#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:57:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127975.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_7127975
loop_
_publ_author_name
'Xu, Houyang'
'Lin, Meng-Di'
'Yuan, Jun'
'Zhou, Baiyang'
'Mu, Yingxiao'
'Huo, Yanping'
'Zhu, Kelong'
_publ_section_title
;
 Fluorescence emission enhancement of a T-shaped benzimidazole with a
 mechanically-interlocked 'suit'.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3239
_journal_page_last               3242
_journal_paper_doi               10.1039/d0cc07471c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'4(C21.46 H24.81 O6.38), 4(C34 H35 N2 O), 4(B F4), 4(C13.18 H12.66 O3.62)'
_chemical_formula_sum            'C30 H20 B F4 N2 O12'
_chemical_formula_weight         687.29
_chemical_melting_point          245
_chemical_name_common            suitane
_chemical_name_systematic        suitane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.234(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.4345(8)
_cell_length_b                   27.2605(16)
_cell_length_c                   18.4100(11)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      58.630
_cell_measurement_theta_min      2.705
_cell_volume                     7006.9(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III MetalJet'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74132
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.432
_diffrn_reflns_theta_min         2.705
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8445.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.163
_exptl_crystal_description       block
_exptl_crystal_F_000             351
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         15104
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          2.591
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1659P)²+4.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11274
_reflns_number_total             15104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07471c2.cif
_cod_data_source_block           b20100801a0122_0m
_cod_depositor_comments
'Adding full bibliography for 7127974--7127975.cif.'
_cod_database_code               7127975
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O001-C00S \\sim O0-C1AA
 with sigma of 0.02
 O001-C01A \\sim O0-C4CA
 with sigma of 0.02
 O002-C00W \\sim O4-C2BA
 with sigma of 0.02
 O002-C011 \\sim O4-C3
 with sigma of 0.02
 O003-C013 \\sim O3AA-C8
 with sigma of 0.02
 O003-C016 \\sim O3AA-C7
 with sigma of 0.02
 O004-C00X \\sim O1-C2CA
 with sigma of 0.02
 O004-C01E \\sim O1-C01F
 with sigma of 0.02
 O005-C017 \\sim O3-C2
 with sigma of 0.02
 O005-C018 \\sim O3-C1
 with sigma of 0.02
 O006-C01G \\sim O2-C0AA
 with sigma of 0.02
 O006-C01N \\sim O2-C8AA
 with sigma of 0.02
 O00A-C019 \\sim O0AA-C6
 with sigma of 0.02
 O00A-C01O \\sim O0AA-C1BA
 with sigma of 0.02
 O00B-C01K \\sim O00C-C01L
 with sigma of 0.02
 O00B-C01S \\sim O00C-C9AA
 with sigma of 0.02
 C00S-C00X \\sim C1AA-C2CA
 with sigma of 0.02
 C00S-C01H \\sim C1AA-C4AA
 with sigma of 0.02
 C00W-C016 \\sim C2BA-C7
 with sigma of 0.02
 C00X-C01M \\sim C2CA-C5AA
 with sigma of 0.02
 C011-C017 \\sim C3-C2
 with sigma of 0.02
 C013-C019 \\sim C8-C6
 with sigma of 0.02
