#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:03:58 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302555 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575524.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_1575524
loop_
_publ_author_name
'Sun, Yonghui'
'Shu, Yuqing'
'Zheng, Li'
'Song, Yufei'
'Huang, Baotong'
'Xu, Xiufang'
'Chen, Haohua'
'Chang, Junbiao'
'Xin, Pengyang'
_publ_section_title
;
 Cyclization-enhanced photoactivatable reversible room-temperature
 phosphorescence for efficient real-time light printing.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17812
_journal_page_last               17819
_journal_paper_doi               10.1039/d5sc05008a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C30 H22.5 N1.5 O1.5 S1.5)'
_chemical_formula_sum            'C60 H45 N3 O3 S3'
_chemical_formula_weight         952.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7606(5)
_cell_length_b                   24.5346(10)
_cell_length_c                   22.9833(10)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      2.64
_cell_volume                     6060.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.504
_diffrn_reflns_theta_min         1.925
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.6516.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11377
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0922
_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)+(0.1783P)²+10.0839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9326
_reflns_number_total             11377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05008a3.cif
_cod_data_source_block           cu_250226syh2_0ma
_cod_depositor_comments
'Adding full bibliography for 1575524--1575526.cif.'
_cod_database_code               1575524
_shelx_shelxl_version_number     2019/2
_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   0.870
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O5, C2, C19, C55, C51, C54, C57
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) O5(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C53(H53A,H53B), C10(H10A,H10B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C47(H47), C75(H75), C9(H9), C71(H71), C30(H30), C52(H52), C78(H78),
 C73(H73), C49(H49), C6(H6), C79(H79), C59(H59), C14(H14), C31(H31), C28(H28),
 C63(H63), C76(H76), C34(H34), C18(H18), C35(H35), C32(H32), C43(H43), C26(H26),
  C60(H60), C54(H54), C15(H15), C57(H57), C11(H11), C13(H13), C55(H55), C19(H19)
4.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C5(H5A,H5B,H5C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_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
S2 S 0.991520 0.250000 0.391590 0.044 Uani 1 2 d S T P . .
S44 S 0.462970 0.250000 0.877140 0.049 Uani 1 2 d S T P . .
S65 S 0.192980 0.402400 0.654610 0.054 Uani 1 1 d . . . . .
S20 S 0.660750 0.102520 0.156880 0.060 Uani 1 1 d . . . . .
O37 O 1.376840 -0.010400 0.057170 0.068 Uani 1 1 d . . . . .
N5 N 0.851720 0.250000 0.500520 0.045 Uani 1 2 d S T P . .
O81 O 0.900310 0.521480 0.553750 0.067 Uani 1 1 d . . . . .
N48 N 0.328340 0.250000 0.991540 0.046 Uani 1 2 d S T P . .
N69 N 0.453600 0.436350 0.627990 0.047 Uani 1 1 d . . . . .
N24 N 0.923460 0.070060 0.127960 0.047 Uani 1 1 d . . . . .
C4 C 0.839110 0.201080 0.467590 0.040 Uani 1 1 d . . . . .
C66 C 0.424000 0.442610 0.687220 0.041 Uani 1 1 d . . . . .
C46 C 0.326800 0.300580 0.960200 0.041 Uani 1 1 d . . . . .
C21 C 0.896270 0.064800 0.187610 0.045 Uani 1 1 d . . . . .
O19 O 1.008560 0.250000 0.736670 0.091 Uani 1 2 d S T P . .
C3 C 0.899830 0.195620 0.415590 0.039 Uani 1 1 d . . . . .
C1 C 0.887930 0.147680 0.383070 0.044 Uani 1 1 d . . . . .
H1 H 0.928506 0.144658 0.348438 0.053 Uiso 1 1 calc R U . . .
C47 C 0.380110 0.353790 0.876270 0.044 Uani 1 1 d . . . . .
H47 H 0.415113 0.355267 0.840128 0.053 Uiso 1 1 calc R U . . .
C72 C 0.570090 0.459330 0.610190 0.044 Uani 1 1 d . . . . .
C45 C 0.381150 0.304990 0.906820 0.041 Uani 1 1 d . . . . .
C50 C 0.327410 0.400630 0.898920 0.046 Uani 1 1 d . . . . .
C62 C 0.307220 0.426000 0.705270 0.044 Uani 1 1 d . . . . .
C70 C 0.405440 0.392340 0.594960 0.042 Uani 1 1 d . . . . .
C75 C 0.682920 0.435350 0.625690 0.050 Uani 1 1 d . . . . .
H75 H 0.685589 0.404521 0.649264 0.060 Uiso 1 1 calc R U . . .
C68 C 0.290260 0.369870 0.605550 0.044 Uani 1 1 d . . . . .
C27 C 1.040530 0.048600 0.110270 0.045 Uani 1 1 d . . . . .
C9 C 0.754120 0.111130 0.452340 0.052 Uani 1 1 d . . . . .
H9 H 0.705632 0.082628 0.465246 0.063 Uiso 1 1 calc R U . . .
C25 C 0.869030 0.112220 0.092870 0.045 Uani 1 1 d . . . . .
