#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/38/7233831.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_7233831
loop_
_publ_author_name
'Junjie He'
'Jingxian He'
'Tingting Wang'
'Heping Zeng'
_publ_section_title
;
 Ion-induced cycle opening of a diarylethene and its application on visual
 detection of Cu2+ and Hg2+ and keypad lock
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7531
_journal_page_last               7540
_journal_paper_doi               10.1039/C4TC01215A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C52 H68 N2 O12 S2'
_chemical_formula_weight         977.20
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.206(2)
_cell_angle_beta                 99.022(2)
_cell_angle_gamma                96.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8993(6)
_cell_length_b                   12.6608(11)
_cell_length_c                   24.2498(19)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.393
_cell_measurement_theta_min      2.651
_cell_volume                     2633.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13431
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0871
_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)+(0.1157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                3945
_reflns_number_total             9133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-7531.cif
_cod_data_source_block           140326b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233831
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_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
N1 N 0.7750(4) 0.5738(3) 0.40065(15) 0.0625(10) Uani 1 1 d . . .
N2 N 1.1286(5) 0.9164(4) 0.89178(17) 0.0841(12) Uani 1 1 d . . .
O1 O 0.5599(4) 0.6099(3) 0.43440(14) 0.0883(11) Uani 1 1 d . . .
O2 O 1.3144(5) 0.8147(4) 0.87562(17) 0.1147(15) Uani 1 1 d . . .
O3 O 1.0464(4) 0.5889(3) 0.33228(17) 0.1027(12) Uani 1 1 d . . .
O4 O 1.0354(10) 0.6836(6) 0.2320(3) 0.181(3) Uani 1 1 d . . .
O5 O 0.7560(12) 0.6360(7) 0.1355(3) 0.218(3) Uani 1 1 d . . .
O6 O 0.4827(13) 0.4855(9) 0.1804(4) 0.231(4) Uani 1 1 d . . .
O7 O 0.4863(5) 0.4042(4) 0.2831(2) 0.1379(18) Uani 1 1 d . . .
O8 O 1.2010(5) 1.1201(4) 0.98807(17) 0.1105(13) Uani 1 1 d . . .
O9 O 1.1430(7) 1.3155(5) 1.0632(3) 0.1426(18) Uani 1 1 d . . .
O10 O 0.8528(7) 1.3580(4) 1.0023(3) 0.1395(17) Uani 1 1 d . . .
O11 O 0.6025(8) 1.1763(5) 0.9187(3) 0.148(2) Uani 1 1 d . . .
O12 O 0.7732(5) 1.0330(4) 0.86063(18) 0.1100(13) Uani 1 1 d . . .
S1 S 1.35875(14) 0.85848(10) 0.46546(5) 0.0712(4) Uani 1 1 d . . .
S2 S 1.52523(19) 1.12322(13) 0.69657(7) 0.1046(6) Uani 1 1 d . . .
C1 C 0.9296(5) 0.5418(4) 0.4090(2) 0.0677(13) Uani 1 1 d . . .
H1A H 0.9234 0.4691 0.3878 0.081 Uiso 1 1 calc R . .
H1B H 0.9605 0.5393 0.4489 0.081 Uiso 1 1 calc R . .
C2 C 1.0541(6) 0.6154(4) 0.3911(2) 0.0822(15) Uani 1 1 d . . .
H2A H 1.0398 0.6903 0.4014 0.099 Uiso 1 1 calc R . .
H2B H 1.1545 0.6069 0.4106 0.099 Uiso 1 1 calc R . .
C3 C 1.1779(8) 0.6434(6) 0.3153(3) 0.124(2) Uani 1 1 d . . .
H3A H 1.2699 0.6153 0.3299 0.149 Uiso 1 1 calc R . .
H3B H 1.1914 0.7203 0.3305 0.149 Uiso 1 1 calc R . .
C4 C 1.1531(11) 0.6251(8) 0.2520(4) 0.153(3) Uani 1 1 d . . .
H4A H 1.2477 0.6496 0.2396 0.183 Uiso 1 1 calc R . .
