#------------------------------------------------------------------------------
#$Date: 2024-06-28 11:32:51 +0200 (Fri 28 de Jun de 2024) $
#$Revision: 292638 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128259.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_7128259
loop_
_publ_author_name
'Hong, Juan'
'Xiao, Xuxian'
'Liu, Haoliang'
'Fu, Lin'
'Wang, Xin-Chang'
'Zhou, Long'
'Wang, Xiao-Ye'
'Qiu, Zijie'
'Cao, Xiao-Yu'
'Narita, Akimitsu'
'Müllen, Klaus'
'Hu, Yunbin'
_publ_section_title
;
 X-shaped thiadiazole-containing double [7]heterohelicene with strong
 chiroptical response and π-stacked homochiral assembly.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5566
_journal_page_last               5569
_journal_paper_doi               10.1039/d1cc01631h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C50 H30 N8 S4, 0.5(C7 H8)'
_chemical_formula_sum            'C53.5 H34 N8 S4'
_chemical_formula_weight         917.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.46(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.74(8)
_cell_length_b                   8.05(2)
_cell_length_c                   25.10(9)
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      1.85
_cell_volume                     4984(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.2
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         17558
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13842
_reflns_number_total             17558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01631h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7128259--7128261.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C107 H68 N16 S8'
_cod_original_formula_weight         1834.25
_cod_original_formula_moiety         '2(C50 H30 N8 S4), C7 H8'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4983(28)
_cod_database_code               7128259
_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   0.984
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.99(9)
 0.01(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C55-C03F
 1.35 with sigma of 0.01
 H1A-H02I
 2.5 with sigma of 0.01
 H3B-H57C
 2.5 with sigma of 0.01
4. Rigid bond restraints
 C1, C035
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C55, C03F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 N4E, C017
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02Y, C035
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C3, C35
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02I, C02Y
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C03B, C03F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C03D, C03F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02U, C03B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C037, C03D
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C1 \\sim C035: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C55 \\sim C03F: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
N4E \\sim C017: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C02Y \\sim C035: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C3 \\sim C55: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C02I \\sim C02Y: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C03B \\sim C03F: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C03D \\sim C03F: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C02U \\sim C03B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C037 \\sim C03D: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C03E) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6.a Aromatic/amide H refined with riding coordinates:
 C5M(H5M), C6S(H6S), C019(H019), C01E(H01E), C01O(H01O), C01U(H01U),
 C023(H023), C024(H024), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D),
 C02E(H02E), C02G(H02G), C02I(H02I), C02M(H02M), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02T(H02T), C030(H030), C031(H031), C03B(H03J), C03D(H03K),
 C31(H31), C33(H33), C30(H30), C35(H35), C34(H34)
6.b Idealised Me refined as rotating group:
 C02J(H02F,H02H,H02J), C02S(H02K,H02L,H02N), C02V(H02R,H02S,H02U), C03E(H03A,
 H03B,H03C), C03G(H03D,H03E,H03F), C2(H2A,H2B,H2C), C03L(H03G,H03H,H03I),
 C1(H1A,H1B,H1C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C),
  C57(H57A,H57B,H57C), C3(H3A,H3B,H3C)
;
_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'
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 0.37917(7) 0.0297(2) 0.91031(7) 0.0312(4) Uani 1 1 d . . . . .
S4 S 0.40163(7) 0.6191(2) 0.85984(6) 0.0302(4) Uani 1 1 d . . . . .
S2 S 0.73318(7) 0.2680(2) 0.67929(7) 0.0341(4) Uani 1 1 d . . . . .
S7 S 1.09692(7) 0.7367(2) 0.42191(7) 0.0385(4) Uani 1 1 d . . . . .
S6 S 0.81295(7) 1.5976(2) 0.31874(7) 0.0368(4) Uani 1 1 d . . . . .
S3 S 0.61643(8) -0.2897(2) 0.63463(7) 0.0419(5) Uani 1 1 d . . . . .
S5 S 0.67548(7) 1.1545(3) 0.31535(8) 0.0454(5) Uani 1 1 d . . . . .
S8 S 0.98455(9) 0.3399(3) 0.30152(10) 0.0539(6) Uani 1 1 d . . . . .
N1 N 0.4243(2) 0.0680(6) 0.86958(19) 0.0255(12) Uani 1 1 d . . . . .
N7A N 0.6768(2) 0.2347(7) 0.7052(2) 0.0286(12) Uani 1 1 d . . . . .
N9B N 1.0382(2) 0.7953(7) 0.3979(2) 0.0309(13) Uani 1 1 d . . . . .
N3C N 0.4370(2) 0.4751(6) 0.8353(2) 0.0240(11) Uani 1 1 d . . . . .
N2D N 0.3244(2) 0.0866(8) 0.8753(2) 0.0365(14) Uani 1 1 d . . . . .
N4E N 0.4246(2) 0.6138(7) 0.9219(2) 0.0317(11) Uani 1 1 d . U . . .
C00F C 0.5020(2) 0.2028(7) 0.7239(2) 0.0223(13) Uani 1 1 d . . . . .
C1G C 0.4663(2) 0.2393(8) 0.6780(2) 0.0248(13) Uani 1 1 d . . . . .
N15H N 0.8330(2) 1.4072(7) 0.3235(2) 0.0314(13) Uani 1 1 d . . . . .
N8I N 0.7125(2) 0.2890(7) 0.6168(2) 0.0289(12) Uani 1 1 d . . . . .
N6J N 0.5980(2) -0.1374(6) 0.6705(2) 0.0301(13) Uani 1 1 d . . . . .
N13K N 0.7386(2) 1.0990(7) 0.3236(2) 0.0371(14) Uani 1 1 d . . . . .
N10L N 1.1290(2) 0.7321(8) 0.3688(3) 0.0441(15) Uani 1 1 d . . . . .
C5M C 0.8195(3) 0.9667(8) 0.5230(2) 0.0265(14) Uani 1 1 d . . . . .
H5M H 0.795166 1.038034 0.539514 0.032 Uiso 1 1 calc R U . . .
N5N N 0.6698(3) -0.3527(7) 0.6694(2) 0.0424(15) Uani 1 1 d . . . . .
N16O N 0.7865(2) 1.6214(7) 0.3757(2) 0.0385(14) Uani 1 1 d . . . . .
N11P N 0.9626(2) 0.5237(8) 0.3137(2) 0.0385(14) Uani 1 1 d . . . . .
C4Q C 0.5571(2) 0.1705(7) 0.7190(2) 0.0204(12) Uani 1 1 d . . . . .
C3R C 0.5710(2) 0.1358(7) 0.8146(2) 0.0221(13) Uani 1 1 d . . . . .
C6S C 0.8757(3) 0.7272(8) 0.5257(2) 0.0299(15) Uani 1 1 d . . . . .
H6S H 0.890985 0.634236 0.544686 0.036 Uiso 1 1 calc R U . . .
C2T C 0.4809(2) 0.1991(7) 0.7757(2) 0.0222(13) Uani 1 1 d . . . . .
C00U C 0.4705(2) 0.4129(7) 0.8757(2) 0.0201(12) Uani 1 1 d . . . . .
C00V C 0.8821(2) 0.9286(7) 0.3924(2) 0.0226(13) Uani 1 1 d . . . . .
N12W N 0.9885(3) 0.2589(8) 0.3606(3) 0.056(2) Uani 1 1 d . . . . .
C00X C 0.4235(3) 0.1858(8) 0.7784(2) 0.0250(13) Uani 1 1 d . . . . .
C00Y C 0.6084(2) 0.1045(7) 0.8599(2) 0.0223(13) Uani 1 1 d . . . . .
C00Z C 0.5869(2) 0.0969(7) 0.7628(2) 0.0226(13) Uani 1 1 d . . . . .
C010 C 1.0392(2) 0.8102(8) 0.3456(3) 0.0293(15) Uani 1 1 d . . . . .
C011 C 0.8552(2) 1.0557(7) 0.3625(2) 0.0236(13) Uani 1 1 d . . . . .
C012 C 0.6378(2) 0.2376(7) 0.6652(2) 0.0233(13) Uani 1 1 d . . . . .
C013 C 0.5108(2) 0.2855(7) 0.8703(2) 0.0216(13) Uani 1 1 d . . . . .
C014 C 0.5195(2) 0.2052(7) 0.8200(2) 0.0186(12) Uani 1 1 d . . . . .
C015 C 0.8913(2) 0.7574(8) 0.4750(2) 0.0263(14) Uani 1 1 d . . . . .
C016 C 0.9563(2) 0.5297(8) 0.3657(3) 0.0271(14) Uani 1 1 d . . . . .
C017 C 0.4637(3) 0.4922(8) 0.9258(2) 0.0275(12) Uani 1 1 d . U . . .
C018 C 0.9345(3) 0.6671(8) 0.3946(3) 0.0272(14) Uani 1 1 d . . . . .
C019 C 0.4965(3) 0.4477(8) 0.9710(3) 0.0300(15) Uani 1 1 d . . . . .
H019 H 0.490563 0.493152 1.005031 0.036 Uiso 1 1 calc R U . . .
C01A C 0.4877(3) 0.2602(8) 0.6277(2) 0.0292(14) Uani 1 1 d . . . . .
C01B C 0.8391(2) 0.8243(8) 0.5503(2) 0.0255(14) Uani 1 1 d . . . . .
C01C C 0.7936(3) 1.4732(8) 0.4013(3) 0.0321(16) Uani 1 1 d . . . . .
C01D C 0.8215(3) 0.7725(9) 0.6048(3) 0.0364(16) Uani 1 1 d . . . . .
C01E C 0.5370(3) 0.3386(8) 0.9654(2) 0.0271(14) Uani 1 1 d . . . . .
