#------------------------------------------------------------------------------
#$Date: 2024-10-06 12:05:51 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063423.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_7063423
loop_
_publ_author_name
'Zhao, He'
'Han, Wenkun'
'Xu, Jianan'
'Bi, Yan'
'Li, He'
'Yang, Tianyu'
'Ma, Xiaoyu'
'Su, Chunhui'
_publ_section_title
;
 Constructing highly efficient multiple resonance fluorescence materials
 by inserting benzothiophene within B/N-skeletons
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16119
_journal_page_last               16126
_journal_paper_doi               10.1039/D4NJ01922A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C62 H62 B N3 S2'
_chemical_formula_sum            'C62 H62 B N3 S2'
_chemical_formula_weight         924.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.216(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.434(2)
_cell_length_b                   10.2746(9)
_cell_length_c                   24.740(3)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      28.654
_cell_measurement_theta_min      2.397
_cell_volume                     5821.9(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            154316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.843
_diffrn_reflns_theta_min         2.154
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         15178
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0985
_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)+(0.1337P)²+3.1571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.3052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6986
_reflns_number_total             15178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01922a2.cif
_cod_data_source_block           SBN-1
_cod_depositor_comments
'Adding full bibliography for 7063422--7063423.cif.'
_cod_original_cell_volume        5821.8(10)
_cod_database_code               7063423
_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   0.975
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C43 \\sim C15: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C61 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C15) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C22(H22), C26(H26), C28(H28), C34(H34), C38(H38),
 C42(H42), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C62(H62), C31(H31),
  C2(H2), C17(H17), C35(H35), C37(H37), C19(H19), C5(H5), C21(H21), C11(H11),
 C45(H45), C23(H23), C47(H47)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C13(H13A,H13B,H13C), C53(H53A,H53B,
 H53C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C57(H57A,
 H57B,H57C), C29(H29A,H29B,H29C), C59(H59A,H59B,H59C), C15(H15A,H15B,H15C),
 C61(H61A,H61B,H61C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 1066Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[H2O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.15892(4) 0.86611(10) 0.50755(4) 0.0683(3) Uani 1 1 d . . . . .
S2 S 0.28201(5) 0.85126(12) 0.44866(4) 0.0781(3) Uani 1 1 d . . . . .
N3 N 0.23097(11) 0.7830(3) 0.66150(11) 0.0518(7) Uani 1 1 d . . . . .
N2 N 0.40252(12) 0.7643(3) 0.57977(12) 0.0579(7) Uani 1 1 d . . . . .
N1 N 0.42033(13) 0.6934(3) 0.77669(12) 0.0643(8) Uani 1 1 d . . . . .
C1 C 0.19326(14) 0.8117(3) 0.61135(14) 0.0505(8) Uani 1 1 d . . . . .
C4 C 0.29175(14) 0.7662(3) 0.66712(14) 0.0501(8) Uani 1 1 d . . . . .
C6 C 0.21474(14) 0.8321(3) 0.56424(14) 0.0526(8) Uani 1 1 d . . . . .
C8 C 0.20833(13) 0.7681(3) 0.71102(14) 0.0505(8) Uani 1 1 d . . . . .
C10 C 0.31555(13) 0.7760(3) 0.61894(13) 0.0490(8) Uani 1 1 d . . . . .
C12 C 0.46382(14) 0.7366(3) 0.58707(14) 0.0549(8) Uani 1 1 d . . . . .
C14 C 0.47456(15) 0.6260(3) 0.78505(15) 0.0572(9) Uani 1 1 d . . . . .
C16 C 0.19806(14) 0.8760(3) 0.74070(15) 0.0542(8) Uani 1 1 d . . . . .
H16 H 0.205814 0.958886 0.729011 0.065 Uiso 1 1 calc R U . . .
C18 C 0.12942(14) 0.8208(3) 0.60218(16) 0.0546(8) Uani 1 1 d . . . . .
C20 C 0.17607(16) 0.8599(3) 0.78812(16) 0.0606(9) Uani 1 1 d . . . . .
H20 H 0.168812 0.933114 0.807749 0.073 Uiso 1 1 calc R U . . .
C22 C 0.32642(14) 0.7393(3) 0.71870(14) 0.0548(8) Uani 1 1 d . . . . .
H22 H 0.309942 0.733543 0.749669 0.066 Uiso 1 1 calc R U . . .
C24 C 0.38639(14) 0.7209(3) 0.72356(14) 0.0554(8) Uani 1 1 d . . . . .
C26 C 0.48495(16) 0.5282(4) 0.75011(16) 0.0705(11) Uani 1 1 d . . . . .
H26 H 0.455304 0.502556 0.720803 0.085 Uiso 1 1 calc R U . . .
C28 C 0.19711(14) 0.6453(3) 0.72889(15) 0.0560(9) Uani 1 1 d . . . . .
H28 H 0.203952 0.572311 0.708928 0.067 Uiso 1 1 calc R U . . .
C30 C 0.40280(15) 0.7449(3) 0.82455(14) 0.0554(8) Uani 1 1 d . . . . .
C32 C 0.37696(14) 0.7566(3) 0.62612(14) 0.0528(8) Uani 1 1 d . . . . .