H4B H 1.1231 0.5486 0.2366 0.183 Uiso 1 1 calc R . .
C5 C 1.0192(15) 0.7022(9) 0.1744(5) 0.190(5) Uani 1 1 d . . .
H5A H 1.0360 0.6379 0.1498 0.228 Uiso 1 1 calc R . .
H5B H 1.0972 0.7613 0.1723 0.228 Uiso 1 1 calc R . .
C6 C 0.8658(18) 0.7286(11) 0.1539(5) 0.207(5) Uani 1 1 d . . .
H6A H 0.8341 0.7755 0.1843 0.249 Uiso 1 1 calc R . .
H6B H 0.8715 0.7677 0.1229 0.249 Uiso 1 1 calc R . .
C7 C 0.6617(16) 0.6125(11) 0.1740(5) 0.213(5) Uani 1 1 d . . .
H7A H 0.5912 0.6647 0.1782 0.256 Uiso 1 1 calc R . .
H7B H 0.7225 0.6125 0.2109 0.256 Uiso 1 1 calc R . .
C8 C 0.5734(17) 0.4981(12) 0.1473(6) 0.218(5) Uani 1 1 d . . .
H8A H 0.5194 0.4959 0.1091 0.262 Uiso 1 1 calc R . .
H8B H 0.6418 0.4440 0.1467 0.262 Uiso 1 1 calc R . .
C9 C 0.4537(13) 0.3690(10) 0.1819(4) 0.185(4) Uani 1 1 d . . .
H9A H 0.3443 0.3461 0.1790 0.222 Uiso 1 1 calc R . .
H9B H 0.4873 0.3282 0.1499 0.222 Uiso 1 1 calc R . .
C10 C 0.5375(10) 0.3479(6) 0.2351(3) 0.138(3) Uani 1 1 d . . .
H10A H 0.5216 0.2708 0.2353 0.165 Uiso 1 1 calc R . .
H10B H 0.6468 0.3709 0.2378 0.165 Uiso 1 1 calc R . .
C11 C 0.6004(7) 0.4271(5) 0.3317(2) 0.1013(18) Uani 1 1 d . . .
H11A H 0.6749 0.3778 0.3276 0.122 Uiso 1 1 calc R . .
H11B H 0.5541 0.4153 0.3643 0.122 Uiso 1 1 calc R . .
C12 C 0.6837(6) 0.5446(4) 0.3425(2) 0.0782(14) Uani 1 1 d . . .
H12A H 0.7512 0.5520 0.3151 0.094 Uiso 1 1 calc R . .
H12B H 0.6087 0.5934 0.3376 0.094 Uiso 1 1 calc R . .
C13 C 1.1764(8) 0.9307(5) 0.9539(2) 0.1011(19) Uani 1 1 d . . .
H13A H 1.2244 0.8691 0.9627 0.121 Uiso 1 1 calc R . .
H13B H 1.0856 0.9313 0.9714 0.121 Uiso 1 1 calc R . .
C14 C 1.2865(8) 1.0325(7) 0.9794(3) 0.118(2) Uani 1 1 d . . .
H14A H 1.3453 1.0245 1.0153 0.142 Uiso 1 1 calc R . .
H14B H 1.3578 1.0468 0.9541 0.142 Uiso 1 1 calc R . .
C15 C 1.2992(10) 1.2189(8) 1.0107(4) 0.148(3) Uani 1 1 d . . .
H15A H 1.3710 1.2328 0.9855 0.177 Uiso 1 1 calc R . .
H15B H 1.3580 1.2146 1.0473 0.177 Uiso 1 1 calc R . .
C16 C 1.2080(13) 1.3070(8) 1.0172(4) 0.157(3) Uani 1 1 d . . .
H16A H 1.2738 1.3746 1.0185 0.189 Uiso 1 1 calc R . .
H16B H 1.1278 1.2966 0.9840 0.189 Uiso 1 1 calc R . .
C17 C 1.0768(13) 1.4119(8) 1.0739(4) 0.169(3) Uani 1 1 d . . .
H17A H 1.1127 1.4615 1.0505 0.203 Uiso 1 1 calc R . .
