#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:35:59 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305286 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135567.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_7135567
loop_
_publ_author_name
'Chen, Jun-Shen'
'Qiu, Wen-Jie'
'Guo, Li-Feng'
'Wang, Guan-Wu'
_publ_section_title
;
 Mechanochemical applications of magnesium nitride to fullerene chemistry:
 synthesis of pyrroline-fused tetra-functionalized [60]fullerene
 derivatives.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6114
_journal_page_last               6117
_journal_paper_doi               10.1039/d6cc00518g
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C68 H8 Br N, C S2, [+ solvents]'
_chemical_formula_sum            'C69 H8 Br N S2'
_chemical_formula_weight         994.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-22 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.870(3)
_cell_angle_beta                 91.414(3)
_cell_angle_gamma                109.580(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0033(4)
_cell_length_b                   12.9511(4)
_cell_length_c                   16.0243(5)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7150
_cell_measurement_theta_min      4.6690
_cell_volume                     1931.99(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -37.00   1.00    4.00    --  -41.51 178.00 -30.00   40
  2  ω   -126.00 -82.00   1.00    4.00    --  -41.51 178.00   0.00   44
  3  ω    -66.00  32.00   1.00    4.00    --  -41.51  57.00   0.00   98
  4  ω   -107.00 -15.00   1.00    4.00    --  -41.51 -57.00-150.00   92
  5  ω    -18.00  67.00   1.00    4.00    --   41.51 -57.00  90.00   85
  6  ω    100.00 177.00   1.00    8.00    --  105.74  30.00 -30.00   77
  7  ω     60.00 113.00   1.00    8.00    --  105.74-125.00 120.00   53
  8  ω     34.00 128.00   1.00    8.00    --  105.74 -61.00 -60.00   94
  9  ω     80.00 174.00   1.00    8.00    --  105.74  45.00  30.00   94
 10  ω    129.00 168.00   1.00    8.00    --  105.74  77.00-150.00   39
 11  ω     35.00 106.00   1.00    8.00    --  105.74-125.00-180.00   71
 12  ω     29.00 107.00   1.00    8.00    --  105.74 -94.00-180.00   78
 13  ω     86.00 111.00   1.00    8.00    --  105.74 -45.00-120.00   25
 14  ω     80.00 105.00   1.00    8.00    --  105.74 -94.00 -30.00   25
 15  ω     41.00  74.00   1.00    8.00    --  105.74 -45.00-120.00   33
 16  ω     40.00  78.00   1.00    8.00    --  105.74-125.00 150.00   38
 17  ω     29.00 106.00   1.00    8.00    --  105.74 -94.00 -90.00   77
 18  ω    105.00 166.00   1.00    8.00    --  105.74  45.00 -90.00   61
 19  ω    104.00 155.00   1.00    8.00    --  105.74 125.00 -30.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1156211000
_diffrn_orient_matrix_UB_12      -0.0625913000
_diffrn_orient_matrix_UB_13      0.0545150000
_diffrn_orient_matrix_UB_21      0.1003460000
_diffrn_orient_matrix_UB_22      -0.0567516000
_diffrn_orient_matrix_UB_23      0.0314815000
_diffrn_orient_matrix_UB_31      0.0586042000
_diffrn_orient_matrix_UB_32      0.0958604000
_diffrn_orient_matrix_UB_33      0.0742330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14003
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.914
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²+1.4832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5963
_reflns_number_total             7495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00518g2.cif
_cod_data_source_block           cjs20240617-9_auto
_cod_depositor_comments          'Adding full bibliography for 7135567.cif.'
_cod_database_code               7135567
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C66H8N1Br1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 N00L, C007
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C007, C00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Br01 \\sim Br: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Br01) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Br01) = Uanis(Br)
4. Others
 Sof(Br)=1-FVAR(1)
 Sof(Br01)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00P(H00P), C01B(H01B)
5.b Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D)
5.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00B(H00B), C00F(H00F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Br01 Br 4.000000 -4.000000 4.000000 0.0798(2) Uani 0.0146(16) 2 d S U P A 1
S002 S -0.10721(15) 0.83104(13) 0.52134(9) 0.0875(4) Uani 1 1 d . . . . .
S003 S -0.31220(19) 0.91404(15) 0.42941(14) 0.1174(6) Uani 1 1 d . . . . .
C004 C 0.6779(3) 0.2396(2) 0.72141(19) 0.0397(6) Uani 1 1 d . . . . .
C006 C 0.7261(4) 0.2171(3) 0.7965(2) 0.0447(7) Uani 1 1 d . . . . .
H006 H 0.694624 0.241005 0.847199 0.054 Uiso 1 1 calc R U . . .
C007 C 0.5886(4) 0.3094(3) 0.7229(2) 0.0463(6) Uani 1 1 d . U . . .
C008 C 0.8636(4) 0.1229(3) 0.7214(2) 0.0492(8) Uani 1 1 d . . . . .
C009 C 0.4929(3) 0.4427(3) 0.6852(2) 0.0465(7) Uani 1 1 d . . . . .
C00A C 0.7240(4) 0.2008(3) 0.6457(2) 0.0500(8) Uani 1 1 d . . . . .
H00A H 0.692811 0.214985 0.594720 0.060 Uiso 1 1 calc R U . . .
C00B C 0.8206(4) 0.1594(3) 0.7971(2) 0.0488(7) Uani 1 1 d . . . . .
H00B H 0.854129 0.145863 0.847625 0.059 Uiso 1 1 calc R U . . .
C00C C 0.5801(4) 0.3684(3) 0.6560(2) 0.0473(7) Uani 1 1 d . U . . .
H00C H 0.533768 0.317284 0.605369 0.057 Uiso 1 1 calc R U . . .
H00D H 0.674561 0.413207 0.643832 0.057 Uiso 1 1 calc R U . . .
C00D C 0.5902(3) 0.5601(3) 0.7075(2) 0.0521(8) Uani 1 1 d . . . . .
C00E C 0.2228(4) 0.3999(3) 0.6441(2) 0.0514(8) Uani 1 1 d . . . . .
C00F C 0.8156(4) 0.1416(3) 0.6463(2) 0.0571(9) Uani 1 1 d . . . . .
H00F H 0.844659 0.114444 0.595831 0.069 Uiso 1 1 calc R U . . .
C00G C 0.5000(5) 0.6251(3) 0.5899(2) 0.0596(10) Uani 1 1 d . . . . .
C00H C 0.1466(4) 0.4563(3) 0.6003(2) 0.0600(10) Uani 1 1 d . . . . .
C00I C 0.4448(4) 0.4067(3) 0.7759(2) 0.0560(9) Uani 1 1 d . . . . .
C00J C 0.4898(5) 0.8653(4) 0.9436(3) 0.0672(11) Uani 1 1 d . . . . .
C00K C 0.6195(4) 0.5906(3) 0.7971(3) 0.0563(9) Uani 1 1 d . . . . .
N00L N 0.5136(4) 0.3223(3) 0.7881(2) 0.0693(9) Uani 1 1 d . U . . .
