B H 0.2424 0.3453 0.3913 0.079 Uiso 1 1 calc R . .
C37 C 0.67260(10) 0.2608(5) 0.07657(7) 0.0575(9) Uani 1 1 d . . .
H37A H 0.6511 0.2294 0.0585 0.069 Uiso 1 1 calc R . .
H37B H 0.6720 0.3890 0.0790 0.069 Uiso 1 1 calc R . .
C32 C 0.83365(11) 0.2573(5) -0.00717(7) 0.0620(9) Uani 1 1 d . . .
H32A H 0.8556 0.2843 0.0109 0.074 Uiso 1 1 calc R . .
H32B H 0.8329 0.1293 -0.0099 0.074 Uiso 1 1 calc R . .
O9 O 0.38269(7) 0.0575(3) 0.30207(6) 0.0707(7) Uani 1 1 d . . .
C11 C 0.67778(10) 0.8157(5) 1.00441(7) 0.0597(9) Uani 1 1 d . . .
H11A H 0.6999 0.7980 1.0228 0.072 Uiso 1 1 calc R . .
H11B H 0.6729 0.9426 1.0019 0.072 Uiso 1 1 calc R . .
C42 C 0.49855(10) 0.0891(4) 0.21829(7) 0.0573(9) Uani 1 1 d . . .
H42A H 0.4924 -0.0300 0.2109 0.086 Uiso 1 1 calc R . .
H42B H 0.4720 0.1437 0.2233 0.086 Uiso 1 1 calc R . .
H42C H 0.5197 0.0865 0.2372 0.086 Uiso 1 1 calc R . .
C64 C 0.30456(10) 0.2147(4) 0.19164(8) 0.0574(8) Uani 1 1 d . . .
H64A H 0.3267 0.1960 0.2100 0.069 Uiso 1 1 calc R . .
H64B H 0.3015 0.3419 0.1882 0.069 Uiso 1 1 calc R . .
O11 O 0.43760(7) -0.0370(3) 0.27224(5) 0.0672(6) Uani 1 1 d . . .
C51 C 0.26052(11) 0.1354(5) 0.36572(8) 0.0648(9) Uani 1 1 d . . .
H51A H 0.2626 0.0079 0.3690 0.078 Uiso 1 1 calc R . .
H51B H 0.2388 0.1560 0.3472 0.078 Uiso 1 1 calc R . .
C12 C 0.63645(10) 0.7303(5) 1.01109(8) 0.0604(9) Uani 1 1 d . . .
H12A H 0.6140 0.7461 0.9928 0.072 Uiso 1 1 calc R . .
H12B H 0.6411 0.6039 1.0145 0.072 Uiso 1 1 calc R . .
C62 C 0.24542(10) 0.2193(5) 0.22924(8) 0.0582(9) Uani 1 1 d . . .
H62A H 0.2675 0.1985 0.2475 0.070 Uiso 1 1 calc R . .
H62B H 0.2425 0.3469 0.2264 0.070 Uiso 1 1 calc R . .
C19 C 0.77484(10) 0.2661(5) 0.86405(7) 0.0536(8) Uani 1 1 d . . .
H19A H 0.7972 0.2899 0.8820 0.064 Uiso 1 1 calc R . .
H19B H 0.7726 0.1382 0.8615 0.064 Uiso 1 1 calc R . .
O2 O 0.57287(8) 0.8619(3) 1.07617(5) 0.0704(7) Uani 1 1 d . . .
C34 C 0.77532(10) 0.2342(5) 0.03078(7) 0.0560(8) Uani 1 1 d . . .
H34A H 0.7972 0.2617 0.0489 0.067 Uiso 1 1 calc R . .
H34B H 0.7750 0.1062 0.0280 0.067 Uiso 1 1 calc R . .
C17 C 0.83307(10) 0.2720(5) 0.82584(7) 0.0588(9) Uani 1 1 d . . .
H17A H 0.8555 0.2956 0.8438 0.071 Uiso 1 1 calc R . .
H17B H 0.8306 0.1441 0.8234 0.071 Uiso 1 1 calc R . .
C81 C 0.49915(10) 0.6915(5) 0.11099(7) 0.0590(9) Uani 1 1 d . . .
H81A H 0.4778 0.6934 0.0922 0.089 Uiso 1 1 calc R . .
H81B H 0.5249 0.6291 0.1063 0.089 Uiso 1 1 calc R . .