 C013-C01J \\sim C8-C5BA
 with sigma of 0.02
 C018-C01E \\sim C1-C01F
 with sigma of 0.02
 C019-C01X \\sim C6-C3BA
 with sigma of 0.02
 C01A-C01G \\sim C4CA-C0AA
 with sigma of 0.02
 O01F-C01Z \\sim O01G-C01{
 with sigma of 0.02
 O01F-C025 \\sim O01G-C0
 with sigma of 0.02
 C01H-C01T \\sim C4AA-C6AA
 with sigma of 0.02
 C01J-C01Y \\sim C5BA-C6BA
 with sigma of 0.02
 C01K-C01O \\sim C01L-C1BA
 with sigma of 0.02
 C01M-C01R \\sim C5AA-C7AA
 with sigma of 0.02
 C01N-C01S \\sim C8AA-C9AA
 with sigma of 0.02
 C01R-C01T \\sim C7AA-C6AA
 with sigma of 0.02
 C01T-C025 \\sim C6AA-C0
 with sigma of 0.02
 C01X-C020 \\sim C3BA-C9
 with sigma of 0.02
 C01Y-C020 \\sim C6BA-C9
 with sigma of 0.02
 C020-C02B \\sim C9-C7BA
 with sigma of 0.02
 O022-C029 \\sim O6-C10
 with sigma of 0.02
 O022-C02B \\sim O6-C7BA
 with sigma of 0.02
 O001-C00X \\sim O0-C2CA
 with sigma of 0.04
 O001-C01G \\sim O0-C0AA
 with sigma of 0.04
 O001-C01H \\sim O0-C4AA
 with sigma of 0.04
 O002-C016 \\sim O4-C7
 with sigma of 0.04
 O002-C017 \\sim O4-C2
 with sigma of 0.04
 O003-C00W \\sim O3AA-C2BA
 with sigma of 0.04
 O003-C019 \\sim O3AA-C6
 with sigma of 0.04
 O003-C01J \\sim O3AA-C5BA
 with sigma of 0.04
 O004-C00S \\sim O1-C1AA
 with sigma of 0.04
 O004-C018 \\sim O1-C1
 with sigma of 0.04
 O004-C01M \\sim O1-C5AA
 with sigma of 0.04
 O005-C011 \\sim O3-C3
 with sigma of 0.04
 O005-C01E \\sim O3-C01F
 with sigma of 0.04
 O006-C01A \\sim O2-C4CA
 with sigma of 0.04
 O006-C01S \\sim O2-C9AA
 with sigma of 0.04
 O00A-C013 \\sim O0AA-C8
 with sigma of 0.04
 O00A-C01K \\sim O0AA-C01L
 with sigma of 0.04
 O00A-C01X \\sim O0AA-C3BA
 with sigma of 0.04
 O00B-C01N \\sim O00C-C8AA
 with sigma of 0.04
 O00B-C01O \\sim O00C-C1BA
 with sigma of 0.04
 C00S-C01A \\sim C1AA-C4CA
 with sigma of 0.04
 C00S-C01M \\sim C1AA-C5AA
 with sigma of 0.04
 C00S-C01T \\sim C1AA-C6AA
 with sigma of 0.04
 C00W-C011 \\sim C2BA-C3
 with sigma of 0.04
 C00X-C01E \\sim C2CA-C01F
 with sigma of 0.04
 C00X-C01H \\sim C2CA-C4AA
 with sigma of 0.04
 C00X-C01R \\sim C2CA-C7AA
 with sigma of 0.04
 C013-C016 \\sim C8-C7
 with sigma of 0.04
 C013-C01X \\sim C8-C3BA
 with sigma of 0.04
 C013-C01Y \\sim C8-C6BA
 with sigma of 0.04
 C017-C018 \\sim C2-C1
 with sigma of 0.04
 C019-C01J \\sim C6-C5BA
 with sigma of 0.04
 C019-C01O \\sim C6-C1BA
 with sigma of 0.04
 C019-C020 \\sim C6-C9
 with sigma of 0.04
 O01F-C01T \\sim O01G-C6AA
 with sigma of 0.04
 C01G-C01N \\sim C0AA-C8AA
 with sigma of 0.04
 C01H-C01R \\sim C4AA-C7AA
 with sigma of 0.04
 C01H-C025 \\sim C4AA-C0
 with sigma of 0.04
 C01J-C020 \\sim C5BA-C9
 with sigma of 0.04
 C01K-C01S \\sim C01L-C9AA
 with sigma of 0.04
 C01M-C01T \\sim C5AA-C6AA
 with sigma of 0.04
 C01R-C025 \\sim C7AA-C0
 with sigma of 0.04
 C01X-C01Y \\sim C3BA-C6BA
 with sigma of 0.04
 C01X-C02B \\sim C3BA-C7BA
 with sigma of 0.04
 C01Y-C02B \\sim C6BA-C7BA
 with sigma of 0.04
 C01Z-C025 \\sim C01{-C0
 with sigma of 0.04
 C01Z-C028 \\sim C01{-C4
 with sigma of 0.04
 C020-O022 \\sim C9-O6
 with sigma of 0.04
 C029-C02B \\sim C10-C7BA
 with sigma of 0.04
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(O0)=Sof(C1AA)=Sof(C4CA)=Sof(H4CA)=Sof(H4CB)=
 Sof(C2CA)=Sof(C4AA)=Sof(H4AA)=Sof(O1)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(O2)=
