#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:32:43 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132776.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_7132776
loop_
_publ_author_name
'Huang, Ming-Feng'
'Cao, Li-Hui'
'Zhou, Bin'
_publ_section_title
;
 A solvent-controlled photoresponsive ionic hydrogen-bonded organic
 framework for encryption applications.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3437
_journal_page_last               3440
_journal_paper_doi               10.1039/d4cc00701h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H16 O12 S4, 4(H2 O), 2(C8 H12 N4)'
_chemical_formula_sum            'C42 H48 N8 O16 S4'
_chemical_formula_weight         1049.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7185(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9205(2)
_cell_length_b                   27.6064(4)
_cell_length_c                   15.3072(2)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.54
_cell_volume                     4998.72(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51845
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.995
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_min         3.202
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.7113.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1272P)²+17.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8056
_reflns_number_total             8696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00701h2.cif
_cod_data_source_block           0417zty_cu
_cod_depositor_comments
'Adding full bibliography for 7132775--7132776.cif.'
_cod_database_code               7132776
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.575
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C32(H32), C36(H36), C38(H38), C40(H40), C41(H41)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.09671(8) 0.11249(3) 0.27434(7) 0.0239(2) Uani 1 1 d . . . . .
S2 S -0.49371(9) 0.35990(4) 0.06227(7) 0.0292(3) Uani 1 1 d . . . . .
S3 S -0.44596(11) 0.39585(4) 0.61009(9) 0.0403(3) Uani 1 1 d . . . . .
S4 S 0.04980(12) 0.10151(6) 0.80590(12) 0.0644(5) Uani 1 1 d . . . . .
O1 O 0.0708(3) 0.12736(11) 0.1760(2) 0.0328(7) Uani 1 1 d . . . . .
O2 O 0.2140(2) 0.11820(11) 0.3373(2) 0.0329(7) Uani 1 1 d . . . . .
O3 O -0.6091(3) 0.34335(11) 0.0386(2) 0.0344(7) Uani 1 1 d . . . . .
O4 O -0.4808(3) 0.41153(11) 0.0830(2) 0.0431(8) Uani 1 1 d . . . . .
O5 O 0.0524(3) 0.06370(10) 0.2764(2) 0.0340(7) Uani 1 1 d . . . . .
O6 O -0.4523(3) 0.34518(12) -0.0089(2) 0.0399(8) Uani 1 1 d . . . . .
O7 O 0.0954(6) 0.0647(3) 0.7724(5) 0.132(3) Uani 1 1 d . U . . .
O8 O -0.0354(5) 0.0894(2) 0.8363(4) 0.097(2) Uani 1 1 d . . . . .
O9 O 0.1358(7) 0.1275(3) 0.8865(5) 0.142(3) Uani 1 1 d . . . . .
C1 C -0.2648(3) 0.27685(14) 0.3256(3) 0.0229(8) Uani 1 1 d . . . . .
C2 C -0.2497(3) 0.28441(14) 0.5191(3) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.0699(3) 0.18377(15) 0.3891(3) 0.0257(8) Uani 1 1 d . . . . .
H3 H 0.150093 0.185153 0.418865 0.031 Uiso 1 1 calc R . . . .
C4 C 0.0174(3) 0.15147(13) 0.3160(3) 0.0202(7) Uani 1 1 d . . . . .
C5 C -0.1636(3) 0.17974(15) 0.3023(3) 0.0266(8) Uani 1 1 d . . . . .
H5 H -0.243757 0.178474 0.271669 0.032 Uiso 1 1 calc R . . . .
C6 C -0.3003(3) 0.36748(14) 0.5316(3) 0.0253(8) Uani 1 1 d . . . . .
H6 H -0.292714 0.401037 0.521762 0.030 Uiso 1 1 calc R . . . .
C7 C -0.1126(3) 0.21258(14) 0.3759(3) 0.0236(8) Uani 1 1 d . . . . .
C8 C -0.4519(3) 0.29390(15) 0.2069(3) 0.0275(9) Uani 1 1 d . . . . .
H8 H -0.530721 0.287412 0.179722 0.033 Uiso 1 1 calc R . . . .
C9 C -0.1001(3) 0.14900(15) 0.2729(3) 0.0254(8) Uani 1 1 d . . . . .
H9 H -0.136152 0.126203 0.223504 0.030 Uiso 1 1 calc R . . . .
C10 C -0.1170(3) 0.21258(15) 0.5695(3) 0.0242(8) Uani 1 1 d . . . . .
C11 C -0.1824(3) 0.24764(14) 0.4934(3) 0.0240(8) Uani 1 1 d . . . . .