H81C H 0.5069 0.8112 0.1173 0.089 Uiso 1 1 calc R . .
C60 C 0.18613(11) 0.2246(5) 0.26654(8) 0.0623(9) Uani 1 1 d . . .
H60A H 0.2080 0.2034 0.2849 0.075 Uiso 1 1 calc R . .
H60B H 0.1834 0.3522 0.2637 0.075 Uiso 1 1 calc R . .
C71 C 0.16822(10) 0.7306(5) 0.33994(7) 0.0592(9) Uani 1 1 d . . .
H71A H 0.1720 0.8581 0.3423 0.071 Uiso 1 1 calc R . .
H71B H 0.1457 0.7096 0.3219 0.071 Uiso 1 1 calc R . .
C9 C 0.73778(10) 0.8256(5) 0.96783(7) 0.0577(9) Uani 1 1 d . . .
H9A H 0.7598 0.8029 0.9861 0.069 Uiso 1 1 calc R . .
H9B H 0.7341 0.9534 0.9660 0.069 Uiso 1 1 calc R . .
C27 C 0.50013(10) 0.2072(4) 1.05386(7) 0.0577(9) Uani 1 1 d . . .
H27A H 0.4944 0.0855 1.0479 0.086 Uiso 1 1 calc R . .
H27B H 0.4733 0.2634 1.0579 0.086 Uiso 1 1 calc R . .
H27C H 0.5209 0.2120 1.0730 0.086 Uiso 1 1 calc R . .
C78 C 0.38594(10) 0.6235(4) 0.22043(7) 0.0533(8) Uani 1 1 d . . .
H78A H 0.4089 0.6524 0.2378 0.064 Uiso 1 1 calc R . .
H78B H 0.3823 0.4954 0.2197 0.064 Uiso 1 1 calc R . .
C10 C 0.69521(10) 0.7456(4) 0.97470(8) 0.0580(8) Uani 1 1 d . . .
H10A H 0.6991 0.6181 0.9769 0.070 Uiso 1 1 calc R . .
H10B H 0.6733 0.7665 0.9563 0.070 Uiso 1 1 calc R . .
C49 C 0.20095(11) 0.1542(5) 0.40272(8) 0.0664(10) Uani 1 1 d . . .
H49A H 0.2025 0.0263 0.4055 0.080 Uiso 1 1 calc R . .
H49B H 0.1790 0.1781 0.3845 0.080 Uiso 1 1 calc R . .
C58 C 0.12625(12) 0.2339(5) 0.30334(9) 0.0726(10) Uani 1 1 d . . .
H58A H 0.1480 0.2128 0.3218 0.087 Uiso 1 1 calc R . .
H58B H 0.1241 0.3615 0.3002 0.087 Uiso 1 1 calc R . .
C8 C 0.75470(10) 0.7576(5) 0.93780(8) 0.0589(9) Uani 1 1 d . . .
H8A H 0.7585 0.6299 0.9398 0.071 Uiso 1 1 calc R . .
H8B H 0.7325 0.7793 0.9196 0.071 Uiso 1 1 calc R . .
C52 C 0.30388(11) 0.2012(5) 0.35798(8) 0.0638(9) Uani 1 1 d . . .
H52A H 0.3250 0.1901 0.3771 0.077 Uiso 1 1 calc R . .
H52B H 0.3011 0.3267 0.3528 0.077 Uiso 1 1 calc R . .
C69 C 0.10966(11) 0.7370(6) 0.37792(8) 0.0739(11) Uani 1 1 d . . .
H69A H 0.0871 0.7157 0.3599 0.089 Uiso 1 1 calc R . .
H69B H 0.1132 0.8646 0.3803 0.089 Uiso 1 1 calc R . .
C53 C 0.32193(10) 0.1083(5) 0.33076(8) 0.0644(9) Uani 1 1 d . . .
H53A H 0.3248 -0.0172 0.3359 0.077 Uiso 1 1 calc R . .
H53B H 0.3009 0.1197 0.3115 0.077 Uiso 1 1 calc R . .
C7 C 0.79715(10) 0.8377(5) 0.93051(8) 0.0606(9) Uani 1 1 d . . .
H7A H 0.8193 0.8168 0.9487 0.073 Uiso 1 1 calc R . .
H7B H 0.7933 0.9652 0.9283 0.073 Uiso 1 1 calc R . .
C15 C 0.89112(11) 0.2791(6) 0.78773(8) 0.0730(11) Uani 1 1 d . . .