 Sof(C01F)=Sof(H1AA)=Sof(HG)=Sof(C7AA)=Sof(H7AA)=Sof(C0)=Sof(H0)=Sof(C8AA)=
 Sof(H8AA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(O01G)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(O3)=Sof(C01{)=Sof(H01{)=Sof(O00C)=Sof(C2)=Sof(H2)=Sof(C01L)=Sof(H2AA)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C1BA)=Sof(H1BA)=Sof(H1BB)=Sof(O4)=Sof(O0AA)=
 Sof(C2BA)=Sof(H2BA)=Sof(H2BB)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C02I)=
 Sof(H02I)=Sof(C8)=Sof(C3BA)=Sof(H3BA)=Sof(O3AA)=Sof(C5BA)=Sof(H5BA)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C6BA)=Sof(H6BA)=Sof(H6BB)=Sof(C7BA)=Sof(H7BA)=Sof(H7BB)=
 Sof(O6)=1-FVAR(1)
 Sof(O001)=Sof(O002)=Sof(O003)=Sof(O004)=Sof(O005)=Sof(O006)=Sof(O00A)=
 Sof(O00B)=Sof(C00S)=Sof(C00W)=Sof(H00A)=Sof(H00B)=Sof(C00X)=Sof(C011)=
 Sof(H01A)=Sof(H01B)=Sof(C013)=Sof(C016)=Sof(H01C)=Sof(H01D)=Sof(C017)=
 Sof(H017)=Sof(C018)=Sof(H01E)=Sof(H01F)=Sof(C019)=Sof(C01A)=Sof(H01G)=
 Sof(H01H)=Sof(C01E)=Sof(H01I)=Sof(H01J)=Sof(O01F)=Sof(C01G)=Sof(H01K)=
 Sof(H01L)=Sof(C01H)=Sof(H01M)=Sof(C01J)=Sof(H01N)=Sof(C01K)=Sof(H01O)=
 Sof(H01P)=Sof(C01M)=Sof(H01Q)=Sof(C01N)=Sof(H01R)=Sof(H01S)=Sof(C01O)=
 Sof(H01T)=Sof(H01U)=Sof(C01R)=Sof(H01V)=Sof(C01S)=Sof(H01W)=Sof(H01X)=
 Sof(C01T)=Sof(C01X)=Sof(H01Y)=Sof(C01Y)=Sof(H01Z)=Sof(C01Z)=Sof(H01)=Sof(HF)=
 Sof(C020)=Sof(O022)=Sof(C025)=Sof(H02A)=Sof(H02B)=Sof(C028)=Sof(C029)=
 Sof(H029)=Sof(C02A)=Sof(H02C)=Sof(C02B)=Sof(H02D)=FVAR(1)
 Sof(C02E)=Sof(C4A)=Sof(H4A)=1-FVAR(2)
 Sof(C02D)=Sof(H02E)=Sof(C4)=Sof(H4)=FVAR(2)
 Sof(C11)=1-FVAR(3)
 Sof(C026)=FVAR(3)
 Sof(C02H)=1-FVAR(4)
 Sof(C02G)=Sof(H02G)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C011(H01A,H01B), C016(H01C,H01D), C018(H01E,H01F), C01A(H01G,
 H01H), C01E(H01I,H01J), C01G(H01K,H01L), C01K(H01O,H01P), C01N(H01R,H01S),
 C01O(H01T,H01U), C01S(H01W,H01X), C01Z(H01,HF), C025(H02A,H02B), C0AA(H0AA,
 H0AB), C4CA(H4CA,H4CB), C01F(H1AA,HG), C1(H1A,H1B), C9AA(H9AA,H9AB), C3(H3A,
 H3B), C1BA(H1BA,H1BB), C2BA(H2BA,H2BB), C7(H7A,H7B), C6BA(H6BA,H6BB),
 C7BA(H7BA,H7BB)
4.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M),
 C00P(H00P), C00T(H00T), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C015(H015), C017(H017), C01B(H3AA), C01C(H6AA), C01H(H01M),
 C01J(H01N), C01M(H01Q), C01R(H01V), C01U(H8BA), C01X(H01Y), C01Y(H01Z),
 C029(H029), C02A(H02C), C02B(H02D), C02D(H02E), C02G(H02G), C4AA(H4AA),
 C5AA(H5AA), C7AA(H7AA), C0(H0), C8AA(H8AA), C01{(H01{), C2(H2), C01L(H2AA),
 C4(H4), C02I(H02I), C3BA(H3BA), C5BA(H5BA), C10(H10), C4A(H4A)
4.c Idealised Me refined as rotating group:
 C01P(H0BA,H,HA), C01Q(H4BA,HB,HC), C01W(H9BA,HD,HE), C023(H02F,H02H,H02J),
 C027(H02K,H02L,H02M), C02C(H02N,H02O,H02P)
;
_olex2_submission_original_sample_id Suitane
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.2978(9) 0.3011(6) 0.6081(9) 0.0412(19) Uani 0.638(3) 1 d D . P A 1
O002 O 0.7683(11) 0.2426(6) 0.6711(8) 0.044(3) Uani 0.638(3) 1 d D . P A 1
O003 O 0.8232(14) 0.2973(7) 0.8067(12) 0.052(3) Uani 0.638(3) 1 d D . P A 1
O004 O 0.4087(12) 0.2892(5) 0.5277(10) 0.046(2) Uani 0.638(3) 1 d D . P A 1
O005 O 0.5870(8) 0.2418(5) 0.5447(7) 0.058(3) Uani 0.638(3) 1 d D . P A 1
O006 O 0.3704(6) 0.2569(5) 0.7639(7) 0.051(2) Uani 0.638(3) 1 d D . P A 1
N007 N 0.62234(13) 0.30147(6) 0.68710(12) 0.0372(4) Uani 1 1 d . . . . .