C34 C 0.51924(16) 0.6547(4) 0.83060(15) 0.0666(10) Uani 1 1 d . . . . .
H34 H 0.513118 0.716844 0.856123 0.080 Uiso 1 1 calc R U . . .
C36 C 0.37053(15) 0.7940(3) 0.52670(14) 0.0551(8) Uani 1 1 d . . . . .
C38 C 0.41179(14) 0.7314(4) 0.67800(14) 0.0587(9) Uani 1 1 d . . . . .
H38 H 0.451936 0.721670 0.682071 0.070 Uiso 1 1 calc R U . . .
C40 C 0.31127(15) 0.8188(3) 0.51731(14) 0.0573(9) Uani 1 1 d . . . . .
C42 C 0.17594(15) 0.6310(3) 0.77591(16) 0.0621(10) Uani 1 1 d . . . . .
H42 H 0.168836 0.547662 0.787566 0.075 Uiso 1 1 calc R U . . .
C44 C 0.57197(16) 0.5922(4) 0.83795(15) 0.0674(10) Uani 1 1 d . . . . .
H44 H 0.600880 0.613492 0.868620 0.081 Uiso 1 1 calc R U . . .
C46 C 0.08980(15) 0.8032(3) 0.63703(18) 0.0664(10) Uani 1 1 d . . . . .
H46 H 0.103316 0.780652 0.673918 0.080 Uiso 1 1 calc R U . . .
C48 C 0.38951(17) 0.6631(3) 0.86379(17) 0.0668(10) Uani 1 1 d . . . . .
H48 H 0.390845 0.573513 0.858886 0.080 Uiso 1 1 calc R U . . .
C50 C 0.58413(15) 0.4981(4) 0.80141(15) 0.0624(9) Uani 1 1 d . . . . .
C52 C 0.48227(16) 0.6130(4) 0.58173(17) 0.0675(10) Uani 1 1 d . . . . .
H52 H 0.455372 0.545248 0.576442 0.081 Uiso 1 1 calc R U . . .
C54 C 0.53894(17) 0.4678(4) 0.75811(16) 0.0712(11) Uani 1 1 d . . . . .
H54 H 0.544825 0.404196 0.733118 0.085 Uiso 1 1 calc R U . . .
C56 C 0.16464(15) 0.7375(3) 0.80701(15) 0.0571(9) Uani 1 1 d . . . . .
C58 C 0.37163(17) 0.8443(3) 0.92030(15) 0.0616(9) Uani 1 1 d . . . . .
C60 C 0.39349(17) 0.8021(3) 0.47637(16) 0.0617(9) Uani 1 1 d . . . . .
C62 C 0.37406(18) 0.7129(4) 0.91083(17) 0.0694(10) Uani 1 1 d . . . . .
H62 H 0.365050 0.655360 0.936814 0.083 Uiso 1 1 calc R U . . .
C31 C 0.40063(19) 0.8768(4) 0.83261(16) 0.0714(11) Uani 1 1 d . . . . .
H31 H 0.409462 0.933717 0.806333 0.086 Uiso 1 1 calc R U . . .
C2 C 0.50404(17) 0.8359(4) 0.59718(19) 0.0748(11) Uani 1 1 d . . . . .
H2 H 0.492145 0.920371 0.602672 0.090 Uiso 1 1 calc R U . . .
C33 C 0.58211(15) 0.6861(4) 0.59276(16) 0.0626(9) Uani 1 1 d . . . . .
C17 C 0.3854(2) 0.9248(4) 0.87952(16) 0.0743(11) Uani 1 1 d . . . . .
H17 H 0.384217 1.014532 0.884209 0.089 Uiso 1 1 calc R U . . .
C35 C 0.54059(17) 0.5867(4) 0.58404(18) 0.0728(11) Uani 1 1 d . . . . .
H35 H 0.552317 0.501592 0.579726 0.087 Uiso 1 1 calc R U . . .
C9 C 0.10602(15) 0.8501(3) 0.54652(17) 0.0637(10) Uani 1 1 d . . . . .
C37 C 0.56244(17) 0.8093(4) 0.59911(19) 0.0778(12) Uani 1 1 d . . . . .
H37 H 0.589128 0.877476 0.604928 0.093 Uiso 1 1 calc R U . . .
C19 C 0.44971(19) 0.7835(4) 0.46582(19) 0.0804(12) Uani 1 1 d . . . . .
H19 H 0.480916 0.763610 0.494665 0.097 Uiso 1 1 calc R U . . .
B1 B 0.27849(17) 0.8111(4) 0.56421(17) 0.0534(9) Uani 1 1 d . . . . .
C39 C 0.34867(19) 0.8333(4) 0.43089(17) 0.0691(10) Uani 1 1 d . . . . .
C5 C 0.04647(18) 0.8646(4) 0.5260(2) 0.0826(13) Uani 1 1 d . . . . .
H5 H 0.032225 0.884305 0.488958 0.099 Uiso 1 1 calc R U . . .
C41 C 0.64432(17) 0.4339(5) 0.81099(16) 0.0740(11) Uani 1 1 d . . . . .
C21 C 0.03096(17) 0.8195(4) 0.6164(2) 0.0805(12) Uani 1 1 d . . . . .