H15A H 0.8889 0.1513 0.7850 0.088 Uiso 1 1 calc R . .
H15B H 0.9134 0.3027 0.8057 0.088 Uiso 1 1 calc R . .
C5 C 0.85677(11) 0.8441(5) 0.89312(8) 0.0662(10) Uani 1 1 d . . .
H5A H 0.8788 0.8244 0.9115 0.079 Uiso 1 1 calc R . .
H5B H 0.8533 0.9716 0.8904 0.079 Uiso 1 1 calc R . .
C70 C 0.15238(11) 0.6582(5) 0.37010(8) 0.0665(10) Uani 1 1 d . . .
H70A H 0.1748 0.6796 0.3881 0.080 Uiso 1 1 calc R . .
H70B H 0.1488 0.5306 0.3678 0.080 Uiso 1 1 calc R . .
C31 C 0.84755(10) 0.3410(5) -0.03724(7) 0.0632(9) Uani 1 1 d . . .
H31A H 0.8255 0.3145 -0.0553 0.076 Uiso 1 1 calc R . .
H31B H 0.8484 0.4690 -0.0345 0.076 Uiso 1 1 calc R . .
C57 C 0.08317(13) 0.1680(6) 0.31112(10) 0.0887(13) Uani 1 1 d . . .
H57A H 0.0855 0.0411 0.3151 0.106 Uiso 1 1 calc R . .
H57B H 0.0616 0.1854 0.2924 0.106 Uiso 1 1 calc R . .
C6 C 0.81398(11) 0.7675(5) 0.90059(8) 0.0621(9) Uani 1 1 d . . .
H6A H 0.8173 0.6397 0.9027 0.075 Uiso 1 1 calc R . .
H6B H 0.7919 0.7899 0.8824 0.075 Uiso 1 1 calc R . .
C30 C 0.89150(12) 0.2802(6) -0.04551(8) 0.0731(11) Uani 1 1 d . . .
H30A H 0.9136 0.3082 -0.0276 0.088 Uiso 1 1 calc R . .
H30B H 0.8908 0.1520 -0.0480 0.088 Uiso 1 1 calc R . .
C14 C 0.90541(14) 0.3602(7) 0.75757(9) 0.0985(15) Uani 1 1 d . . .
H14A H 0.8831 0.3354 0.7396 0.118 Uiso 1 1 calc R . .
H14B H 0.9071 0.4882 0.7603 0.118 Uiso 1 1 calc R . .
C47 C 0.14165(12) 0.1757(5) 0.43988(8) 0.0735(10) Uani 1 1 d . . .
H47A H 0.1422 0.0477 0.4427 0.088 Uiso 1 1 calc R . .
H47B H 0.1200 0.2022 0.4216 0.088 Uiso 1 1 calc R . .
C4 C 0.87346(11) 0.7687(5) 0.86356(9) 0.0726(10) Uani 1 1 d . . .
H4A H 0.8759 0.6409 0.8661 0.087 Uiso 1 1 calc R . .
H4B H 0.8516 0.7911 0.8452 0.087 Uiso 1 1 calc R . .
C56 C 0.06669(15) 0.2544(7) 0.33951(11) 0.1155(17) Uani 1 1 d . . .
H56A H 0.0891 0.2422 0.3579 0.139 Uiso 1 1 calc R . .
H56B H 0.0632 0.3804 0.3350 0.139 Uiso 1 1 calc R . .
C68 C 0.09434(14) 0.6625(7) 0.40816(10) 0.1021(15) Uani 1 1 d . . .
H68A H 0.0910 0.5348 0.4057 0.122 Uiso 1 1 calc R . .
H68B H 0.1170 0.6837 0.4261 0.122 Uiso 1 1 calc R . .
C3 C 0.91638(13) 0.8378(6) 0.85580(10) 0.0893(13) Uani 1 1 d . . .
H3A H 0.9382 0.8192 0.8743 0.107 Uiso 1 1 calc R . .
H3B H 0.9137 0.9649 0.8523 0.107 Uiso 1 1 calc R . .
C46 C 0.12686(12) 0.2588(6) 0.46932(9) 0.0781(11) Uani 1 1 d . . .
H46A H 0.1478 0.2269 0.4877 0.094 Uiso 1 1 calc R . .
H46B H 0.1281 0.3869 0.4669 0.094 Uiso 1 1 calc R . .
C45 C 0.08246(13) 0.2119(7) 0.47694(10) 0.0960(14) Uani 1 1 d . . .