H01E H 0.560259 0.310735 0.996020 0.033 Uiso 1 1 calc R U . . .
C01F C 0.5955(2) 0.1631(8) 0.9110(2) 0.0254(13) Uani 1 1 d . . . . .
C01G C 0.3880(3) 0.2171(8) 0.7331(2) 0.0292(14) Uani 1 1 d . . . . .
C01H C 0.8191(3) 1.3499(7) 0.3701(3) 0.0251(14) Uani 1 1 d . . . . .
C01I C 0.9242(3) 0.6357(8) 0.4469(3) 0.0285(14) Uani 1 1 d . . . . .
C01J C 0.5466(2) 0.2621(7) 0.9150(2) 0.0204(12) Uani 1 1 d . . . . .
C01K C 0.3984(2) 0.1306(7) 0.8254(2) 0.0263(14) Uani 1 1 d . . . . .
C01L C 0.9220(2) 0.8248(8) 0.3690(2) 0.0240(13) Uani 1 1 d . . . . .
C01M C 0.4094(2) 0.2534(8) 0.6823(2) 0.0267(14) Uani 1 1 d . . . . .
C01N C 0.8286(3) 1.1405(8) 0.2139(3) 0.0337(16) Uani 1 1 d . . . . .
C01O C 0.7805(3) 1.4393(9) 0.4545(3) 0.0360(16) Uani 1 1 d . . . . .
H01O H 0.763598 1.520445 0.475039 0.043 Uiso 1 1 calc R U . . .
C01P C 0.6336(3) -0.1302(7) 0.7135(3) 0.0287(15) Uani 1 1 d . . . . .
C01Q C 0.8700(2) 0.8987(7) 0.4461(2) 0.0218(13) Uani 1 1 d . . . . .
C01R C 0.5799(2) 0.2170(7) 0.6688(2) 0.0231(13) Uani 1 1 d . . . . .
C01S C 0.6663(3) -0.0555(8) 0.8041(3) 0.0290(15) Uani 1 1 d . . . . .
C01T C 0.3409(3) 0.1389(9) 0.8281(3) 0.0363(16) Uani 1 1 d . . . . .
C01U C 0.7891(3) 1.2127(11) 0.1762(3) 0.050(2) Uani 1 1 d . . . . .
H01U H 0.799274 1.237336 0.141340 0.060 Uiso 1 1 calc R U . . .
C01V C 0.6747(3) -0.2520(8) 0.7128(3) 0.0332(15) Uani 1 1 d . . . . .
C01W C 0.8160(3) 1.1128(8) 0.2671(2) 0.0309(15) Uani 1 1 d . . . . .
C01X C 0.6307(3) -0.0215(7) 0.7597(2) 0.0239(13) Uani 1 1 d . . . . .
C01Y C 0.8294(2) 1.1850(7) 0.3928(2) 0.0214(13) Uani 1 1 d . . . . .
C01Z C 0.9409(2) 0.8857(7) 0.3217(2) 0.0242(13) Uani 1 1 d . . . . .
C020 C 0.5461(3) 0.2599(8) 0.6239(2) 0.0273(14) Uani 1 1 d . . . . .
C021 C 0.8184(2) 1.1609(7) 0.4451(3) 0.0240(13) Uani 1 1 d . . . . .
C022 C 0.9062(3) 0.9838(8) 0.2879(3) 0.0283(14) Uani 1 1 d . . . . .
C023 C 0.6319(3) 0.1293(10) 0.9549(3) 0.0414(18) Uani 1 1 d . . . . .
H023 H 0.621978 0.158739 0.989423 0.050 Uiso 1 1 calc R U . . .
C024 C 0.6227(3) 0.3004(9) 0.5688(3) 0.0333(16) Uani 1 1 d . . . . .
H024 H 0.635829 0.319229 0.534729 0.040 Uiso 1 1 calc R U . . .
C025 C 0.8573(2) 1.0529(8) 0.3064(2) 0.0255(14) Uani 1 1 d . . . . .
C026 C 0.6568(3) 0.0208(8) 0.8541(2) 0.0281(14) Uani 1 1 d . . . . .
C027 C 1.0929(3) 0.7774(10) 0.3292(3) 0.0378(17) Uani 1 1 d . . . . .
C028 C 0.6596(3) 0.2729(8) 0.6149(3) 0.0279(14) Uani 1 1 d . . . . .
C029 C 0.8350(2) 1.0064(7) 0.4722(2) 0.0233(13) Uani 1 1 d . . . . .
C02A C 0.7928(3) 1.2897(8) 0.4741(3) 0.0294(15) Uani 1 1 d . . . . .
H02A H 0.784276 1.266120 0.509578 0.035 Uiso 1 1 calc R U . . .
C02B C 0.3070(3) 0.1848(12) 0.7830(3) 0.046(2) Uani 1 1 d . . . . .
H02B H 0.268811 0.191033 0.784519 0.055 Uiso 1 1 calc R U . . .
C02C C 0.3306(3) 0.2202(10) 0.7367(3) 0.0365(17) Uani 1 1 d . . . . .
H02C H 0.307856 0.247988 0.705757 0.044 Uiso 1 1 calc R U . . .
C02D C 0.5683(3) 0.2991(8) 0.5748(2) 0.0306(15) Uani 1 1 d . . . . .
H02D H 0.544110 0.325565 0.544770 0.037 Uiso 1 1 calc R U . . .
C02E C 0.7098(3) -0.1750(8) 0.7992(3) 0.0347(16) Uani 1 1 d . . . . .
H02E H 0.735788 -0.187380 0.828866 0.042 Uiso 1 1 calc R U . . .
C02F C 0.9723(3) 0.3806(9) 0.3934(3) 0.0391(18) Uani 1 1 d . . . . .
C02G C 0.7158(3) -0.2675(10) 0.7567(3) 0.0425(18) Uani 1 1 d . . . . .
H02G H 0.745726 -0.340787 0.754929 0.051 Uiso 1 1 calc R U . . .
C02H C 0.6809(3) 0.0565(12) 0.9506(3) 0.049(2) Uani 1 1 d . . . . .
C02I C 0.3765(3) 0.2820(10) 0.6356(3) 0.0392(13) Uani 1 1 d . U . . .
H02I H 0.338290 0.282636 0.637576 0.047 Uiso 1 1 calc DR U . . .
C02J C 0.7943(3) 0.6040(9) 0.6010(3) 0.0415(18) Uani 1 1 d . . . . .
H02F H 0.762819 0.608791 0.574766 0.062 Uiso 1 1 calc R U . . .
H02H H 0.782316 0.573309 0.636001 0.062 Uiso 1 1 calc R U . . .
H02J H 0.820006 0.520896 0.589782 0.062 Uiso 1 1 calc R U . . .
C02K C 0.9190(3) 1.0097(11) 0.2341(3) 0.0428(19) Uani 1 1 d . . . . .
C02L C 0.7606(3) 1.1359(8) 0.2787(3) 0.0312(15) Uani 1 1 d . . . . .
C02M C 0.7379(4) 1.2476(12) 0.1881(3) 0.059(2) Uani 1 1 d . . . . .
H02M H 0.712800 1.296408 0.162121 0.070 Uiso 1 1 calc R U . . .
N14N N 0.6722(3) 1.2247(9) 0.2558(3) 0.0531(18) Uani 1 1 d . . . . .
C02O C 0.6929(3) -0.0034(11) 0.8994(3) 0.0418(19) Uani 1 1 d . . . . .
H02O H 0.725995 -0.060793 0.895870 0.050 Uiso 1 1 calc R U . . .
C02P C 0.9441(3) 0.4912(9) 0.4738(3) 0.0416(18) Uani 1 1 d . . . . .
H02P H 0.940792 0.482666 0.511114 0.050 Uiso 1 1 calc R U . . .
C02Q C 0.4528(3) 0.2946(10) 0.5828(3) 0.0364(16) Uani 1 1 d . . . . .
H02Q H 0.467221 0.308151 0.549058 0.044 Uiso 1 1 calc R U . . .
C02R C 0.9960(3) 0.8579(8) 0.3068(3) 0.0310(15) Uani 1 1 d . . . . .
C02S C 0.8717(3) 0.7637(11) 0.6455(3) 0.0455(19) Uani 1 1 d . . . . .
H02K H 0.897802 0.683812 0.633022 0.068 Uiso 1 1 calc R U . . .
H02L H 0.860455 0.728206 0.680323 0.068 Uiso 1 1 calc R U . . .
H02N H 0.888651 0.873647 0.648985 0.068 Uiso 1 1 calc R U . . .
C02T C 0.9679(3) 0.3630(9) 0.4485(3) 0.047(2) Uani 1 1 d . . . . .
H02T H 0.980907 0.266784 0.467291 0.057 Uiso 1 1 calc R U . . .
C02U C 0.8810(4) 1.0975(15) 0.1973(4) 0.0729(18) Uani 1 1 d . U . . .
C02V C 0.7816(3) 0.9015(10) 0.6267(3) 0.0393(17) Uani 1 1 d . . . . .
H02R H 0.800752 1.006447 0.634341 0.059 Uiso 1 1 calc R U . . .
H02S H 0.767871 0.858599 0.659628 0.059 Uiso 1 1 calc R U . . .
H02U H 0.751238 0.920268 0.599983 0.059 Uiso 1 1 calc R U . . .
C02W C 0.7228(3) 1.2115(9) 0.2381(3) 0.0387(17) Uani 1 1 d . . . . .
C02Y C 0.3966(3) 0.3095(11) 0.5866(3) 0.0467(12) Uani 1 1 d . U . . .
C030 C 1.1043(3) 0.8035(13) 0.2751(3) 0.060(3) Uani 1 1 d . . . . .
H030 H 1.139300 0.781772 0.263676 0.072 Uiso 1 1 calc R U . . .