H21 H 0.005104 0.810354 0.639907 0.097 Uiso 1 1 calc R U . . .
C43 C 0.6460(3) 0.6618(6) 0.5932(3) 0.1221(13) Uani 1 1 d . U . . .
C11 C 0.00927(18) 0.8495(5) 0.5609(2) 0.0926(15) Uani 1 1 d . . . . .
H11 H -0.030717 0.859286 0.547728 0.111 Uiso 1 1 calc R U . . .
C45 C 0.4135(3) 0.8250(5) 0.3691(2) 0.0950(15) Uani 1 1 d . . . . .
H45 H 0.420648 0.831813 0.333602 0.114 Uiso 1 1 calc R U . . .
C23 C 0.3591(2) 0.8450(4) 0.37752(19) 0.0856(13) Uani 1 1 d . . . . .
H23 H 0.328786 0.866436 0.348047 0.103 Uiso 1 1 calc R U . . .
C47 C 0.4583(2) 0.7948(5) 0.4126(2) 0.0903(14) Uani 1 1 d . . . . .
H47 H 0.495481 0.781578 0.406041 0.108 Uiso 1 1 calc R U . . .
C3 C 0.3559(2) 0.9045(4) 0.97175(18) 0.0816(12) Uani 1 1 d . . . . .
C49 C 0.1430(2) 0.7154(4) 0.86015(19) 0.0828(13) Uani 1 1 d . . . . .
C25 C 0.3414(3) 0.8000(5) 1.01133(19) 0.1044(17) Uani 1 1 d . . . . .
H25A H 0.329798 0.841332 1.042095 0.157 Uiso 1 1 calc R U . . .
H25B H 0.375278 0.747117 1.024536 0.157 Uiso 1 1 calc R U . . .
H25C H 0.310123 0.746247 0.992064 0.157 Uiso 1 1 calc R U . . .
C51 C 0.1240(2) 0.8405(5) 0.8840(2) 0.0988(16) Uani 1 1 d . . . . .
H51A H 0.112663 0.821962 0.918302 0.148 Uiso 1 1 calc R U . . .
H51B H 0.091469 0.877364 0.858369 0.148 Uiso 1 1 calc R U . . .
H51C H 0.155824 0.901276 0.890432 0.148 Uiso 1 1 calc R U . . .
C13 C 0.6565(2) 0.3676(6) 0.8674(2) 0.121(2) Uani 1 1 d . . . . .
H13A H 0.692779 0.320903 0.872465 0.182 Uiso 1 1 calc R U . . .
H13B H 0.625496 0.307995 0.869314 0.182 Uiso 1 1 calc R U . . .
H13C H 0.659068 0.432121 0.895839 0.182 Uiso 1 1 calc R U . . .
C53 C 0.6910(2) 0.5395(6) 0.8114(2) 0.1174(19) Uani 1 1 d . . . . .
H53A H 0.693144 0.594433 0.843147 0.176 Uiso 1 1 calc R U . . .
H53B H 0.680733 0.591016 0.778360 0.176 Uiso 1 1 calc R U . . .
H53C H 0.728223 0.499071 0.812865 0.176 Uiso 1 1 calc R U . . .
C27 C 0.6494(2) 0.3376(6) 0.7659(2) 0.1157(19) Uani 1 1 d . . . . .
H27A H 0.688361 0.303435 0.772505 0.174 Uiso 1 1 calc R U . . .
H27B H 0.640733 0.380664 0.730672 0.174 Uiso 1 1 calc R U . . .
H27C H 0.622214 0.267658 0.765930 0.174 Uiso 1 1 calc R U . . .
C55 C 0.3013(3) 0.9905(5) 0.9534(2) 0.120(2) Uani 1 1 d . . . . .
H55A H 0.270084 0.939040 0.932576 0.180 Uiso 1 1 calc R U . . .
H55B H 0.310162 1.060428 0.930748 0.180 Uiso 1 1 calc R U . . .
H55C H 0.289796 1.025616 0.985409 0.180 Uiso 1 1 calc R U . . .
C7 C 0.1947(3) 0.6555(6) 0.9029(2) 0.128(2) Uani 1 1 d . . . . .
H7A H 0.226807 0.715518 0.909567 0.192 Uiso 1 1 calc R U . . .
H7B H 0.206663 0.575596 0.888479 0.192 Uiso 1 1 calc R U . . .
H7C H 0.182486 0.638481 0.936852 0.192 Uiso 1 1 calc R U . . .
C57 C 0.4068(3) 0.9866(6) 1.0014(2) 0.128(2) Uani 1 1 d . . . . .
H57A H 0.397311 1.024450 1.033891 0.193 Uiso 1 1 calc R U . . .
H57B H 0.414348 1.054568 0.977222 0.193 Uiso 1 1 calc R U . . .
H57C H 0.440819 0.932861 1.011852 0.193 Uiso 1 1 calc R U . . .
C29 C 0.6694(3) 0.7608(8) 0.5583(3) 0.171(3) Uani 1 1 d . . . . .
H29A H 0.658244 0.846613 0.567444 0.256 Uiso 1 1 calc R U . . .
H29B H 0.653694 0.743886 0.519870 0.256 Uiso 1 1 calc R U . . .