H17B H 1.1121 1.4462 1.1133 0.203 Uiso 1 1 calc R . .
C18 C 0.9086(12) 1.3927(7) 1.0624(4) 0.148(3) Uani 1 1 d . . .
H18A H 0.8716 1.3376 1.0826 0.178 Uiso 1 1 calc R . .
H18B H 0.8697 1.4587 1.0756 0.178 Uiso 1 1 calc R . .
C19 C 0.6985(11) 1.3326(7) 0.9898(4) 0.149(3) Uani 1 1 d . . .
H19A H 0.6525 1.3983 0.9951 0.179 Uiso 1 1 calc R . .
H19B H 0.6639 1.2876 1.0155 0.179 Uiso 1 1 calc R . .
C20 C 0.6480(12) 1.2756(10) 0.9317(4) 0.183(4) Uani 1 1 d . . .
H20A H 0.5654 1.3105 0.9151 0.219 Uiso 1 1 calc R . .
H20B H 0.7328 1.2901 0.9119 0.219 Uiso 1 1 calc R . .
C21 C 0.5542(9) 1.1186(7) 0.8630(4) 0.136(3) Uani 1 1 d . . .
H21A H 0.5940 1.1600 0.8367 0.163 Uiso 1 1 calc R . .
H21B H 0.4427 1.1078 0.8537 0.163 Uiso 1 1 calc R . .
C22 C 0.6102(8) 1.0106(6) 0.8569(3) 0.119(2) Uani 1 1 d . . .
H22A H 0.5855 0.9731 0.8870 0.143 Uiso 1 1 calc R . .
H22B H 0.5626 0.9659 0.8206 0.143 Uiso 1 1 calc R . .
C23 C 0.8520(8) 0.9462(5) 0.8715(3) 0.1031(19) Uani 1 1 d . . .
H23A H 0.8123 0.8822 0.8427 0.124 Uiso 1 1 calc R . .
H23B H 0.8412 0.9291 0.9084 0.124 Uiso 1 1 calc R . .
C24 C 1.0168(7) 0.9844(5) 0.8700(2) 0.0900(16) Uani 1 1 d . . .
H24A H 1.0261 0.9885 0.8310 0.108 Uiso 1 1 calc R . .
H24B H 1.0450 1.0571 0.8920 0.108 Uiso 1 1 calc R . .
C25 C 0.7001(5) 0.6063(4) 0.44355(19) 0.0631(12) Uani 1 1 d . . .
C26 C 0.7860(5) 0.6376(3) 0.50346(19) 0.0574(11) Uani 1 1 d . . .
C27 C 0.9202(5) 0.7118(3) 0.51945(18) 0.0579(11) Uani 1 1 d . . .
H27 H 0.9664 0.7381 0.4915 0.069 Uiso 1 1 calc R . .
C28 C 0.9892(4) 0.7487(3) 0.57778(18) 0.0539(11) Uani 1 1 d . . .
C29 C 0.9166(5) 0.7092(3) 0.62049(18) 0.0534(11) Uani 1 1 d . . .
C30 C 0.7811(5) 0.6341(3) 0.6032(2) 0.0593(11) Uani 1 1 d . . .
H30 H 0.7333 0.6072 0.6306 0.071 Uiso 1 1 calc R . .
C31 C 0.7174(5) 0.5995(3) 0.5468(2) 0.0621(12) Uani 1 1 d . . .
H31 H 0.6272 0.5499 0.5370 0.074 Uiso 1 1 calc R . .
C32 C 1.1998(7) 0.8533(5) 0.8576(2) 0.0838(15) Uani 1 1 d . . .
C33 C 1.1248(5) 0.8223(4) 0.7956(2) 0.0707(13) Uani 1 1 d . . .
C34 C 1.1885(5) 0.8609(4) 0.75285(19) 0.0653(12) Uani 1 1 d . . .
H34 H 1.2768 0.9123 0.7625 0.078 Uiso 1 1 calc R . .
C35 C 1.1229(5) 0.8242(3) 0.69505(18) 0.0578(11) Uani 1 1 d . . .