C031 C 1.0650(3) 0.8583(15) 0.2416(3) 0.064(3) Uani 1 1 d . . . . .
H031 H 1.072893 0.878047 0.205731 0.077 Uiso 1 1 calc R U . . .
C034 C 1.0102(3) 0.8908(11) 0.2561(3) 0.046(2) Uani 1 1 d . . . . .
C035 C 0.3564(4) 0.3395(13) 0.5372(3) 0.0576(13) Uani 1 1 d . U . . .
C037 C 0.9695(4) 0.9602(16) 0.2172(4) 0.0785(19) Uani 1 1 d . U . . .
C03A C 0.7219(4) 0.034(2) 0.9987(3) 0.094(5) Uani 1 1 d . . . . .
C03B C 0.8960(4) 1.1171(16) 0.1445(4) 0.0817(16) Uani 1 1 d . U . . .
H03J H 0.872041 1.177529 0.120247 0.098 Uiso 1 1 calc R U . . .
C03D C 0.9802(5) 0.9931(17) 0.1645(4) 0.0848(17) Uani 1 1 d . U . . .
H03K H 1.015907 0.971491 0.154845 0.102 Uiso 1 1 calc R U . . .
C03E C 0.7759(4) -0.0191(14) 0.9879(4) 0.074(3) Uani 1 1 d . U . . .
H03A H 0.774234 -0.131625 0.972916 0.111 Uiso 1 1 calc R U . . .
H03B H 0.799328 -0.018765 1.021177 0.111 Uiso 1 1 calc R U . . .
H03C H 0.790582 0.057115 0.962202 0.111 Uiso 1 1 calc R U . . .
C03F C 0.9433(5) 1.0547(18) 0.1251(4) 0.0917(16) Uani 1 1 d D U . . .
C03G C 0.6971(5) -0.081(2) 1.0372(5) 0.133(7) Uani 1 1 d . . . . .
H03D H 0.659794 -0.046535 1.041767 0.199 Uiso 1 1 calc R U . . .
H03E H 0.718374 -0.077786 1.071779 0.199 Uiso 1 1 calc R U . . .
H03F H 0.697005 -0.194948 1.023104 0.199 Uiso 1 1 calc R U . . .
C2 C 0.3473(5) 0.1549(17) 0.5120(5) 0.098(4) Uani 1 1 d . U . . .
H2A H 0.379944 0.120348 0.495207 0.146 Uiso 1 1 calc R U . . .
H2B H 0.316368 0.156590 0.485080 0.146 Uiso 1 1 calc R U . . .
H2C H 0.340029 0.076409 0.540406 0.146 Uiso 1 1 calc R U . . .
C03L C 0.7289(5) 0.198(2) 1.0301(5) 0.131(7) Uani 1 1 d . . . . .
H03G H 0.731410 0.290713 1.005003 0.197 Uiso 1 1 calc R U . . .
H03H H 0.762012 0.193175 1.054066 0.197 Uiso 1 1 calc R U . . .
H03I H 0.697552 0.215144 1.051106 0.197 Uiso 1 1 calc R U . . .
C1 C 0.3017(4) 0.3732(13) 0.5457(4) 0.0607(14) Uani 1 1 d . U . . .
H1A H 0.282471 0.268515 0.550431 0.091 Uiso 1 1 calc DR U . . .
H1B H 0.284678 0.432595 0.514663 0.091 Uiso 1 1 calc R U . . .
H1C H 0.300069 0.441948 0.577711 0.091 Uiso 1 1 calc R U . . .
C31 C 0.5364(4) 0.7521(10) 0.8424(4) 0.057(3) Uani 1 1 d . . . . .
H31 H 0.510321 0.833102 0.850493 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5352(4) 0.6852(10) 0.7922(4) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.5728(4) 0.5757(10) 0.7800(4) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.572173 0.531679 0.744799 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5757(4) 0.7016(12) 0.8816(4) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.576041 0.743398 0.917060 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6157(5) 0.5852(15) 0.8673(7) 0.091(4) Uani 1 1 d . . . . .
H35 H 0.643866 0.551186 0.892854 0.109 Uiso 1 1 calc R U . . .
C34 C 0.6131(5) 0.5259(14) 0.8187(7) 0.095(4) Uani 1 1 d . . . . .
H34 H 0.639354 0.446895 0.809479 0.113 Uiso 1 1 calc R U . . .
C36 C 0.4904(5) 0.7372(15) 0.7505(5) 0.093(4) Uani 1 1 d . . . . .
H36A H 0.455795 0.689745 0.759653 0.140 Uiso 1 1 calc R U . . .
H36B H 0.498846 0.696609 0.715293 0.140 Uiso 1 1 calc R U . . .
H36C H 0.487641 0.858608 0.749716 0.140 Uiso 1 1 calc R U . . .
C50 C 0.3859(5) 0.4293(16) 0.4936(4) 0.086(4) Uani 1 1 d . . . . .
H50A H 0.404522 0.527672 0.508979 0.130 Uiso 1 1 calc R U . . .
H50B H 0.359433 0.463362 0.464574 0.130 Uiso 1 1 calc R U . . .
H50C H 0.412474 0.354014 0.479548 0.130 Uiso 1 1 calc R U . . .
C56 C 0.9155(6) 1.191(2) 0.0350(6) 0.135(6) Uani 1 1 d . U . . .
H56A H 0.878791 1.188802 0.047075 0.202 Uiso 1 1 calc R U . . .
H56B H 0.914378 1.156862 -0.002523 0.202 Uiso 1 1 calc R U . . .
H56C H 0.930252 1.303698 0.038747 0.202 Uiso 1 1 calc R U . . .
C55 C 0.9518(6) 1.0709(19) 0.0692(5) 0.1019(18) Uani 1 1 d D U . . .
C57 C 1.0070(6) 1.063(3) 0.0569(6) 0.142(6) Uani 1 1 d . U . . .
H57A H 1.028935 1.136585 0.080987 0.214 Uiso 1 1 calc R U . . .
H57B H 1.009839 1.098298 0.019837 0.214 Uiso 1 1 calc R U . . .
H57C H 1.020189 0.948670 0.061362 0.214 Uiso 1 1 calc DR U . . .
C3 C 0.9330(6) 0.8734(18) 0.0426(5) 0.1046(19) Uani 1 1 d . U . . .
H3A H 0.956798 0.788106 0.059525 0.157 Uiso 1 1 calc R U . . .
H3B H 0.936356 0.873243 0.003955 0.157 Uiso 1 1 calc DR U . . .
H3C H 0.895321 0.849623 0.049621 0.157 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'
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
N1 S1 N2D 101.2(4) . . ?
N3C S4 N4E 100.9(3) . . ?
N7A S2 N8I 101.0(3) . . ?
N9B S7 N10L 100.8(4) . . ?
N15H S6 N16O 100.8(3) . . ?
N5N S3 N6J 101.2(3) . . ?
N14N S5 N13K 101.2(4) . . ?
N11P S8 N12W 101.1(4) . . ?
C01K N1 S1 106.9(5) . . ?
C012 N7A S2 107.0(5) . . ?
C010 N9B S7 108.2(5) . . ?
C00U N3C S4 107.5(5) . . ?
C01T N2D S1 105.4(5) . . ?
C017 N4E S4 106.3(4) . . ?
C1G C00F C2T 119.2(6) . . ?
C4Q C00F C1G 120.8(6) . . ?
C4Q C00F C2T 120.0(5) . . ?
C01A C1G C00F 119.5(6) . . ?
C01A C1G C01M 119.9(6) . . ?
C01M C1G C00F 120.6(6) . . ?
C01H N15H S6 107.3(5) . . ?
C028 N8I S2 105.2(4) . . ?
C01P N6J S3 106.6(5) . . ?
C02L N13K S5 106.6(5) . . ?
C027 N10L S7 105.5(6) . . ?
C01B C5M H5M 119.2 . . ?
C029 C5M H5M 119.2 . . ?
C029 C5M C01B 121.6(6) . . ?
C01V N5N S3 105.4(5) . . ?
C01C N16O S6 105.4(5) . . ?
C016 N11P S8 106.6(5) . . ?
C00F C4Q C00Z 117.7(5) . . ?
C00F C4Q C01R 118.0(5) . . ?
C00Z C4Q C01R 124.4(6) . . ?
C00Z C3R C00Y 118.8(6) . . ?
C014 C3R C00Y 121.8(5) . . ?
C014 C3R C00Z 119.5(5) . . ?
C015 C6S H6S 118.2 . . ?
C01B C6S H6S 118.2 . . ?
C01B C6S C015 123.6(6) . . ?
C00X C2T C00F 118.5(5) . . ?
C014 C2T C00F 116.2(6) . . ?
C014 C2T C00X 125.3(6) . . ?
N3C C00U C013 125.4(5) . . ?
N3C C00U C017 112.7(6) . . ?
C017 C00U C013 121.9(5) . . ?
C011 C00V C01L 120.7(6) . . ?
C011 C00V C01Q 120.3(6) . . ?
C01Q C00V C01L 119.0(5) . . ?
C02F N12W S8 105.4(6) . . ?
C2T C00X C01K 123.6(6) . . ?
C01G C00X C2T 120.6(6) . . ?
C01G C00X C01K 115.7(6) . . ?
C01F C00Y C3R 118.8(6) . . ?
C026 C00Y C3R 120.6(6) . . ?
C026 C00Y C01F 120.6(5) . . ?
C4Q C00Z C3R 117.1(6) . . ?
C4Q C00Z C01X 125.7(6) . . ?
C3R C00Z C01X 117.1(5) . . ?
N9B C010 C027 110.9(6) . . ?
N9B C010 C02R 128.6(6) . . ?
C027 C010 C02R 120.5(6) . . ?
C00V C011 C01Y 116.6(6) . . ?