C12 C -0.1855(3) 0.24612(15) 0.4047(3) 0.0252(8) Uani 1 1 d . . . . .
C13 C -0.2386(3) 0.33405(15) 0.5061(3) 0.0262(8) Uani 1 1 d . . . . .
H13 H -0.187685 0.344754 0.479420 0.031 Uiso 1 1 calc R . . . .
C14 C -0.1267(4) 0.16275(16) 0.5520(3) 0.0335(9) Uani 1 1 d . . . . .
H14 H -0.171548 0.151456 0.489457 0.040 Uiso 1 1 calc R . . . .
C15 C -0.2929(4) 0.34064(16) 0.2102(3) 0.0291(9) Uani 1 1 d . . . . .
H15 H -0.263624 0.366293 0.185566 0.035 Uiso 1 1 calc R . . . .
C16 C -0.2219(3) 0.31410(15) 0.2880(3) 0.0262(8) Uani 1 1 d . . . . .
H16 H -0.143344 0.321265 0.315933 0.031 Uiso 1 1 calc R . . . .
C17 C -0.3801(3) 0.26763(15) 0.2855(3) 0.0272(8) Uani 1 1 d . . . . .
H17 H -0.410331 0.243152 0.312082 0.033 Uiso 1 1 calc R . . . .
C18 C -0.4073(3) 0.32951(14) 0.1686(3) 0.0244(8) Uani 1 1 d . . . . .
C19 C -0.0506(3) 0.22801(16) 0.6613(3) 0.0288(9) Uani 1 1 d . . . . .
H19 H -0.042306 0.261670 0.675288 0.035 Uiso 1 1 calc R . . . .
C20 C -0.3249(3) 0.26941(15) 0.5582(3) 0.0266(8) Uani 1 1 d . . . . .
H20 H -0.333414 0.235864 0.567508 0.032 Uiso 1 1 calc R . . . .
C21 C -0.3738(3) 0.35209(15) 0.5716(3) 0.0248(8) Uani 1 1 d . . . . .
C22 C 0.0050(3) 0.21447(15) 0.4194(3) 0.0279(9) Uani 1 1 d . . . . .
H22 H 0.041224 0.236752 0.469816 0.033 Uiso 1 1 calc R . . . .
C23 C -0.3873(3) 0.30306(16) 0.5838(3) 0.0280(9) Uani 1 1 d . . . . .
H23 H -0.439178 0.292570 0.609598 0.034 Uiso 1 1 calc R . . . .
C24 C -0.0726(4) 0.12953(18) 0.6233(4) 0.0398(11) Uani 1 1 d . . . . .
H24 H -0.079912 0.095809 0.609850 0.048 Uiso 1 1 calc R . . . .
C25 C 0.0045(4) 0.1943(2) 0.7335(3) 0.0379(11) Uani 1 1 d . . . . .
H25 H 0.050565 0.205009 0.796151 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0087(4) 0.14552(18) 0.7130(4) 0.0392(11) Uani 1 1 d . . . . .
O10 O -0.4922(7) 0.4288(3) 0.5379(5) 0.147(4) Uani 1 1 d . U . . .
O11 O -0.3567(6) 0.4224(2) 0.6862(6) 0.120(3) Uani 1 1 d . U . . .
O12 O -0.5097(6) 0.3705(2) 0.6522(5) 0.107(2) Uani 1 1 d . U . . .
O13 O -0.3322(4) 0.51940(18) 0.5953(3) 0.0669(12) Uani 1 1 d . . . . .
H13A H -0.290991 0.544693 0.597656 0.100 Uiso 1 1 d G . . . .
H13B H -0.396733 0.525303 0.548302 0.100 Uiso 1 1 d G . . . .
O14 O -0.2452(5) 0.06522(17) 0.3733(4) 0.0779(14) Uani 1 1 d . . . . .
H14A H -0.173822 0.060455 0.386676 0.117 Uiso 1 1 d G . . . .
H14B H -0.264664 0.088468 0.331385 0.117 Uiso 1 1 d G . . . .
O15 O -0.1795(6) 0.0213(2) 0.6830(5) 0.0975(19) Uani 1 1 d . . . . .
H15A H -0.171985 -0.004113 0.718709 0.146 Uiso 1 1 d G . . . .
H15B H -0.110679 0.028939 0.691745 0.146 Uiso 1 1 d G . . . .
O16 O -0.2846(9) 0.0221(2) 0.5147(8) 0.164(4) Uani 1 1 d . . . . .
H16A H -0.266880 0.036670 0.472210 0.246 Uiso 1 1 d G . . . .