C36 C 0.9883(5) 0.7474(3) 0.68033(19) 0.0583(11) Uani 1 1 d . . .
C37 C 0.9237(6) 0.7080(4) 0.7246(2) 0.0730(13) Uani 1 1 d . . .
H37 H 0.8347 0.6573 0.7155 0.088 Uiso 1 1 calc R . .
C38 C 0.9902(6) 0.7435(4) 0.7801(2) 0.0800(15) Uani 1 1 d . . .
H38 H 0.9469 0.7158 0.8083 0.096 Uiso 1 1 calc R . .
C39 C 1.1298(4) 0.8279(3) 0.59400(18) 0.0524(10) Uani 1 1 d . . .
C40 C 1.1925(5) 0.8663(3) 0.64987(18) 0.0545(11) Uani 1 1 d . . .
C41 C 1.3450(6) 0.6951(4) 0.5320(2) 0.0937(17) Uani 1 1 d . . .
H41A H 1.4343 0.7092 0.5615 0.141 Uiso 1 1 calc R . .
H41B H 1.3684 0.6549 0.4981 0.141 Uiso 1 1 calc R . .
H41C H 1.2621 0.6539 0.5439 0.141 Uiso 1 1 calc R . .
C42 C 1.2980(5) 0.8011(4) 0.51999(19) 0.0598(12) Uani 1 1 d . . .
C43 C 1.2065(4) 0.8620(3) 0.54717(17) 0.0526(10) Uani 1 1 d . . .
C44 C 1.1879(5) 0.9581(4) 0.52441(19) 0.0636(12) Uani 1 1 d . . .
H44 H 1.1305 1.0091 0.5389 0.076 Uiso 1 1 calc R . .
C45 C 1.2618(5) 0.9691(4) 0.47943(19) 0.0651(12) Uani 1 1 d . . .
C46 C 1.2668(7) 1.0562(5) 0.4447(2) 0.0967(17) Uani 1 1 d . . .
H46A H 1.1758 1.0432 0.4160 0.145 Uiso 1 1 calc R . .
H46B H 1.3560 1.0564 0.4270 0.145 Uiso 1 1 calc R . .
H46C H 1.2718 1.1250 0.4688 0.145 Uiso 1 1 calc R . .
C47 C 1.2041(8) 1.1166(5) 0.6668(3) 0.127(2) Uani 1 1 d . . .
H47A H 1.1297 1.0784 0.6346 0.191 Uiso 1 1 calc R . .
H47B H 1.2389 1.1877 0.6604 0.191 Uiso 1 1 calc R . .
H47C H 1.1579 1.1225 0.7001 0.191 Uiso 1 1 calc R . .
C48 C 1.3385(6) 1.0561(4) 0.6750(2) 0.0762(14) Uani 1 1 d . . .
C49 C 1.3370(5) 0.9475(4) 0.66756(18) 0.0611(12) Uani 1 1 d . . .
C50 C 1.4877(5) 0.9204(4) 0.6795(2) 0.0722(13) Uani 1 1 d . . .
H50 H 1.5071 0.8493 0.6765 0.087 Uiso 1 1 calc R . .
C51 C 1.6007(6) 1.0071(5) 0.6957(2) 0.0834(16) Uani 1 1 d . . .
C52 C 1.7738(6) 1.0085(6) 0.7120(3) 0.124(2) Uani 1 1 d . . .
H52A H 1.8052 1.0327 0.7522 0.186 Uiso 1 1 calc R . .
H52B H 1.8272 1.0569 0.6924 0.186 Uiso 1 1 calc R . .
H52C H 1.7978 0.9369 0.7016 0.186 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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
C25 N1 C1 124.2(4) . .
C25 N1 C12 117.5(4) . .
C1 N1 C12 116.7(4) . .
C32 N2 C13 119.4(5) . .
C32 N2 C24 122.6(5) . .
C13 N2 C24 117.5(4) . .
C2 O3 C3 111.1(4) . .
C4 O4 C5 118.8(9) . .
C7 O5 C6 115.5(11) . .
C8 O6 C9 107.5(12) . .