C00M C 0.5230(4) 0.5100(3) 0.8375(2) 0.0561(9) Uani 1 1 d . . . . .
C00N C 0.6200(4) 0.7360(4) 0.9121(3) 0.0643(11) Uani 1 1 d . . . . .
C00O C 0.6068(4) 0.6397(3) 0.6585(3) 0.0598(10) Uani 1 1 d . . . . .
C00P C 0.3713(4) 0.4274(3) 0.6163(2) 0.0517(8) Uani 1 1 d . . . . .
H00P H 0.371683 0.367654 0.571692 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.3831(4) 0.5300(4) 0.57441(19) 0.0573(9) Uani 1 1 d . . . . .
C00R C 0.6473(4) 0.8731(3) 0.8276(3) 0.0659(11) Uani 1 1 d . . . . .
C00S C 0.1815(4) 0.3710(3) 0.7203(3) 0.0557(9) Uani 1 1 d . . . . .
C00T C 0.1608(5) 0.8577(4) 0.8492(3) 0.0693(12) Uani 1 1 d . . . . .
C00U C 0.6547(4) 0.7565(3) 0.6962(3) 0.0657(11) Uani 1 1 d . . . . .
C00V C 0.4564(5) 0.9509(3) 0.8226(3) 0.0671(11) Uani 1 1 d . . . . .
C00W C 0.6050(4) 0.8421(4) 0.9084(3) 0.0694(12) Uani 1 1 d . . . . .
C00X C 0.5224(5) 0.6569(4) 0.9500(2) 0.0690(12) Uani 1 1 d . . . . .
C00Y C 0.6718(3) 0.7014(3) 0.8334(3) 0.0619(10) Uani 1 1 d . . . . .
C00Z C 0.2654(5) 0.8743(4) 0.9132(3) 0.0686(12) Uani 1 1 d . . . . .
C010 C 0.2050(6) 0.8910(4) 0.7676(3) 0.0749(13) Uani 1 1 d . . . . .
C011 C 0.4847(6) 0.7312(4) 0.5874(3) 0.0715(12) Uani 1 1 d . . . . .
C012 C 0.4740(5) 0.5436(4) 0.9136(2) 0.0639(10) Uani 1 1 d . . . . .
C013 C 0.0645(4) 0.3956(3) 0.7564(3) 0.0666(11) Uani 1 1 d . . . . .
C014 C 0.3894(5) 0.7833(4) 0.9841(2) 0.0720(12) Uani 1 1 d . . . . .
C015 C 0.4140(5) 0.9209(3) 0.8999(3) 0.0670(11) Uani 1 1 d . . . . .
C016 C 0.6894(4) 0.7864(3) 0.7826(3) 0.0669(11) Uani 1 1 d . . . . .
C017 C 0.2501(5) 0.7887(4) 0.9667(2) 0.0706(12) Uani 1 1 d . . . . .
C018 C 0.0288(4) 0.4780(4) 0.6345(3) 0.0715(13) Uani 1 1 d . . . . .
C019 C 0.5736(5) 0.9262(3) 0.7856(3) 0.0700(12) Uani 1 1 d . . . . .
C01A C 0.3484(6) 0.9362(3) 0.7558(3) 0.0736(12) Uani 1 1 d . . . . .
C01B C 0.2816(5) 0.3596(3) 0.7881(3) 0.0618(9) Uani 1 1 d . . . . .
H01B H 0.256338 0.280689 0.792321 0.074 Uiso 1 1 calc R U . . .
C01C C 0.3267(6) 0.4935(4) 0.9268(2) 0.0703(12) Uani 1 1 d . . . . .
C01D C -0.0133(4) 0.4466(4) 0.7150(3) 0.0720(13) Uani 1 1 d . . . . .
C01E C 0.2332(5) 0.4159(4) 0.8662(3) 0.0698(12) Uani 1 1 d . . . . .
C01F C 0.2458(5) 0.5361(4) 0.5591(2) 0.0642(11) Uani 1 1 d . . . . .
C01G C 0.5804(5) 0.8106(4) 0.6520(3) 0.0725(12) Uani 1 1 d . . . . .
C01H C 0.3521(6) 0.7392(4) 0.5685(2) 0.0761(13) Uani 1 1 d . . . . .
C01I C 0.1049(6) 0.8084(5) 0.7047(3) 0.0847(16) Uani 1 1 d . . . . .
C01J C -0.2081(5) 0.8733(4) 0.4751(3) 0.0685(11) Uani 1 1 d . . . . .
C01K C 0.3073(7) 0.8245(4) 0.6145(3) 0.0814(15) Uani 1 1 d . . . . .
C01L C 0.1569(7) 0.7748(5) 0.6262(3) 0.0833(15) Uani 1 1 d . . . . .
C01M C 0.0988(5) 0.4233(4) 0.8464(3) 0.0719(12) Uani 1 1 d . . . . .
C01N C 0.1308(5) 0.6931(5) 0.9528(3) 0.0792(14) Uani 1 1 d . . . . .
C01O C 0.5394(6) 0.8962(3) 0.6960(3) 0.0754(13) Uani 1 1 d . . . . .
C01P C 0.0106(5) 0.5823(4) 0.6297(3) 0.0763(14) Uani 1 1 d . . . . .
C01Q C 0.0393(4) 0.7571(5) 0.8369(3) 0.0825(16) Uani 1 1 d . . . . .
C01R C 0.0248(5) 0.6763(5) 0.8859(4) 0.0830(15) Uani 1 1 d . . . . .
C01S C 0.4024(6) 0.9019(4) 0.6768(3) 0.0786(14) Uani 1 1 d . . . . .
C01T C 0.4026(6) 0.6808(4) 0.9872(2) 0.0725(12) Uani 1 1 d . . . . .
C01U C -0.0248(4) 0.5600(5) 0.8484(4) 0.0826(15) Uani 1 1 d . . . . .
C01V C 0.0054(5) 0.7276(5) 0.7441(4) 0.0823(15) Uani 1 1 d . . . . .
C01W C 0.2287(6) 0.6376(5) 0.5533(2) 0.0759(14) Uani 1 1 d . . . . .
C01X C 0.2815(6) 0.5798(5) 0.9726(2) 0.0769(13) Uani 1 1 d . . . . .
C01Y C -0.0423(4) 0.6179(5) 0.7091(3) 0.0824(16) Uani 1 1 d . . . . .
C01Z C 0.1081(6) 0.6612(5) 0.5901(3) 0.0809(15) Uani 1 1 d . . . . .
C020 C 0.0525(5) 0.5054(4) 0.8917(3) 0.0831(15) Uani 1 1 d . . . . .
C021 C -0.0567(4) 0.5320(4) 0.7619(4) 0.0818(15) Uani 1 1 d . . . . .
C022 C 0.1487(6) 0.5858(5) 0.9561(3) 0.0844(16) Uani 1 1 d . . . . .
Br Br 0.99409(5) 0.04536(4) 0.72242(4) 0.0798(2) Uani 0.9927(8) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 C004 C007 120.1(3) . . ?