H16B H -0.313160 0.044807 0.537633 0.246 Uiso 1 1 d G . . . .
N1 N -0.6577(4) 0.24339(17) 0.4307(3) 0.0493(11) Uani 1 1 d . . . . .
H1A H -0.653656 0.215626 0.460084 0.059 Uiso 1 1 calc R . . . .
H1B H -0.651747 0.270830 0.461575 0.059 Uiso 1 1 calc R . . . .
N2 N -0.6814(5) 0.20392(16) 0.2943(4) 0.0637(15) Uani 1 1 d . . . . .
H2A H -0.677654 0.175746 0.322325 0.076 Uiso 1 1 calc R . . . .
H2B H -0.691390 0.205087 0.233982 0.076 Uiso 1 1 calc R . . . .
N3 N -0.7006(5) 0.46714(16) 0.2079(4) 0.0613(14) Uani 1 1 d . . . . .
H3A H -0.706972 0.495850 0.181264 0.074 Uiso 1 1 calc R . . . .
H3B H -0.688239 0.464768 0.268638 0.074 Uiso 1 1 calc R . . . .
N4 N -0.7275(4) 0.42954(17) 0.0672(4) 0.0564(13) Uani 1 1 d . . . . .
H4A H -0.734358 0.457648 0.038304 0.068 Uiso 1 1 calc R . . . .
H4B H -0.732934 0.402473 0.035334 0.068 Uiso 1 1 calc R . . . .
C27 C -0.6100(4) 0.32939(17) 0.3410(4) 0.0437(12) Uani 1 1 d . . . . .
H27 H -0.556412 0.324871 0.404733 0.052 Uiso 1 1 calc R . . . .
C28 C -0.7669(4) 0.34171(19) 0.1552(4) 0.0407(11) Uani 1 1 d . . . . .
H28 H -0.820825 0.346315 0.091637 0.049 Uiso 1 1 calc R . . . .
C29 C -0.7570(4) 0.29727(18) 0.1986(4) 0.0392(11) Uani 1 1 d . . . . .
H29 H -0.802464 0.270859 0.164582 0.047 Uiso 1 1 calc R . . . .
C30 C -0.6723(4) 0.24388(18) 0.3421(4) 0.0426(12) Uani 1 1 d . . . . .
C31 C -0.6977(4) 0.37985(17) 0.2045(4) 0.0409(11) Uani 1 1 d . . . . .
C32 C -0.6178(5) 0.37326(18) 0.2976(4) 0.0465(12) Uani 1 1 d . . . . .
H32 H -0.569175 0.399087 0.330466 0.056 Uiso 1 1 calc R . . . .
C33 C -0.6802(4) 0.29119(16) 0.2925(3) 0.0363(10) Uani 1 1 d . . . . .
C34 C -0.7093(5) 0.42802(19) 0.1573(4) 0.0480(13) Uani 1 1 d . . . . .
N5 N -0.4790(3) 0.59226(14) 0.1720(3) 0.0325(8) Uani 1 1 d . . . . .
H5A H -0.519088 0.606985 0.117905 0.039 Uiso 1 1 calc R . . . .
H5B H -0.477367 0.603824 0.226108 0.039 Uiso 1 1 calc R . . . .
N6 N -0.4219(3) 0.53482(14) 0.0932(3) 0.0385(9) Uani 1 1 d . . . . .
H6A H -0.461177 0.548711 0.037932 0.046 Uiso 1 1 calc R . . . .
H6B H -0.382517 0.508479 0.095547 0.046 Uiso 1 1 calc R . . . .
N7 N -0.1229(3) 0.47751(12) 0.6028(2) 0.0271(7) Uani 1 1 d . . . . .
H7A H -0.074483 0.464373 0.655837 0.033 Uiso 1 1 calc R . . . .
H7B H -0.170815 0.499639 0.605020 0.033 Uiso 1 1 calc R . . . .
N8 N -0.0546(3) 0.43155(12) 0.5133(2) 0.0270(7) Uani 1 1 d . . . . .
H8A H -0.005016 0.417651 0.564952 0.032 Uiso 1 1 calc R . . . .
H8B H -0.057516 0.423438 0.456794 0.032 Uiso 1 1 calc R . . . .
C35 C -0.4221(3) 0.55339(15) 0.1720(3) 0.0292(9) Uani 1 1 d . . . . .
C36 C -0.3402(5) 0.47968(17) 0.2693(4) 0.0541(16) Uani 1 1 d . . . . .
H36 H -0.382750 0.460142 0.215729 0.065 Uiso 1 1 calc R . . . .
C37 C -0.3520(4) 0.52985(15) 0.2640(3) 0.0308(9) Uani 1 1 d . . . . .