C11 O7 C10 112.2(5) . .
C15 O8 C14 111.3(6) . .
C16 O9 C17 113.6(8) . .
C19 O10 C18 112.4(7) . .
C20 O11 C21 124.9(8) . .
C23 O12 C22 114.4(5) . .
C42 S1 C45 92.6(2) . .
C51 S2 C48 93.2(3) . .
N1 C1 C2 115.3(4) . .
N1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
N1 C1 H1B 108.5 . .
C2 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
O3 C2 C1 109.7(4) . .
O3 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
O3 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
O3 C3 C4 108.7(6) . .
O3 C3 H3A 109.9 . .
C4 C3 H3A 109.9 . .
O3 C3 H3B 109.9 . .
C4 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
O4 C4 C3 109.0(8) . .
O4 C4 H4A 109.9 . .
C3 C4 H4A 109.9 . .
O4 C4 H4B 109.9 . .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
O4 C5 C6 112.0(10) . .
O4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
O4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O5 C6 C5 111.9(12) . .
O5 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
O5 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O5 C7 C8 104.2(11) . .
O5 C7 H7A 110.9 . .
C8 C7 H7A 110.9 . .
O5 C7 H7B 110.9 . .
C8 C7 H7B 110.9 . .
H7A C7 H7B 108.9 . .
O6 C8 C7 101.3(13) . .
O6 C8 H8A 111.5 . .
C7 C8 H8A 111.5 . .
O6 C8 H8B 111.5 . .
C7 C8 H8B 111.5 . .
H8A C8 H8B 109.3 . .
C10 C9 O6 109.7(8) . .
C10 C9 H9A 109.7 . .
O6 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
O6 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
O7 C10 C9 110.9(8) . .
O7 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
O7 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
O7 C11 C12 112.2(5) . .
O7 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
O7 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N1 C12 C11 110.3(4) . .
N1 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
N1 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
N2 C13 C14 113.7(5) . .
N2 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
N2 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
O8 C14 C13 108.8(5) . .
O8 C14 H14A 109.9 . .
C13 C14 H14A 109.9 . .
O8 C14 H14B 109.9 . .
C13 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
O8 C15 C16 109.7(7) . .
O8 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
O8 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
O9 C16 C15 114.6(9) . .
O9 C16 H16A 108.6 . .
C15 C16 H16A 108.6 . .
O9 C16 H16B 108.6 . .
C15 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
O9 C17 C18 113.1(8) . .
O9 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
O9 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O10 C18 C17 110.1(8) . .
O10 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
O10 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.2 . .
O10 C19 C20 111.2(8) . .
O10 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
O10 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
O11 C20 C19 123.5(9) . .
O11 C20 H20A 106.5 . .
C19 C20 H20A 106.5 . .
O11 C20 H20B 106.5 . .
C19 C20 H20B 106.5 . .
H20A C20 H20B 106.5 . .
O11 C21 C22 110.5(6) . .
O11 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
O11 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
O12 C22 C21 106.2(6) . .
O12 C22 H22A 110.5 . .
C21 C22 H22A 110.5 . .
O12 C22 H22B 110.5 . .
C21 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
O12 C23 C24 105.3(5) . .
O12 C23 H23A 110.7 . .
C24 C23 H23A 110.7 . .
O12 C23 H23B 110.7 . .
C24 C23 H23B 110.7 . .
H23A C23 H23B 108.8 . .
N2 C24 C23 115.5(5) . .
N2 C24 H24A 108.4 . .
C23 C24 H24A 108.4 . .
N2 C24 H24B 108.4 . .
C23 C24 H24B 108.4 . .
H24A C24 H24B 107.5 . .
O1 C25 N1 121.2(4) . .
O1 C25 C26 118.5(4) . .
N1 C25 C26 120.2(4) . .
C27 C26 C31 118.0(4) . .
C27 C26 C25 123.3(4) . .
C31 C26 C25 118.2(4) . .
C26 C27 C28 121.6(4) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C29 C28 C27 119.0(4) . .
C29 C28 C39 120.1(4) . .
C27 C28 C39 121.0(4) . .