C00V C011 C025 117.9(6) . . ?
C025 C011 C01Y 125.4(5) . . ?
N7A C012 C01R 127.6(6) . . ?
N7A C012 C028 111.3(6) . . ?
C028 C012 C01R 121.1(6) . . ?
C00U C013 C014 123.3(5) . . ?
C01J C013 C00U 114.9(5) . . ?
C01J C013 C014 121.1(6) . . ?
C3R C014 C013 117.2(5) . . ?
C2T C014 C3R 118.2(5) . . ?
C2T C014 C013 124.5(6) . . ?
C6S C015 C01I 121.7(6) . . ?
C6S C015 C01Q 119.3(6) . . ?
C01Q C015 C01I 118.5(6) . . ?
N11P C016 C018 126.6(6) . . ?
N11P C016 C02F 113.6(6) . . ?
C02F C016 C018 119.8(6) . . ?
N4E C017 C00U 112.6(5) . . ?
N4E C017 C019 127.2(6) . . ?
C019 C017 C00U 120.2(6) . . ?
C01I C018 C016 116.1(6) . . ?
C01I C018 C01L 122.3(6) . . ?
C01L C018 C016 121.5(6) . . ?
C017 C019 H019 120.9 . . ?
C01E C019 C017 118.2(6) . . ?
C01E C019 H019 120.9 . . ?
C1G C01A C020 120.0(6) . . ?
C02Q C01A C1G 119.5(6) . . ?
C02Q C01A C020 120.2(6) . . ?
C5M C01B C01D 123.4(6) . . ?
C6S C01B C5M 117.4(6) . . ?
C6S C01B C01D 119.3(6) . . ?
N16O C01C C01H 113.3(6) . . ?
N16O C01C C01O 125.4(6) . . ?
C01O C01C C01H 121.2(6) . . ?
C01B C01D C02S 109.6(6) . . ?
C01B C01D C02V 111.5(6) . . ?
C02J C01D C01B 110.2(6) . . ?
C02J C01D C02S 109.3(6) . . ?
C02J C01D C02V 109.1(6) . . ?
C02S C01D C02V 107.1(6) . . ?
C019 C01E H01E 118.5 . . ?
C019 C01E C01J 123.0(6) . . ?
C01J C01E H01E 118.5 . . ?
C00Y C01F C01J 119.2(5) . . ?
C023 C01F C00Y 118.1(6) . . ?
C023 C01F C01J 122.7(6) . . ?
C00X C01G C01M 120.0(6) . . ?
C00X C01G C02C 120.9(6) . . ?
C02C C01G C01M 119.1(6) . . ?
N15H C01H C01C 113.2(6) . . ?
N15H C01H C01Y 127.6(6) . . ?
C01C C01H C01Y 119.1(6) . . ?
C018 C01I C015 118.7(6) . . ?
C018 C01I C02P 121.3(6) . . ?
C02P C01I C015 120.0(6) . . ?
C013 C01J C01E 120.9(6) . . ?
C013 C01J C01F 119.9(5) . . ?
C01E C01J C01F 119.2(5) . . ?
N1 C01K C00X 125.9(6) . . ?
N1 C01K C01T 113.0(6) . . ?
C01T C01K C00X 121.1(6) . . ?
C018 C01L C00V 116.9(6) . . ?
C01Z C01L C00V 115.2(6) . . ?
C01Z C01L C018 127.7(6) . . ?
C1G C01M C01G 118.8(6) . . ?
C02I C01M C1G 117.7(6) . . ?
C02I C01M C01G 123.0(6) . . ?
C01U C01N C02U 119.4(7) . . ?
C01W C01N C01U 120.0(7) . . ?
C01W C01N C02U 120.6(6) . . ?
C01C C01O H01O 121.3 . . ?
C02A C01O C01C 117.4(6) . . ?
C02A C01O H01O 121.3 . . ?
N6J C01P C01V 112.8(6) . . ?
N6J C01P C01X 126.6(6) . . ?
C01V C01P C01X 120.5(6) . . ?
C00V C01Q C015 121.3(5) . . ?
C029 C01Q C00V 120.8(5) . . ?
C029 C01Q C015 117.8(6) . . ?
C012 C01R C4Q 121.9(5) . . ?
C020 C01R C4Q 120.8(6) . . ?
C020 C01R C012 117.0(6) . . ?
C01X C01S C026 118.7(6) . . ?
C01X C01S C02E 119.3(6) . . ?
C026 C01S C02E 121.9(6) . . ?
N2D C01T C01K 113.4(6) . . ?
N2D C01T C02B 125.9(6) . . ?
C02B C01T C01K 120.5(6) . . ?
C01N C01U H01U 118.6 . . ?
C02M C01U C01N 122.8(8) . . ?
C02M C01U H01U 118.6 . . ?
N5N C01V C01P 113.9(7) . . ?
N5N C01V C02G 125.0(7) . . ?
C01P C01V C02G 121.0(6) . . ?
C01N C01W C025 120.1(6) . . ?
C01N C01W C02L 117.2(6) . . ?
C02L C01W C025 122.6(6) . . ?
C00Z C01X C01P 121.4(6) . . ?
C01S C01X C00Z 121.0(6) . . ?
C01S C01X C01P 116.7(6) . . ?
C01H C01Y C011 121.0(6) . . ?
C021 C01Y C011 121.5(5) . . ?
C021 C01Y C01H 117.3(6) . . ?
C01L C01Z C022 118.8(6) . . ?
C01L C01Z C02R 123.0(6) . . ?
C022 C01Z C02R 118.1(6) . . ?
C01R C020 C01A 118.9(6) . . ?
C01R C020 C02D 120.6(6) . . ?
C02D C020 C01A 120.5(6) . . ?
C01Y C021 C029 119.6(5) . . ?
C01Y C021 C02A 120.5(6) . . ?
C02A C021 C029 119.8(6) . . ?
C01Z C022 C025 120.7(6) . . ?
C01Z C022 C02K 119.0(6) . . ?
C02K C022 C025 120.2(6) . . ?
C01F C023 H023 118.4 . . ?
C02H C023 C01F 123.2(7) . . ?
C02H C023 H023 118.4 . . ?
C028 C024 H024 120.7 . . ?
C02D C024 H024 120.7 . . ?
C02D C024 C028 118.7(6) . . ?
C011 C025 C01W 126.6(6) . . ?
C011 C025 C022 115.1(5) . . ?
C022 C025 C01W 118.3(6) . . ?
C00Y C026 C01S 120.0(6) . . ?
C00Y C026 C02O 118.8(6) . . ?
C02O C026 C01S 120.9(6) . . ?
N10L C027 C010 114.5(7) . . ?
N10L C027 C030 125.4(7) . . ?
C030 C027 C010 120.0(6) . . ?
N8I C028 C012 115.4(6) . . ?
N8I C028 C024 125.7(6) . . ?
C024 C028 C012 118.7(6) . . ?
C5M C029 C01Q 120.0(6) . . ?
C5M C029 C021 122.2(6) . . ?
C01Q C029 C021 117.7(6) . . ?
C01O C02A C021 124.2(7) . . ?
C01O C02A H02A 117.9 . . ?
C021 C02A H02A 117.9 . . ?
C01T C02B H02B 120.9 . . ?
C02C C02B C01T 118.1(7) . . ?
C02C C02B H02B 120.9 . . ?
C01G C02C H02C 118.6 . . ?
C02B C02C C01G 122.8(6) . . ?
C02B C02C H02C 118.6 . . ?
C020 C02D H02D 118.4 . . ?
C024 C02D C020 123.2(6) . . ?
C024 C02D H02D 118.4 . . ?
C01S C02E H02E 117.6 . . ?
C02G C02E C01S 124.8(7) . . ?
C02G C02E H02E 117.6 . . ?
N12W C02F C016 113.2(7) . . ?
N12W C02F C02T 124.9(7) . . ?
C02T C02F C016 121.8(6) . . ?
C01V C02G H02G 121.6 . . ?
C02E C02G C01V 116.8(7) . . ?
C02E C02G H02G 121.6 . . ?
C023 C02H C02O 117.9(6) . . ?
C023 C02H C03A 122.1(7) . . ?
C02O C02H C03A 120.0(7) . . ?
C01M C02I H02I 118.4 . . ?
C02Y C02I C01M 123.3(7) . . ?
C02Y C02I H02I 118.4 . . ?
C01D C02J H02F 109.5 . . ?
C01D C02J H02H 109.5 . . ?
C01D C02J H02J 109.5 . . ?
H02F C02J H02H 109.5 . . ?
H02F C02J H02J 109.5 . . ?
H02H C02J H02J 109.5 . . ?
C022 C02K C02U 119.6(7) . . ?
C037 C02K C022 120.7(7) . . ?
C037 C02K C02U 119.6(8) . . ?
N13K C02L C01W 127.4(6) . . ?
N13K C02L C02W 113.9(7) . . ?
C01W C02L C02W 118.7(6) . . ?
C01U C02M H02M 120.5 . . ?
C01U C02M C02W 119.0(7) . . ?
C02W C02M H02M 120.5 . . ?
C02W N14N S5 107.3(5) . . ?
C026 C02O C02H 121.3(7) . . ?
C026 C02O H02O 119.4 . . ?
C02H C02O H02O 119.4 . . ?
C01I C02P H02P 118.4 . . ?
C02T C02P C01I 123.1(7) . . ?
C02T C02P H02P 118.4 . . ?
C01A C02Q H02Q 119.5 . . ?
C01A C02Q C02Y 121.0(7) . . ?
C02Y C02Q H02Q 119.5 . . ?
C010 C02R C01Z 121.8(6) . . ?
C034 C02R C010 116.6(7) . . ?
C034 C02R C01Z 121.3(6) . . ?