C17 C 0.779510 0.081240 0.206890 0.047 Uani 1 1 d . . . . .
C71 C 0.246520 0.324310 0.575050 0.048 Uani 1 1 d . . . . .
H71 H 0.171197 0.308905 0.584506 0.058 Uiso 1 1 calc R U . . .
C7 C 0.817090 0.104730 0.401380 0.047 Uani 1 1 d . . . . .
C74 C 0.312370 0.301050 0.530680 0.047 Uani 1 1 d . . . . .
C51 C 0.273750 0.250000 1.046530 0.058 Uani 1 2 d S T P . .
C30 C 1.151160 0.075400 0.123430 0.052 Uani 1 1 d . . . . .
H30 H 1.150951 0.107733 0.144545 0.062 Uiso 1 1 calc R U . . .
C52 C 0.275250 0.396170 0.953020 0.052 Uani 1 1 d . . . . .
H52 H 0.241306 0.426946 0.969710 0.062 Uiso 1 1 calc R U . . .
C23 C 0.752700 0.134000 0.104840 0.048 Uani 1 1 d . . . . .
C78 C 0.791270 0.456820 0.606450 0.052 Uani 1 1 d . . . . .
H78 H 0.867248 0.440730 0.617209 0.063 Uiso 1 1 calc R U . . .
C73 C 0.469540 0.369910 0.549560 0.050 Uani 1 1 d . . . . .
H73 H 0.545265 0.384991 0.540202 0.060 Uiso 1 1 calc R U . . .
C49 C 0.272830 0.347310 0.982280 0.051 Uani 1 1 d . . . . .
H49 H 0.234340 0.345442 1.017553 0.061 Uiso 1 1 calc R U . . .
C80 C 0.787170 0.502870 0.570690 0.049 Uani 1 1 d . . . . .
C6 C 0.761930 0.158500 0.483960 0.051 Uani 1 1 d . . . . .
H6 H 0.715316 0.162353 0.516697 0.062 Uiso 1 1 calc R U . . .
C79 C 0.675720 0.526530 0.555030 0.054 Uani 1 1 d . . . . .
H79 H 0.672812 0.557356 0.531452 0.065 Uiso 1 1 calc R U . . .
C59 C 0.279230 0.430110 0.763360 0.049 Uani 1 1 d . . . . .
H59 H 0.202702 0.417384 0.774672 0.059 Uiso 1 1 calc R U . . .
C36 C 1.263230 0.006620 0.074600 0.049 Uani 1 1 d . . . . .
C14 C 0.754840 0.076590 0.265540 0.053 Uani 1 1 d . . . . .
H14 H 0.678927 0.088959 0.277987 0.064 Uiso 1 1 calc R U . . .
C12 C 0.839650 0.054170 0.305810 0.052 Uani 1 1 d . . . . .
C31 C 1.041880 0.000310 0.080260 0.051 Uani 1 1 d . . . . .
H31 H 0.967744 -0.018383 0.072379 0.061 Uiso 1 1 calc R U . . .
C56 C 0.361830 0.452640 0.805290 0.050 Uani 1 1 d . . . . .
C28 C 0.926410 0.133540 0.045070 0.052 Uani 1 1 d . . . . .
H28 H 1.002875 0.119542 0.035235 0.062 Uiso 1 1 calc R U . . .
C63 C 0.505910 0.465360 0.729080 0.053 Uani 1 1 d . . . . .
H63 H 0.583388 0.477360 0.718238 0.063 Uiso 1 1 calc R U . . .
C76 C 0.566320 0.504250 0.574560 0.050 Uani 1 1 d . . . . .
H76 H 0.490132 0.519932 0.563372 0.060 Uiso 1 1 calc R U . . .
C34 C 1.261750 0.054680 0.105570 0.056 Uani 1 1 d . . . . .
H34 H 1.335749 0.073172 0.114429 0.067 Uiso 1 1 calc R U . . .
C18 C 0.980310 0.041800 0.228120 0.056 Uani 1 1 d . . . . .
H18 H 1.057350 0.029874 0.216622 0.068 Uiso 1 1 calc R U . . .
C35 C 1.152950 -0.021160 0.061390 0.054 Uani 1 1 d . . . . .
H35 H 1.153128 -0.053522 0.040325 0.065 Uiso 1 1 calc R U . . .
C32 C 0.872580 0.175150 0.011660 0.056 Uani 1 1 d . . . . .
H32 H 0.911515 0.187120 -0.021219 0.067 Uiso 1 1 calc R U . . .
C43 C 0.423000 0.325660 0.518060 0.053 Uani 1 1 d . . . . .
H43 H 0.467569 0.312172 0.487563 0.063 Uiso 1 1 calc R U . . .
C26 C 0.702660 0.176970 0.072540 0.055 Uani 1 1 d . . . . .
H26 H 0.626515 0.191366 0.082287 0.065 Uiso 1 1 calc R U . . .
C29 C 0.762220 0.199210 0.026220 0.052 Uani 1 1 d . . . . .
C8 C 0.891520 0.250000 0.559360 0.052 Uani 1 2 d S T P . .