C30 C29 C28 118.3(4) . .
C30 C29 C36 123.0(4) . .
C28 C29 C36 118.7(4) . .
C31 C30 C29 121.6(4) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C30 C31 C26 121.5(4) . .
C30 C31 H31 119.3 . .
C26 C31 H31 119.3 . .
O2 C32 N2 122.6(5) . .
O2 C32 C33 120.3(5) . .
N2 C32 C33 116.9(5) . .
C34 C33 C38 118.4(4) . .
C34 C33 C32 122.7(5) . .
C38 C33 C32 118.7(4) . .
C33 C34 C35 121.6(4) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C36 C35 C34 119.4(4) . .
C36 C35 C40 119.7(4) . .
C34 C35 C40 120.9(4) . .
C35 C36 C37 118.6(4) . .
C35 C36 C29 120.4(4) . .
C37 C36 C29 121.1(4) . .
C38 C37 C36 121.0(5) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C33 121.0(5) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C40 C39 C28 120.9(4) . .
C40 C39 C43 121.2(4) . .
C28 C39 C43 117.8(4) . .
C39 C40 C35 120.2(4) . .
C39 C40 C49 121.9(4) . .
C35 C40 C49 117.8(4) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C41 127.7(4) . .
C43 C42 S1 111.7(3) . .
C41 C42 S1 120.7(3) . .
C42 C43 C44 112.0(4) . .
C42 C43 C39 122.9(4) . .
C44 C43 C39 125.0(4) . .
C45 C44 C43 114.7(4) . .
C45 C44 H44 122.7 . .
C43 C44 H44 122.7 . .
C44 C45 C46 130.0(5) . .
C44 C45 S1 109.0(3) . .
C46 C45 S1 121.0(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 C47 128.1(5) . .
C49 C48 S2 110.4(4) . .
C47 C48 S2 121.5(4) . .
C48 C49 C50 111.9(4) . .
C48 C49 C40 123.7(4) . .
C50 C49 C40 124.4(4) . .
C51 C50 C49 114.2(5) . .
C51 C50 H50 122.9 . .
C49 C50 H50 122.9 . .
C50 C51 C52 128.5(6) . .
C50 C51 S2 110.4(4) . .
C52 C51 S2 121.1(5) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C25 1.358(5) .
N1 C1 1.473(5) .
N1 C12 1.479(6) .
N2 C32 1.343(7) .
N2 C13 1.475(6) .
N2 C24 1.482(6) .
O1 C25 1.240(5) .
O2 C32 1.233(6) .
O3 C2 1.400(6) .
O3 C3 1.436(6) .
O4 C4 1.423(10) .
O4 C5 1.442(11) .
O5 C7 1.392(12) .
O5 C6 1.395(13) .
O6 C8 1.239(11) .
O6 C9 1.473(12) .
O7 C11 1.396(6) .
O7 C10 1.431(8) .
O8 C15 1.413(8) .
O8 C14 1.426(7) .
O9 C16 1.330(9) .
O9 C17 1.424(10) .
O10 C19 1.347(9) .
O10 C18 1.441(9) .
O11 C20 1.246(10) .
O11 C21 1.403(8) .
O12 C23 1.411(7) .
O12 C22 1.429(7) .
S1 C42 1.733(4) .
S1 C45 1.747(5) .
S2 C51 1.687(6) .
S2 C48 1.732(5) .
C1 C2 1.522(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.491(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.475(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.548(15) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.467(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.542(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.501(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.459(11) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.463(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.452(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.504(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.496(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.499(6) .
C26 C27 1.388(6) .
C26 C31 1.416(6) .
C27 C28 1.429(6) .
C27 H27 0.9300 .
C28 C29 1.427(6) .
C28 C39 1.463(6) .
C29 C30 1.403(6) .
C29 C36 1.468(6) .
C30 C31 1.374(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.515(7) .
C33 C34 1.383(6) .
C33 C38 1.421(7) .
C34 C35 1.411(6) .
C34 H34 0.9300 .
C35 C36 1.408(6) .
C35 C40 1.479(6) .
C36 C37 1.423(6) .