C01D C02S H02K 109.5 . . ?
C01D C02S H02L 109.5 . . ?
C01D C02S H02N 109.5 . . ?
H02K C02S H02L 109.5 . . ?
H02K C02S H02N 109.5 . . ?
H02L C02S H02N 109.5 . . ?
C02F C02T H02T 121.6 . . ?
C02P C02T C02F 116.7(7) . . ?
C02P C02T H02T 121.6 . . ?
C01N C02U C02K 119.2(8) . . ?
C03B C02U C01N 123.8(9) . . ?
C03B C02U C02K 116.5(9) . . ?
C01D C02V H02R 109.5 . . ?
C01D C02V H02S 109.5 . . ?
C01D C02V H02U 109.5 . . ?
H02R C02V H02S 109.5 . . ?
H02R C02V H02U 109.5 . . ?
H02S C02V H02U 109.5 . . ?
C02M C02W C02L 121.6(7) . . ?
N14N C02W C02L 110.9(7) . . ?
N14N C02W C02M 127.2(7) . . ?
C02I C02Y C02Q 118.4(7) . . ?
C02I C02Y C035 119.0(7) . . ?
C02Q C02Y C035 122.4(7) . . ?
C027 C030 H030 121.0 . . ?
C031 C030 C027 118.0(7) . . ?
C031 C030 H030 121.0 . . ?
C030 C031 H031 118.0 . . ?
C030 C031 C034 124.0(8) . . ?
C034 C031 H031 118.0 . . ?
C02R C034 C031 120.5(7) . . ?
C02R C034 C037 118.7(8) . . ?
C031 C034 C037 120.8(8) . . ?
C02Y C035 C2 103.4(8) . . ?
C1 C035 C02Y 118.3(8) . . ?
C1 C035 C2 97.4(9) . . ?
C1 C035 C50 121.9(9) . . ?
C50 C035 C02Y 109.4(8) . . ?
C50 C035 C2 102.2(9) . . ?
C02K C037 C034 119.4(9) . . ?
C03D C037 C02K 118.0(10) . . ?
C03D C037 C034 122.3(9) . . ?
C02H C03A C03L 110.1(10) . . ?
C03E C03A C02H 117.0(8) . . ?
C03E C03A C03G 111.5(11) . . ?
C03E C03A C03L 106.3(11) . . ?
C03G C03A C02H 107.6(10) . . ?
C03G C03A C03L 103.6(11) . . ?
C02U C03B H03J 117.4 . . ?
C03F C03B C02U 125.2(10) . . ?
C03F C03B H03J 117.4 . . ?
C037 C03D H03K 117.2 . . ?
C03F C03D C037 125.6(11) . . ?
C03F C03D H03K 117.2 . . ?
C03A C03E H03A 109.5 . . ?
C03A C03E H03B 109.5 . . ?
C03A C03E H03C 109.5 . . ?
H03A C03E H03B 109.5 . . ?
H03A C03E H03C 109.5 . . ?
H03B C03E H03C 109.5 . . ?
C03B C03F C03D 113.8(10) . . ?
C03B C03F C55 119.8(11) . . ?
C03D C03F C55 126.1(12) . . ?
C03A C03G H03D 109.5 . . ?
C03A C03G H03E 109.5 . . ?
C03A C03G H03F 109.5 . . ?
H03D C03G H03E 109.5 . . ?
H03D C03G H03F 109.5 . . ?
H03E C03G H03F 109.5 . . ?
C035 C2 H2A 109.5 . . ?
C035 C2 H2B 109.5 . . ?
C035 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03A C03L H03G 109.5 . . ?
C03A C03L H03H 109.5 . . ?
C03A C03L H03I 109.5 . . ?
H03G C03L H03H 109.5 . . ?
H03G C03L H03I 109.5 . . ?
H03H C03L H03I 109.5 . . ?
C035 C1 H1A 109.5 . . ?
C035 C1 H1B 109.5 . . ?
C035 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(9) . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C36 119.2(9) . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 C36 120.4(10) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(11) . . ?
C34 C33 H33 119.9 . . ?
C31 C30 H30 120.9 . . ?
C31 C30 C35 118.3(11) . . ?
C35 C30 H30 120.9 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(13) . . ?
C34 C35 H35 120.3 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(13) . . ?
C35 C34 H34 119.2 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C035 C50 H50A 109.5 . . ?
C035 C50 H50B 109.5 . . ?
C035 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C03F C55 C56 118.5(13) . . ?
C03F C55 C3 103.4(11) . . ?
C56 C55 C3 103.2(11) . . ?
C57 C55 C03F 115.0(12) . . ?
C57 C55 C56 115.9(13) . . ?
C57 C55 C3 96.1(13) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C3 H3A 109.5 . . ?
C55 C3 H3B 109.5 . . ?
C55 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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 N1 1.601(7) . ?
S1 N2D 1.623(7) . ?
S4 N3C 1.605(6) . ?
S4 N4E 1.616(8) . ?
S2 N7A 1.607(7) . ?
S2 N8I 1.620(8) . ?
S7 N9B 1.600(7) . ?
S7 N10L 1.603(8) . ?
S6 N15H 1.613(7) . ?
S6 N16O 1.629(8) . ?
S3 N6J 1.608(6) . ?
S3 N5N 1.607(8) . ?
S5 N13K 1.621(8) . ?
S5 N14N 1.593(9) . ?
S8 N11P 1.614(7) . ?
S8 N12W 1.617(10) . ?
N1 C01K 1.335(9) . ?
N7A C012 1.337(9) . ?
N9B C010 1.322(10) . ?
N3C C00U 1.354(8) . ?
N2D C01T 1.351(10) . ?
N4E C017 1.374(9) . ?
C00F C1G 1.427(9) . ?
C00F C4Q 1.403(9) . ?
C00F C2T 1.437(9) . ?
C1G C01A 1.418(9) . ?
C1G C01M 1.425(10) . ?
N15H C01H 1.327(9) . ?
N8I C028 1.314(9) . ?
N6J C01P 1.342(9) . ?
N13K C02L 1.322(9) . ?
N10L C027 1.335(10) . ?
C5M H5M 0.9500 . ?
C5M C01B 1.402(9) . ?
C5M C029 1.397(9) . ?
N5N C01V 1.355(9) . ?
N16O C01C 1.359(9) . ?
N11P C016 1.326(10) . ?
C4Q C00Z 1.406(9) . ?
C4Q C01R 1.469(9) . ?
C3R C00Y 1.431(9) . ?
C3R C00Z 1.421(9) . ?
C3R C014 1.409(9) . ?
C6S H6S 0.9500 . ?
C6S C015 1.379(10) . ?
C6S C01B 1.378(10) . ?
C2T C00X 1.429(10) . ?
C2T C014 1.410(9) . ?
C00U C013 1.444(9) . ?
C00U C017 1.432(9) . ?
C00V C011 1.405(9) . ?
C00V C01L 1.453(9) . ?
C00V C01Q 1.423(9) . ?
N12W C02F 1.360(9) . ?
C00X C01G 1.406(9) . ?
C00X C01K 1.444(9) . ?
C00Y C01F 1.425(9) . ?
C00Y C026 1.392(9) . ?
C00Z C01X 1.449(9) . ?
C010 C027 1.443(10) . ?
C010 C02R 1.440(10) . ?
C011 C01Y 1.464(9) . ?
C011 C025 1.414(10) . ?
C012 C01R 1.451(10) . ?
C012 C028 1.439(9) . ?
C013 C014 1.448(9) . ?
C013 C01J 1.389(9) . ?
C015 C01I 1.485(9) . ?
C015 C01Q 1.428(9) . ?
C016 C018 1.449(9) . ?
C016 C02F 1.427(10) . ?
C017 C019 1.391(9) . ?
C018 C01I 1.381(10) . ?
C018 C01L 1.446(9) . ?
C019 H019 0.9500 . ?
C019 C01E 1.348(10) . ?
C01A C020 1.455(10) . ?
C01A C02Q 1.393(10) . ?
C01B C01D 1.526(10) . ?
C01C C01H 1.438(10) . ?
C01C C01O 1.425(11) . ?
C01D C02J 1.514(11) . ?
C01D C02S 1.547(10) . ?
C01D C02V 1.562(10) . ?
C01E H01E 0.9500 . ?
C01E C01J 1.443(9) . ?
C01F C01J 1.459(9) . ?
C01F C023 1.394(10) . ?
C01G C01M 1.447(10) . ?
C01G C02C 1.430(10) . ?
C01H C01Y 1.458(9) . ?
C01I C02P 1.414(10) . ?
C01K C01T 1.431(10) . ?
C01L C01Z 1.396(10) . ?
C01M C02I 1.393(10) . ?
C01N C01U 1.430(10) . ?
C01N C01W 1.412(10) . ?
C01N C02U 1.434(13) . ?
C01O H01O 0.9500 . ?
C01O C02A 1.328(10) . ?
C01P C01V 1.413(10) . ?
C01P C01X 1.458(9) . ?
C01Q C029 1.422(9) . ?
C01R C020 1.393(9) . ?
C01S C01X 1.393(9) . ?
C01S C026 1.434(10) . ?
C01S C02E 1.456(9) . ?
C01T C02B 1.406(10) . ?
C01U H01U 0.9500 . ?
C01U C02M 1.354(12) . ?
C01V C02G 1.445(11) . ?
C01W C025 1.446(9) . ?
C01W C02L 1.436(11) . ?
C01Y C021 1.376(10) . ?
C01Z C022 1.404(9) . ?
C01Z C02R 1.459(10) . ?
C020 C02D 1.422(9) . ?
C021 C029 1.460(9) . ?
C021 C02A 1.440(9) . ?
C022 C025 1.441(10) . ?
C022 C02K 1.426(10) . ?
C023 H023 0.9500 . ?
