#------------------------------------------------------------------------------
#$Date: 2024-04-20 04:01:33 +0300 (Sat, 20 Apr 2024) $
#$Revision: 291303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248496.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_7248496
loop_
_publ_author_name
'Bhakta, Avijit'
'Mukhtar, Sayeed'
'Anwar, Saleha'
'Haider, Shaista'
'Alahmdi, Mohammed Issa'
'Parveen, Humaira'
'Alsharif, Meshari A.'
'Wani, Mohmmad Younus'
'Chakrabarty, Anindita'
'Hassan, Md. Imtaiyaz'
'Ahmed, Naseem'
_publ_section_title
;
 Design, synthesis, molecular docking and anti-proliferative activity of
 novel phenothiazine containing imidazo[1,2-a]pyridine derivatives against
 MARK4 protein
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00059E
_journal_year                    2024
_chemical_formula_moiety         'C26 H17 N3 O S, 0.333(H2 O)'
_chemical_formula_sum            'C26 H17.67 N3 O1.33 S'
_chemical_formula_weight         425.49
_chemical_melting_point          394.0(10)
_chemical_name_systematic
(10H-phenothiazin-2-yl)(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone
_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     dual
_audit_creation_date             2023-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.1900(6)
_cell_length_b                   33.2340(16)
_cell_length_c                   16.1930(8)
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.471
_cell_measurement_theta_min      2.228
_cell_volume                     6550.7(6)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-IV CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            373523
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.585
_diffrn_reflns_theta_min         1.673
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.9661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM-Hexane mixture'
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         16539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+6.8177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12152
_reflns_number_total             16539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4md00059e2.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '393-395' was changed to
'394.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7248496
_shelx_shelxl_version_number     2019/1
_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   0.980
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N00C(H00C), N00H(H00H), N00I(H00I), C00O(H00O), C00R(H00R), C00X(H00X),
 C00Y(H00Y), C015(H015), C016(H016), C01A(H01A), C01B(H01B), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01N(H01N), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02E),
 C02F(H02F), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O)
;
_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+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
S001 S 0.56840(5) 0.45887(2) 0.16804(4) 0.03412(14) Uani 1 1 d . . . . .
S002 S 0.36831(5) 0.15084(2) 0.69209(4) 0.03674(15) Uani 1 1 d . . . . .
S003 S 1.07554(6) 0.45183(2) 0.88836(4) 0.04085(16) Uani 1 1 d . . . . .
O006 O 0.82672(13) 0.29105(5) 0.28133(9) 0.0284(3) Uani 1 1 d . . . . .
O007 O 1.15202(13) 0.43183(5) 0.47794(9) 0.0303(3) Uani 1 1 d . . . . .
O008 O 0.57949(13) 0.33321(5) 0.73059(10) 0.0310(3) Uani 1 1 d . . . . .
N00A N 0.81451(13) 0.26967(5) 0.44970(10) 0.0195(3) Uani 1 1 d . . . . .
N00B N 0.81144(14) 0.31050(5) 0.55993(10) 0.0221(4) Uani 1 1 d . . . . .
N00C N 0.50073(14) 0.41757(5) 0.32808(11) 0.0234(4) Uani 1 1 d . . . . .
H00C H 0.493671 0.413144 0.381108 0.028 Uiso 1 1 calc R U . . .
N00D N 0.48195(14) 0.39100(5) 0.62038(11) 0.0233(4) Uani 1 1 d . . . . .
N00E N 1.10769(14) 0.34789(5) 0.44287(11) 0.0241(4) Uani 1 1 d . . . . .
N00F N 0.43830(15) 0.38213(5) 0.48512(11) 0.0239(4) Uani 1 1 d . . . . .
N00G N 1.11601(15) 0.29713(5) 0.53486(12) 0.0275(4) Uani 1 1 d . . . . .
N00H N 0.23246(15) 0.22150(5) 0.61482(12) 0.0273(4) Uani 1 1 d . . . . .
H00H H 0.187494 0.242058 0.607437 0.033 Uiso 1 1 calc R U . . .
N00I N 0.92354(15) 0.39780(6) 0.78691(11) 0.0282(4) Uani 1 1 d . . . . .
H00I H 0.902660 0.373423 0.771772 0.034 Uiso 1 1 calc R U . . .
C00J C 0.80543(16) 0.30911(6) 0.41932(12) 0.0193(4) Uani 1 1 d . . . . .
C00K C 0.81492(16) 0.27207(6) 0.53504(12) 0.0215(4) Uani 1 1 d . . . . .
C00L C 0.79502(16) 0.31618(6) 0.33016(12) 0.0207(4) Uani 1 1 d . . . . .
C00M C 0.74126(17) 0.35348(6) 0.29685(12) 0.0212(4) Uani 1 1 d . . . . .
C00N C 0.59206(17) 0.40177(6) 0.29232(12) 0.0208(4) Uani 1 1 d . . . . .
C00O C 0.64817(16) 0.36956(6) 0.33029(12) 0.0197(4) Uani 1 1 d . . . . .
H00O H 0.622376 0.358455 0.379711 0.024 Uiso 1 1 calc R U . . .
C00P C 0.80285(16) 0.37763(6) 0.49783(12) 0.0199(4) Uani 1 1 d . . . . .
C00Q C 0.45798(16) 0.30899(6) 0.46916(12) 0.0212(4) Uani 1 1 d . . . . .
C00R C 0.85851(17) 0.40280(6) 0.44543(13) 0.0231(4) Uani 1 1 d . . . . .
H00R H 0.896749 0.391537 0.401343 0.028 Uiso 1 1 calc R U . . .
C00S C 0.41928(18) 0.44003(6) 0.28555(13) 0.0233(4) Uani 1 1 d . . . . .
C00T C 0.18945(18) 0.18314(6) 0.60127(13) 0.0240(4) Uani 1 1 d . . . . .
C00U C 0.80544(16) 0.33333(6) 0.48989(12) 0.0191(4) Uani 1 1 d . . . . .
C00V C 1.09911(17) 0.42436(6) 0.61653(13) 0.0232(4) Uani 1 1 d . . . . .
C00W C 0.46101(16) 0.34575(6) 0.52037(13) 0.0220(4) Uani 1 1 d . . . . .
C00X C 0.74733(17) 0.39493(6) 0.56247(13) 0.0234(4) Uani 1 1 d . . . . .
H00X H 0.709378 0.378201 0.599000 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.37977(17) 0.26886(6) 0.63519(12) 0.0217(4) Uani 1 1 d . . . . .
H00Y H 0.333229 0.289225 0.611592 0.026 Uiso 1 1 calc R U . . .