H29C H 0.711236 0.754973 0.565408 0.256 Uiso 1 1 calc R U . . .
C59 C 0.0921(3) 0.6191(6) 0.8504(3) 0.158(3) Uani 1 1 d . . . . .
H59A H 0.076933 0.611695 0.883437 0.237 Uiso 1 1 calc R U . . .
H59B H 0.105470 0.535415 0.841056 0.237 Uiso 1 1 calc R U . . .
H59C H 0.061855 0.649600 0.820645 0.237 Uiso 1 1 calc R U . . .
C15 C 0.6826(3) 0.6837(7) 0.6504(3) 0.1333(14) Uani 1 1 d . U . . .
H15A H 0.723182 0.676222 0.649409 0.200 Uiso 1 1 calc R U . . .
H15B H 0.672826 0.619649 0.675235 0.200 Uiso 1 1 calc R U . . .
H15C H 0.675018 0.769066 0.663004 0.200 Uiso 1 1 calc R U . . .
C61 C 0.6578(3) 0.5308(6) 0.5728(3) 0.1349(14) Uani 1 1 d . U . . .
H61A H 0.635169 0.518644 0.536047 0.202 Uiso 1 1 calc R U . . .
H61B H 0.647385 0.465578 0.596818 0.202 Uiso 1 1 calc R U . . .
H61C H 0.698588 0.523267 0.572521 0.202 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
C9 S1 C6 92.12(18) . . ?
C39 S2 C40 92.16(19) . . ?
C1 N3 C4 123.4(3) . . ?
C1 N3 C8 120.0(3) . . ?
C4 N3 C8 116.6(3) . . ?
C32 N2 C12 118.3(3) . . ?
C36 N2 C12 118.9(3) . . ?
C36 N2 C32 122.8(3) . . ?
C14 N1 C30 117.6(3) . . ?
C24 N1 C14 122.8(3) . . ?
C24 N1 C30 119.4(3) . . ?
N3 C1 C18 125.8(3) . . ?
C6 C1 N3 120.5(3) . . ?
C6 C1 C18 113.7(3) . . ?
N3 C4 C10 118.4(3) . . ?
C22 C4 N3 119.8(3) . . ?
C22 C4 C10 121.8(3) . . ?
C1 C6 S1 111.4(2) . . ?
C1 C6 B1 121.1(3) . . ?
B1 C6 S1 127.2(3) . . ?
C16 C8 N3 120.3(3) . . ?
C16 C8 C28 119.9(3) . . ?
C28 C8 N3 119.8(3) . . ?
C4 C10 C32 116.7(3) . . ?
C4 C10 B1 121.5(3) . . ?
C32 C10 B1 121.7(3) . . ?
C52 C12 N2 120.2(3) . . ?
C52 C12 C2 119.4(3) . . ?
C2 C12 N2 120.3(3) . . ?
C26 C14 N1 122.3(3) . . ?
C26 C14 C34 117.2(3) . . ?
C34 C14 N1 120.5(3) . . ?
C8 C16 H16 120.2 . . ?
C8 C16 C20 119.5(3) . . ?
C20 C16 H16 120.2 . . ?
C46 C18 C1 132.9(3) . . ?
C9 C18 C1 109.8(3) . . ?
C9 C18 C46 117.2(3) . . ?
C16 C20 H20 119.2 . . ?
C56 C20 C16 121.7(3) . . ?
C56 C20 H20 119.2 . . ?
C4 C22 H22 120.4 . . ?
C4 C22 C24 119.2(3) . . ?
C24 C22 H22 120.4 . . ?
C22 C24 N1 117.7(3) . . ?
C38 C24 N1 121.2(3) . . ?
C38 C24 C22 121.1(3) . . ?
C14 C26 H26 119.6 . . ?
C14 C26 C54 120.9(3) . . ?
C54 C26 H26 119.6 . . ?
C8 C28 H28 120.0 . . ?
C42 C28 C8 119.9(3) . . ?
C42 C28 H28 120.0 . . ?
C48 C30 N1 120.5(3) . . ?
C48 C30 C31 118.8(3) . . ?
C31 C30 N1 120.7(3) . . ?
N2 C32 C10 119.0(3) . . ?
C38 C32 N2 119.7(3) . . ?
C38 C32 C10 121.3(3) . . ?
C14 C34 H34 119.7 . . ?
C44 C34 C14 120.6(4) . . ?
C44 C34 H34 119.7 . . ?
N2 C36 C60 126.2(3) . . ?
C40 C36 N2 121.1(3) . . ?
C40 C36 C60 112.6(3) . . ?
C24 C38 C32 119.7(3) . . ?
C24 C38 H38 120.1 . . ?
C32 C38 H38 120.1 . . ?
C36 C40 S2 112.2(3) . . ?
C36 C40 B1 120.9(3) . . ?
B1 C40 S2 126.9(3) . . ?
C28 C42 H42 118.9 . . ?
C28 C42 C56 122.1(3) . . ?
C56 C42 H42 118.9 . . ?
C34 C44 H44 118.6 . . ?
C34 C44 C50 122.8(3) . . ?
C50 C44 H44 118.6 . . ?
C18 C46 H46 120.1 . . ?
C21 C46 C18 119.8(4) . . ?
C21 C46 H46 120.1 . . ?