H007 H 0.664654 0.289541 0.671507 0.045 Uiso 1 1 calc R . . . .
N008 N 0.51157(14) 0.30494(7) 0.73019(12) 0.0392(4) Uani 1 1 d . . . . .
H008 H 0.468338 0.295556 0.746621 0.047 Uiso 1 1 calc R . . . .
F009 F 0.59532(15) 0.25025(9) 0.27658(14) 0.0864(7) Uani 1 1 d . . . . .
O00A O 0.7339(7) 0.3019(4) 0.8910(8) 0.0457(16) Uani 0.638(3) 1 d D . P A 1
O00B O 0.5482(7) 0.2560(3) 0.8855(6) 0.054(2) Uani 0.638(3) 1 d D . P A 1
F00C F 0.67253(18) 0.31979(9) 0.32824(17) 0.0961(7) Uani 1 1 d . . . . .
F00D F 0.57649(17) 0.28462(12) 0.37904(16) 0.1066(9) Uani 1 1 d . . . . .
F00E F 0.71955(17) 0.25175(11) 0.40057(15) 0.0998(8) Uani 1 1 d . . . . .
C00F C 0.55887(18) 0.22141(9) 0.70942(15) 0.0435(5) Uani 1 1 d . . . . .
C00G C 0.56542(16) 0.27512(8) 0.70896(14) 0.0383(5) Uani 1 1 d . . . . .
C00H C 0.85814(18) 0.42460(9) 0.63599(16) 0.0452(6) Uani 1 1 d . . . . .
H00H H 0.910427 0.446864 0.656626 0.054 Uiso 1 1 calc R . . . .
C00I C 0.60458(16) 0.35118(8) 0.69270(14) 0.0376(5) Uani 1 1 d . . . . .
C00J C 0.79038(17) 0.42505(8) 0.66690(16) 0.0428(5) Uani 1 1 d . . . . .
H00J H 0.796161 0.448002 0.707549 0.051 Uiso 1 1 calc R . . . .
C00K C 0.70608(17) 0.35963(9) 0.57846(15) 0.0429(5) Uani 1 1 d . . . . .
H00K H 0.654484 0.336932 0.558540 0.051 Uiso 1 1 calc R . . . .
C00L C 0.85093(18) 0.39207(10) 0.57518(17) 0.0477(6) Uani 1 1 d . . . . .
C00M C 0.4698(2) 0.19937(9) 0.66855(17) 0.0496(6) Uani 1 1 d . . . . .
H00M H 0.414894 0.218613 0.638152 0.060 Uiso 1 1 calc R . . . .
C00N C 0.53490(16) 0.35319(8) 0.72211(14) 0.0387(5) Uani 1 1 d . . . . .
C00O C 0.71349(16) 0.39200(8) 0.63879(15) 0.0395(5) Uani 1 1 d . . . . .
C00P C 0.77289(18) 0.35992(9) 0.54684(16) 0.0461(6) Uani 1 1 d . . . . .
H00P H 0.765562 0.337724 0.504826 0.055 Uiso 1 1 calc R . . . .
C00Q C 0.50079(18) 0.39751(9) 0.73842(16) 0.0438(5) Uani 1 1 d . . . . .