H45A H 0.0813 0.0842 0.4798 0.115 Uiso 1 1 calc R . .
H45B H 0.0614 0.2420 0.4585 0.115 Uiso 1 1 calc R . .
C67 C 0.05194(16) 0.7388(9) 0.41634(13) 0.151(2) Uani 1 1 d . . .
H67A H 0.0531 0.8661 0.4154 0.227 Uiso 1 1 calc R . .
H67B H 0.0474 0.7025 0.4377 0.227 Uiso 1 1 calc R . .
H67C H 0.0281 0.6965 0.4012 0.227 Uiso 1 1 calc R . .
O3 O 0.57800(8) 0.5654(3) 1.05536(6) 0.0755(7) Uani 1 1 d . . .
C2 C 0.93276(16) 0.7553(8) 0.82702(12) 0.1233(19) Uani 1 1 d . . .
H2A H 0.9364 0.6289 0.8311 0.148 Uiso 1 1 calc R . .
H2B H 0.9101 0.7688 0.8088 0.148 Uiso 1 1 calc R . .
C29 C 0.90502(13) 0.3609(7) -0.07552(9) 0.0945(14) Uani 1 1 d . . .
H29A H 0.8829 0.3321 -0.0934 0.113 Uiso 1 1 calc R . .
H29B H 0.9054 0.4891 -0.0731 0.113 Uiso 1 1 calc R . .
C13 C 0.94861(17) 0.2944(9) 0.74947(13) 0.156(3) Uani 1 1 d . . .
H13A H 0.9718 0.3429 0.7644 0.235 Uiso 1 1 calc R . .
H13B H 0.9525 0.3310 0.7280 0.235 Uiso 1 1 calc R . .
H13C H 0.9493 0.1670 0.7508 0.235 Uiso 1 1 calc R . .
C1 C 0.97384(18) 0.8240(9) 0.81763(14) 0.167(3) Uani 1 1 d . . .
H1A H 0.9706 0.9482 0.8126 0.251 Uiso 1 1 calc R . .
H1B H 0.9810 0.7609 0.7990 0.251 Uiso 1 1 calc R . .
H1C H 0.9970 0.8082 0.8351 0.251 Uiso 1 1 calc R . .
C55 C 0.02491(18) 0.1864(9) 0.34891(14) 0.160(3) Uani 1 1 d . . .
H55A H 0.0017 0.2075 0.3318 0.240 Uiso 1 1 calc R . .
H55B H 0.0185 0.2465 0.3680 0.240 Uiso 1 1 calc R . .
H55C H 0.0275 0.0611 0.3530 0.240 Uiso 1 1 calc R . .
C28 C 0.94875(16) 0.3030(9) -0.08393(13) 0.150(2) Uani 1 1 d . . .
H28A H 0.9715 0.3510 -0.0686 0.226 Uiso 1 1 calc R . .
H28B H 0.9525 0.3451 -0.1051 0.226 Uiso 1 1 calc R . .
H28C H 0.9504 0.1755 -0.0836 0.226 Uiso 1 1 calc R . .
C44 C 0.06804(16) 0.2985(8) 0.50600(12) 0.1271(19) Uani 1 1 d . . .
H44A H 0.0897 0.2707 0.5242 0.153 Uiso 1 1 calc R . .
H44B H 0.0690 0.4260 0.5028 0.153 Uiso 1 1 calc R . .
C43 C 0.02557(18) 0.2556(10) 0.51501(15) 0.177(3) Uani 1 1 d . . .
H43A H 0.0032 0.2899 0.4980 0.266 Uiso 1 1 calc R . .
H43B H 0.0213 0.3184 0.5344 0.266 Uiso 1 1 calc R . .
H43C H 0.0238 0.1300 0.5187 0.266 Uiso 1 1 calc R . .
O19 O 0.41078(8) 0.2607(3) 0.26461(6) 0.0816(8) Uani 1 1 d . . .
O18 O 0.45235(7) 0.1187(3) 0.14278(6) 0.0769(7) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O14 S1 O13 115.79(15) . . ?
O14 S1 O18 112.62(15) . . ?
O13 S1 O18 111.89(16) . . ?
O14 S1 O12 102.16(12) . . ?
O13 S1 O12 107.56(14) . . ?
O18 S1 O12 105.69(13) . . ?
O3 S2 O2 116.10(15) . . ?
O3 S2 O4 111.65(16) . . ?