C77 C 0.267930 0.250000 0.499200 0.056 Uani 1 2 d S T P . .
H77A H 0.177710 0.250000 0.495803 0.067 Uiso 1 2 calc R U P . .
H77B H 0.298249 0.250000 0.460167 0.067 Uiso 1 2 calc R U P . .
C60 C 0.475150 0.470600 0.786390 0.055 Uani 1 1 d . . . . .
H60 H 0.531936 0.486603 0.813045 0.067 Uiso 1 1 calc R U . . .
C54 C 0.147510 0.250000 1.051950 0.064 Uani 1 2 d S T P . .
H54 H 0.095042 0.250000 1.018527 0.076 Uiso 1 2 calc R U P . .
C15 C 0.949970 0.036490 0.285790 0.057 Uani 1 1 d . . . . .
H15 H 1.007280 0.020173 0.311966 0.069 Uiso 1 1 calc R U . . .
C53 C 0.329870 0.455020 0.867640 0.058 Uani 1 1 d . . . . .
H53A H 0.248710 0.471913 0.869695 0.070 Uiso 1 1 calc R U . . .
H53B H 0.389716 0.478442 0.888374 0.070 Uiso 1 1 calc R U . . .
C57 C 0.095920 0.250000 1.106290 0.091 Uani 1 2 d S T P D .
H57 H 0.009871 0.250000 1.108541 0.109 Uiso 1 2 calc R U P . .
C10 C 0.810100 0.050730 0.369420 0.060 Uani 1 1 d . . . . .
H10A H 0.867743 0.025469 0.388886 0.073 Uiso 1 1 calc R U . . .
H10B H 0.726971 0.035942 0.372042 0.073 Uiso 1 1 calc R U . . .
C33 C 0.711170 0.250000 -0.004450 0.063 Uani 1 2 d S T P . .
H33A H 0.621042 0.250000 -0.004309 0.075 Uiso 1 2 calc R U P . .
H33B H 0.734624 0.250001 -0.044648 0.075 Uiso 1 2 calc R U P . .
C16 C 0.972640 0.250000 0.677730 0.068 Uani 1 2 d S T P . .
C11 C 0.914120 0.298460 0.590240 0.060 Uani 1 1 d . . . . .
H11 H 0.902373 0.331645 0.571193 0.072 Uiso 1 1 calc R U . . .
C82 C 0.902270 0.565050 0.513370 0.074 Uani 1 1 d . . . . .
H82A H 0.862368 0.553849 0.477017 0.111 Uiso 1 1 calc R U . . .
H82B H 0.986900 0.575059 0.507342 0.111 Uiso 1 1 calc R U . . .
H82C H 0.858871 0.595771 0.528384 0.111 Uiso 1 1 calc R U . . .
C13 C 0.953290 0.298080 0.648090 0.071 Uani 1 1 d . . . . .
H13 H 0.966926 0.330968 0.667496 0.086 Uiso 1 1 calc R U . . .
C38 C 1.380790 -0.056880 0.020560 0.082 Uani 1 1 d . . . . .
H38A H 1.328413 -0.050934 -0.013918 0.123 Uiso 1 1 calc R U . . .
H38B H 1.351861 -0.088192 0.040956 0.123 Uiso 1 1 calc R U . . .
H38C H 1.464768 -0.062957 0.009876 0.123 Uiso 1 1 calc R U . . .
C55 C 0.349200 0.250000 1.096810 0.102 Uani 1 2 d S T P . .
H55 H 0.435267 0.250000 1.094639 0.122 Uiso 1 2 calc R U P . .
C22 C 1.141590 0.250000 0.749440 0.125 Uani 1 2 d S T P . .
H22A H 1.176806 0.282944 0.734888 0.188 Uiso 0.5 1 calc R U P A -1
H22B H 1.178071 0.219150 0.731091 0.188 Uiso 0.5 1 calc R U P B -1
H22C H 1.158174 0.247906 0.790816 0.188 Uiso 0.5 1 calc R U P C -1
O5 O 0.123610 0.269560 1.208360 0.119 Uani 0.5 1 d . . P D -1
C19 C 0.295520 0.250000 1.151690 0.108 Uani 1 2 d S T P D .
H19 H 0.345853 0.250000 1.185800 0.130 Uiso 1 2 calc R U P . .
C2 C 0.166720 0.250000 1.154130 0.105 Uani 1 2 d S T P . .
C5 C -0.005680 0.268500 1.213350 0.210 Uani 0.5 1 d . . P D -1
H5A H -0.046299 0.278741 1.176827 0.315 Uiso 0.5 1 calc R U P E -1
H5B H -0.028183 0.293642 1.243042 0.315 Uiso 0.5 1 calc R U P F -1
H5C H -0.031089 0.232391 1.223597 0.315 Uiso 0.5 1 calc R U P G -1
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
C3 S2 C3 98.3 . 4_565 ?
C45 S44 C45 99.6 . 4_565 ?
C62 S65 C68 98.9 . . ?
C17 S20 C23 99.2 . . ?
C36 O37 C38 118.2 . . ?