C006 C004 C00A 118.6(3) . . ?
C00A C004 C007 121.2(3) . . ?
C004 C006 H006 119.5 . . ?
C00B C006 C004 121.1(3) . . ?
C00B C006 H006 119.5 . . ?
C00C C007 C004 122.0(3) . . ?
N00L C007 C004 121.6(3) . . ?
N00L C007 C00C 116.4(3) . . ?
C00B C008 Br 118.5(3) . . ?
C00F C008 C00B 121.8(3) . . ?
C00F C008 Br 119.7(3) . . ?
C00C C009 C00I 102.6(3) . . ?
C00C C009 C00P 110.4(3) . . ?
C00D C009 C00C 109.4(3) . . ?
C00D C009 C00I 103.6(3) . . ?
C00D C009 C00P 113.2(3) . . ?
C00P C009 C00I 116.9(3) . . ?
C004 C00A H00A 119.9 . . ?
C00F C00A C004 120.2(3) . . ?
C00F C00A H00A 119.9 . . ?
C006 C00B H00B 120.7 . . ?
C008 C00B C006 118.5(3) . . ?
C008 C00B H00B 120.7 . . ?
C007 C00C C009 106.8(3) . . ?
C007 C00C H00C 110.4 . . ?
C007 C00C H00D 110.4 . . ?
C009 C00C H00C 110.4 . . ?
C009 C00C H00D 110.4 . . ?
H00C C00C H00D 108.6 . . ?
C00K C00D C009 111.0(3) . . ?
C00O C00D C009 125.0(4) . . ?
C00O C00D C00K 119.6(3) . . ?
C00H C00E C00P 109.7(3) . . ?
C00S C00E C00H 118.9(4) . . ?
C00S C00E C00P 125.7(3) . . ?
C008 C00F C00A 119.8(3) . . ?
C008 C00F H00F 120.1 . . ?
C00A C00F H00F 120.1 . . ?
C00Q C00G C00O 120.3(4) . . ?
C00Q C00G C011 120.1(4) . . ?
C011 C00G C00O 107.4(4) . . ?
C018 C00H C00E 120.7(4) . . ?
C018 C00H C01F 120.3(4) . . ?
C01F C00H C00E 108.5(3) . . ?
N00L C00I C009 104.3(3) . . ?
N00L C00I C00M 106.9(3) . . ?
N00L C00I C01B 110.5(3) . . ?
C00M C00I C009 103.1(3) . . ?
C00M C00I C01B 113.0(3) . . ?
C01B C00I C009 118.1(3) . . ?
C00W C00J C014 119.3(4) . . ?
C00W C00J C015 120.3(5) . . ?
C015 C00J C014 108.6(4) . . ?
C00M C00K C00D 109.3(3) . . ?
C00Y C00K C00D 120.5(4) . . ?
C00Y C00K C00M 121.4(4) . . ?
C007 N00L C00I 109.7(3) . . ?
C00K C00M C00I 111.3(3) . . ?
C012 C00M C00I 125.3(4) . . ?
C012 C00M C00K 119.0(4) . . ?
C00W C00N C00Y 108.2(4) . . ?
C00X C00N C00W 121.0(4) . . ?
C00X C00N C00Y 118.8(4) . . ?
C00D C00O C00G 120.1(3) . . ?
C00D C00O C00U 120.5(4) . . ?
C00U C00O C00G 106.9(4) . . ?
C009 C00P H00P 107.7 . . ?
C00E C00P C009 117.1(3) . . ?
C00E C00P H00P 107.7 . . ?
C00E C00P C00Q 100.3(3) . . ?
C00Q C00P C009 115.8(3) . . ?
C00Q C00P H00P 107.7 . . ?
C00G C00Q C00P 122.1(4) . . ?
C00G C00Q C01F 120.2(4) . . ?
C01F C00Q C00P 110.0(4) . . ?
C016 C00R C00W 107.5(4) . . ?
C019 C00R C00W 119.5(4) . . ?
C019 C00R C016 120.6(5) . . ?
C00E C00S C013 120.6(4) . . ?
C00E C00S C01B 123.4(3) . . ?
C013 C00S C01B 110.9(4) . . ?
C00Z C00T C010 118.4(4) . . ?
C00Z C00T C01Q 119.5(5) . . ?
C01Q C00T C010 110.3(4) . . ?
C016 C00U C00O 119.9(4) . . ?
C016 C00U C01G 121.2(4) . . ?
C01G C00U C00O 108.2(4) . . ?
C015 C00V C019 120.9(4) . . ?
C015 C00V C01A 118.8(4) . . ?
C019 C00V C01A 108.5(4) . . ?
C00J C00W C00N 119.6(5) . . ?
C00J C00W C00R 119.9(4) . . ?
C00N C00W C00R 107.8(4) . . ?
C00N C00X C012 121.1(4) . . ?
C00N C00X C01T 119.7(4) . . ?
C012 C00X C01T 107.7(4) . . ?
C00K C00Y C00N 119.3(4) . . ?
C00K C00Y C016 120.5(4) . . ?
C016 C00Y C00N 107.3(4) . . ?
C00T C00Z C015 121.3(5) . . ?
C00T C00Z C017 119.2(4) . . ?
C015 C00Z C017 107.5(4) . . ?
C01A C010 C00T 119.7(4) . . ?
C01A C010 C01I 122.5(5) . . ?
C01I C010 C00T 105.4(5) . . ?
C01G C011 C00G 108.5(4) . . ?
C01H C011 C00G 120.9(5) . . ?
C01H C011 C01G 119.6(4) . . ?
C00M C012 C00X 120.3(4) . . ?
C00M C012 C01C 118.4(4) . . ?
C00X C012 C01C 109.8(4) . . ?
C00S C013 C01M 106.9(4) . . ?
C01D C013 C00S 121.9(4) . . ?
C01D C013 C01M 121.2(4) . . ?
C00J C014 C017 108.0(4) . . ?
C01T C014 C00J 121.3(4) . . ?
C01T C014 C017 118.8(5) . . ?
C00J C015 C00Z 108.3(4) . . ?
C00V C015 C00J 119.1(4) . . ?
C00V C015 C00Z 120.6(4) . . ?
C00U C016 C00R 119.0(4) . . ?
C00U C016 C00Y 118.9(4) . . ?
C00Y C016 C00R 109.1(4) . . ?
C014 C017 C00Z 107.6(4) . . ?
C01N C017 C00Z 119.3(4) . . ?
C01N C017 C014 120.9(5) . . ?
C00H C018 C01D 119.4(4) . . ?
C00H C018 C01P 119.9(5) . . ?
C01P C018 C01D 108.3(4) . . ?
C00R C019 C00V 120.3(5) . . ?
C00R C019 C01O 120.3(4) . . ?
C00V C019 C01O 107.8(4) . . ?
C00V C01A C01S 106.8(4) . . ?
C010 C01A C00V 121.3(5) . . ?
C010 C01A C01S 119.6(5) . . ?