O2 S2 O4 112.45(15) . . ?
O3 S2 O1 108.35(14) . . ?
O2 S2 O1 101.69(13) . . ?
O4 S2 O1 105.46(13) . . ?
O19 S3 O11 115.32(15) . . ?
O19 S3 O10 111.77(15) . . ?
O11 S3 O10 113.27(14) . . ?
O19 S3 O9 108.15(15) . . ?
O11 S3 O9 100.83(13) . . ?
O10 S3 O9 106.38(13) . . ?
C79 O16 C78 115.8(2) . . ?
C40 O7 C39 115.4(2) . . ?
C25 O5 C24 115.4(2) . . ?
C80 N3 C81 114.5(2) . . ?
O6 C25 O5 124.8(3) . . ?
O6 C25 C26 123.6(3) . . ?
O5 C25 C26 111.6(2) . . ?
O17 C79 O16 125.2(3) . . ?
O17 C79 C80 124.3(2) . . ?
O16 C79 C80 110.5(2) . . ?
C41 N2 C42 114.5(2) . . ?
C26 N1 C27 115.1(2) . . ?
O8 C40 O7 124.8(3) . . ?
O8 C40 C41 123.2(3) . . ?
O7 C40 C41 111.9(2) . . ?
C66 O12 S1 117.57(19) . . ?
C21 C20 C19 113.8(3) . . ?
C39 C38 C37 111.2(3) . . ?
C78 C77 C76 111.2(2) . . ?
C19 C18 C17 114.2(3) . . ?
C66 C65 C64 113.5(3) . . ?
C35 C36 C37 113.9(3) . . ?
C24 C23 C22 111.0(2) . . ?
C64 C63 C62 115.1(3) . . ?
O5 C24 C23 109.2(2) . . ?
O12 C66 C65 109.2(3) . . ?
C12 O1 S2 117.87(19) . . ?
N2 C41 C40 109.9(2) . . ?
C74 C75 C76 113.7(3) . . ?
O9 C54 C53 110.0(3) . . ?
C75 C74 C73 114.1(3) . . ?
C21 C22 C23 114.2(2) . . ?
C75 C76 C77 114.4(2) . . ?
N3 C80 C79 109.8(2) . . ?
C62 C61 C60 115.3(3) . . ?
C34 C33 C32 114.1(3) . . ?
C36 C35 C34 113.7(3) . . ?
N1 C26 C25 109.6(2) . . ?
C22 C21 C20 113.9(3) . . ?
C72 C73 C74 114.5(3) . . ?
C15 C16 C17 114.0(3) . . ?
O7 C39 C38 110.0(2) . . ?
C60 C59 C58 114.9(3) . . ?
C73 C72 C71 114.2(3) . . ?
C47 C48 C49 116.6(3) . . ?
C49 C50 C51 116.4(3) . . ?
C36 C37 C38 114.3(3) . . ?
C31 C32 C33 114.3(3) . . ?
C54 O9 S3 117.5(2) . . ?
C12 C11 C10 113.8(3) . . ?
C63 C64 C65 113.7(3) . . ?
C52 C51 C50 115.6(3) . . ?
O1 C12 C11 109.1(3) . . ?
C61 C62 C63 115.1(3) . . ?
C18 C19 C20 114.6(3) . . ?
C33 C34 C35 114.7(3) . . ?
C16 C17 C18 114.0(3) . . ?
C59 C60 C61 115.2(3) . . ?
C70 C71 C72 114.4(3) . . ?
C10 C9 C8 115.0(3) . . ?
O16 C78 C77 108.9(2) . . ?
C9 C10 C11 115.1(3) . . ?
C50 C49 C48 116.0(3) . . ?
C57 C58 C59 116.2(3) . . ?
C7 C8 C9 115.5(3) . . ?
C51 C52 C53 115.6(3) . . ?
C70 C69 C68 113.8(3) . . ?
C54 C53 C52 114.6(3) . . ?
C8 C7 C6 115.1(3) . . ?
C16 C15 C14 113.3(3) . . ?
C6 C5 C4 114.9(3) . . ?
C71 C70 C69 114.7(3) . . ?
C30 C31 C32 114.7(3) . . ?
C58 C57 C56 115.2(4) . . ?
C5 C6 C7 115.9(3) . . ?
C29 C30 C31 114.7(3) . . ?
C13 C14 C15 114.4(4) . . ?
C48 C47 C46 115.5(3) . . ?