C30 C48 H48 119.7 . . ?
C30 C48 C62 120.5(3) . . ?
C62 C48 H48 119.7 . . ?
C44 C50 C41 120.5(3) . . ?
C54 C50 C44 115.7(3) . . ?
C54 C50 C41 123.9(4) . . ?
C12 C52 H52 119.6 . . ?
C12 C52 C35 120.8(3) . . ?
C35 C52 H52 119.6 . . ?
C26 C54 H54 118.6 . . ?
C50 C54 C26 122.7(4) . . ?
C50 C54 H54 118.6 . . ?
C20 C56 C42 116.9(3) . . ?
C20 C56 C49 123.3(3) . . ?
C42 C56 C49 119.7(3) . . ?
C62 C58 C17 115.8(4) . . ?
C62 C58 C3 124.5(3) . . ?
C17 C58 C3 119.7(3) . . ?
C19 C60 C36 132.7(4) . . ?
C39 C60 C36 110.4(3) . . ?
C39 C60 C19 116.9(4) . . ?
C48 C62 H62 118.9 . . ?
C58 C62 C48 122.2(3) . . ?
C58 C62 H62 118.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C17 120.1(3) . . ?
C17 C31 H31 120.0 . . ?
C12 C2 H2 120.2 . . ?
C12 C2 C37 119.5(4) . . ?
C37 C2 H2 120.2 . . ?
C35 C33 C43 122.4(4) . . ?
C37 C33 C35 117.0(3) . . ?
C37 C33 C43 120.6(4) . . ?
C58 C17 H17 118.7 . . ?
C31 C17 C58 122.5(3) . . ?
C31 C17 H17 118.7 . . ?
C52 C35 C33 121.0(4) . . ?
C52 C35 H35 119.5 . . ?
C33 C35 H35 119.5 . . ?
C18 C9 S1 112.9(3) . . ?
C5 C9 S1 124.7(4) . . ?
C5 C9 C18 122.3(4) . . ?
C2 C37 H37 118.9 . . ?
C33 C37 C2 122.2(4) . . ?
C33 C37 H37 118.9 . . ?
C60 C19 H19 120.1 . . ?
C47 C19 C60 119.8(4) . . ?
C47 C19 H19 120.1 . . ?
C6 B1 C40 130.7(3) . . ?
C10 B1 C6 114.9(3) . . ?
C10 B1 C40 114.5(3) . . ?
C60 C39 S2 112.7(3) . . ?
C23 C39 S2 125.6(4) . . ?
C23 C39 C60 121.7(4) . . ?
C9 C5 H5 120.4 . . ?
C11 C5 C9 119.1(4) . . ?
C11 C5 H5 120.4 . . ?
C50 C41 C53 109.1(4) . . ?
C13 C41 C50 108.8(3) . . ?
C13 C41 C53 108.3(4) . . ?
C27 C41 C50 112.4(3) . . ?
C27 C41 C13 110.7(4) . . ?
C27 C41 C53 107.4(4) . . ?
C46 C21 H21 119.3 . . ?
C46 C21 C11 121.4(4) . . ?
C11 C21 H21 119.3 . . ?
C29 C43 C33 111.3(5) . . ?
C15 C43 C33 110.2(5) . . ?
C15 C43 C29 103.4(6) . . ?
C61 C43 C33 113.7(5) . . ?
C61 C43 C29 107.5(6) . . ?
C61 C43 C15 110.1(6) . . ?
C5 C11 C21 120.1(4) . . ?
C5 C11 H11 120.0 . . ?
C21 C11 H11 120.0 . . ?
C23 C45 H45 119.9 . . ?
C23 C45 C47 120.2(5) . . ?
C47 C45 H45 119.9 . . ?
C39 C23 H23 120.3 . . ?
C45 C23 C39 119.5(5) . . ?
C45 C23 H23 120.3 . . ?
C19 C47 H47 119.1 . . ?
C45 C47 C19 121.9(5) . . ?
C45 C47 H47 119.1 . . ?
C58 C3 C25 111.8(3) . . ?
C58 C3 C55 108.5(4) . . ?
C25 C3 C55 107.9(4) . . ?
C57 C3 C58 108.9(4) . . ?
C57 C3 C25 109.7(4) . . ?
C57 C3 C55 110.0(4) . . ?
C56 C49 C7 106.9(4) . . ?
C56 C49 C59 110.6(4) . . ?
C51 C49 C56 112.8(3) . . ?
C51 C49 C7 108.7(4) . . ?
C51 C49 C59 109.0(4) . . ?
C59 C49 C7 108.7(5) . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C13 H13A 109.5 . . ?
C41 C13 H13B 109.5 . . ?
C41 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C53 H53A 109.5 . . ?
C41 C53 H53B 109.5 . . ?
C41 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C27 H27A 109.5 . . ?
C41 C27 H27B 109.5 . . ?
C41 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C55 H55A 109.5 . . ?
C3 C55 H55B 109.5 . . ?
C3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C7 H7A 109.5 . . ?
C49 C7 H7B 109.5 . . ?
C49 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C57 H57A 109.5 . . ?
C3 C57 H57B 109.5 . . ?
C3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C43 C29 H29A 109.5 . . ?
C43 C29 H29B 109.5 . . ?