C38 C -0.2661(5) 0.45844(16) 0.3531(3) 0.0492(14) Uani 1 1 d . . . . .
H38 H -0.256167 0.424287 0.356611 0.059 Uiso 1 1 calc R . . . .
C39 C -0.1238(3) 0.46418(14) 0.5207(3) 0.0238(8) Uani 1 1 d . . . . .
C40 C -0.2942(3) 0.55797(14) 0.3437(3) 0.0253(8) Uani 1 1 d . . . . .
H40 H -0.303935 0.592126 0.340456 0.030 Uiso 1 1 calc R . . . .
C41 C -0.2226(3) 0.53662(14) 0.4279(3) 0.0254(8) Uani 1 1 d . . . . .
H41 H -0.184640 0.555903 0.483001 0.030 Uiso 1 1 calc R . . . .
C42 C -0.2065(3) 0.48695(14) 0.4316(3) 0.0262(8) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 S1 O5 110.45(18) . . ?
O1 S1 C4 105.89(17) . . ?
O2 S1 O1 113.68(19) . . ?
O2 S1 O5 113.60(18) . . ?
O2 S1 C4 107.32(17) . . ?
O5 S1 C4 105.19(18) . . ?
O3 S2 C18 106.43(19) . . ?
O4 S2 O3 112.1(2) . . ?
O4 S2 C18 106.81(18) . . ?
O6 S2 O3 112.00(19) . . ?
O6 S2 O4 113.1(2) . . ?
O6 S2 C18 105.73(18) . . ?
O10 S3 C21 107.7(3) . . ?
O10 S3 O11 104.9(6) . . ?
O10 S3 O12 123.4(5) . . ?
O11 S3 C21 104.8(3) . . ?
O12 S3 C21 107.1(3) . . ?
O12 S3 O11 107.6(5) . . ?
O7 S4 O8 117.5(4) . . ?
O7 S4 O9 112.4(6) . . ?
O7 S4 C26 108.2(3) . . ?
O8 S4 O9 105.5(5) . . ?
O8 S4 C26 106.8(2) . . ?
O9 S4 C26 105.7(3) . . ?
C16 C1 C12 119.6(3) . . ?
C17 C1 C12 121.2(4) . . ?
C17 C1 C16 119.1(3) . . ?
C13 C2 C11 121.7(3) . . ?
C20 C2 C11 119.6(4) . . ?
C20 C2 C13 118.7(4) . . ?
C4 C3 C22 119.8(4) . . ?
C3 C4 S1 121.2(3) . . ?
C3 C4 C9 120.3(4) . . ?
C9 C4 S1 118.5(3) . . ?
C9 C5 C7 121.1(4) . . ?
C13 C6 C21 119.9(4) . . ?
C5 C7 C12 119.3(3) . . ?
C5 C7 C22 118.9(4) . . ?
C22 C7 C12 121.8(4) . . ?
C18 C8 C17 119.4(4) . . ?
C5 C9 C4 119.7(4) . . ?
C14 C10 C11 120.7(4) . . ?
C19 C10 C11 121.2(4) . . ?
C19 C10 C14 117.9(4) . . ?
C2 C11 C10 116.4(3) . . ?
C12 C11 C2 120.4(3) . . ?
C12 C11 C10 123.2(4) . . ?
C1 C12 C7 114.7(3) . . ?
C11 C12 C1 122.2(4) . . ?
C11 C12 C7 123.2(3) . . ?
C6 C13 C2 120.8(4) . . ?
C24 C14 C10 121.6(4) . . ?
C16 C15 C18 119.5(4) . . ?
C15 C16 C1 120.5(4) . . ?
C1 C17 C8 120.7(4) . . ?
C8 C18 S2 120.7(3) . . ?
C8 C18 C15 120.7(4) . . ?
C15 C18 S2 118.5(3) . . ?
C10 C19 C25 120.4(4) . . ?
C23 C20 C2 120.5(4) . . ?
C6 C21 S3 119.0(3) . . ?
C23 C21 S3 120.8(3) . . ?
C23 C21 C6 120.2(4) . . ?
C7 C22 C3 120.3(4) . . ?
C20 C23 C21 119.9(4) . . ?
C26 C24 C14 119.4(5) . . ?
C26 C25 C19 119.5(4) . . ?
C24 C26 S4 118.2(4) . . ?
C24 C26 C25 121.1(4) . . ?
C25 C26 S4 120.6(4) . . ?
C32 C27 C33 120.4(5) . . ?
C29 C28 C31 119.8(5) . . ?