C3 C4 C5 116.6(3) . . ?
C55 C56 C57 116.8(5) . . ?
C67 C68 C69 114.7(4) . . ?
C4 C3 C2 115.2(4) . . ?
C45 C46 C47 117.2(4) . . ?
C46 C45 C44 116.4(4) . . ?
C1 C2 C3 117.2(5) . . ?
C28 C29 C30 115.4(4) . . ?
C43 C44 C45 119.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O17 C79 1.193(3) . ?
S1 O14 1.419(2) . ?
S1 O13 1.422(2) . ?
S1 O18 1.433(2) . ?
S1 O12 1.580(2) . ?
S2 O3 1.417(2) . ?
S2 O2 1.419(2) . ?
S2 O4 1.439(2) . ?
S2 O1 1.577(2) . ?
S3 O19 1.402(2) . ?
S3 O11 1.431(2) . ?
S3 O10 1.445(2) . ?
S3 O9 1.587(2) . ?
O16 C79 1.323(3) . ?
O16 C78 1.459(3) . ?
O7 C40 1.317(3) . ?
O7 C39 1.456(3) . ?
O5 C25 1.321(3) . ?
O5 C24 1.456(3) . ?
N3 C80 1.465(3) . ?
N3 C81 1.488(4) . ?
C25 O6 1.191(3) . ?
C25 C26 1.499(4) . ?
C79 C80 1.501(4) . ?
N2 C41 1.464(3) . ?
N2 C42 1.493(4) . ?
N1 C26 1.459(4) . ?
N1 C27 1.488(4) . ?
C40 O8 1.192(3) . ?
C40 C41 1.502(4) . ?
O12 C66 1.441(4) . ?
C20 C21 1.514(4) . ?
C20 C19 1.515(4) . ?
C38 C39 1.489(4) . ?
C38 C37 1.517(4) . ?
C77 C78 1.490(4) . ?
C77 C76 1.513(4) . ?
C18 C19 1.510(4) . ?
C18 C17 1.516(4) . ?
C65 C66 1.473(4) . ?
C65 C64 1.514(4) . ?
C36 C35 1.510(4) . ?
C36 C37 1.512(4) . ?
C23 C24 1.490(4) . ?
C23 C22 1.514(4) . ?
C63 C64 1.504(4) . ?
C63 C62 1.513(4) . ?
O1 C12 1.438(3) . ?
C75 C74 1.508(4) . ?
C75 C76 1.510(4) . ?
C54 O9 1.428(4) . ?
C54 C53 1.465(4) . ?
C74 C73 1.518(4) . ?
C22 C21 1.507(4) . ?
C61 C62 1.497(4) . ?
C61 C60 1.508(4) . ?
C33 C34 1.511(4) . ?
C33 C32 1.517(4) . ?
C35 C34 1.516(4) . ?
C73 C72 1.509(4) . ?
C16 C15 1.510(4) . ?
C16 C17 1.511(4) . ?
C59 C60 1.501(4) . ?
C59 C58 1.512(4) . ?
C72 C71 1.513(4) . ?
C48 C47 1.491(4) . ?
C48 C49 1.495(4) . ?
C50 C49 1.489(4) . ?
C50 C51 1.500(4) . ?
C32 C31 1.515(4) . ?
C11 C12 1.479(4) . ?
C11 C10 1.508(4) . ?
C51 C52 1.492(4) . ?
C71 C70 1.509(4) . ?
C9 C10 1.498(4) . ?
C9 C8 1.507(4) . ?
C58 C57 1.485(5) . ?
C8 C7 1.500(4) . ?
C52 C53 1.500(4) . ?
C69 C70 1.511(4) . ?
C69 C68 1.511(5) . ?
C7 C6 1.507(4) . ?
C15 C14 1.514(5) . ?
C5 C6 1.502(4) . ?
C5 C4 1.507(4) . ?
C31 C30 1.504(4) . ?
C57 C56 1.496(5) . ?
C30 C29 1.499(5) . ?
C14 C13 1.493(6) . ?
C47 C46 1.501(5) . ?
C4 C3 1.488(5) . ?
C56 C55 1.478(6) . ?
C68 C67 1.500(6) . ?
C3 C2 1.496(5) . ?
C46 C45 1.480(5) . ?
C45 C44 1.494(5) . ?
C2 C1 1.461(6) . ?
C29 C28 1.494(5) . ?
C44 C43 1.437(6) . ?