C43 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C49 C59 H59A 109.5 . . ?
C49 C59 H59B 109.5 . . ?
C49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C43 C15 H15A 109.5 . . ?
C43 C15 H15B 109.5 . . ?
C43 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C61 H61A 109.5 . . ?
C43 C61 H61B 109.5 . . ?
C43 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
S1 C6 1.739(3) . ?
S1 C9 1.732(4) . ?
S2 C40 1.724(4) . ?
S2 C39 1.720(4) . ?
N3 C1 1.394(4) . ?
N3 C4 1.412(4) . ?
N3 C8 1.443(4) . ?
N2 C12 1.438(4) . ?
N2 C32 1.404(4) . ?
N2 C36 1.401(4) . ?
N1 C14 1.424(4) . ?
N1 C24 1.413(4) . ?
N1 C30 1.434(4) . ?
C1 C6 1.380(5) . ?
C1 C18 1.468(4) . ?
C4 C10 1.423(5) . ?
C4 C22 1.388(5) . ?
C6 B1 1.509(5) . ?
C8 C16 1.378(4) . ?
C8 C28 1.381(5) . ?
C10 C32 1.426(4) . ?
C10 B1 1.490(5) . ?
C12 C52 1.357(5) . ?
C12 C2 1.376(5) . ?
C14 C26 1.380(5) . ?
C14 C34 1.398(5) . ?
C16 H16 0.9300 . ?
C16 C20 1.388(5) . ?
C18 C46 1.406(5) . ?
C18 C9 1.403(5) . ?
C20 H20 0.9300 . ?
C20 C56 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C24 1.398(5) . ?
C24 C38 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C54 1.385(5) . ?
C28 H28 0.9300 . ?
C28 C42 1.365(5) . ?
C30 C48 1.368(5) . ?
C30 C31 1.372(5) . ?
C32 C38 1.392(5) . ?
C34 H34 0.9300 . ?
C34 C44 1.370(5) . ?
C36 C40 1.382(5) . ?
C36 C60 1.460(5) . ?
C38 H38 0.9300 . ?
C40 B1 1.523(5) . ?
C42 H42 0.9300 . ?
C42 C56 1.395(5) . ?
C44 H44 0.9300 . ?
C44 C50 1.394(5) . ?
C46 H46 0.9300 . ?
C46 C21 1.376(5) . ?
C48 H48 0.9300 . ?
C48 C62 1.388(5) . ?
C50 C54 1.373(5) . ?
C50 C41 1.529(5) . ?
C52 H52 0.9300 . ?
C52 C35 1.382(5) . ?
C54 H54 0.9300 . ?
C56 C49 1.523(5) . ?
C58 C62 1.373(5) . ?
C58 C17 1.394(5) . ?
C58 C3 1.529(5) . ?
C60 C19 1.409(5) . ?
C60 C39 1.404(5) . ?
C62 H62 0.9300 . ?
C31 H31 0.9300 . ?
C31 C17 1.376(5) . ?
C2 H2 0.9300 . ?
C2 C37 1.386(5) . ?
C33 C35 1.395(5) . ?
C33 C37 1.367(5) . ?
C33 C43 1.515(7) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C9 C5 1.388(5) . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C19 C47 1.378(6) . ?
C39 C23 1.398(6) . ?
C5 H5 0.9300 . ?
C5 C11 1.358(6) . ?
C41 C13 1.524(6) . ?
C41 C53 1.540(7) . ?
C41 C27 1.514(6) . ?
C21 H21 0.9300 . ?
C21 C11 1.393(7) . ?
C43 C29 1.511(8) . ?
C43 C15 1.509(8) . ?
C43 C61 1.484(8) . ?
C11 H11 0.9300 . ?
C45 H45 0.9300 . ?
C45 C23 1.351(6) . ?
C45 C47 1.370(7) . ?
C23 H23 0.9300 . ?
C47 H47 0.9300 . ?
C3 C25 1.539(6) . ?
C3 C55 1.542(6) . ?
C3 C57 1.517(7) . ?
C49 C51 1.520(6) . ?
C49 C7 1.556(7) . ?
C49 C59 1.529(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 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
S1 C6 B1 C10 -176.7(2) . . . . ?
S1 C6 B1 C40 2.8(6) . . . . ?
S1 C9 C5 C11 -180.0(3) . . . . ?
S2 C40 B1 C6 -1.8(6) . . . . ?
S2 C40 B1 C10 177.7(3) . . . . ?
S2 C39 C23 C45 -178.2(4) . . . . ?
N3 C1 C6 S1 -180.0(2) . . . . ?
N3 C1 C6 B1 6.1(5) . . . . ?
N3 C1 C18 C46 -1.2(6) . . . . ?
N3 C1 C18 C9 -179.4(3) . . . . ?
N3 C4 C10 C32 -179.1(3) . . . . ?
N3 C4 C10 B1 3.7(5) . . . . ?
N3 C4 C22 C24 179.0(3) . . . . ?
N3 C8 C16 C20 179.8(3) . . . . ?
N3 C8 C28 C42 179.7(3) . . . . ?
N2 C12 C52 C35 174.5(4) . . . . ?
N2 C12 C2 C37 -174.1(4) . . . . ?