C4 N5 C4 115.2 4_565 . ?
C8 N5 C4 122.1 . . ?
C8 N5 C4 122.1 . 4_565 ?
C80 O81 C82 118.6 . . ?
C46 N48 C46 119.8 . 4_565 ?
C51 N48 C46 116.9 . 4_565 ?
C51 N48 C46 116.9 . . ?
C66 N69 C72 117.8 . . ?
C70 N69 C66 120.4 . . ?
C70 N69 C72 116.5 . . ?
C21 N24 C27 117.6 . . ?
C25 N24 C21 121.0 . . ?
C25 N24 C27 116.5 . . ?
C3 C4 N5 120.0 . . ?
C3 C4 C6 117.9 . . ?
C6 C4 N5 122.0 . . ?
C62 C66 N69 119.9 . . ?
C63 C66 N69 122.8 . . ?
C63 C66 C62 117.3 . . ?
C45 C46 N48 121.1 . . ?
C45 C46 C49 117.4 . . ?
C49 C46 N48 121.6 . . ?
C17 C21 N24 120.4 . . ?
C18 C21 N24 121.7 . . ?
C18 C21 C17 117.8 . . ?
C16 O19 C22 114.9 . . ?
C4 C3 S2 119.2 . . ?
C1 C3 S2 120.5 . . ?
C1 C3 C4 120.3 . . ?
C3 C1 H1 119.4 . . ?
C7 C1 C3 121.2 . . ?
C7 C1 H1 119.4 . . ?
C45 C47 H47 119.5 . . ?
C45 C47 C50 121.0 . . ?
C50 C47 H47 119.5 . . ?
C75 C72 N69 121.5 . . ?
C76 C72 N69 118.7 . . ?
C76 C72 C75 119.7 . . ?
C46 C45 S44 121.4 . . ?
C47 C45 S44 117.1 . . ?
C47 C45 C46 121.4 . . ?
C47 C50 C52 117.3 . . ?
C47 C50 C53 122.1 . . ?
C52 C50 C53 120.6 . . ?
C66 C62 S65 120.6 . . ?
C59 C62 S65 119.0 . . ?
C59 C62 C66 120.3 . . ?
C68 C70 N69 121.2 . . ?
C68 C70 C73 117.0 . . ?
C73 C70 N69 121.7 . . ?
C72 C75 H75 119.9 . . ?
C78 C75 C72 120.3 . . ?
C78 C75 H75 119.9 . . ?
C70 C68 S65 119.7 . . ?
C71 C68 S65 119.3 . . ?
C71 C68 C70 120.9 . . ?
C30 C27 N24 121.3 . . ?
C31 C27 N24 119.3 . . ?
C31 C27 C30 119.4 . . ?
C7 C9 H9 119.3 . . ?
C6 C9 H9 119.3 . . ?
C6 C9 C7 121.5 . . ?
C23 C25 N24 120.9 . . ?
C28 C25 N24 122.4 . . ?
C28 C25 C23 116.7 . . ?
C21 C17 S20 120.6 . . ?
C14 C17 S20 119.4 . . ?
C14 C17 C21 119.8 . . ?
C68 C71 H71 119.1 . . ?
C68 C71 C74 121.8 . . ?
C74 C71 H71 119.1 . . ?
C1 C7 C9 118.1 . . ?
C1 C7 C10 122.3 . . ?
C9 C7 C10 119.5 . . ?
C71 C74 C77 122.0 . . ?
C43 C74 C71 116.8 . . ?
C43 C74 C77 121.2 . . ?
C54 C51 N48 122.5 . . ?
C54 C51 C55 117.9 . . ?
C55 C51 N48 119.6 . . ?
C27 C30 H30 119.7 . . ?
C34 C30 C27 120.5 . . ?
C34 C30 H30 119.7 . . ?
C50 C52 H52 119.2 . . ?
C49 C52 C50 121.5 . . ?
C49 C52 H52 119.2 . . ?
C25 C23 S20 120.2 . . ?
C26 C23 S20 118.7 . . ?
C26 C23 C25 120.9 . . ?
C75 C78 H78 120.1 . . ?
C75 C78 C80 119.9 . . ?
C80 C78 H78 120.1 . . ?
C70 C73 H73 119.3 . . ?
C43 C73 C70 121.5 . . ?
C43 C73 H73 119.3 . . ?
C46 C49 H49 119.3 . . ?
C52 C49 C46 121.4 . . ?
C52 C49 H49 119.3 . . ?
O81 C80 C78 115.7 . . ?
C79 C80 O81 124.3 . . ?
C79 C80 C78 120.0 . . ?
C4 C6 H6 119.6 . . ?
C9 C6 C4 120.8 . . ?
C9 C6 H6 119.6 . . ?
C80 C79 H79 120.2 . . ?
C80 C79 C76 119.6 . . ?
C76 C79 H79 120.2 . . ?
C62 C59 H59 118.9 . . ?
C62 C59 C56 122.2 . . ?
C56 C59 H59 118.9 . . ?
O37 C36 C34 116.5 . . ?
O37 C36 C35 123.5 . . ?