C00I C01B H01B 108.1 . . ?
C00S C01B C00I 116.9(3) . . ?
C00S C01B H01B 108.1 . . ?
C00S C01B C01E 99.8(3) . . ?
C01E C01B C00I 115.4(4) . . ?
C01E C01B H01B 108.1 . . ?
C012 C01C C01X 107.0(4) . . ?
C01E C01C C012 121.9(4) . . ?
C01E C01C C01X 118.7(5) . . ?
C013 C01D C018 118.4(4) . . ?
C013 C01D C021 119.7(5) . . ?
C018 C01D C021 108.8(5) . . ?
C01C C01E C01B 122.9(4) . . ?
C01C C01E C01M 120.2(4) . . ?
C01M C01E C01B 109.5(4) . . ?
C00Q C01F C00H 108.6(4) . . ?
C01W C01F C00H 120.4(4) . . ?
C01W C01F C00Q 120.7(4) . . ?
C00U C01G C011 108.9(4) . . ?
C01O C01G C00U 120.0(5) . . ?
C01O C01G C011 119.6(5) . . ?
C011 C01H C01K 121.4(5) . . ?
C011 C01H C01W 118.4(4) . . ?
C01K C01H C01W 107.4(5) . . ?
C01L C01I C010 118.3(6) . . ?
C01V C01I C010 110.3(5) . . ?
C01V C01I C01L 119.4(5) . . ?
S002 C01J S003 178.8(3) . . ?
C01H C01K C01L 107.4(5) . . ?
C01S C01K C01H 118.3(5) . . ?
C01S C01K C01L 122.3(5) . . ?
C01I C01L C01K 118.4(5) . . ?
C01Z C01L C01I 119.5(6) . . ?
C01Z C01L C01K 109.7(5) . . ?
C01E C01M C013 109.7(4) . . ?
C01E C01M C020 121.5(5) . . ?
C020 C01M C013 118.3(5) . . ?
C017 C01N C01R 120.9(5) . . ?
C017 C01N C022 118.9(5) . . ?
C01R C01N C022 107.2(5) . . ?
C01G C01O C019 118.9(5) . . ?
C01G C01O C01S 120.0(5) . . ?
C01S C01O C019 108.8(4) . . ?
C018 C01P C01Y 108.4(5) . . ?
C01Z C01P C018 120.0(4) . . ?
C01Z C01P C01Y 119.3(5) . . ?
C00T C01Q C01V 105.7(5) . . ?
C01R C01Q C00T 121.7(5) . . ?
C01R C01Q C01V 120.4(5) . . ?
C01N C01R C01U 108.4(5) . . ?
C01Q C01R C01N 119.3(5) . . ?
C01Q C01R C01U 120.7(5) . . ?
C01K C01S C01A 118.9(5) . . ?
C01K C01S C01O 121.1(5) . . ?
C01O C01S C01A 108.1(4) . . ?
C014 C01T C00X 119.1(5) . . ?
C014 C01T C01X 121.8(5) . . ?
C01X C01T C00X 107.6(4) . . ?
C020 C01U C01R 108.0(5) . . ?
C021 C01U C01R 119.1(6) . . ?
C021 C01U C020 120.3(5) . . ?
C01I C01V C01Q 108.3(4) . . ?
C01Y C01V C01I 121.2(5) . . ?
C01Y C01V C01Q 118.7(6) . . ?
C01F C01W C01H 119.6(4) . . ?
C01F C01W C01Z 119.3(5) . . ?
C01H C01W C01Z 108.3(4) . . ?
C01T C01X C01C 107.9(4) . . ?
C022 C01X C01C 121.7(5) . . ?
C022 C01X C01T 118.9(5) . . ?
C01V C01Y C01P 120.0(6) . . ?
C01V C01Y C021 120.5(5) . . ?
C021 C01Y C01P 106.9(4) . . ?
C01L C01Z C01W 107.3(5) . . ?
C01P C01Z C01L 120.6(5) . . ?
C01P C01Z C01W 120.0(5) . . ?
C01M C020 C01U 120.4(5) . . ?
C01M C020 C022 118.5(5) . . ?
C01U C020 C022 108.3(5) . . ?
C01D C021 C01Y 107.7(5) . . ?
C01U C021 C01D 120.0(5) . . ?
C01U C021 C01Y 120.5(5) . . ?
C01X C022 C01N 120.7(5) . . ?
C01X C022 C020 119.2(5) . . ?
C020 C022 C01N 108.0(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
S002 C01J 1.520(5) . ?
S003 C01J 1.529(5) . ?
C004 C006 1.388(5) . ?
C004 C007 1.467(4) . ?
C004 C00A 1.398(4) . ?
C006 H006 0.9300 . ?
C006 C00B 1.387(5) . ?
C007 C00C 1.415(5) . ?
C007 N00L 1.324(5) . ?
C008 C00B 1.373(5) . ?
C008 C00F 1.365(6) . ?
C008 Br 1.896(3) . ?
C009 C00C 1.538(4) . ?
C009 C00D 1.493(5) . ?
C009 C00I 1.622(5) . ?
C009 C00P 1.564(5) . ?
C00A H00A 0.9300 . ?
C00A C00F 1.379(5) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00D C00K 1.432(6) . ?
C00D C00O 1.350(6) . ?
C00E C00H 1.448(5) . ?
C00E C00P 1.502(5) . ?
C00E C00S 1.358(6) . ?
C00F H00F 0.9300 . ?
C00G C00O 1.461(6) . ?
C00G C00Q 1.372(6) . ?
C00G C011 1.438(6) . ?
C00H C018 1.407(6) . ?
C00H C01F 1.421(6) . ?
C00I N00L 1.505(5) . ?
C00I C00M 1.508(5) . ?
C00I C01B 1.567(6) . ?
C00J C00W 1.399(6) . ?
C00J C014 1.437(7) . ?
C00J C015 1.435(6) . ?
C00K C00M 1.408(6) . ?
C00K C00Y 1.387(5) . ?
C00M C012 1.394(6) . ?
C00N C00W 1.439(6) . ?
C00N C00X 1.379(7) . ?
C00N C00Y 1.447(6) . ?
C00O C00U 1.461(6) . ?
C00P H00P 0.9800 . ?
C00P C00Q 1.540(6) . ?
C00Q C01F 1.420(6) . ?
C00R C00W 1.439(7) . ?
C00R C016 1.438(6) . ?
C00R C019 1.382(7) . ?
C00S C013 1.428(6) . ?
C00S C01B 1.516(6) . ?
C00T C00Z 1.389(6) . ?
C00T C010 1.466(7) . ?
C00T C01Q 1.439(7) . ?
C00U C016 1.388(7) . ?
C00U C01G 1.416(7) . ?
C00V C015 1.383(7) . ?
C00V C019 1.436(6) . ?
C00V C01A 1.450(7) . ?
C00X C012 1.416(6) . ?
C00X C01T 1.456(7) . ?
C00Y C016 1.424(7) . ?
C00Z C015 1.438(6) . ?