C023 C02H 1.357(11) . ?
C024 H024 0.9500 . ?
C024 C028 1.435(10) . ?
C024 C02D 1.365(10) . ?
C026 C02O 1.404(10) . ?
C027 C030 1.423(12) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02C 1.369(10) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02G 1.320(11) . ?
C02F C02T 1.401(12) . ?
C02G H02G 0.9500 . ?
C02H C02O 1.425(11) . ?
C02H C03A 1.526(11) . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.379(11) . ?
C02J H02F 0.9800 . ?
C02J H02H 0.9800 . ?
C02J H02J 0.9800 . ?
C02K C02U 1.450(12) . ?
C02K C037 1.407(13) . ?
C02L C02W 1.461(9) . ?
C02M H02M 0.9500 . ?
C02M C02W 1.368(12) . ?
N14N C02W 1.364(11) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02T 1.369(11) . ?
C02Q H02Q 0.9500 . ?
C02Q C02Y 1.406(11) . ?
C02R C034 1.373(10) . ?
C02S H02K 0.9800 . ?
C02S H02L 0.9800 . ?
C02S H02N 0.9800 . ?
C02T H02T 0.9500 . ?
C02U C03B 1.412(14) . ?
C02V H02R 0.9800 . ?
C02V H02S 0.9800 . ?
C02V H02U 0.9800 . ?
C02Y C035 1.548(12) . ?
C030 H030 0.9500 . ?
C030 C031 1.310(12) . ?
C031 H031 0.9500 . ?
C031 C034 1.454(11) . ?
C034 C037 1.458(13) . ?
C035 C2 1.624(17) . ?
C035 C1 1.411(13) . ?
C035 C50 1.542(13) . ?
C037 C03D 1.394(14) . ?
C03A C03E 1.447(14) . ?
C03A C03G 1.505(18) . ?
C03A C03L 1.54(2) . ?
C03B H03J 0.9500 . ?
C03B C03F 1.394(15) . ?
C03D H03K 0.9500 . ?
C03D C03F 1.385(15) . ?
C03E H03A 0.9800 . ?
C03E H03B 0.9800 . ?
C03E H03C 0.9800 . ?
C03F C55 1.442(12) . ?
C03G H03D 0.9800 . ?
C03G H03E 0.9800 . ?
C03G H03F 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C03L H03G 0.9800 . ?
C03L H03H 0.9800 . ?
C03L H03I 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.368(13) . ?
C31 C30 1.390(14) . ?
C32 C33 1.335(13) . ?
C32 C36 1.523(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(17) . ?
C30 H30 0.9500 . ?
C30 C35 1.428(17) . ?
C35 H35 0.9500 . ?
C35 C34 1.307(17) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.53(2) . ?
C55 C57 1.424(19) . ?
C55 C3 1.77(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 N1 C01K C00X 178.7(5) . . . . ?
S1 N1 C01K C01T -1.4(6) . . . . ?
S1 N2D C01T C01K -1.3(7) . . . . ?
S1 N2D C01T C02B 173.4(7) . . . . ?
S4 N3C C00U C013 -177.3(5) . . . . ?
S4 N3C C00U C017 0.3(6) . . . . ?
S4 N4E C017 C00U -0.4(7) . . . . ?
S4 N4E C017 C019 176.9(6) . . . . ?
S2 N7A C012 C01R -178.7(5) . . . . ?
S2 N7A C012 C028 -1.5(6) . . . . ?
S2 N8I C028 C012 -2.2(6) . . . . ?
S2 N8I C028 C024 172.6(6) . . . . ?
S7 N9B C010 C027 -3.0(7) . . . . ?
S7 N9B C010 C02R 179.3(6) . . . . ?
S7 N10L C027 C010 -1.4(8) . . . . ?
S7 N10L C027 C030 174.9(7) . . . . ?
S6 N15H C01H C01C -2.5(7) . . . . ?
S6 N15H C01H C01Y -178.8(5) . . . . ?
S6 N16O C01C C01H -1.9(7) . . . . ?
S6 N16O C01C C01O 174.9(6) . . . . ?
S3 N6J C01P C01V 1.0(6) . . . . ?
S3 N6J C01P C01X -174.1(5) . . . . ?
S3 N5N C01V C01P -0.2(7) . . . . ?
S3 N5N C01V C02G 177.0(6) . . . . ?
S5 N13K C02L C01W 178.7(6) . . . . ?
S5 N13K C02L C02W 0.1(7) . . . . ?
S5 N14N C02W C02L 1.3(8) . . . . ?
S5 N14N C02W C02M 175.7(7) . . . . ?
S8 N11P C016 C018 -176.3(5) . . . . ?
S8 N11P C016 C02F 2.2(7) . . . . ?
S8 N12W C02F C016 1.8(7) . . . . ?
S8 N12W C02F C02T 178.1(6) . . . . ?
N1 S1 N2D C01T 0.4(5) . . . . ?
N1 C01K C01T N2D 1.8(8) . . . . ?
N1 C01K C01T C02B -173.2(7) . . . . ?
N7A S2 N8I C028 1.1(5) . . . . ?
N7A C012 C01R C4Q -7.0(9) . . . . ?
N7A C012 C01R C020 166.6(6) . . . . ?
N7A C012 C028 N8I 2.5(8) . . . . ?
N7A C012 C028 C024 -172.6(6) . . . . ?
N9B S7 N10L C027 -0.3(6) . . . . ?
N9B C010 C027 N10L 3.0(9) . . . . ?
N9B C010 C027 C030 -173.5(7) . . . . ?
N9B C010 C02R C01Z -4.9(11) . . . . ?
N9B C010 C02R C034 169.3(7) . . . . ?
N3C S4 N4E C017 0.5(5) . . . . ?
N3C C00U C013 C014 -1.3(9) . . . . ?
N3C C00U C013 C01J 169.3(5) . . . . ?
N3C C00U C017 N4E 0.1(8) . . . . ?
N3C C00U C017 C019 -177.4(6) . . . . ?
N2D S1 N1 C01K 0.6(5) . . . . ?
N2D C01T C02B C02C -174.1(8) . . . . ?
N4E S4 N3C C00U -0.5(5) . . . . ?
N4E C017 C019 C01E -172.2(6) . . . . ?
C00F C1G C01A C020 -5.8(9) . . . . ?
C00F C1G C01A C02Q 179.5(6) . . . . ?
C00F C1G C01M C01G -4.9(9) . . . . ?
C00F C1G C01M C02I -177.2(6) . . . . ?
C00F C4Q C00Z C3R -31.5(8) . . . . ?
C00F C4Q C00Z C01X 145.3(6) . . . . ?
C00F C4Q C01R C012 160.5(5) . . . . ?
C00F C4Q C01R C020 -12.8(8) . . . . ?
C00F C2T C00X C01G -15.7(9) . . . . ?
C00F C2T C00X C01K 160.3(6) . . . . ?
C00F C2T C014 C3R -30.3(8) . . . . ?
C00F C2T C014 C013 146.5(6) . . . . ?
C1G C00F C4Q C00Z -164.9(6) . . . . ?
C1G C00F C4Q C01R 15.7(8) . . . . ?
C1G C00F C2T C00X 17.2(8) . . . . ?
C1G C00F C2T C014 -164.2(5) . . . . ?
C1G C01A C020 C01R 8.4(9) . . . . ?
C1G C01A C020 C02D -172.9(6) . . . . ?
C1G C01A C02Q C02Y 0.2(10) . . . . ?
C1G C01M C02I C02Y -5.0(11) . . . . ?
N15H S6 N16O C01C 0.5(5) . . . . ?
N15H C01H C01Y C011 -3.8(9) . . . . ?
N15H C01H C01Y C021 170.5(6) . . . . ?
N8I S2 N7A C012 0.2(5) . . . . ?
N6J S3 N5N C01V 0.7(5) . . . . ?
N6J C01P C01V N5N -0.6(8) . . . . ?
N6J C01P C01V C02G -177.9(6) . . . . ?
N6J C01P C01X C00Z -1.1(9) . . . . ?
N6J C01P C01X C01S 168.4(6) . . . . ?
N13K S5 N14N C02W -1.2(6) . . . . ?
N13K C02L C02W C02M -175.7(7) . . . . ?
N13K C02L C02W N14N -1.0(9) . . . . ?
N10L S7 N9B C010 2.1(5) . . . . ?
N10L C027 C030 C031 -175.6(9) . . . . ?
C5M C01B C01D C02J 118.8(7) . . . . ?
C5M C01B C01D C02S -120.9(7) . . . . ?
C5M C01B C01D C02V -2.5(9) . . . . ?
N5N S3 N6J C01P -1.0(5) . . . . ?
N5N C01V C02G C02E -170.2(7) . . . . ?
N16O S6 N15H C01H 1.2(5) . . . . ?
N16O C01C C01H N15H 3.0(8) . . . . ?
N16O C01C C01H C01Y 179.7(5) . . . . ?
N16O C01C C01O C02A -176.4(7) . . . . ?
N11P S8 N12W C02F -0.5(6) . . . . ?
N11P C016 C018 C01I 170.4(6) . . . . ?
N11P C016 C018 C01L -6.8(10) . . . . ?
N11P C016 C02F N12W -2.7(9) . . . . ?
N11P C016 C02F C02T -179.2(7) . . . . ?
C4Q C00F C1G C01A -6.6(9) . . . . ?
C4Q C00F C1G C01M 172.8(6) . . . . ?
C4Q C00F C2T C00X -162.7(5) . . . . ?
C4Q C00F C2T C014 15.9(8) . . . . ?
C4Q C00Z C01X C01P -27.1(9) . . . . ?
C4Q C00Z C01X C01S 163.8(6) . . . . ?
C4Q C01R C020 C01A 0.9(8) . . . . ?