N2 C32 C38 C24 -178.5(3) . . . . ?
N2 C36 C40 S2 -179.5(3) . . . . ?
N2 C36 C40 B1 -1.7(5) . . . . ?
N2 C36 C60 C19 0.6(6) . . . . ?
N2 C36 C60 C39 179.7(3) . . . . ?
N1 C14 C26 C54 177.5(4) . . . . ?
N1 C14 C34 C44 -178.4(4) . . . . ?
N1 C24 C38 C32 179.0(3) . . . . ?
N1 C30 C48 C62 178.3(3) . . . . ?
N1 C30 C31 C17 -178.1(4) . . . . ?
C1 N3 C4 C10 -1.5(4) . . . . ?
C1 N3 C4 C22 179.2(3) . . . . ?
C1 N3 C8 C16 -82.5(4) . . . . ?
C1 N3 C8 C28 97.8(4) . . . . ?
C1 C6 B1 C10 -3.8(5) . . . . ?
C1 C6 B1 C40 175.7(3) . . . . ?
C1 C18 C46 C21 179.6(3) . . . . ?
C1 C18 C9 S1 -0.2(4) . . . . ?
C1 C18 C9 C5 -180.0(3) . . . . ?
C4 N3 C1 C6 -3.5(5) . . . . ?
C4 N3 C1 C18 175.3(3) . . . . ?
C4 N3 C8 C16 97.9(4) . . . . ?
C4 N3 C8 C28 -81.9(4) . . . . ?
C4 C10 C32 N2 179.5(3) . . . . ?
C4 C10 C32 C38 -1.0(5) . . . . ?
C4 C10 B1 C6 -1.1(5) . . . . ?
C4 C10 B1 C40 179.3(3) . . . . ?
C4 C22 C24 N1 -179.9(3) . . . . ?
C4 C22 C24 C38 1.2(5) . . . . ?
C6 S1 C9 C18 0.7(3) . . . . ?
C6 S1 C9 C5 -179.5(3) . . . . ?
C6 C1 C18 C46 177.6(3) . . . . ?
C6 C1 C18 C9 -0.6(4) . . . . ?
C8 N3 C1 C6 177.0(3) . . . . ?
C8 N3 C1 C18 -4.3(5) . . . . ?
C8 N3 C4 C10 178.1(3) . . . . ?
C8 N3 C4 C22 -1.2(4) . . . . ?
C8 C16 C20 C56 0.7(5) . . . . ?
C8 C28 C42 C56 0.4(5) . . . . ?
C10 C4 C22 C24 -0.2(5) . . . . ?
C10 C32 C38 C24 2.0(5) . . . . ?
C12 N2 C32 C10 -176.2(3) . . . . ?
C12 N2 C32 C38 4.3(5) . . . . ?
C12 N2 C36 C40 178.7(3) . . . . ?
C12 N2 C36 C60 -1.0(5) . . . . ?
C12 C52 C35 C33 1.0(6) . . . . ?
C12 C2 C37 C33 -1.8(7) . . . . ?
C14 N1 C24 C22 155.4(3) . . . . ?
C14 N1 C24 C38 -25.6(5) . . . . ?
C14 N1 C30 C48 -66.4(5) . . . . ?
C14 N1 C30 C31 111.8(4) . . . . ?
C14 C26 C54 C50 2.0(7) . . . . ?
C14 C34 C44 C50 -0.1(6) . . . . ?
C16 C8 C28 C42 -0.1(5) . . . . ?
C16 C20 C56 C42 -0.4(5) . . . . ?
C16 C20 C56 C49 177.3(4) . . . . ?
C18 C1 C6 S1 1.1(4) . . . . ?
C18 C1 C6 B1 -172.8(3) . . . . ?
C18 C46 C21 C11 1.9(6) . . . . ?
C18 C9 C5 C11 -0.2(6) . . . . ?
C20 C56 C49 C51 11.3(6) . . . . ?
C20 C56 C49 C7 -108.1(5) . . . . ?
C20 C56 C49 C59 133.7(5) . . . . ?
C22 C4 C10 C32 0.1(5) . . . . ?
C22 C4 C10 B1 -177.1(3) . . . . ?
C22 C24 C38 C32 -2.1(5) . . . . ?
C24 N1 C14 C26 -34.3(5) . . . . ?
C24 N1 C14 C34 147.5(4) . . . . ?
C24 N1 C30 C48 119.1(4) . . . . ?
C24 N1 C30 C31 -62.7(5) . . . . ?
C26 C14 C34 C44 3.3(6) . . . . ?
C28 C8 C16 C20 -0.5(5) . . . . ?
C28 C42 C56 C20 -0.2(5) . . . . ?
C28 C42 C56 C49 -178.0(4) . . . . ?
C30 N1 C14 C26 151.4(4) . . . . ?
C30 N1 C14 C34 -26.8(5) . . . . ?
C30 N1 C24 C22 -30.4(5) . . . . ?
C30 N1 C24 C38 148.6(3) . . . . ?
C30 C48 C62 C58 -0.3(6) . . . . ?
C30 C31 C17 C58 -0.1(6) . . . . ?
C32 N2 C12 C52 89.1(4) . . . . ?
C32 N2 C12 C2 -93.7(4) . . . . ?