C34 C36 C35 120.1 . . ?
C17 C14 H14 119.0 . . ?
C12 C14 C17 122.0 . . ?
C12 C14 H14 119.0 . . ?
C14 C12 C10 120.4 . . ?
C15 C12 C14 117.2 . . ?
C15 C12 C10 122.4 . . ?
C27 C31 H31 119.5 . . ?
C27 C31 C35 120.9 . . ?
C35 C31 H31 119.5 . . ?
C59 C56 C53 120.7 . . ?
C60 C56 C59 116.7 . . ?
C60 C56 C53 122.5 . . ?
C25 C28 H28 119.2 . . ?
C32 C28 C25 121.7 . . ?
C32 C28 H28 119.2 . . ?
C66 C63 H63 119.2 . . ?
C60 C63 C66 121.6 . . ?
C60 C63 H63 119.2 . . ?
C72 C76 C79 120.5 . . ?
C72 C76 H76 119.7 . . ?
C79 C76 H76 119.7 . . ?
C30 C34 C36 120.2 . . ?
C30 C34 H34 119.9 . . ?
C36 C34 H34 119.9 . . ?
C21 C18 H18 119.9 . . ?
C21 C18 C15 120.2 . . ?
C15 C18 H18 119.9 . . ?
C36 C35 C31 118.9 . . ?
C36 C35 H35 120.6 . . ?
C31 C35 H35 120.6 . . ?
C28 C32 H32 119.3 . . ?
C29 C32 C28 121.4 . . ?
C29 C32 H32 119.3 . . ?
C74 C43 C73 121.8 . . ?
C74 C43 H43 119.1 . . ?
C73 C43 H43 119.1 . . ?
C23 C26 H26 119.0 . . ?
C29 C26 C23 122.1 . . ?
C29 C26 H26 119.0 . . ?
C32 C29 C26 117.1 . . ?
C32 C29 C33 122.2 . . ?
C26 C29 C33 120.6 . . ?
N5 C8 C11 121.8 . . ?
N5 C8 C11 121.8 . 4_565 ?
C11 C8 C11 116.3 . 4_565 ?
C74 C77 C74 111.9 4_565 . ?
C74 C77 H77A 109.2 4_565 . ?
C74 C77 H77A 109.2 . . ?
C74 C77 H77B 109.2 . . ?
C74 C77 H77B 109.2 4_565 . ?
H77A C77 H77B 107.9 . . ?
C56 C60 H60 119.1 . . ?
C63 C60 C56 121.8 . . ?
C63 C60 H60 119.1 . . ?
C51 C54 H54 119.2 . . ?
C51 C54 C57 121.6 . . ?
C57 C54 H54 119.2 . . ?
C12 C15 C18 122.9 . . ?
C12 C15 H15 118.6 . . ?
C18 C15 H15 118.6 . . ?
C50 C53 H53A 108.4 . . ?
C50 C53 H53B 108.4 . . ?
C56 C53 C50 115.6 . . ?
C56 C53 H53A 108.4 . . ?
C56 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C54 C57 H57 119.6 . . ?
C2 C57 C54 120.9 . . ?
C2 C57 H57 119.6 . . ?
C7 C10 H10A 108.7 . . ?
C7 C10 H10B 108.7 . . ?
C12 C10 C7 114.3 . . ?
C12 C10 H10A 108.7 . . ?
C12 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C29 C33 C29 110.1 . 4_565 ?
C29 C33 H33A 109.6 . . ?
C29 C33 H33A 109.6 4_565 . ?
C29 C33 H33B 109.6 . . ?
C29 C33 H33B 109.6 4_565 . ?
H33A C33 H33B 108.2 . . ?
C13 C16 O19 120.8 4_565 . ?
C13 C16 O19 120.8 . . ?
C13 C16 C13 118.5 . 4_565 ?
C8 C11 H11 119.3 . . ?
C13 C11 C8 121.4 . . ?
C13 C11 H11 119.3 . . ?
O81 C82 H82A 109.5 . . ?
O81 C82 H82B 109.5 . . ?
O81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C16 C13 C11 121.1 . . ?
C16 C13 H13 119.4 . . ?
C11 C13 H13 119.4 . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C51 C55 H55 120.1 . . ?
C51 C55 C19 119.9 . . ?
C19 C55 H55 120.1 . . ?
O19 C22 H22A 109.5 . . ?
O19 C22 H22B 109.5 . . ?
O19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 O5 C2 115.5 . . ?
C55 C19 H19 120.4 . . ?
C2 C19 C55 119.3 . . ?
C2 C19 H19 120.4 . . ?
C57 C2 O5 122.1 . . ?
C57 C2 C19 120.4 . . ?
C19 C2 O5 113.7 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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
S2 C3 1.7644 . ?
S2 C3 1.7644 4_565 ?
S44 C45 1.7668 . ?
S44 C45 1.7669 4_565 ?
S65 C62 1.7484 . ?
S65 C68 1.7674 . ?
S20 C17 1.7544 . ?
S20 C23 1.7680 . ?
O37 C36 1.3708 . ?