C4Q C01R C020 C02D -177.7(5) . . . . ?
C3R C00Y C01F C01J -3.9(8) . . . . ?
C3R C00Y C01F C023 179.0(6) . . . . ?
C3R C00Y C026 C01S -8.9(9) . . . . ?
C3R C00Y C026 C02O 178.3(6) . . . . ?
C3R C00Z C01X C01P 149.6(6) . . . . ?
C3R C00Z C01X C01S -19.5(9) . . . . ?
C6S C015 C01I C018 174.5(6) . . . . ?
C6S C015 C01I C02P -5.4(10) . . . . ?
C6S C015 C01Q C00V -175.6(6) . . . . ?
C6S C015 C01Q C029 2.5(9) . . . . ?
C6S C01B C01D C02J -60.8(8) . . . . ?
C6S C01B C01D C02S 59.6(8) . . . . ?
C6S C01B C01D C02V 178.0(6) . . . . ?
C2T C00F C1G C01A 173.5(6) . . . . ?
C2T C00F C1G C01M -7.1(9) . . . . ?
C2T C00F C4Q C00Z 15.0(8) . . . . ?
C2T C00F C4Q C01R -164.4(5) . . . . ?
C2T C00X C01G C01M 3.7(9) . . . . ?
C2T C00X C01G C02C -173.8(6) . . . . ?
C2T C00X C01K N1 -7.9(10) . . . . ?
C2T C00X C01K C01T 172.3(6) . . . . ?
C00U C013 C014 C3R 155.5(5) . . . . ?
C00U C013 C014 C2T -21.3(9) . . . . ?
C00U C013 C01J C01E 10.9(8) . . . . ?
C00U C013 C01J C01F -167.2(5) . . . . ?
C00U C017 C019 C01E 4.9(10) . . . . ?
C00V C011 C01Y C01H 156.3(5) . . . . ?
C00V C011 C01Y C021 -17.8(8) . . . . ?
C00V C011 C025 C01W 148.9(6) . . . . ?
C00V C011 C025 C022 -31.7(8) . . . . ?
C00V C01L C01Z C022 -30.0(8) . . . . ?
C00V C01L C01Z C02R 147.4(6) . . . . ?
C00V C01Q C029 C5M 173.9(6) . . . . ?
C00V C01Q C029 C021 -9.0(8) . . . . ?
N12W S8 N11P C016 -1.0(5) . . . . ?
N12W C02F C02T C02P -171.5(7) . . . . ?
C00X C2T C014 C3R 148.2(6) . . . . ?
C00X C2T C014 C013 -35.0(9) . . . . ?
C00X C01G C01M C1G 6.6(9) . . . . ?
C00X C01G C01M C02I 178.6(7) . . . . ?
C00X C01G C02C C02B -3.6(12) . . . . ?
C00X C01K C01T N2D -178.3(6) . . . . ?
C00X C01K C01T C02B 6.7(10) . . . . ?
C00Y C3R C00Z C4Q -162.3(5) . . . . ?
C00Y C3R C00Z C01X 20.7(8) . . . . ?
C00Y C3R C014 C2T -166.4(5) . . . . ?
C00Y C3R C014 C013 16.5(8) . . . . ?
C00Y C01F C01J C013 5.7(8) . . . . ?
C00Y C01F C01J C01E -172.4(5) . . . . ?
C00Y C01F C023 C02H 5.9(12) . . . . ?
C00Y C026 C02O C02H -0.3(11) . . . . ?
C00Z C4Q C01R C012 -18.9(9) . . . . ?
C00Z C4Q C01R C020 167.8(6) . . . . ?
C00Z C3R C00Y C01F 171.9(5) . . . . ?
C00Z C3R C00Y C026 -7.0(8) . . . . ?
C00Z C3R C014 C2T 14.1(8) . . . . ?
C00Z C3R C014 C013 -162.9(5) . . . . ?
C010 C027 C030 C031 0.5(13) . . . . ?
C010 C02R C034 C031 7.3(12) . . . . ?
C010 C02R C034 C037 -172.2(8) . . . . ?
C011 C00V C01L C018 -160.3(5) . . . . ?
C011 C00V C01L C01Z 15.2(8) . . . . ?
C011 C00V C01Q C015 171.8(6) . . . . ?
C011 C00V C01Q C029 -6.3(9) . . . . ?
C011 C01Y C021 C029 2.9(9) . . . . ?
C011 C01Y C021 C02A -179.9(5) . . . . ?
C012 C01R C020 C01A -172.8(5) . . . . ?
C012 C01R C020 C02D 8.6(8) . . . . ?
C013 C00U C017 N4E 177.8(5) . . . . ?
C013 C00U C017 C019 0.3(9) . . . . ?
C014 C3R C00Y C01F -7.6(8) . . . . ?
C014 C3R C00Y C026 173.6(6) . . . . ?
C014 C3R C00Z C4Q 17.1(8) . . . . ?
C014 C3R C00Z C01X -159.9(5) . . . . ?
C014 C2T C00X C01G 165.9(6) . . . . ?
C014 C2T C00X C01K -18.1(10) . . . . ?
C014 C013 C01J C01E -178.3(5) . . . . ?
C014 C013 C01J C01F 3.6(8) . . . . ?
C015 C6S C01B C5M -3.9(10) . . . . ?
C015 C6S C01B C01D 175.6(6) . . . . ?
C015 C01I C02P C02T 170.5(7) . . . . ?
C015 C01Q C029 C5M -4.2(9) . . . . ?
C015 C01Q C029 C021 172.9(5) . . . . ?
C016 C018 C01I C015 -167.2(5) . . . . ?
C016 C018 C01I C02P 12.7(9) . . . . ?
C016 C018 C01L C00V 156.2(6) . . . . ?
C016 C018 C01L C01Z -18.7(10) . . . . ?
C016 C02F C02T C02P 4.5(11) . . . . ?
C017 C00U C013 C014 -178.7(5) . . . . ?
C017 C00U C013 C01J -8.1(8) . . . . ?
C017 C019 C01E C01J -2.1(10) . . . . ?
C018 C016 C02F N12W 175.8(6) . . . . ?
C018 C016 C02F C02T -0.6(10) . . . . ?
C018 C01I C02P C02T -9.4(11) . . . . ?
C018 C01L C01Z C022 145.0(6) . . . . ?
C018 C01L C01Z C02R -37.6(10) . . . . ?
C019 C01E C01J C013 -6.4(9) . . . . ?
C019 C01E C01J C01F 171.7(6) . . . . ?
C01A C1G C01M C01G 174.6(6) . . . . ?
C01A C1G C01M C02I 2.2(9) . . . . ?
C01A C020 C02D C024 -179.8(6) . . . . ?
C01A C02Q C02Y C02I -2.8(12) . . . . ?
C01A C02Q C02Y C035 -177.1(8) . . . . ?
C01B C5M C029 C01Q 1.9(9) . . . . ?
C01B C5M C029 C021 -175.0(6) . . . . ?
C01B C6S C015 C01I -170.4(6) . . . . ?
C01B C6S C015 C01Q 1.6(10) . . . . ?
C01C C01H C01Y C011 -180.0(5) . . . . ?
C01C C01H C01Y C021 -5.6(8) . . . . ?
C01C C01O C02A C021 -0.1(10) . . . . ?
C01F C00Y C026 C01S 172.2(6) . . . . ?
C01F C00Y C026 C02O -0.5(9) . . . . ?
C01F C023 C02H C02O -6.7(13) . . . . ?
C01F C023 C02H C03A 174.8(10) . . . . ?
C01G C00X C01K N1 168.3(6) . . . . ?
C01G C00X C01K C01T -11.6(9) . . . . ?
C01G C01M C02I C02Y -177.1(7) . . . . ?
C01H C01C C01O C02A 0.2(10) . . . . ?
C01H C01Y C021 C029 -171.4(5) . . . . ?
C01H C01Y C021 C02A 5.8(8) . . . . ?
C01I C015 C01Q C00V -3.3(9) . . . . ?
C01I C015 C01Q C029 174.8(5) . . . . ?
C01I C018 C01L C00V -20.8(9) . . . . ?
C01I C018 C01L C01Z 164.3(6) . . . . ?
C01I C02P C02T C02F 0.3(12) . . . . ?
C01J C013 C014 C3R -14.5(8) . . . . ?
C01J C013 C014 C2T 168.6(5) . . . . ?
C01J C01F C023 C02H -171.1(8) . . . . ?
C01K C00X C01G C01M -172.5(6) . . . . ?
C01K C00X C01G C02C 10.0(9) . . . . ?
C01K C01T C02B C02C 0.3(12) . . . . ?
C01L C00V C011 C01Y -161.2(5) . . . . ?
C01L C00V C011 C025 16.1(9) . . . . ?
C01L C00V C01Q C015 -7.7(9) . . . . ?
C01L C00V C01Q C029 174.2(6) . . . . ?
C01L C018 C01I C015 10.0(9) . . . . ?
C01L C018 C01I C02P -170.1(6) . . . . ?
C01L C01Z C022 C025 14.3(9) . . . . ?
C01L C01Z C022 C02K -163.6(6) . . . . ?
C01L C01Z C02R C010 -18.8(10) . . . . ?
C01L C01Z C02R C034 167.2(7) . . . . ?
C01M C1G C01A C020 174.8(6) . . . . ?
C01M C1G C01A C02Q 0.1(9) . . . . ?
C01M C01G C02C C02B 178.9(7) . . . . ?
C01M C02I C02Y C02Q 5.3(12) . . . . ?
C01M C02I C02Y C035 179.8(7) . . . . ?
C01N C01U C02M C02W -0.5(14) . . . . ?
C01N C01W C025 C011 164.1(6) . . . . ?
C01N C01W C025 C022 -15.3(9) . . . . ?