C28 C29 C33 119.8(5) . . ?
N1 C30 N2 121.5(5) . . ?
N1 C30 C33 119.6(5) . . ?
N2 C30 C33 118.9(5) . . ?
C28 C31 C32 120.4(4) . . ?
C28 C31 C34 119.7(5) . . ?
C32 C31 C34 120.0(5) . . ?
C27 C32 C31 119.5(5) . . ?
C27 C33 C30 119.6(4) . . ?
C29 C33 C27 120.0(4) . . ?
C29 C33 C30 120.4(4) . . ?
N3 C34 C31 118.8(5) . . ?
N4 C34 N3 122.4(5) . . ?
N4 C34 C31 118.8(5) . . ?
N5 C35 N6 122.2(4) . . ?
N5 C35 C37 119.4(4) . . ?
N6 C35 C37 118.4(4) . . ?
C38 C36 C37 119.6(4) . . ?
C36 C37 C35 120.1(4) . . ?
C40 C37 C35 119.9(4) . . ?
C40 C37 C36 120.0(4) . . ?
C42 C38 C36 120.0(4) . . ?
N7 C39 N8 122.4(4) . . ?
N7 C39 C42 119.1(4) . . ?
N8 C39 C42 118.4(4) . . ?
C41 C40 C37 120.3(4) . . ?
C40 C41 C42 119.6(4) . . ?
C38 C42 C39 119.9(4) . . ?
C38 C42 C41 120.4(4) . . ?
C41 C42 C39 119.7(3) . . ?
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
S1 O1 1.463(3) . ?
S1 O2 1.440(3) . ?
S1 O5 1.469(3) . ?
S1 C4 1.773(4) . ?
S2 O3 1.459(3) . ?
S2 O4 1.455(3) . ?
S2 O6 1.452(3) . ?
S2 C18 1.771(4) . ?
S3 C21 1.765(4) . ?
S3 O10 1.369(6) . ?
S3 O11 1.465(7) . ?
S3 O12 1.417(6) . ?
S4 O7 1.372(7) . ?
S4 O8 1.398(5) . ?
S4 O9 1.473(8) . ?
S4 C26 1.790(4) . ?
C1 C12 1.496(5) . ?
C1 C16 1.398(6) . ?
C1 C17 1.387(6) . ?
C2 C11 1.489(5) . ?
C2 C13 1.400(6) . ?
C2 C20 1.394(6) . ?
C3 C4 1.377(5) . ?
C3 C22 1.395(6) . ?
C4 C9 1.392(5) . ?
C5 C7 1.389(6) . ?
C5 C9 1.376(6) . ?
C6 C13 1.375(6) . ?
C6 C21 1.388(6) . ?
C7 C12 1.507(5) . ?
C7 C22 1.393(6) . ?
C8 C17 1.392(6) . ?
C8 C18 1.382(6) . ?
C10 C11 1.489(5) . ?
C10 C14 1.398(6) . ?
C10 C19 1.386(6) . ?
C11 C12 1.344(6) . ?
C14 C24 1.382(6) . ?
C15 C16 1.384(6) . ?
C15 C18 1.388(6) . ?
C19 C25 1.400(6) . ?
C20 C23 1.385(6) . ?
C21 C23 1.387(6) . ?
C24 C26 1.360(8) . ?
C25 C26 1.378(7) . ?
N1 C30 1.292(7) . ?
N2 C30 1.303(7) . ?
N3 C34 1.307(8) . ?
N4 C34 1.303(7) . ?
C27 C32 1.366(7) . ?
C27 C33 1.394(7) . ?
C28 C29 1.377(7) . ?
C28 C31 1.391(7) . ?
C29 C33 1.389(7) . ?
C30 C33 1.493(6) . ?
C31 C32 1.395(7) . ?
C31 C34 1.491(7) . ?
N5 C35 1.301(6) . ?
N6 C35 1.312(6) . ?
N7 C39 1.305(5) . ?
N8 C39 1.305(5) . ?
C35 C37 1.483(6) . ?
C36 C37 1.392(6) . ?
C36 C38 1.385(6) . ?
C37 C40 1.384(6) . ?
C38 C42 1.383(6) . ?
C39 C42 1.491(5) . ?
C40 C41 1.380(6) . ?
C41 C42 1.385(6) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 83.3 22.2 ?
2 0.157 0.187 0.039 43.7 17.1 ?
3 0.157 0.313 0.539 43.7 17.1 ?
4 0.000 0.500 0.000 83.3 22.2 ?
5 -0.157 0.687 0.461 43.7 17.1 ?
6 -0.157 0.813 -0.039 43.7 17.1 ?