C00Z C 1.12503(17) 0.40911(6) 0.53337(13) 0.0234(4) Uani 1 1 d . . . . .
C010 C 1.12071(17) 0.36543(6) 0.52128(13) 0.0223(4) Uani 1 1 d . . . . .
C011 C 0.45032(17) 0.40930(6) 0.54634(13) 0.0241(4) Uani 1 1 d . . . . .
C012 C 1.12705(17) 0.33265(6) 0.57588(13) 0.0232(4) Uani 1 1 d . . . . .
C013 C 0.52159(17) 0.32133(7) 0.67010(13) 0.0234(4) Uani 1 1 d . . . . .
C014 C 0.63164(19) 0.41730(6) 0.21893(12) 0.0255(4) Uani 1 1 d . . . . .
C015 C 1.01578(17) 0.40706(6) 0.66006(12) 0.0219(4) Uani 1 1 d . . . . .
H015 H 0.967240 0.388235 0.633243 0.026 Uiso 1 1 calc R U . . .
C016 C 0.81594(17) 0.23313(6) 0.40950(13) 0.0245(4) Uani 1 1 d . . . . .
H016 H 0.818798 0.231944 0.351042 0.029 Uiso 1 1 calc R U . . .
C017 C 0.34144(17) 0.22977(6) 0.63923(13) 0.0232(4) Uani 1 1 d . . . . .
C018 C 0.48584(17) 0.27888(6) 0.66526(12) 0.0228(4) Uani 1 1 d . . . . .
C019 C 1.10308(17) 0.30692(6) 0.45435(14) 0.0266(5) Uani 1 1 d . . . . .
C01A C 0.81341(18) 0.23644(7) 0.58201(14) 0.0285(5) Uani 1 1 d . . . . .
H01A H 0.814448 0.237502 0.640670 0.034 Uiso 1 1 calc R U . . .
C01B C 0.53579(17) 0.27858(6) 0.48145(13) 0.0242(4) Uani 1 1 d . . . . .
H01B H 0.595355 0.282230 0.521013 0.029 Uiso 1 1 calc R U . . .
C01C C 0.48734(17) 0.34959(6) 0.60497(13) 0.0226(4) Uani 1 1 d . . . . .
C01D C 0.43816(19) 0.45937(6) 0.21068(13) 0.0259(5) Uani 1 1 d . . . . .
C01E C 0.87584(19) 0.41532(7) 0.85417(13) 0.0294(5) Uani 1 1 d . . . . .
C01F C 1.14729(18) 0.33320(6) 0.66639(13) 0.0257(4) Uani 1 1 d . . . . .
C01G C 1.00272(18) 0.41701(6) 0.74247(13) 0.0241(4) Uani 1 1 d . . . . .
C01H C 0.52738(19) 0.24311(7) 0.43673(13) 0.0283(5) Uani 1 1 d . . . . .
H01H H 0.580791 0.222556 0.445990 0.034 Uiso 1 1 calc R U . . .
C01I C 0.7245(2) 0.40118(7) 0.18576(13) 0.0297(5) Uani 1 1 d . . . . .
H01I H 0.750241 0.412006 0.136072 0.036 Uiso 1 1 calc R U . . .
C01J C 0.85858(19) 0.44416(7) 0.45707(14) 0.0292(5) Uani 1 1 d . . . . .
H01J H 0.896897 0.460997 0.420954 0.035 Uiso 1 1 calc R U . . .
C01K C 0.74731(18) 0.43635(7) 0.57357(14) 0.0286(5) Uani 1 1 d . . . . .
H01K H 0.708867 0.447776 0.617375 0.034 Uiso 1 1 calc R U . . .
C01L C 0.31712(18) 0.44455(6) 0.31948(14) 0.0265(5) Uani 1 1 d . . . . .
H01L H 0.302462 0.431047 0.369414 0.032 Uiso 1 1 calc R U . . .
C01M C 0.41378(18) 0.19988(6) 0.67126(14) 0.0268(5) Uani 1 1 d . . . . .
C01N C 0.08825(18) 0.17844(7) 0.55818(13) 0.0268(5) Uani 1 1 d . . . . .
H01N H 0.051089 0.201383 0.535617 0.032 Uiso 1 1 calc R U . . .
C01O C 0.24312(18) 0.14864(7) 0.63207(14) 0.0275(5) Uani 1 1 d . . . . .
C01P C 0.52119(19) 0.20951(7) 0.69558(14) 0.0303(5) Uani 1 1 d . . . . .
H01P H 0.570848 0.188726 0.712717 0.036 Uiso 1 1 calc R U . . .
C01Q C 0.81045(19) 0.20056(7) 0.54195(15) 0.0318(5) Uani 1 1 d . . . . .
H01Q H 0.806498 0.176302 0.572681 0.038 Uiso 1 1 calc R U . . .
C01R C 1.09784(18) 0.36482(7) 0.36504(13) 0.0285(5) Uani 1 1 d . . . . .
H01R H 1.102688 0.393137 0.358084 0.034 Uiso 1 1 calc R U . . .
C01S C 0.37377(18) 0.30379(7) 0.40816(13) 0.0264(5) Uani 1 1 d . . . . .
H01S H 0.321882 0.324694 0.397154 0.032 Uiso 1 1 calc R U . . .
C01T C 1.16381(19) 0.45493(7) 0.65268(14) 0.0299(5) Uani 1 1 d . . . . .
H01T H 1.216199 0.468581 0.621536 0.036 Uiso 1 1 calc R U . . .
C01U C 0.49617(19) 0.41267(7) 0.69275(14) 0.0291(5) Uani 1 1 d . . . . .
H01U H 0.516845 0.399544 0.743332 0.035 Uiso 1 1 calc R U . . .
C01V C 0.80294(19) 0.46113(7) 0.52124(15) 0.0308(5) Uani 1 1 d . . . . .
H01V H 0.803088 0.489456 0.529102 0.037 Uiso 1 1 calc R U . . .
C01W C 1.23390(18) 0.35510(7) 0.70276(14) 0.0288(5) Uani 1 1 d . . . . .
H01W H 1.283060 0.368889 0.669029 0.035 Uiso 1 1 calc R U . . .
C01X C 0.43546(18) 0.45132(7) 0.54379(14) 0.0285(5) Uani 1 1 d . . . . .
H01X H 0.415280 0.464517 0.493195 0.034 Uiso 1 1 calc R U . . .
C01Y C 0.77990(18) 0.36948(7) 0.22436(13) 0.0266(5) Uani 1 1 d . . . . .