C00Z C017 1.464(7) . ?
C010 C01A 1.384(7) . ?
C010 C01I 1.449(7) . ?
C011 C01G 1.430(7) . ?
C011 C01H 1.394(7) . ?
C012 C01C 1.431(7) . ?
C013 C01D 1.386(7) . ?
C013 C01M 1.441(7) . ?
C014 C017 1.441(6) . ?
C014 C01T 1.385(7) . ?
C017 C01N 1.388(7) . ?
C018 C01D 1.436(7) . ?
C018 C01P 1.434(7) . ?
C019 C01O 1.438(7) . ?
C01A C01S 1.460(7) . ?
C01B H01B 0.9800 . ?
C01B C01E 1.532(6) . ?
C01C C01E 1.373(7) . ?
C01C C01X 1.457(7) . ?
C01D C021 1.445(7) . ?
C01E C01M 1.411(7) . ?
C01F C01W 1.397(6) . ?
C01G C01O 1.414(7) . ?
C01H C01K 1.447(7) . ?
C01H C01W 1.457(8) . ?
C01I C01L 1.440(7) . ?
C01I C01V 1.414(8) . ?
C01K C01L 1.453(8) . ?
C01K C01S 1.395(8) . ?
C01L C01Z 1.418(7) . ?
C01M C020 1.417(7) . ?
C01N C01R 1.431(8) . ?
C01N C022 1.467(8) . ?
C01O C01S 1.426(8) . ?
C01P C01Y 1.466(7) . ?
C01P C01Z 1.391(8) . ?
C01Q C01R 1.363(8) . ?
C01Q C01V 1.485(8) . ?
C01R C01U 1.453(7) . ?
C01T C01X 1.440(7) . ?
C01U C020 1.434(8) . ?
C01U C021 1.385(8) . ?
C01V C01Y 1.369(7) . ?
C01W C01Z 1.459(7) . ?
C01X C022 1.377(8) . ?
C01Y C021 1.459(8) . ?
C020 C022 1.435(8) . ?
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
C004 C006 C00B C008 -1.3(5) . . . . ?
C004 C007 C00C C009 -172.9(3) . . . . ?
C004 C007 N00L C00I 174.3(3) . . . . ?
C004 C00A C00F C008 -1.4(6) . . . . ?
C006 C004 C007 C00C 156.0(3) . . . . ?
C006 C004 C007 N00L -22.6(5) . . . . ?
C006 C004 C00A C00F -0.1(5) . . . . ?
C007 C004 C006 C00B -174.3(3) . . . . ?
C007 C004 C00A C00F 175.6(3) . . . . ?
C009 C00D C00K C00M -13.4(4) . . . . ?
C009 C00D C00K C00Y -161.2(3) . . . . ?
C009 C00D C00O C00G 17.9(5) . . . . ?
C009 C00D C00O C00U 154.7(3) . . . . ?
C009 C00I N00L C007 1.0(4) . . . . ?
C009 C00I C00M C00K -7.8(4) . . . . ?
C009 C00I C00M C012 148.0(3) . . . . ?
C009 C00I C01B C00S -11.0(5) . . . . ?
C009 C00I C01B C01E -128.0(3) . . . . ?
C009 C00P C00Q C00G 6.6(5) . . . . ?
C009 C00P C00Q C01F -142.8(3) . . . . ?
C00A C004 C006 C00B 1.4(5) . . . . ?
C00A C004 C007 C00C -19.7(5) . . . . ?
C00A C004 C007 N00L 161.7(4) . . . . ?
C00B C008 C00F C00A 1.5(6) . . . . ?
C00C C007 N00L C00I -4.3(5) . . . . ?
C00C C009 C00D C00K -100.9(3) . . . . ?
C00C C009 C00D C00O 102.7(4) . . . . ?
C00C C009 C00I N00L 2.1(4) . . . . ?
C00C C009 C00I C00M 113.7(3) . . . . ?
C00C C009 C00I C01B -120.9(3) . . . . ?
C00C C009 C00P C00E 127.0(3) . . . . ?
C00C C009 C00P C00Q -114.9(3) . . . . ?
C00D C009 C00C C007 105.1(3) . . . . ?
C00D C009 C00I N00L -111.7(3) . . . . ?
C00D C009 C00I C00M -0.1(3) . . . . ?
C00D C009 C00I C01B 125.3(3) . . . . ?
C00D C009 C00P C00E -110.0(3) . . . . ?
C00D C009 C00P C00Q 8.1(4) . . . . ?
C00D C00K C00M C00I 13.3(4) . . . . ?
C00D C00K C00M C012 -144.3(3) . . . . ?
C00D C00K C00Y C00N 140.4(4) . . . . ?
C00D C00K C00Y C016 3.6(5) . . . . ?
C00D C00O C00U C016 2.8(5) . . . . ?
C00D C00O C00U C01G -142.0(4) . . . . ?
C00E C00H C018 C01D 1.8(5) . . . . ?
C00E C00H C018 C01P 139.4(4) . . . . ?
C00E C00H C01F C00Q 1.2(4) . . . . ?
C00E C00H C01F C01W -144.2(3) . . . . ?
C00E C00P C00Q C00G 133.6(3) . . . . ?
C00E C00P C00Q C01F -15.7(3) . . . . ?
C00E C00S C013 C01D 1.8(5) . . . . ?
C00E C00S C013 C01M -144.0(4) . . . . ?
C00E C00S C01B C00I 12.7(5) . . . . ?
C00E C00S C01B C01E 137.8(4) . . . . ?
C00F C008 C00B C006 -0.2(5) . . . . ?
C00G C00O C00U C016 144.6(3) . . . . ?
C00G C00O C00U C01G -0.3(4) . . . . ?
C00G C00Q C01F C00H -140.4(3) . . . . ?
C00G C00Q C01F C01W 4.9(5) . . . . ?
C00G C011 C01G C00U -0.8(4) . . . . ?
C00G C011 C01G C01O -144.2(4) . . . . ?
C00G C011 C01H C01K 138.1(4) . . . . ?
C00G C011 C01H C01W 1.5(5) . . . . ?
C00H C00E C00P C009 142.5(3) . . . . ?
C00H C00E C00P C00Q 16.3(3) . . . . ?
C00H C00E C00S C013 0.2(5) . . . . ?
C00H C00E C00S C01B -152.3(3) . . . . ?
C00H C018 C01D C013 0.1(5) . . . . ?
C00H C018 C01D C021 141.2(4) . . . . ?
C00H C018 C01P C01Y -141.0(4) . . . . ?
C00H C018 C01P C01Z 1.0(5) . . . . ?
C00H C01F C01W C01H 137.2(4) . . . . ?
C00H C01F C01W C01Z 0.2(5) . . . . ?
C00I C009 C00C C007 -4.4(3) . . . . ?
C00I C009 C00D C00K 7.9(3) . . . . ?
C00I C009 C00D C00O -148.5(3) . . . . ?
C00I C009 C00P C00E 10.3(4) . . . . ?
C00I C009 C00P C00Q 128.4(3) . . . . ?