O37 C38 1.4191 . ?
N5 C4 1.4217 4_565 ?
N5 C4 1.4217 . ?
N5 C8 1.3977 . ?
O81 C80 1.3749 . ?
O81 C82 1.4165 . ?
N48 C46 1.4345 . ?
N48 C46 1.4346 4_565 ?
N48 C51 1.4204 . ?
N69 C66 1.4220 . ?
N69 C72 1.4521 . ?
N69 C70 1.4039 . ?
N24 C21 1.4221 . ?
N24 C27 1.4427 . ?
N24 C25 1.4197 . ?
C4 C3 1.3973 . ?
C4 C6 1.3980 . ?
C66 C62 1.4036 . ?
C66 C63 1.3885 . ?
C46 C45 1.3898 . ?
C46 C49 1.3925 . ?
C21 C17 1.4121 . ?
C21 C18 1.3848 . ?
O19 C16 1.3897 . ?
O19 C22 1.4466 . ?
C3 C1 1.3960 . ?
C1 H1 0.9300 . ?
C1 C7 1.3788 . ?
C47 H47 0.9300 . ?
C47 C45 1.3877 . ?
C47 C50 1.3940 . ?
C72 C75 1.3796 . ?
C72 C76 1.3724 . ?
C50 C52 1.3942 . ?
C50 C53 1.5166 . ?
C62 C59 1.3871 . ?
C70 C68 1.3892 . ?
C70 C73 1.3930 . ?
C75 H75 0.9300 . ?
C75 C78 1.3728 . ?
C68 C71 1.3889 . ?
C27 C30 1.3800 . ?
C27 C31 1.3714 . ?
C9 H9 0.9300 . ?
C9 C7 1.3914 . ?
C9 C6 1.3710 . ?
C25 C23 1.4011 . ?
C25 C28 1.3894 . ?
C17 C14 1.3917 . ?
C71 H71 0.9300 . ?
C71 C74 1.3932 . ?
C7 C10 1.5149 . ?
C74 C43 1.3787 . ?
C74 C77 1.5119 . ?
C51 C54 1.3704 . ?
C51 C55 1.3782 . ?
C30 H30 0.9300 . ?
C30 C34 1.3757 . ?
C52 H52 0.9300 . ?
C52 C49 1.3754 . ?
C23 C26 1.3827 . ?
C78 H78 0.9300 . ?
C78 C80 1.3965 . ?
C73 H73 0.9300 . ?
C73 C43 1.3845 . ?
C49 H49 0.9300 . ?
C80 C79 1.3642 . ?
C6 H6 0.9300 . ?
C79 H79 0.9300 . ?
C79 C76 1.3927 . ?
C59 H59 0.9300 . ?
C59 C56 1.3919 . ?
C36 C34 1.3778 . ?
C36 C35 1.3887 . ?
C14 H14 0.9300 . ?
C14 C12 1.3807 . ?
C12 C15 1.3655 . ?
C12 C10 1.5142 . ?
C31 H31 0.9300 . ?
C31 C35 1.3952 . ?
C56 C60 1.3869 . ?
C56 C53 1.4917 . ?
C28 H28 0.9300 . ?
C28 C32 1.3865 . ?
C63 H63 0.9300 . ?
C63 C60 1.3803 . ?
C76 H76 0.9300 . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C18 C15 1.3872 . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C32 C29 1.3824 . ?
C43 H43 0.9300 . ?
C26 H26 0.9300 . ?
C26 C29 1.3824 . ?
C29 C33 1.5206 . ?
C8 C11 1.3996 . ?
C8 C11 1.3997 4_565 ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C60 H60 0.9300 . ?
C54 H54 0.9300 . ?
C54 C57 1.3922 . ?
C15 H15 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C57 H57 0.9300 . ?
C57 C2 1.3055 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C16 C13 1.3728 4_565 ?
C16 C13 1.3728 . ?
C11 H11 0.9300 . ?
C11 C13 1.3743 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C13 H13 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C19 1.4137 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O5 C2 1.4344 . ?
O5 C5 1.4020 . ?
C19 H19 0.9300 . ?
C19 C2 1.3899 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
_geom_torsion_publ_flag
S2 C3 C1 C7 179.7 . . . . ?
S65 C62 C59 C56 -174.7 . . . . ?
S65 C68 C71 C74 171.9 . . . . ?
S20 C17 C14 C12 172.4 . . . . ?
S20 C23 C26 C29 -171.8 . . . . ?
O37 C36 C34 C30 178.3 . . . . ?
O37 C36 C35 C31 -178.7 . . . . ?
N5 C4 C3 S2 -0.1 . . . . ?
N5 C4 C3 C1 179.9 . . . . ?
N5 C4 C6 C9 -178.2 . . . . ?
N5 C8 C11 C13 -180.0 . . . . ?
O81 C80 C79 C76 179.9 . . . . ?
N48 C46 C45 S44 -4.0 . . . . ?
N48 C46 C45 C47 -180.0 . . . . ?
N48 C46 C49 C52 177.8 . . . . ?
N48 C51 C54 C57 180.0 . . . . ?