H01Y H 0.843845 0.358694 0.201627 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.55711(18) 0.24889(7) 0.69527(13) 0.0268(5) Uani 1 1 d . . . . .
H01Z H 0.629588 0.255459 0.715280 0.032 Uiso 1 1 calc R U . . .
C020 C 0.81321(19) 0.19900(7) 0.45485(15) 0.0298(5) Uani 1 1 d . . . . .
H020 H 0.813140 0.173634 0.427795 0.036 Uiso 1 1 calc R U . . .
C021 C 0.2366(2) 0.46871(7) 0.28067(15) 0.0326(5) Uani 1 1 d . . . . .
H021 H 0.168168 0.472276 0.305186 0.039 Uiso 1 1 calc R U . . .
C022 C 0.0412(2) 0.14075(7) 0.54784(15) 0.0323(5) Uani 1 1 d . . . . .
H022 H -0.027844 0.138133 0.518174 0.039 Uiso 1 1 calc R U . . .
C023 C 0.3554(2) 0.48249(6) 0.17110(15) 0.0313(5) Uani 1 1 d . . . . .
H023 H 0.367754 0.494818 0.119492 0.038 Uiso 1 1 calc R U . . .
C024 C 0.1949(2) 0.11109(7) 0.62176(15) 0.0327(5) Uani 1 1 d . . . . .
H024 H 0.231901 0.087943 0.643493 0.039 Uiso 1 1 calc R U . . .
C025 C 0.36569(19) 0.26796(7) 0.36337(14) 0.0306(5) Uani 1 1 d . . . . .
H025 H 0.307942 0.264441 0.322243 0.037 Uiso 1 1 calc R U . . .
C026 C 0.45064(19) 0.47272(7) 0.61553(15) 0.0314(5) Uani 1 1 d . . . . .
H026 H 0.441240 0.501092 0.614838 0.038 Uiso 1 1 calc R U . . .
C027 C 1.08113(19) 0.34030(8) 0.29869(15) 0.0346(5) Uani 1 1 d . . . . .
H027 H 1.072080 0.351637 0.244900 0.042 Uiso 1 1 calc R U . . .
C028 C 0.2555(2) 0.48755(7) 0.20660(15) 0.0350(6) Uani 1 1 d . . . . .
H028 H 0.200221 0.503913 0.180187 0.042 Uiso 1 1 calc R U . . .
C029 C 0.0932(2) 0.10696(7) 0.58008(15) 0.0348(5) Uani 1 1 d . . . . .
H029 H 0.059888 0.081219 0.573812 0.042 Uiso 1 1 calc R U . . .
C02A C 0.44149(19) 0.23754(7) 0.37867(14) 0.0305(5) Uani 1 1 d . . . . .
H02A H 0.434518 0.212850 0.349294 0.037 Uiso 1 1 calc R U . . .
C02B C 1.0759(2) 0.31296(7) 0.71655(15) 0.0324(5) Uani 1 1 d . . . . .
H02B H 1.017919 0.297070 0.692353 0.039 Uiso 1 1 calc R U . . .
C02C C 0.4801(2) 0.45304(7) 0.69050(15) 0.0336(5) Uani 1 1 d . . . . .
H02C H 0.488887 0.468241 0.740099 0.040 Uiso 1 1 calc R U . . .
C02D C 1.07417(19) 0.44552(7) 0.77987(14) 0.0300(5) Uani 1 1 d . . . . .
C02E C 1.1507(2) 0.46516(7) 0.73460(15) 0.0342(5) Uani 1 1 d . . . . .
H02E H 1.194774 0.485826 0.759769 0.041 Uiso 1 1 calc R U . . .
C02F C 0.7686(2) 0.40627(8) 0.87194(15) 0.0358(6) Uani 1 1 d . . . . .
H02F H 0.727292 0.387800 0.837982 0.043 Uiso 1 1 calc R U . . .
C02G C 0.9359(2) 0.44236(7) 0.90490(14) 0.0346(5) Uani 1 1 d . . . . .
C02H C 1.0880(2) 0.28161(7) 0.38535(16) 0.0346(5) Uani 1 1 d . . . . .
H02H H 1.085429 0.253246 0.392227 0.041 Uiso 1 1 calc R U . . .
C02I C 1.0770(2) 0.29813(8) 0.30846(16) 0.0388(6) Uani 1 1 d . . . . .
H02I H 1.066559 0.281264 0.261320 0.047 Uiso 1 1 calc R U . . .
C02J C 1.2491(2) 0.35696(8) 0.78847(15) 0.0383(6) Uani 1 1 d . . . . .
H02J H 1.309522 0.371435 0.813114 0.046 Uiso 1 1 calc R U . . .
C02K C 1.0898(2) 0.31608(8) 0.80124(16) 0.0402(6) Uani 1 1 d . . . . .
H02K H 1.039216 0.303152 0.835173 0.048 Uiso 1 1 calc R U . . .
C02L C 0.7210(2) 0.42398(9) 0.93899(17) 0.0447(7) Uani 1 1 d . . . . .
H02L H 0.648203 0.417019 0.951663 0.054 Uiso 1 1 calc R U . . .
C02M C 0.8860(2) 0.46092(8) 0.97061(15) 0.0427(6) Uani 1 1 d . . . . .
H02M H 0.925800 0.480004 1.004017 0.051 Uiso 1 1 calc R U . . .
C02N C 0.7793(3) 0.45164(9) 0.98715(16) 0.0465(7) Uani 1 1 d . . . . .
H02N H 0.745705 0.464354 1.031894 0.056 Uiso 1 1 calc R U . . .
C02O C 1.1764(2) 0.33780(9) 0.83762(16) 0.0429(6) Uani 1 1 d . . . . .
H02O H 1.185637 0.339495 0.896145 0.052 Uiso 1 1 calc R U . . .
O1 O 0.80936(13) 0.17610(5) 0.23441(9) 0.0317(4) Uani 1 1 d G . . . .
H1A H 0.739722 0.173617 0.242458 0.047 Uiso 1 1 d G U . . .
H1B H 0.812467 0.177983 0.180990 0.047 Uiso 1 1 d G 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C014 S001 C01D 101.79(10) . . ?
C01M S002 C01O 101.80(10) . . ?
C02G S003 C02D 99.88(11) . . ?
C00K N00A C00J 107.00(16) . . ?
C016 N00A C00J 131.35(17) . . ?
C016 N00A C00K 121.53(17) . . ?
C00K N00B C00U 106.34(17) . . ?
C00N N00C H00C 117.9 . . ?
C00N N00C C00S 124.29(17) . . ?
C00S N00C H00C 117.9 . . ?
C011 N00D C01C 106.95(17) . . ?