C00I C00M C012 C00X -155.1(3) . . . . ?
C00I C00M C012 C01C -15.6(5) . . . . ?
C00I C01B C01E C01C -7.1(5) . . . . ?
C00I C01B C01E C01M 142.8(3) . . . . ?
C00J C014 C017 C00Z 1.0(4) . . . . ?
C00J C014 C017 C01N 143.1(4) . . . . ?
C00J C014 C01T C00X 1.2(6) . . . . ?
C00J C014 C01T C01X -137.7(4) . . . . ?
C00K C00D C00O C00G -136.7(3) . . . . ?
C00K C00D C00O C00U 0.1(5) . . . . ?
C00K C00M C012 C00X -0.9(5) . . . . ?
C00K C00M C012 C01C 138.6(4) . . . . ?
C00K C00Y C016 C00R 140.3(4) . . . . ?
C00K C00Y C016 C00U -0.6(5) . . . . ?
N00L C007 C00C C009 5.8(4) . . . . ?
N00L C00I C00M C00K 101.8(3) . . . . ?
N00L C00I C00M C012 -102.4(4) . . . . ?
N00L C00I C01B C00S -130.9(3) . . . . ?
N00L C00I C01B C01E 112.2(4) . . . . ?
C00M C00I N00L C007 -107.8(4) . . . . ?
C00M C00I C01B C00S 109.3(4) . . . . ?
C00M C00I C01B C01E -7.6(4) . . . . ?
C00M C00K C00Y C00N -3.6(5) . . . . ?
C00M C00K C00Y C016 -140.3(4) . . . . ?
C00M C012 C01C C01E -1.5(6) . . . . ?
C00M C012 C01C C01X -142.9(3) . . . . ?
C00N C00X C012 C00M -0.9(6) . . . . ?
C00N C00X C012 C01C -143.6(4) . . . . ?
C00N C00X C01T C014 -0.3(5) . . . . ?
C00N C00X C01T C01X 143.9(4) . . . . ?
C00N C00Y C016 C00R -0.9(4) . . . . ?
C00N C00Y C016 C00U -141.9(3) . . . . ?
C00O C00D C00K C00M 144.5(3) . . . . ?
C00O C00D C00K C00Y -3.3(5) . . . . ?
C00O C00G C00Q C00P -11.1(5) . . . . ?
C00O C00G C00Q C01F 135.2(4) . . . . ?
C00O C00G C011 C01G 0.7(4) . . . . ?
C00O C00G C011 C01H -143.2(4) . . . . ?
C00O C00U C016 C00R -139.7(4) . . . . ?
C00O C00U C016 C00Y -2.5(5) . . . . ?
C00O C00U C01G C011 0.7(4) . . . . ?
C00O C00U C01G C01O 143.9(4) . . . . ?
C00P C009 C00C C007 -129.7(3) . . . . ?
C00P C009 C00D C00K 135.6(3) . . . . ?
C00P C009 C00D C00O -20.9(5) . . . . ?
C00P C009 C00I N00L 123.0(3) . . . . ?
C00P C009 C00I C00M -125.4(3) . . . . ?
C00P C009 C00I C01B 0.0(4) . . . . ?
C00P C00E C00H C018 -156.9(3) . . . . ?
C00P C00E C00H C01F -11.9(4) . . . . ?
C00P C00E C00S C013 150.8(3) . . . . ?
C00P C00E C00S C01B -1.7(6) . . . . ?
C00P C00Q C01F C00H 9.6(4) . . . . ?
C00P C00Q C01F C01W 154.9(3) . . . . ?
C00Q C00G C00O C00D -0.7(5) . . . . ?
C00Q C00G C00O C00U -142.6(3) . . . . ?
C00Q C00G C011 C01G 143.1(3) . . . . ?
C00Q C00G C011 C01H -0.7(5) . . . . ?
C00Q C01F C01W C01H -4.0(5) . . . . ?
C00Q C01F C01W C01Z -141.0(4) . . . . ?
C00R C019 C01O C01G 1.0(6) . . . . ?
C00R C019 C01O C01S 143.3(4) . . . . ?
C00S C00E C00H C018 -2.0(5) . . . . ?
C00S C00E C00H C01F 143.0(3) . . . . ?
C00S C00E C00P C009 -10.3(5) . . . . ?
C00S C00E C00P C00Q -136.5(4) . . . . ?
C00S C013 C01D C018 -1.9(5) . . . . ?
C00S C013 C01D C021 -138.7(4) . . . . ?
C00S C013 C01M C01E -0.2(4) . . . . ?
C00S C013 C01M C020 145.3(4) . . . . ?
C00S C01B C01E C01C -133.3(4) . . . . ?
C00S C01B C01E C01M 16.6(4) . . . . ?
C00T C00Z C015 C00J -141.9(4) . . . . ?
C00T C00Z C015 C00V 0.4(6) . . . . ?
C00T C00Z C017 C014 142.3(3) . . . . ?
C00T C00Z C017 C01N -0.5(5) . . . . ?
C00T C010 C01A C00V 0.3(6) . . . . ?
C00T C010 C01A C01S 137.6(4) . . . . ?
C00T C010 C01I C01L -143.3(4) . . . . ?
C00T C010 C01I C01V -0.7(4) . . . . ?
C00T C01Q C01R C01N 1.8(6) . . . . ?
C00T C01Q C01R C01U -137.3(4) . . . . ?
C00T C01Q C01V C01I 0.4(5) . . . . ?
C00T C01Q C01V C01Y 143.7(4) . . . . ?
C00U C01G C01O C019 -0.4(6) . . . . ?
C00U C01G C01O C01S -138.4(4) . . . . ?
C00V C019 C01O C01G -142.3(4) . . . . ?
C00V C019 C01O C01S 0.0(4) . . . . ?
C00V C01A C01S C01K 143.2(4) . . . . ?
C00V C01A C01S C01O 0.1(4) . . . . ?
C00W C00J C014 C017 -143.9(4) . . . . ?
C00W C00J C014 C01T -1.6(6) . . . . ?
C00W C00J C015 C00V 0.1(6) . . . . ?
C00W C00J C015 C00Z 142.9(4) . . . . ?
C00W C00N C00X C012 138.7(4) . . . . ?
C00W C00N C00X C01T -0.2(5) . . . . ?
C00W C00N C00Y C00K -141.3(4) . . . . ?
C00W C00N C00Y C016 0.5(4) . . . . ?
C00W C00R C016 C00U 141.9(4) . . . . ?
C00W C00R C016 C00Y 1.0(4) . . . . ?
C00W C00R C019 C00V 0.5(5) . . . . ?
C00W C00R C019 C01O -138.3(4) . . . . ?
C00X C00N C00W C00J -0.2(5) . . . . ?
C00X C00N C00W C00R -141.9(4) . . . . ?
C00X C00N C00Y C00K 1.7(5) . . . . ?
C00X C00N C00Y C016 143.5(4) . . . . ?
C00X C012 C01C C01E 142.0(4) . . . . ?