N48 C51 C55 C19 180.0 . . . . ?
N69 C66 C62 S65 -4.9 . . . . ?
N69 C66 C62 C59 177.6 . . . . ?
N69 C66 C63 C60 -179.5 . . . . ?
N69 C72 C75 C78 177.6 . . . . ?
N69 C72 C76 C79 -178.0 . . . . ?
N69 C70 C68 S65 8.5 . . . . ?
N69 C70 C68 C71 -176.1 . . . . ?
N69 C70 C73 C43 178.4 . . . . ?
N24 C21 C17 S20 5.9 . . . . ?
N24 C21 C17 C14 -179.1 . . . . ?
N24 C21 C18 C15 -179.0 . . . . ?
N24 C27 C30 C34 -179.2 . . . . ?
N24 C27 C31 C35 178.7 . . . . ?
N24 C25 C23 S20 -9.6 . . . . ?
N24 C25 C23 C26 176.6 . . . . ?
N24 C25 C28 C32 -179.3 . . . . ?
C4 N5 C4 C3 45.3 4_565 . . . ?
C4 N5 C4 C6 -131.3 4_565 . . . ?
C4 N5 C8 C11 3.9 4_565 . . . ?
C4 N5 C8 C11 174.4 . . . . ?
C4 N5 C8 C11 -3.9 . . . 4_565 ?
C4 N5 C8 C11 -174.4 4_565 . . 4_565 ?
C4 C3 C1 C7 -0.3 . . . . ?
C66 N69 C72 C75 74.0 . . . . ?
C66 N69 C72 C76 -109.5 . . . . ?
C66 N69 C70 C68 30.9 . . . . ?
C66 N69 C70 C73 -150.3 . . . . ?
C66 C62 C59 C56 2.8 . . . . ?
C66 C63 C60 C56 1.1 . . . . ?
C46 N48 C46 C45 -31.0 4_565 . . . ?
C46 N48 C46 C49 150.1 4_565 . . . ?
C46 N48 C51 C54 -75.9 4_565 . . . ?
C46 N48 C51 C54 75.9 . . . . ?
C46 N48 C51 C55 104.1 4_565 . . . ?
C46 N48 C51 C55 -104.1 . . . . ?
C21 N24 C27 C30 -75.3 . . . . ?
C21 N24 C27 C31 104.1 . . . . ?
C21 N24 C25 C23 -28.2 . . . . ?
C21 N24 C25 C28 152.5 . . . . ?
C21 C17 C14 C12 -2.7 . . . . ?
C21 C18 C15 C12 -1.4 . . . . ?
O19 C16 C13 C11 -178.0 . . . . ?
C3 S2 C3 C4 -35.5 4_565 . . . ?
C3 S2 C3 C1 144.5 4_565 . . . ?
C3 C4 C6 C9 5.1 . . . . ?
C3 C1 C7 C9 2.1 . . . . ?
C3 C1 C7 C10 -175.4 . . . . ?
C1 C7 C10 C12 -23.9 . . . . ?
C47 C50 C52 C49 -1.6 . . . . ?
C47 C50 C53 C56 15.1 . . . . ?
C72 N69 C66 C62 173.6 . . . . ?
C72 N69 C66 C63 -5.6 . . . . ?
C72 N69 C70 C68 -175.3 . . . . ?
C72 N69 C70 C73 3.5 . . . . ?
C72 C75 C78 C80 -0.5 . . . . ?
C45 S44 C45 C46 30.2 4_565 . . . ?
C45 S44 C45 C47 -153.7 4_565 . . . ?
C45 C46 C49 C52 -1.2 . . . . ?
C45 C47 C50 C52 -0.5 . . . . ?
C45 C47 C50 C53 177.4 . . . . ?
C50 C47 C45 S44 -174.3 . . . . ?
C50 C47 C45 C46 1.8 . . . . ?
C50 C52 C49 C46 2.6 . . . . ?
C62 S65 C68 C70 -35.9 . . . . ?
C62 S65 C68 C71 148.6 . . . . ?
C62 C66 C63 C60 1.2 . . . . ?
C62 C59 C56 C60 -0.5 . . . . ?
C62 C59 C56 C53 -178.4 . . . . ?
C70 N69 C66 C62 -32.9 . . . . ?
C70 N69 C66 C63 147.8 . . . . ?
C70 N69 C72 C75 -80.5 . . . . ?
C70 N69 C72 C76 96.0 . . . . ?
C70 C68 C71 C74 -3.5 . . . . ?
C70 C73 C43 C74 -1.2 . . . . ?
C75 C72 C76 C79 -1.5 . . . . ?
C75 C78 C80 O81 179.8 . . . . ?
C75 C78 C80 C79 0.2 . . . . ?
C68 S65 C62 C66 34.0 . . . . ?
C68 S65 C62 C59 -148.5 . . . . ?
C68 C70 C73 C43 -2.7 . . . . ?
C68 C71 C74 C43 -0.5 . . . . ?
C68 C71 C74 C77 177.2 . . . . ?
C27 N24 C21 C17 -175.2 . . . . ?
C27 N24 C21 C18 2.3 . . . . ?