C01U N00D C011 121.65(19) . . ?
C01U N00D C01C 131.27(19) . . ?
C019 N00E C010 107.06(18) . . ?
C019 N00E C01R 121.66(19) . . ?
C01R N00E C010 131.27(19) . . ?
C011 N00F C00W 106.05(17) . . ?
C019 N00G C012 105.51(18) . . ?
C00T N00H H00H 117.6 . . ?
C00T N00H C017 124.83(18) . . ?
C017 N00H H00H 117.6 . . ?
C01E N00I H00I 118.5 . . ?
C01E N00I C01G 123.0(2) . . ?
C01G N00I H00I 118.5 . . ?
N00A C00J C00L 119.86(17) . . ?
C00U C00J N00A 104.78(16) . . ?
C00U C00J C00L 135.33(18) . . ?
N00A C00K C01A 119.43(19) . . ?
N00B C00K N00A 110.90(17) . . ?
N00B C00K C01A 129.59(19) . . ?
O006 C00L C00J 120.90(18) . . ?
O006 C00L C00M 118.74(18) . . ?
C00J C00L C00M 120.31(17) . . ?
C00O C00M C00L 122.10(18) . . ?
C00O C00M C01Y 120.07(19) . . ?
C01Y C00M C00L 117.43(19) . . ?
N00C C00N C00O 119.51(18) . . ?
N00C C00N C014 122.30(18) . . ?
C00O C00N C014 118.18(19) . . ?
C00M C00O C00N 120.96(18) . . ?
C00M C00O H00O 119.5 . . ?
C00N C00O H00O 119.5 . . ?
C00R C00P C00U 122.11(18) . . ?
C00R C00P C00X 118.64(19) . . ?
C00X C00P C00U 119.18(18) . . ?
C01B C00Q C00W 121.60(18) . . ?
C01B C00Q C01S 118.71(19) . . ?
C01S C00Q C00W 119.67(19) . . ?
C00P C00R H00R 119.7 . . ?
C01J C00R C00P 120.6(2) . . ?
C01J C00R H00R 119.7 . . ?
N00C C00S C01D 121.8(2) . . ?
N00C C00S C01L 119.34(19) . . ?
C01L C00S C01D 118.83(19) . . ?
N00H C00T C01N 119.87(19) . . ?
N00H C00T C01O 121.99(19) . . ?
C01N C00T C01O 118.1(2) . . ?
N00B C00U C00J 110.93(18) . . ?
N00B C00U C00P 118.84(17) . . ?
C00J C00U C00P 130.21(18) . . ?
C015 C00V C00Z 120.91(18) . . ?
C015 C00V C01T 119.99(19) . . ?
C01T C00V C00Z 119.00(19) . . ?
N00F C00W C00Q 120.14(18) . . ?
N00F C00W C01C 111.21(18) . . ?
C01C C00W C00Q 128.64(19) . . ?
C00P C00X H00X 119.7 . . ?
C01K C00X C00P 120.5(2) . . ?
C01K C00X H00X 119.7 . . ?
C017 C00Y H00Y 119.5 . . ?
C017 C00Y C018 121.05(19) . . ?
C018 C00Y H00Y 119.5 . . ?
O007 C00Z C00V 121.92(19) . . ?
O007 C00Z C010 121.28(19) . . ?
C010 C00Z C00V 116.76(18) . . ?
N00E C010 C00Z 122.40(18) . . ?
N00E C010 C012 104.37(18) . . ?
C012 C010 C00Z 133.23(19) . . ?
N00D C011 C01X 119.4(2) . . ?
N00F C011 N00D 111.05(18) . . ?
N00F C011 C01X 129.5(2) . . ?
N00G C012 C010 111.49(19) . . ?
N00G C012 C01F 120.30(19) . . ?
C010 C012 C01F 128.17(19) . . ?
O008 C013 C018 119.96(19) . . ?
O008 C013 C01C 119.69(19) . . ?
C01C C013 C018 120.34(18) . . ?
C00N C014 S001 121.44(17) . . ?
C01I C014 S001 117.83(16) . . ?
C01I C014 C00N 120.69(19) . . ?
C00V C015 H015 119.6 . . ?
C00V C015 C01G 120.76(19) . . ?
C01G C015 H015 119.6 . . ?
N00A C016 H016 120.6 . . ?
C020 C016 N00A 118.8(2) . . ?
C020 C016 H016 120.6 . . ?
N00H C017 C01M 122.28(19) . . ?
C00Y C017 N00H 119.42(18) . . ?
C00Y C017 C01M 118.25(19) . . ?
C00Y C018 C013 120.72(18) . . ?
C01Z C018 C00Y 120.0(2) . . ?
C01Z C018 C013 119.22(19) . . ?
N00E C019 C02H 119.4(2) . . ?
N00G C019 N00E 111.53(18) . . ?
N00G C019 C02H 129.1(2) . . ?
C00K C01A H01A 120.6 . . ?
C01Q C01A C00K 118.8(2) . . ?
C01Q C01A H01A 120.6 . . ?
C00Q C01B H01B 119.6 . . ?
C01H C01B C00Q 120.8(2) . . ?
C01H C01B H01B 119.6 . . ?
N00D C01C C013 121.26(18) . . ?
C00W C01C N00D 104.71(17) . . ?
C00W C01C C013 133.91(19) . . ?
C00S C01D S001 121.79(16) . . ?
C023 C01D S001 117.94(17) . . ?
C023 C01D C00S 120.1(2) . . ?
N00I C01E C02G 120.1(2) . . ?
C02F C01E N00I 120.7(2) . . ?
C02F C01E C02G 119.2(2) . . ?
C01W C01F C012 120.8(2) . . ?
C01W C01F C02B 119.3(2) . . ?
C02B C01F C012 119.8(2) . . ?
N00I C01G C015 120.4(2) . . ?
N00I C01G C02D 121.28(19) . . ?
C015 C01G C02D 118.3(2) . . ?
C01B C01H H01H 119.9 . . ?
C02A C01H C01B 120.1(2) . . ?
C02A C01H H01H 119.9 . . ?
C014 C01I H01I 119.7 . . ?
C01Y C01I C014 120.6(2) . . ?
C01Y C01I H01I 119.7 . . ?
C00R C01J H01J 119.8 . . ?
C00R C01J C01V 120.4(2) . . ?
C01V C01J H01J 119.8 . . ?
C00X C01K H01K 119.8 . . ?
C01V C01K C00X 120.5(2) . . ?
C01V C01K H01K 119.8 . . ?
C00S C01L H01L 119.8 . . ?
C021 C01L C00S 120.5(2) . . ?