C37 C38 1.362(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.368(6) .
C39 C43 1.507(5) .
C40 C49 1.504(6) .
C41 C42 1.511(6) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C43 1.360(5) .
C43 C44 1.431(6) .
C44 C45 1.376(6) .
C44 H44 0.9300 .
C45 C46 1.490(7) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.500(8) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.356(7) .
C49 C50 1.422(6) .
C50 C51 1.358(6) .
C50 H50 0.9300 .
C51 C52 1.526(7) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C25 N1 C1 C2 -114.6(5) . . . .
C12 N1 C1 C2 79.9(5) . . . .
C3 O3 C2 C1 -169.9(5) . . . .
N1 C1 C2 O3 -81.4(5) . . . .
C2 O3 C3 C4 -171.9(6) . . . .
C5 O4 C4 C3 163.7(7) . . . .
O3 C3 C4 O4 70.1(8) . . . .
C4 O4 C5 C6 160.3(10) . . . .
C7 O5 C6 C5 100.1(13) . . . .
O4 C5 C6 O5 -81.6(13) . . . .
C6 O5 C7 C8 -170.5(11) . . . .
C9 O6 C8 C7 -149.0(10) . . . .
O5 C7 C8 O6 -174.4(11) . . . .
C8 O6 C9 C10 104.9(12) . . . .
C11 O7 C10 C9 -153.1(7) . . . .
O6 C9 C10 O7 61.5(11) . . . .
C10 O7 C11 C12 99.3(6) . . . .
C25 N1 C12 C11 -82.7(5) . . . .
C1 N1 C12 C11 83.8(5) . . . .
O7 C11 C12 N1 166.1(4) . . . .
C32 N2 C13 C14 97.5(6) . . . .
C24 N2 C13 C14 -74.7(7) . . . .
C15 O8 C14 C13 -178.5(5) . . . .
N2 C13 C14 O8 82.8(6) . . . .
C14 O8 C15 C16 178.2(7) . . . .
C17 O9 C16 C15 170.0(7) . . . .
O8 C15 C16 O9 79.9(9) . . . .
C16 O9 C17 C18 108.1(10) . . . .
C19 O10 C18 C17 176.0(8) . . . .
O9 C17 C18 O10 -67.8(10) . . . .
C18 O10 C19 C20 -167.2(8) . . . .
C21 O11 C20 C19 -179.5(9) . . . .
O10 C19 C20 O11 104.7(12) . . . .
C20 O11 C21 C22 140.6(10) . . . .
C23 O12 C22 C21 163.4(5) . . . .
O11 C21 C22 O12 -69.9(8) . . . .
C22 O12 C23 C24 176.5(5) . . . .
C32 N2 C24 C23 107.8(6) . . . .
C13 N2 C24 C23 -80.2(6) . . . .
O12 C23 C24 N2 167.9(4) . . . .
C1 N1 C25 O1 -164.3(4) . . . .
C12 N1 C25 O1 1.0(7) . . . .
C1 N1 C25 C26 15.0(6) . . . .
C12 N1 C25 C26 -179.7(4) . . . .
O1 C25 C26 C27 -129.2(5) . . . .
N1 C25 C26 C27 51.5(6) . . . .
O1 C25 C26 C31 43.1(6) . . . .
N1 C25 C26 C31 -136.3(4) . . . .
C31 C26 C27 C28 0.5(6) . . . .
C25 C26 C27 C28 172.8(4) . . . .
C26 C27 C28 C29 -0.9(6) . . . .
C26 C27 C28 C39 -179.3(4) . . . .
C27 C28 C29 C30 1.0(6) . . . .
C39 C28 C29 C30 179.4(4) . . . .
C27 C28 C29 C36 179.9(4) . . . .
C39 C28 C29 C36 -1.7(6) . . . .
C28 C29 C30 C31 -0.7(6) . . . .
C36 C29 C30 C31 -179.6(4) . . . .
C29 C30 C31 C26 0.3(6) . . . .
C27 C26 C31 C30 -0.2(6) . . . .
C25 C26 C31 C30 -172.9(4) . . . .