C00X C012 C01C C01X 0.6(4) . . . . ?
C00X C01T C01X C01C 0.2(4) . . . . ?
C00X C01T C01X C022 -143.7(4) . . . . ?
C00Y C00K C00M C00I 160.8(3) . . . . ?
C00Y C00K C00M C012 3.2(5) . . . . ?
C00Y C00N C00W C00J 141.8(4) . . . . ?
C00Y C00N C00W C00R 0.0(4) . . . . ?
C00Y C00N C00X C012 0.5(5) . . . . ?
C00Y C00N C00X C01T -138.3(4) . . . . ?
C00Z C00T C010 C01A 1.0(6) . . . . ?
C00Z C00T C010 C01I 143.9(4) . . . . ?
C00Z C00T C01Q C01R -1.0(6) . . . . ?
C00Z C00T C01Q C01V -143.3(4) . . . . ?
C00Z C017 C01N C01R 1.4(6) . . . . ?
C00Z C017 C01N C022 137.8(4) . . . . ?
C010 C00T C00Z C015 -1.3(6) . . . . ?
C010 C00T C00Z C017 -139.2(4) . . . . ?
C010 C00T C01Q C01R 141.5(4) . . . . ?
C010 C00T C01Q C01V -0.8(4) . . . . ?
C010 C01A C01S C01K 0.4(6) . . . . ?
C010 C01A C01S C01O -142.7(4) . . . . ?
C010 C01I C01L C01K 0.7(6) . . . . ?
C010 C01I C01L C01Z 138.8(5) . . . . ?
C010 C01I C01V C01Q 0.2(5) . . . . ?
C010 C01I C01V C01Y -142.1(4) . . . . ?
C011 C00G C00O C00D 141.7(3) . . . . ?
C011 C00G C00O C00U -0.2(4) . . . . ?
C011 C00G C00Q C00P -148.8(3) . . . . ?
C011 C00G C00Q C01F -2.5(5) . . . . ?
C011 C01G C01O C019 138.9(4) . . . . ?
C011 C01G C01O C01S 1.0(6) . . . . ?
C011 C01H C01K C01L -141.3(4) . . . . ?
C011 C01H C01K C01S 2.3(6) . . . . ?
C011 C01H C01W C01F 0.9(5) . . . . ?
C011 C01H C01W C01Z 142.1(4) . . . . ?
C012 C00X C01T C014 -144.1(4) . . . . ?
C012 C00X C01T C01X 0.1(4) . . . . ?
C012 C01C C01E C01B 12.5(6) . . . . ?
C012 C01C C01E C01M -134.3(4) . . . . ?
C012 C01C C01X C01T -0.5(4) . . . . ?
C012 C01C C01X C022 142.2(4) . . . . ?
C013 C00S C01B C00I -142.1(3) . . . . ?
C013 C00S C01B C01E -17.0(4) . . . . ?
C013 C01D C021 C01U -2.2(6) . . . . ?
C013 C01D C021 C01Y 141.0(4) . . . . ?
C013 C01M C020 C01U -0.8(6) . . . . ?
C013 C01M C020 C022 -137.9(4) . . . . ?
C014 C00J C00W C00N 1.0(5) . . . . ?
C014 C00J C00W C00R 138.2(4) . . . . ?
C014 C00J C015 C00V -142.5(4) . . . . ?
C014 C00J C015 C00Z 0.3(4) . . . . ?
C014 C017 C01N C01R -136.4(4) . . . . ?
C014 C017 C01N C022 0.0(6) . . . . ?
C014 C01T C01X C01C 143.2(4) . . . . ?
C014 C01T C01X C022 -0.7(5) . . . . ?
C015 C00J C00W C00N -137.7(4) . . . . ?
C015 C00J C00W C00R -0.5(5) . . . . ?
C015 C00J C014 C017 -0.8(4) . . . . ?
C015 C00J C014 C01T 141.5(4) . . . . ?
C015 C00V C019 C00R -1.0(6) . . . . ?
C015 C00V C019 C01O 142.3(4) . . . . ?
C015 C00V C01A C010 -1.3(6) . . . . ?
C015 C00V C01A C01S -143.3(4) . . . . ?
C015 C00Z C017 C014 -0.8(4) . . . . ?
C015 C00Z C017 C01N -143.6(4) . . . . ?
C016 C00R C00W C00J -142.2(4) . . . . ?
C016 C00R C00W C00N -0.6(4) . . . . ?
C016 C00R C019 C00V 138.0(4) . . . . ?
C016 C00R C019 C01O -0.8(6) . . . . ?
C016 C00U C01G C011 -143.6(4) . . . . ?
C016 C00U C01G C01O -0.4(6) . . . . ?
C017 C00Z C015 C00J 0.3(4) . . . . ?
C017 C00Z C015 C00V 142.5(4) . . . . ?
C017 C014 C01T C00X 139.6(4) . . . . ?
C017 C014 C01T C01X 0.6(5) . . . . ?
C017 C01N C01R C01Q -2.1(6) . . . . ?
C017 C01N C01R C01U 141.6(4) . . . . ?
C017 C01N C022 C01X 0.0(6) . . . . ?
C017 C01N C022 C020 -142.2(4) . . . . ?
C018 C00H C01F C00Q 146.4(3) . . . . ?
C018 C00H C01F C01W 1.0(5) . . . . ?
C018 C01D C021 C01U -142.7(4) . . . . ?
C018 C01D C021 C01Y 0.4(4) . . . . ?
C018 C01P C01Y C01V 141.6(4) . . . . ?
C018 C01P C01Y C021 -0.5(4) . . . . ?
C018 C01P C01Z C01L -137.5(4) . . . . ?
C018 C01P C01Z C01W 0.2(6) . . . . ?
C019 C00R C00W C00J 0.2(5) . . . . ?
C019 C00R C00W C00N 141.8(3) . . . . ?
C019 C00R C016 C00U 0.0(5) . . . . ?
C019 C00R C016 C00Y -141.0(4) . . . . ?
C019 C00V C015 C00J 0.7(6) . . . . ?
C019 C00V C015 C00Z -137.6(4) . . . . ?
C019 C00V C01A C010 141.9(4) . . . . ?
C019 C00V C01A C01S -0.1(4) . . . . ?
C019 C01O C01S C01A 0.0(4) . . . . ?
C019 C01O C01S C01K -142.2(4) . . . . ?
C01A C00V C015 C00J 139.2(4) . . . . ?
C01A C00V C015 C00Z 0.9(5) . . . . ?
C01A C00V C019 C00R -143.2(4) . . . . ?
C01A C00V C019 C01O 0.1(4) . . . . ?
C01A C010 C01I C01L -1.8(6) . . . . ?
C01A C010 C01I C01V 140.9(4) . . . . ?
C01B C00I N00L C007 128.8(4) . . . . ?
C01B C00I C00M C00K -136.4(3) . . . . ?
C01B C00I C00M C012 19.4(5) . . . . ?
C01B C00S C013 C01D 157.4(3) . . . . ?