C021 C01L H01L 119.8 . . ?
C017 C01M S002 121.75(17) . . ?
C01P C01M S002 117.54(16) . . ?
C01P C01M C017 120.4(2) . . ?
C00T C01N H01N 119.6 . . ?
C022 C01N C00T 120.8(2) . . ?
C022 C01N H01N 119.6 . . ?
C00T C01O S002 122.42(17) . . ?
C024 C01O S002 116.87(17) . . ?
C024 C01O C00T 120.5(2) . . ?
C01M C01P H01P 119.6 . . ?
C01Z C01P C01M 120.9(2) . . ?
C01Z C01P H01P 119.6 . . ?
C01A C01Q H01Q 119.7 . . ?
C01A C01Q C020 120.5(2) . . ?
C020 C01Q H01Q 119.7 . . ?
N00E C01R H01R 120.6 . . ?
C027 C01R N00E 118.8(2) . . ?
C027 C01R H01R 120.6 . . ?
C00Q C01S H01S 119.9 . . ?
C025 C01S C00Q 120.1(2) . . ?
C025 C01S H01S 119.9 . . ?
C00V C01T H01T 120.4 . . ?
C02E C01T C00V 119.2(2) . . ?
C02E C01T H01T 120.4 . . ?
N00D C01U H01U 120.6 . . ?
C02C C01U N00D 118.9(2) . . ?
C02C C01U H01U 120.6 . . ?
C01J C01V H01V 120.3 . . ?
C01K C01V C01J 119.4(2) . . ?
C01K C01V H01V 120.3 . . ?
C01F C01W H01W 119.9 . . ?
C01F C01W C02J 120.3(2) . . ?
C02J C01W H01W 119.9 . . ?
C011 C01X H01X 120.7 . . ?
C026 C01X C011 118.7(2) . . ?
C026 C01X H01X 120.7 . . ?
C00M C01Y H01Y 120.2 . . ?
C01I C01Y C00M 119.5(2) . . ?
C01I C01Y H01Y 120.2 . . ?
C018 C01Z H01Z 120.4 . . ?
C01P C01Z C018 119.2(2) . . ?
C01P C01Z H01Z 120.4 . . ?
C016 C020 C01Q 120.9(2) . . ?
C016 C020 H020 119.6 . . ?
C01Q C020 H020 119.6 . . ?
C01L C021 H021 119.8 . . ?
C028 C021 C01L 120.4(2) . . ?
C028 C021 H021 119.8 . . ?
C01N C022 H022 119.6 . . ?
C029 C022 C01N 120.8(2) . . ?
C029 C022 H022 119.6 . . ?
C01D C023 H023 119.8 . . ?
C028 C023 C01D 120.4(2) . . ?
C028 C023 H023 119.8 . . ?
C01O C024 H024 119.6 . . ?
C01O C024 C029 120.7(2) . . ?
C029 C024 H024 119.6 . . ?
C01S C025 H025 119.9 . . ?
C02A C025 C01S 120.2(2) . . ?
C02A C025 H025 119.9 . . ?
C01X C026 H026 119.7 . . ?
C01X C026 C02C 120.5(2) . . ?
C02C C026 H026 119.7 . . ?
C01R C027 H027 119.6 . . ?
C01R C027 C02I 120.9(2) . . ?
C02I C027 H027 119.6 . . ?
C021 C028 C023 119.8(2) . . ?
C021 C028 H028 120.1 . . ?
C023 C028 H028 120.1 . . ?
C022 C029 C024 119.0(2) . . ?
C022 C029 H029 120.5 . . ?
C024 C029 H029 120.5 . . ?
C01H C02A C025 119.9(2) . . ?
C01H C02A H02A 120.0 . . ?
C025 C02A H02A 120.0 . . ?
C01F C02B H02B 120.1 . . ?
C02K C02B C01F 119.8(2) . . ?
C02K C02B H02B 120.1 . . ?
C01U C02C C026 120.8(2) . . ?
C01U C02C H02C 119.6 . . ?
C026 C02C H02C 119.6 . . ?
C01G C02D S003 118.80(18) . . ?
C02E C02D S003 120.03(18) . . ?
C02E C02D C01G 120.8(2) . . ?
C01T C02E H02E 119.8 . . ?
C02D C02E C01T 120.5(2) . . ?
C02D C02E H02E 119.8 . . ?
C01E C02F H02F 119.7 . . ?
C01E C02F C02L 120.5(3) . . ?
C02L C02F H02F 119.7 . . ?
C01E C02G S003 120.30(18) . . ?
C02M C02G S003 120.0(2) . . ?
C02M C02G C01E 119.7(3) . . ?
C019 C02H H02H 120.4 . . ?
C02I C02H C019 119.3(2) . . ?
C02I C02H H02H 120.4 . . ?
C027 C02I H02I 120.0 . . ?
C02H C02I C027 120.0(2) . . ?
C02H C02I H02I 120.0 . . ?
C01W C02J H02J 120.0 . . ?
C02O C02J C01W 120.0(2) . . ?
C02O C02J H02J 120.0 . . ?
C02B C02K H02K 119.6 . . ?
C02B C02K C02O 120.9(2) . . ?
C02O C02K H02K 119.6 . . ?
C02F C02L H02L 120.0 . . ?
C02N C02L C02F 120.1(3) . . ?
C02N C02L H02L 120.0 . . ?
C02G C02M H02M 119.9 . . ?
C02N C02M C02G 120.3(3) . . ?
C02N C02M H02M 119.9 . . ?
C02L C02N H02N 119.9 . . ?
C02M C02N C02L 120.2(2) . . ?
C02M C02N H02N 119.9 . . ?
C02J C02O C02K 119.6(2) . . ?
C02J C02O H02O 120.2 . . ?
C02K C02O H02O 120.2 . . ?
H1A O1 H1B 104.5 . . ?
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
S001 C014 1.765(2) . ?
S001 C01D 1.765(2) . ?
S002 C01M 1.760(2) . ?
S002 C01O 1.766(2) . ?
S003 C02D 1.769(2) . ?
S003 C02G 1.765(3) . ?
O006 C00L 1.227(2) . ?
O007 C00Z 1.231(2) . ?
O008 C013 1.241(2) . ?
N00A C00J 1.402(2) . ?
N00A C00K 1.384(2) . ?
N00A C016 1.378(3) . ?
N00B C00K 1.340(3) . ?
N00B C00U 1.363(2) . ?
N00C H00C 0.8800 . ?
N00C C00N 1.385(3) . ?
N00C C00S 1.394(3) . ?
N00D C011 1.381(3) . ?
N00D C01C 1.401(3) . ?