C32 N2 C36 C40 0.6(5) . . . . ?
C32 N2 C36 C60 -179.1(3) . . . . ?
C32 C10 B1 C6 -178.2(3) . . . . ?
C32 C10 B1 C40 2.2(5) . . . . ?
C34 C14 C26 C54 -4.2(6) . . . . ?
C34 C44 C50 C54 -2.2(6) . . . . ?
C34 C44 C50 C41 178.5(4) . . . . ?
C36 N2 C12 C52 -89.0(4) . . . . ?
C36 N2 C12 C2 88.2(4) . . . . ?
C36 N2 C32 C10 1.9(5) . . . . ?
C36 N2 C32 C38 -177.6(3) . . . . ?
C36 C40 B1 C6 -179.2(3) . . . . ?
C36 C40 B1 C10 0.2(5) . . . . ?
C36 C60 C19 C47 178.4(4) . . . . ?
C36 C60 C39 S2 -0.2(4) . . . . ?
C36 C60 C39 C23 -179.1(4) . . . . ?
C40 S2 C39 C60 0.3(3) . . . . ?
C40 S2 C39 C23 179.1(4) . . . . ?
C40 C36 C60 C19 -179.2(4) . . . . ?
C40 C36 C60 C39 -0.1(4) . . . . ?
C42 C56 C49 C51 -171.1(4) . . . . ?
C42 C56 C49 C7 69.5(5) . . . . ?
C42 C56 C49 C59 -48.7(6) . . . . ?
C44 C50 C54 C26 1.3(6) . . . . ?
C44 C50 C41 C13 58.8(5) . . . . ?
C44 C50 C41 C53 -59.2(5) . . . . ?
C44 C50 C41 C27 -178.2(4) . . . . ?
C46 C18 C9 S1 -178.7(3) . . . . ?
C46 C18 C9 C5 1.5(5) . . . . ?
C46 C21 C11 C5 -0.6(7) . . . . ?
C48 C30 C31 C17 0.1(6) . . . . ?
C52 C12 C2 C37 3.1(6) . . . . ?
C54 C50 C41 C13 -120.4(5) . . . . ?
C54 C50 C41 C53 121.6(5) . . . . ?
C54 C50 C41 C27 2.6(6) . . . . ?
C60 C36 C40 S2 0.3(4) . . . . ?
C60 C36 C40 B1 178.1(3) . . . . ?
C60 C19 C47 C45 0.6(7) . . . . ?
C60 C39 C23 C45 0.5(7) . . . . ?
C62 C58 C17 C31 -0.1(6) . . . . ?
C62 C58 C3 C25 -1.5(6) . . . . ?
C62 C58 C3 C55 -120.4(5) . . . . ?
C62 C58 C3 C57 119.9(5) . . . . ?
C31 C30 C48 C62 0.1(6) . . . . ?
C2 C12 C52 C35 -2.7(6) . . . . ?
C17 C58 C62 C48 0.3(6) . . . . ?
C17 C58 C3 C25 179.3(4) . . . . ?
C17 C58 C3 C55 60.4(5) . . . . ?
C17 C58 C3 C57 -59.3(5) . . . . ?
C35 C33 C37 C2 0.1(7) . . . . ?
C35 C33 C43 C29 132.9(6) . . . . ?
C35 C33 C43 C15 -112.9(5) . . . . ?
C35 C33 C43 C61 11.3(8) . . . . ?
C9 S1 C6 C1 -1.1(3) . . . . ?
C9 S1 C6 B1 172.4(3) . . . . ?
C9 C18 C46 C21 -2.3(5) . . . . ?
C9 C5 C11 C21 -0.2(7) . . . . ?
C37 C33 C35 C52 0.3(6) . . . . ?
C37 C33 C43 C29 -44.7(7) . . . . ?
C37 C33 C43 C15 69.5(7) . . . . ?
C37 C33 C43 C61 -166.3(5) . . . . ?
C19 C60 C39 S2 179.1(3) . . . . ?
C19 C60 C39 C23 0.2(6) . . . . ?
B1 C10 C32 N2 -3.3(5) . . . . ?
B1 C10 C32 C38 176.2(3) . . . . ?
C39 S2 C40 C36 -0.3(3) . . . . ?
C39 S2 C40 B1 -178.0(3) . . . . ?
C39 C60 C19 C47 -0.7(6) . . . . ?
C41 C50 C54 C26 -179.4(4) . . . . ?
C43 C33 C35 C52 -177.4(5) . . . . ?
C43 C33 C37 C2 177.9(5) . . . . ?
C23 C45 C47 C19 0.1(8) . . . . ?
C47 C45 C23 C39 -0.7(7) . . . . ?
C3 C58 C62 C48 -178.9(4) . . . . ?
C3 C58 C17 C31 179.1(4) . . . . ?
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 0.250 -0.161 0.250 503.1 81.5 '8 H2O'
2 -0.250 -0.123 0.750 503.1 81.5 '8 H2O'
3 0.071 0.576 0.981 15.0 0.0 ?
4 0.429 0.076 0.519 15.0 0.0 ?
5 0.571 -0.076 0.481 15.0 0.0 ?
6 0.929 0.424 0.019 15.0 0.0 ?