C01B C00S C013 C01M 11.6(4) . . . . ?
C01B C01E C01M C013 -11.0(4) . . . . ?
C01B C01E C01M C020 -155.2(4) . . . . ?
C01C C01E C01M C013 139.8(4) . . . . ?
C01C C01E C01M C020 -4.3(6) . . . . ?
C01C C01X C022 C01N -138.4(4) . . . . ?
C01C C01X C022 C020 -0.3(6) . . . . ?
C01D C013 C01M C01E -146.3(4) . . . . ?
C01D C013 C01M C020 -0.8(5) . . . . ?
C01D C018 C01P C01Y 0.7(4) . . . . ?
C01D C018 C01P C01Z 142.7(4) . . . . ?
C01E C01C C01X C01T -143.4(4) . . . . ?
C01E C01C C01X C022 -0.7(6) . . . . ?
C01E C01M C020 C01U 140.4(4) . . . . ?
C01E C01M C020 C022 3.3(6) . . . . ?
C01F C00H C018 C01D -139.1(4) . . . . ?
C01F C00H C018 C01P -1.6(5) . . . . ?
C01F C01W C01Z C01L 141.9(4) . . . . ?
C01F C01W C01Z C01P -0.8(6) . . . . ?
C01G C00U C016 C00R 0.6(5) . . . . ?
C01G C00U C016 C00Y 137.8(4) . . . . ?
C01G C011 C01H C01K -1.8(6) . . . . ?
C01G C011 C01H C01W -138.5(4) . . . . ?
C01G C01O C01S C01A 141.7(4) . . . . ?
C01G C01O C01S C01K -0.4(6) . . . . ?
C01H C011 C01G C00U 143.5(4) . . . . ?
C01H C011 C01G C01O 0.1(6) . . . . ?
C01H C01K C01L C01I 142.8(4) . . . . ?
C01H C01K C01L C01Z 0.9(5) . . . . ?
C01H C01K C01S C01A -139.4(4) . . . . ?
C01H C01K C01S C01O -1.2(6) . . . . ?
C01H C01W C01Z C01L 0.5(4) . . . . ?
C01H C01W C01Z C01P -142.2(4) . . . . ?
C01I C010 C01A C00V -136.1(4) . . . . ?
C01I C010 C01A C01S 1.2(6) . . . . ?
C01I C01L C01Z C01P 0.2(6) . . . . ?
C01I C01L C01Z C01W -142.3(4) . . . . ?
C01I C01V C01Y C01P 0.4(6) . . . . ?
C01I C01V C01Y C021 137.3(5) . . . . ?
C01K C01H C01W C01F -141.2(4) . . . . ?
C01K C01H C01W C01Z 0.0(4) . . . . ?
C01K C01L C01Z C01P 141.6(4) . . . . ?
C01K C01L C01Z C01W -0.9(5) . . . . ?
C01L C01I C01V C01Q 142.4(4) . . . . ?
C01L C01I C01V C01Y 0.1(6) . . . . ?
C01L C01K C01S C01A -1.5(6) . . . . ?
C01L C01K C01S C01O 136.7(5) . . . . ?
C01M C013 C01D C018 139.1(4) . . . . ?
C01M C013 C01D C021 2.3(6) . . . . ?
C01M C020 C022 C01N 141.9(4) . . . . ?
C01M C020 C022 C01X -1.0(6) . . . . ?
C01N C01R C01U C020 -0.8(4) . . . . ?
C01N C01R C01U C021 -142.8(4) . . . . ?
C01P C018 C01D C013 -141.9(4) . . . . ?
C01P C018 C01D C021 -0.7(4) . . . . ?
C01P C01Y C021 C01D 0.0(4) . . . . ?
C01P C01Y C021 C01U 143.0(4) . . . . ?
C01Q C00T C00Z C015 138.2(4) . . . . ?
C01Q C00T C00Z C017 0.3(5) . . . . ?
C01Q C00T C010 C01A -141.9(4) . . . . ?
C01Q C00T C010 C01I 0.9(4) . . . . ?
C01Q C01R C01U C020 142.3(4) . . . . ?
C01Q C01R C01U C021 0.3(6) . . . . ?
C01Q C01V C01Y C01P -138.1(4) . . . . ?
C01Q C01V C01Y C021 -1.2(6) . . . . ?
C01R C01N C022 C01X 141.7(4) . . . . ?
C01R C01N C022 C020 -0.5(4) . . . . ?
C01R C01Q C01V C01I -142.5(4) . . . . ?
C01R C01Q C01V C01Y 0.8(6) . . . . ?
C01R C01U C020 C01M -140.5(4) . . . . ?
C01R C01U C020 C022 0.4(4) . . . . ?
C01R C01U C021 C01D 137.9(5) . . . . ?
C01R C01U C021 C01Y -0.6(6) . . . . ?
C01S C01K C01L C01I 1.0(6) . . . . ?
C01S C01K C01L C01Z -140.9(4) . . . . ?
C01T C00X C012 C00M 142.2(4) . . . . ?
C01T C00X C012 C01C -0.4(4) . . . . ?
C01T C014 C017 C00Z -142.4(4) . . . . ?
C01T C014 C017 C01N -0.3(6) . . . . ?
C01T C01X C022 C01N 0.4(5) . . . . ?
C01T C01X C022 C020 138.5(4) . . . . ?
C01U C020 C022 C01N 0.1(4) . . . . ?
C01U C020 C022 C01X -142.8(4) . . . . ?
C01V C01I C01L C01K -138.5(4) . . . . ?
C01V C01I C01L C01Z -0.4(6) . . . . ?
C01V C01Q C01R C01N 138.8(4) . . . . ?
C01V C01Q C01R C01U -0.4(6) . . . . ?
C01V C01Y C021 C01D -141.8(4) . . . . ?
C01V C01Y C021 C01U 1.1(6) . . . . ?
C01W C01H C01K C01L -0.5(4) . . . . ?
C01W C01H C01K C01S 143.1(4) . . . . ?
C01X C01C C01E C01B 149.7(4) . . . . ?
C01X C01C C01E C01M 2.9(5) . . . . ?
C01Y C01P C01Z C01L 0.4(6) . . . . ?
C01Y C01P C01Z C01W 138.1(4) . . . . ?
C01Z C01P C01Y C01V -0.7(6) . . . . ?
C01Z C01P C01Y C021 -142.7(4) . . . . ?
C020 C01U C021 C01D 0.6(6) . . . . ?
C020 C01U C021 C01Y -137.9(4) . . . . ?
C021 C01U C020 C01M 0.9(6) . . . . ?
C021 C01U C020 C022 141.9(4) . . . . ?
C022 C01N C01R C01Q -142.8(4) . . . . ?
C022 C01N C01R C01U 0.8(4) . . . . ?
Br C008 C00B C006 179.4(3) . . . . ?
Br C008 C00F C00A -178.1(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 144.4 39.5 '2 ?'
2 0.317 0.660 0.770 24.4 0.0 ?
3 0.683 0.340 0.230 24.4 0.0 ?