N00D C01U 1.378(3) . ?
N00E C010 1.398(3) . ?
N00E C019 1.376(3) . ?
N00E C01R 1.379(3) . ?
N00F C00W 1.359(3) . ?
N00F C011 1.343(3) . ?
N00G C012 1.358(3) . ?
N00G C019 1.345(3) . ?
N00H H00H 0.8800 . ?
N00H C00T 1.391(3) . ?
N00H C017 1.393(3) . ?
N00I H00I 0.8800 . ?
N00I C01E 1.390(3) . ?
N00I C01G 1.390(3) . ?
C00J C00L 1.462(3) . ?
C00J C00U 1.398(3) . ?
C00K C01A 1.408(3) . ?
C00L C00M 1.490(3) . ?
C00M C00O 1.390(3) . ?
C00M C01Y 1.394(3) . ?
C00N C00O 1.395(3) . ?
C00N C014 1.405(3) . ?
C00O H00O 0.9500 . ?
C00P C00R 1.393(3) . ?
C00P C00U 1.478(3) . ?
C00P C00X 1.400(3) . ?
C00Q C00W 1.476(3) . ?
C00Q C01B 1.393(3) . ?
C00Q C01S 1.397(3) . ?
C00R H00R 0.9500 . ?
C00R C01J 1.387(3) . ?
C00S C01D 1.402(3) . ?
C00S C01L 1.396(3) . ?
C00T C01N 1.393(3) . ?
C00T C01O 1.399(3) . ?
C00V C00Z 1.488(3) . ?
C00V C015 1.392(3) . ?
C00V C01T 1.396(3) . ?
C00W C01C 1.396(3) . ?
C00X H00X 0.9500 . ?
C00X C01K 1.388(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.383(3) . ?
C00Y C018 1.397(3) . ?
C00Z C010 1.465(3) . ?
C010 C012 1.403(3) . ?
C011 C01X 1.409(3) . ?
C012 C01F 1.473(3) . ?
C013 C018 1.477(3) . ?
C013 C01C 1.456(3) . ?
C014 C01I 1.386(3) . ?
C015 H015 0.9500 . ?
C015 C01G 1.392(3) . ?
C016 H016 0.9500 . ?
C016 C020 1.353(3) . ?
C017 C01M 1.409(3) . ?
C018 C01Z 1.392(3) . ?
C019 C02H 1.403(3) . ?
C01A H01A 0.9500 . ?
C01A C01Q 1.357(3) . ?
C01B H01B 0.9500 . ?
C01B C01H 1.384(3) . ?
C01D C023 1.396(3) . ?
C01E C02F 1.387(3) . ?
C01E C02G 1.398(4) . ?
C01F C01W 1.388(3) . ?
C01F C02B 1.395(3) . ?
C01G C02D 1.402(3) . ?
C01H H01H 0.9500 . ?
C01H C02A 1.382(3) . ?
C01I H01I 0.9500 . ?
C01I C01Y 1.383(3) . ?
C01J H01J 0.9500 . ?
C01J C01V 1.390(3) . ?
C01K H01K 0.9500 . ?
C01K C01V 1.385(3) . ?
C01L H01L 0.9500 . ?
C01L C021 1.392(3) . ?
C01M C01P 1.384(3) . ?
C01N H01N 0.9500 . ?
C01N C022 1.384(3) . ?
C01O C024 1.386(3) . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.380(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C020 1.414(3) . ?
C01R H01R 0.9500 . ?
C01R C027 1.355(3) . ?
C01S H01S 0.9500 . ?
C01S C025 1.395(3) . ?
C01T H01T 0.9500 . ?
C01T C02E 1.387(3) . ?
C01U H01U 0.9500 . ?
C01U C02C 1.356(3) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02J 1.392(3) . ?
C01X H01X 0.9500 . ?
C01X C026 1.366(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C028 1.384(4) . ?
C022 H022 0.9500 . ?
C022 C029 1.379(3) . ?
C023 H023 0.9500 . ?
C023 C028 1.384(4) . ?
C024 H024 0.9500 . ?
C024 C029 1.386(3) . ?
C025 H025 0.9500 . ?
C025 C02A 1.383(3) . ?
C026 H026 0.9500 . ?
C026 C02C 1.408(3) . ?
C027 H027 0.9500 . ?
C027 C02I 1.412(4) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02K 1.377(4) . ?
C02C H02C 0.9500 . ?
C02D C02E 1.381(3) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02L 1.389(4) . ?
C02G C02M 1.397(3) . ?
C02H H02H 0.9500 . ?
C02H C02I 1.361(4) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02O 1.378(4) . ?
C02K H02K 0.9500 . ?
C02K C02O 1.384(4) . ?
C02L H02L 0.9500 . ?
C02L C02N 1.378(4) . ?
C02M H02M 0.9500 . ?
C02M C02N 1.377(4) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8701 . ?
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
S001 C014 C01I C01Y 177.78(18) . . . . ?
S001 C01D C023 C028 -172.91(17) . . . . ?
S002 C01M C01P C01Z -168.17(18) . . . . ?
S002 C01O C024 C029 175.9(2) . . . . ?
S003 C02D C02E C01T 168.07(19) . . . . ?
S003 C02G C02M C02N -175.72(19) . . . . ?
O006 C00L C00M C00O 137.7(2) . . . . ?
O006 C00L C00M C01Y -35.1(3) . . . . ?
O007 C00Z C010 N00E -23.3(3) . . . . ?
O007 C00Z C010 C012 156.8(2) . . . . ?
O008 C013 C018 C00Y 140.2(2) . . . . ?
O008 C013 C018 C01Z -36.3(3) . . . . ?
O008 C013 C01C N00D -23.7(3) . . . . ?
O008 C013 C01C C00W 151.8(2) . . . . ?
N00A C00J C00L O006 -22.5(3) . . . . ?
N00A C00J C00L C00M 154.99(18) . . . . ?
N00A C00J C00U N00B -1.4(2) . . . . ?
N00A C00J C00U C00P 176.93(19) . . . . ?
N00A C00K C01A C01Q -0.7(3) . . . . ?
N00A C016 C020 C01Q -0.9(3) . . . . ?
N00B C00K C01A C01Q 175.7(2) . . . . ?
N00C C00N C00O C00M -178.81(18) . . . . ?
N00C C00N C014 S001 1.1(3) . . . . ?
N00C C00N C014 C01I 178.8(2) . . . . ?
N00C C00S C01D S001 -3.5(3) . . . . ?
N00C C00S C01D C023 -178.25(19) . . . . ?
N00C C00S C01L C021 176.29(19) . . . . ?