C01N C01W C02L N13K 171.6(6) . . . . ?
C01N C01W C02L C02W -9.8(9) . . . . ?
C01N C02U C03B C03F -170.1(12) . . . . ?
C01O C01C C01H N15H -174.0(6) . . . . ?
C01O C01C C01H C01Y 2.7(9) . . . . ?
C01P C01V C02G C02E 6.8(10) . . . . ?
C01Q C00V C011 C01Y 19.3(8) . . . . ?
C01Q C00V C011 C025 -163.4(5) . . . . ?
C01Q C00V C01L C018 19.2(8) . . . . ?
C01Q C00V C01L C01Z -165.3(5) . . . . ?
C01Q C015 C01I C018 2.4(9) . . . . ?
C01Q C015 C01I C02P -177.6(6) . . . . ?
C01R C4Q C00Z C3R 148.0(6) . . . . ?
C01R C4Q C00Z C01X -35.3(9) . . . . ?
C01R C012 C028 N8I 180.0(5) . . . . ?
C01R C012 C028 C024 4.8(9) . . . . ?
C01R C020 C02D C024 -1.3(10) . . . . ?
C01S C026 C02O C02H -173.0(7) . . . . ?
C01S C02E C02G C01V -2.5(11) . . . . ?
C01T C02B C02C C01G -1.9(12) . . . . ?
C01U C01N C01W C025 -174.8(7) . . . . ?
C01U C01N C01W C02L 9.3(10) . . . . ?
C01U C01N C02U C02K -174.1(8) . . . . ?
C01U C01N C02U C03B -2.2(16) . . . . ?
C01U C02M C02W C02L -0.2(13) . . . . ?
C01U C02M C02W N14N -174.1(8) . . . . ?
C01V C01P C01X C00Z -175.9(6) . . . . ?
C01V C01P C01X C01S -6.4(9) . . . . ?
C01W C01N C01U C02M -4.3(12) . . . . ?
C01W C01N C02U C02K 6.2(14) . . . . ?
C01W C01N C02U C03B 178.1(10) . . . . ?
C01W C02L C02W C02M 5.5(10) . . . . ?
C01W C02L C02W N14N -179.7(6) . . . . ?
C01X C01P C01V N5N 174.9(6) . . . . ?
C01X C01P C01V C02G -2.4(9) . . . . ?
C01X C01S C026 C00Y 10.4(9) . . . . ?
C01X C01S C026 C02O -177.1(6) . . . . ?
C01X C01S C02E C02G -6.5(10) . . . . ?
C01Y C011 C025 C01W -34.1(10) . . . . ?
C01Y C011 C025 C022 145.3(6) . . . . ?
C01Y C021 C029 C5M -172.5(6) . . . . ?
C01Y C021 C029 C01Q 10.5(8) . . . . ?
C01Y C021 C02A C01O -3.1(10) . . . . ?
C01Z C022 C025 C011 17.3(9) . . . . ?
C01Z C022 C025 C01W -163.3(6) . . . . ?
C01Z C022 C02K C02U 174.2(8) . . . . ?
C01Z C022 C02K C037 -9.7(12) . . . . ?
C01Z C02R C034 C031 -178.5(8) . . . . ?
C01Z C02R C034 C037 2.1(12) . . . . ?
C020 C01A C02Q C02Y -174.5(7) . . . . ?
C022 C01Z C02R C010 158.6(6) . . . . ?
C022 C01Z C02R C034 -15.4(10) . . . . ?
C022 C02K C02U C01N -6.9(14) . . . . ?
C022 C02K C02U C03B -179.3(9) . . . . ?
C022 C02K C037 C034 -3.7(16) . . . . ?
C022 C02K C037 C03D -178.2(10) . . . . ?
C023 C01F C01J C013 -177.3(6) . . . . ?
C023 C01F C01J C01E 4.5(9) . . . . ?
C023 C02H C02O C026 3.8(13) . . . . ?
C023 C02H C03A C03E -169.8(11) . . . . ?
C023 C02H C03A C03G 63.9(16) . . . . ?
C023 C02H C03A C03L -48.3(15) . . . . ?
C025 C011 C01Y C01H -20.8(9) . . . . ?
C025 C011 C01Y C021 165.1(6) . . . . ?
C025 C01W C02L N13K -4.2(11) . . . . ?
C025 C01W C02L C02W 174.4(6) . . . . ?
C025 C022 C02K C02U -3.6(11) . . . . ?
C025 C022 C02K C037 172.4(8) . . . . ?
C026 C00Y C01F C01J 175.0(6) . . . . ?
C026 C00Y C01F C023 -2.1(9) . . . . ?
C026 C01S C01X C00Z 4.0(9) . . . . ?
C026 C01S C01X C01P -165.6(6) . . . . ?
C026 C01S C02E C02G 169.5(7) . . . . ?
C027 C010 C02R C01Z 177.6(6) . . . . ?
C027 C010 C02R C034 -8.1(10) . . . . ?
C027 C030 C031 C034 -1.4(16) . . . . ?
C028 C012 C01R C4Q 176.0(5) . . . . ?
C028 C012 C01R C020 -10.4(8) . . . . ?
C028 C024 C02D C020 -4.7(10) . . . . ?
C029 C5M C01B C6S 2.1(9) . . . . ?
C029 C5M C01B C01D -177.5(6) . . . . ?
C029 C021 C02A C01O 174.1(6) . . . . ?
C02A C021 C029 C5M 10.3(9) . . . . ?
C02A C021 C029 C01Q -166.7(6) . . . . ?
C02C C01G C01M C1G -175.9(6) . . . . ?
C02C C01G C01M C02I -3.9(10) . . . . ?
C02D C024 C028 N8I -171.9(6) . . . . ?
C02D C024 C028 C012 2.7(9) . . . . ?
C02E C01S C01X C00Z -179.9(6) . . . . ?
C02E C01S C01X C01P 10.5(9) . . . . ?
C02E C01S C026 C00Y -165.6(6) . . . . ?
C02E C01S C026 C02O 6.9(10) . . . . ?
C02F C016 C018 C01I -7.9(9) . . . . ?
C02F C016 C018 C01L 174.9(6) . . . . ?
C02I C02Y C035 C2 -92.7(10) . . . . ?
C02I C02Y C035 C1 13.4(13) . . . . ?
C02I C02Y C035 C50 159.0(9) . . . . ?
C02K C022 C025 C011 -164.9(6) . . . . ?
C02K C022 C025 C01W 14.6(9) . . . . ?
C02K C02U C03B C03F 2.0(19) . . . . ?
C02K C037 C03D C03F -7(2) . . . . ?
C02L C01W C025 C011 -20.1(10) . . . . ?
C02L C01W C025 C022 160.4(6) . . . . ?
N14N S5 N13K C02L 0.6(6) . . . . ?
C02O C02H C03A C03E 11.7(18) . . . . ?
C02O C02H C03A C03G -114.6(12) . . . . ?
C02O C02H C03A C03L 133.2(11) . . . . ?
C02Q C01A C020 C01R -176.9(6) . . . . ?
C02Q C01A C020 C02D 1.7(9) . . . . ?
C02Q C02Y C035 C2 81.5(10) . . . . ?
C02Q C02Y C035 C1 -172.3(9) . . . . ?
C02Q C02Y C035 C50 -26.7(12) . . . . ?
C02R C010 C027 N10L -179.1(6) . . . . ?
C02R C010 C027 C030 4.4(11) . . . . ?
C02R C01Z C022 C025 -163.3(6) . . . . ?
C02R C01Z C022 C02K 18.9(9) . . . . ?
C02R C034 C037 C02K 7.4(15) . . . . ?
C02R C034 C037 C03D -178.3(11) . . . . ?
C02U C01N C01U C02M 176.0(9) . . . . ?
C02U C01N C01W C025 4.9(11) . . . . ?
C02U C01N C01W C02L -171.0(8) . . . . ?
C02U C02K C037 C034 172.3(10) . . . . ?
C02U C02K C037 C03D -2.2(17) . . . . ?
C02U C03B C03F C03D -10(2) . . . . ?
C02U C03B C03F C55 174.7(13) . . . . ?
C030 C031 C034 C02R -2.7(16) . . . . ?
C030 C031 C034 C037 176.7(11) . . . . ?
C031 C034 C037 C02K -172.0(10) . . . . ?
C031 C034 C037 C03D 2.2(17) . . . . ?
C034 C037 C03D C03F 178.2(13) . . . . ?
C037 C02K C02U C01N 177.1(10) . . . . ?
C037 C02K C02U C03B 4.6(15) . . . . ?
C037 C03D C03F C03B 13(2) . . . . ?
C037 C03D C03F C55 -172.2(14) . . . . ?
C03A C02H C02O C026 -177.7(10) . . . . ?
C03B C03F C55 C56 14(2) . . . . ?
C03B C03F C55 C57 157.3(15) . . . . ?
C03B C03F C55 C3 -99.3(15) . . . . ?
C03D C03F C55 C56 -160.2(15) . . . . ?
C03D C03F C55 C57 -17(2) . . . . ?
C03D C03F C55 C3 86.4(16) . . . . ?
C31 C32 C33 C34 1.4(12) . . . . ?
C31 C30 C35 C34 -2.2(13) . . . . ?
C32 C31 C30 C35 2.8(11) . . . . ?
C32 C33 C34 C35 -0.8(13) . . . . ?
C30 C31 C32 C33 -2.5(11) . . . . ?
C30 C31 C32 C36 177.6(7) . . . . ?
C30 C35 C34 C33 1.2(14) . . . . ?
C36 C32 C33 C34 -178.7(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(9)
2 0.01(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 0.000 -0.220 0.000 925.1 213.0 ?
2 0.500 -0.249 0.500 225.1 38.7 ?