C13 N2 C32 O2 -7.3(8) . . . .
C24 N2 C32 O2 164.5(5) . . . .
C13 N2 C32 C33 167.2(5) . . . .
C24 N2 C32 C33 -20.9(7) . . . .
O2 C32 C33 C34 -74.3(7) . . . .
N2 C32 C33 C34 111.0(6) . . . .
O2 C32 C33 C38 100.4(6) . . . .
N2 C32 C33 C38 -74.3(6) . . . .
C38 C33 C34 C35 0.2(7) . . . .
C32 C33 C34 C35 174.9(5) . . . .
C33 C34 C35 C36 0.7(7) . . . .
C33 C34 C35 C40 -180.0(4) . . . .
C34 C35 C36 C37 -0.8(6) . . . .
C40 C35 C36 C37 179.9(4) . . . .
C34 C35 C36 C29 179.1(4) . . . .
C40 C35 C36 C29 -0.2(6) . . . .
C30 C29 C36 C35 -178.9(4) . . . .
C28 C29 C36 C35 2.2(6) . . . .
C30 C29 C36 C37 1.0(6) . . . .
C28 C29 C36 C37 -177.9(4) . . . .
C35 C36 C37 C38 -0.1(7) . . . .
C29 C36 C37 C38 -179.9(4) . . . .
C36 C37 C38 C33 1.0(8) . . . .
C34 C33 C38 C37 -1.1(7) . . . .
C32 C33 C38 C37 -176.0(5) . . . .
C29 C28 C39 C40 -0.9(6) . . . .
C27 C28 C39 C40 177.5(4) . . . .
C29 C28 C39 C43 176.6(4) . . . .
C27 C28 C39 C43 -5.1(5) . . . .
C28 C39 C40 C35 2.9(6) . . . .
C43 C39 C40 C35 -174.5(4) . . . .
C28 C39 C40 C49 179.9(4) . . . .
C43 C39 C40 C49 2.6(6) . . . .
C36 C35 C40 C39 -2.4(6) . . . .
C34 C35 C40 C39 178.3(4) . . . .
C36 C35 C40 C49 -179.5(4) . . . .
C34 C35 C40 C49 1.2(6) . . . .
C45 S1 C42 C43 0.9(3) . . . .
C45 S1 C42 C41 179.9(4) . . . .
C41 C42 C43 C44 179.6(5) . . . .
S1 C42 C43 C44 -1.4(5) . . . .
C41 C42 C43 C39 -2.8(7) . . . .
S1 C42 C43 C39 176.2(3) . . . .
C40 C39 C43 C42 97.8(5) . . . .
C28 C39 C43 C42 -79.6(5) . . . .
C40 C39 C43 C44 -84.9(5) . . . .
C28 C39 C43 C44 97.7(5) . . . .
C42 C43 C44 C45 1.4(6) . . . .
C39 C43 C44 C45 -176.2(4) . . . .
C43 C44 C45 C46 178.9(5) . . . .
C43 C44 C45 S1 -0.7(5) . . . .
C42 S1 C45 C44 -0.1(4) . . . .
C42 S1 C45 C46 -179.8(4) . . . .
C51 S2 C48 C49 0.0(4) . . . .
C51 S2 C48 C47 179.9(5) . . . .
C47 C48 C49 C50 -180.0(5) . . . .
S2 C48 C49 C50 0.0(5) . . . .
C47 C48 C49 C40 -1.0(8) . . . .
S2 C48 C49 C40 178.9(3) . . . .
C39 C40 C49 C48 87.8(6) . . . .
C35 C40 C49 C48 -95.1(5) . . . .
C39 C40 C49 C50 -93.3(5) . . . .
C35 C40 C49 C50 83.7(5) . . . .
C48 C49 C50 C51 0.1(6) . . . .
C40 C49 C50 C51 -178.9(4) . . . .
C49 C50 C51 C52 179.6(5) . . . .
C49 C50 C51 S2 -0.1(5) . . . .
C48 S2 C51 C50 0.0(4) . . . .
C48 S2 C51 C52 -179.6(5) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338790