N00D C011 C01X C026 -1.4(3) . . . . ?
N00D C01U C02C C026 -0.7(3) . . . . ?
N00E C010 C012 N00G -1.5(2) . . . . ?
N00E C010 C012 C01F 176.1(2) . . . . ?
N00E C019 C02H C02I -0.7(3) . . . . ?
N00E C01R C027 C02I -1.8(3) . . . . ?
N00F C00W C01C N00D -1.2(2) . . . . ?
N00F C00W C01C C013 -177.2(2) . . . . ?
N00F C011 C01X C026 178.7(2) . . . . ?
N00G C012 C01F C01W 128.2(2) . . . . ?
N00G C012 C01F C02B -54.6(3) . . . . ?
N00G C019 C02H C02I -179.7(2) . . . . ?
N00H C00T C01N C022 -176.5(2) . . . . ?
N00H C00T C01O S002 1.1(3) . . . . ?
N00H C00T C01O C024 176.1(2) . . . . ?
N00H C017 C01M S002 -6.2(3) . . . . ?
N00H C017 C01M C01P -179.3(2) . . . . ?
N00I C01E C02F C02L -179.7(2) . . . . ?
N00I C01E C02G S003 -4.4(3) . . . . ?
N00I C01E C02G C02M 177.7(2) . . . . ?
N00I C01G C02D S003 8.8(3) . . . . ?
N00I C01G C02D C02E -178.4(2) . . . . ?
C00J N00A C00K N00B -2.6(2) . . . . ?
C00J N00A C00K C01A 174.36(18) . . . . ?
C00J N00A C016 C020 -172.6(2) . . . . ?
C00J C00L C00M C00O -39.8(3) . . . . ?
C00J C00L C00M C01Y 147.4(2) . . . . ?
C00K N00A C00J C00L -175.68(18) . . . . ?
C00K N00A C00J C00U 2.4(2) . . . . ?
C00K N00A C016 C020 2.7(3) . . . . ?
C00K N00B C00U C00J -0.2(2) . . . . ?
C00K N00B C00U C00P -178.72(17) . . . . ?
C00K C01A C01Q C020 2.5(3) . . . . ?
C00L C00J C00U N00B 176.2(2) . . . . ?
C00L C00J C00U C00P -5.5(4) . . . . ?
C00L C00M C00O C00N -172.60(18) . . . . ?
C00L C00M C01Y C01I 172.4(2) . . . . ?
C00N N00C C00S C01D -20.6(3) . . . . ?
C00N N00C C00S C01L 161.50(19) . . . . ?
C00N C014 C01I C01Y 0.0(3) . . . . ?
C00O C00M C01Y C01I -0.5(3) . . . . ?
C00O C00N C014 S001 -178.24(15) . . . . ?
C00O C00N C014 C01I -0.5(3) . . . . ?
C00P C00R C01J C01V -0.1(3) . . . . ?
C00P C00X C01K C01V -0.5(3) . . . . ?
C00Q C00W C01C N00D 177.45(19) . . . . ?
C00Q C00W C01C C013 1.5(4) . . . . ?
C00Q C01B C01H C02A 0.4(3) . . . . ?
C00Q C01S C025 C02A -0.5(3) . . . . ?
C00R C00P C00U N00B 141.19(19) . . . . ?
C00R C00P C00U C00J -37.0(3) . . . . ?
C00R C00P C00X C01K 0.4(3) . . . . ?
C00R C01J C01V C01K 0.0(3) . . . . ?
C00S N00C C00N C00O -158.76(19) . . . . ?
C00S N00C C00N C014 21.9(3) . . . . ?
C00S C01D C023 C028 2.0(3) . . . . ?
C00S C01L C021 C028 2.0(3) . . . . ?
C00T N00H C017 C00Y 167.4(2) . . . . ?
C00T N00H C017 C01M -15.2(3) . . . . ?
C00T C01N C022 C029 0.1(4) . . . . ?
C00T C01O C024 C029 0.7(4) . . . . ?
C00U N00B C00K N00A 1.8(2) . . . . ?
C00U N00B C00K C01A -174.9(2) . . . . ?
C00U C00J C00L O006 160.2(2) . . . . ?
C00U C00J C00L C00M -22.3(3) . . . . ?
C00U C00P C00R C01J -176.94(19) . . . . ?
C00U C00P C00X C01K 177.32(19) . . . . ?
C00V C00Z C010 N00E 158.79(19) . . . . ?
C00V C00Z C010 C012 -21.1(3) . . . . ?
C00V C015 C01G N00I -176.11(19) . . . . ?
C00V C015 C01G C02D 1.3(3) . . . . ?
C00V C01T C02E C02D -0.4(4) . . . . ?
C00W N00F C011 N00D 0.8(2) . . . . ?
C00W N00F C011 C01X -179.2(2) . . . . ?
C00W C00Q C01B C01H 175.52(19) . . . . ?
C00W C00Q C01S C025 -175.5(2) . . . . ?
C00X C00P C00R C01J -0.1(3) . . . . ?
C00X C00P C00U N00B -35.6(3) . . . . ?
C00X C00P C00U C00J 146.2(2) . . . . ?
C00X C01K C01V C01J 0.3(3) . . . . ?
C00Y C017 C01M S002 171.25(17) . . . . ?
C00Y C017 C01M C01P -1.9(3) . . . . ?
C00Y C018 C01Z C01P -0.6(3) . . . . ?
C00Z C00V C015 C01G 169.98(19) . . . . ?
C00Z C00V C01T C02E -170.5(2) . . . . ?
C00Z C010 C012 N00G 178.4(2) . . . . ?
C00Z C010 C012 C01F -4.0(4) . . . . ?
C010 N00E C019 N00G -2.1(2) . . . . ?
C010 N00E C019 C02H 178.8(2) . . . . ?
C010 N00E C01R C027 -177.2(2) . . . . ?
C010 C012 C01F C01W -49.2(3) . . . . ?
C010 C012 C01F C02B 128.0(2) . . . . ?
C011 N00D C01C C00W 1.6(2) . . . . ?
C011 N00D C01C C013 178.25(18) . . . . ?
C011 N00D C01U C02C -1.0(3) . . . . ?
C011 N00F C00W C00Q -178.53(18) . . . . ?
C011 N00F C00W C01C 0.3(2) . . . . ?
C011 C01X C026 C02C -0.3(3) . . . . ?
C012 N00G C019 N00E 1.1(2) . . . . ?
C012 N00G C019 C02H -179.8(2) . . . . ?
C012 C01F C01W C02J 176.9(2) . . . . ?
C012 C01F C02B C02K -174.9(2) . . . . ?