C27 N24 C25 C23 177.0 . . . . ?
C27 N24 C25 C28 -2.3 . . . . ?
C27 C30 C34 C36 -0.4 . . . . ?
C27 C31 C35 C36 1.4 . . . . ?
C9 C7 C10 C12 158.7 . . . . ?
C25 N24 C21 C17 30.3 . . . . ?
C25 N24 C21 C18 -152.1 . . . . ?
C25 N24 C27 C30 80.3 . . . . ?
C25 N24 C27 C31 -100.3 . . . . ?
C25 C23 C26 C29 2.1 . . . . ?
C25 C28 C32 C29 3.3 . . . . ?
C17 S20 C23 C25 35.7 . . . . ?
C17 S20 C23 C26 -150.4 . . . . ?
C17 C21 C18 C15 -1.3 . . . . ?
C17 C14 C12 C15 0.0 . . . . ?
C17 C14 C12 C10 179.0 . . . . ?
C71 C74 C43 C73 2.8 . . . . ?
C71 C74 C77 C74 -86.5 . . . 4_565 ?
C7 C9 C6 C4 -3.4 . . . . ?
C51 N48 C46 C45 178.1 . . . . ?
C51 N48 C46 C49 -0.8 . . . . ?
C51 C54 C57 C2 0.0 . . . . ?
C51 C55 C19 C2 0.0 . . . . ?
C30 C27 C31 C35 -2.0 . . . . ?
C52 C50 C53 C56 -167.1 . . . . ?
C23 S20 C17 C21 -33.8 . . . . ?
C23 S20 C17 C14 151.2 . . . . ?
C23 C25 C28 C32 1.4 . . . . ?
C23 C26 C29 C32 2.6 . . . . ?
C23 C26 C29 C33 -173.8 . . . . ?
C78 C80 C79 C76 -0.5 . . . . ?
C73 C70 C68 S65 -170.4 . . . . ?
C73 C70 C68 C71 5.0 . . . . ?
C49 C46 C45 S44 175.0 . . . . ?
C49 C46 C45 C47 -0.9 . . . . ?
C80 C79 C76 C72 1.1 . . . . ?
C6 C4 C3 S2 176.7 . . . . ?
C6 C4 C3 C1 -3.3 . . . . ?
C6 C9 C7 C1 -0.3 . . . . ?
C6 C9 C7 C10 177.3 . . . . ?
C59 C56 C60 C63 -1.4 . . . . ?
C59 C56 C53 C50 69.8 . . . . ?
C14 C12 C15 C18 2.1 . . . . ?
C14 C12 C10 C7 -74.0 . . . . ?
C31 C27 C30 C34 1.5 . . . . ?
C28 C25 C23 S20 169.7 . . . . ?
C28 C25 C23 C26 -4.1 . . . . ?
C28 C32 C29 C26 -5.3 . . . . ?
C28 C32 C29 C33 171.1 . . . . ?
C63 C66 C62 S65 174.4 . . . . ?
C63 C66 C62 C59 -3.0 . . . . ?
C76 C72 C75 C78 1.1 . . . . ?
C34 C36 C35 C31 -0.3 . . . . ?
C18 C21 C17 S20 -171.7 . . . . ?
C18 C21 C17 C14 3.3 . . . . ?
C35 C36 C34 C30 -0.1 . . . . ?
C32 C29 C33 C29 -88.9 . . . 4_565 ?
C43 C74 C77 C74 91.1 . . . 4_565 ?
C26 C29 C33 C29 87.3 . . . 4_565 ?
C8 N5 C4 C3 -125.7 . . . . ?
C8 N5 C4 C6 57.6 . . . . ?
C8 C11 C13 C16 0.5 . . . . ?
C77 C74 C43 C73 -174.9 . . . . ?
C60 C56 C53 C50 -107.8 . . . . ?
C54 C51 C55 C19 0.0 . . . . ?
C54 C57 C2 O5 156.7 . . . . ?
C54 C57 C2 C19 0.0 . . . . ?
C15 C12 C10 C7 104.9 . . . . ?
C53 C50 C52 C49 -179.6 . . . . ?
C53 C56 C60 C63 176.4 . . . . ?
C10 C12 C15 C18 -176.9 . . . . ?
C11 C8 C11 C13 -1.6 4_565 . . . ?
C82 O81 C80 C78 174.5 . . . . ?
C82 O81 C80 C79 -5.8 . . . . ?
C13 C16 C13 C11 0.7 4_565 . . . ?
C38 O37 C36 C34 -174.2 . . . . ?
C38 O37 C36 C35 4.2 . . . . ?
C55 C51 C54 C57 0.0 . . . . ?
C55 C19 C2 C57 0.0 . . . . ?
C55 C19 C2 O5 -158.6 . . . . ?
C22 O19 C16 C13 -90.7 . . . . ?
C22 O19 C16 C13 90.7 . . . 4_565 ?
C5 O5 C2 C57 23.9 . . . . ?
C5 O5 C2 C19 -177.9 . . . . ?
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 -0.500 -0.071 0.500 1908.5 530.1 ?