C013 C018 C01Z C01P 175.9(2) . . . . ?
C014 S001 C01D C00S 19.9(2) . . . . ?
C014 S001 C01D C023 -165.25(17) . . . . ?
C014 C00N C00O C00M 0.5(3) . . . . ?
C014 C01I C01Y C00M 0.5(3) . . . . ?
C015 C00V C00Z O007 143.1(2) . . . . ?
C015 C00V C00Z C010 -39.0(3) . . . . ?
C015 C00V C01T C02E 5.9(3) . . . . ?
C015 C01G C02D S003 -168.65(16) . . . . ?
C015 C01G C02D C02E 4.2(3) . . . . ?
C016 N00A C00J C00L 0.1(3) . . . . ?
C016 N00A C00J C00U 178.2(2) . . . . ?
C016 N00A C00K N00B -178.96(18) . . . . ?
C016 N00A C00K C01A -1.9(3) . . . . ?
C017 N00H C00T C01N -164.3(2) . . . . ?
C017 N00H C00T C01O 17.9(3) . . . . ?
C017 C00Y C018 C013 -172.52(19) . . . . ?
C017 C00Y C018 C01Z 4.0(3) . . . . ?
C017 C01M C01P C01Z 5.2(4) . . . . ?
C018 C00Y C017 N00H 174.83(19) . . . . ?
C018 C00Y C017 C01M -2.7(3) . . . . ?
C018 C013 C01C N00D 155.06(19) . . . . ?
C018 C013 C01C C00W -29.5(3) . . . . ?
C019 N00E C010 C00Z -177.85(19) . . . . ?
C019 N00E C010 C012 2.1(2) . . . . ?
C019 N00E C01R C027 1.3(3) . . . . ?
C019 N00G C012 C010 0.2(2) . . . . ?
C019 N00G C012 C01F -177.58(19) . . . . ?
C019 C02H C02I C027 0.2(4) . . . . ?
C01A C01Q C020 C016 -1.7(4) . . . . ?
C01B C00Q C00W N00F 140.0(2) . . . . ?
C01B C00Q C00W C01C -38.6(3) . . . . ?
C01B C00Q C01S C025 2.9(3) . . . . ?
C01B C01H C02A C025 2.0(3) . . . . ?
C01C N00D C011 N00F -1.6(2) . . . . ?
C01C N00D C011 C01X 178.44(19) . . . . ?
C01C N00D C01U C02C -176.4(2) . . . . ?
C01C C013 C018 C00Y -38.5(3) . . . . ?
C01C C013 C018 C01Z 145.0(2) . . . . ?
C01D S001 C014 C00N -18.7(2) . . . . ?
C01D S001 C014 C01I 163.50(18) . . . . ?
C01D C00S C01L C021 -1.7(3) . . . . ?
C01D C023 C028 C021 -1.7(3) . . . . ?
C01E N00I C01G C015 -153.8(2) . . . . ?
C01E N00I C01G C02D 28.8(3) . . . . ?
C01E C02F C02L C02N 1.8(4) . . . . ?
C01E C02G C02M C02N 2.2(4) . . . . ?
C01F C01W C02J C02O -1.6(4) . . . . ?
C01F C02B C02K C02O -2.6(4) . . . . ?
C01G N00I C01E C02F 148.9(2) . . . . ?
C01G N00I C01E C02G -31.1(3) . . . . ?
C01G C02D C02E C01T -4.7(4) . . . . ?
C01L C00S C01D S001 174.42(16) . . . . ?
C01L C00S C01D C023 -0.3(3) . . . . ?
C01L C021 C028 C023 -0.3(3) . . . . ?
C01M S002 C01O C00T -16.8(2) . . . . ?
C01M S002 C01O C024 168.09(19) . . . . ?
C01M C01P C01Z C018 -3.9(3) . . . . ?
C01N C00T C01O S002 -176.74(17) . . . . ?
C01N C00T C01O C024 -1.8(3) . . . . ?
C01N C022 C029 C024 -1.3(4) . . . . ?
C01O S002 C01M C017 19.1(2) . . . . ?
C01O S002 C01M C01P -167.56(19) . . . . ?
C01O C00T C01N C022 1.4(3) . . . . ?
C01O C024 C029 C022 0.9(4) . . . . ?
C01R N00E C010 C00Z 0.8(3) . . . . ?
C01R N00E C010 C012 -179.3(2) . . . . ?
C01R N00E C019 N00G 179.15(19) . . . . ?
C01R N00E C019 C02H 0.0(3) . . . . ?
C01R C027 C02I C02H 1.1(4) . . . . ?
C01S C00Q C00W N00F -41.7(3) . . . . ?
C01S C00Q C00W C01C 139.7(2) . . . . ?
C01S C00Q C01B C01H -2.8(3) . . . . ?
C01S C025 C02A C01H -1.9(3) . . . . ?
C01T C00V C00Z O007 -40.5(3) . . . . ?
C01T C00V C00Z C010 137.4(2) . . . . ?
C01T C00V C015 C01G -6.4(3) . . . . ?
C01U N00D C011 N00F -177.98(18) . . . . ?
C01U N00D C011 C01X 2.1(3) . . . . ?
C01U N00D C01C C00W 177.6(2) . . . . ?
C01U N00D C01C C013 -5.9(3) . . . . ?
C01W C01F C02B C02K 2.3(3) . . . . ?
C01W C02J C02O C02K 1.3(4) . . . . ?
C01X C026 C02C C01U 1.3(4) . . . . ?
C01Y C00M C00O C00N 0.0(3) . . . . ?
C02B C01F C01W C02J -0.2(3) . . . . ?
C02B C02K C02O C02J 0.7(4) . . . . ?
C02D S003 C02G C01E 31.7(2) . . . . ?
C02D S003 C02G C02M -150.4(2) . . . . ?
C02F C01E C02G S003 175.54(17) . . . . ?
C02F C01E C02G C02M -2.3(3) . . . . ?
C02F C02L C02N C02M -2.0(4) . . . . ?
C02G S003 C02D C01G -33.6(2) . . . . ?
C02G S003 C02D C02E 153.5(2) . . . . ?
C02G C01E C02F C02L 0.4(3) . . . . ?
C02G C02M C02N C02L 0.0(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 0.035 -0.053 0.273 38.2 0.0 ?
2 -0.035 0.053 0.727 38.2 0.0 ?
3 -0.035 0.447 0.227 38.2 0.0 ?
4 0.035 0.553 0.773 38.2 0.0 ?
5 0.500 0.000 0.500 266.6 91.5 ?
6 0.500 0.500 1.000 266.6 91.5 ?