C00R C 0.64247(16) 0.39314(8) 0.67319(15) 0.0403(5) Uani 1 1 d . . . . .
C00S C 0.3002(10) 0.3386(4) 0.5570(6) 0.0380(19) Uani 0.638(3) 1 d D . P A 1
C00T C 0.35488(19) 0.43492(9) 0.74241(17) 0.0488(6) Uani 1 1 d . . . . .
H00T H 0.351164 0.456957 0.701208 0.059 Uiso 1 1 calc R . . . .
C00U C 0.2872(2) 0.43756(10) 0.77263(19) 0.0542(7) Uani 1 1 d . . . . .
H00U H 0.237730 0.461349 0.751381 0.065 Uiso 1 1 calc R . . . .
C00V C 0.42864(18) 0.40051(9) 0.77124(16) 0.0462(6) Uani 1 1 d . . . . .
C00W C 0.8678(9) 0.2516(6) 0.7196(8) 0.048(4) Uani 0.638(3) 1 d D . P A 1
H00A H 0.903015 0.251478 0.685525 0.058 Uiso 0.638(3) 1 calc R . P A 1
H00B H 0.894485 0.225329 0.760255 0.058 Uiso 0.638(3) 1 calc R . P A 1
C00X C 0.3589(16) 0.3320(6) 0.5162(13) 0.047(3) Uani 0.638(3) 1 d D . P A 1
C00Y C 0.53923(19) 0.43926(9) 0.71944(18) 0.0511(6) Uani 1 1 d . . . . .
H00Y H 0.518275 0.470567 0.728119 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.60721(18) 0.43695(9) 0.68822(18) 0.0485(6) Uani 1 1 d . . . . .
H00Z H 0.630490 0.466828 0.676698 0.058 Uiso 1 1 calc R . . . .
C010 C 0.6403(2) 0.19355(9) 0.75376(17) 0.0499(6) Uani 1 1 d . . . . .
H010 H 0.701186 0.208770 0.780185 0.060 Uiso 1 1 calc R . . . .
C011 C 0.7498(6) 0.2216(4) 0.5928(6) 0.063(5) Uani 0.638(3) 1 d D . P A 1
H01A H 0.793894 0.193877 0.599365 0.076 Uiso 0.638(3) 1 calc R . P A 1
H01B H 0.759856 0.246683 0.558305 0.076 Uiso 0.638(3) 1 calc R . P A 1
C012 C 0.4624(2) 0.14868(11) 0.6729(2) 0.0618(8) Uani 1 1 d . . . . .
H012 H 0.402267 0.133131 0.644167 0.074 Uiso 1 1 calc R . . . .
C013 C 0.837(2) 0.3410(6) 0.8470(15) 0.045(3) Uani 0.638(3) 1 d D . P A 1
C014 C 0.2891(2) 0.40648(11) 0.83325(19) 0.0559(7) Uani 1 1 d . . . . .
C015 C 0.4315(2) 0.36898(11) 0.83234(17) 0.0541(6) Uani 1 1 d . . . . .
H015 H 0.481248 0.345339 0.853708 0.065 Uiso 1 1 calc R . . . .
C016 C 0.8801(8) 0.3007(5) 0.7610(8) 0.043(2) Uani 0.638(3) 1 d D . P A 1
H01C H 0.948316 0.306733 0.797005 0.052 Uiso 0.638(3) 1 calc R . P A 1
H01D H 0.856583 0.327573 0.721105 0.052 Uiso 0.638(3) 1 calc R . P A 1
C017 C 0.6463(10) 0.2038(5) 0.5547(8) 0.066(5) Uani 0.638(3) 1 d D . P A 1
H017 H 0.626831 0.170836 0.540239 0.079 Uiso 0.638(3) 1 calc R . P A 1
C018 C 0.4889(9) 0.2314(5) 0.4848(9) 0.062(4) Uani 0.638(3) 1 d D . P A 1
H01E H 0.457045 0.208177 0.507016 0.074 Uiso 0.638(3) 1 calc R . P A 1
H01F H 0.490018 0.216616 0.436065 0.074 Uiso 0.638(3) 1 calc R . P A 1
C019 C 0.7900(7) 0.3419(4) 0.8979(6) 0.0456(19) Uani 0.638(3) 1 d D . P A 1
C01A C 0.2469(10) 0.3018(5) 0.6584(9) 0.060(4) Uani 0.638(3) 1 d D . P A 1
H01G H 0.264413 0.331619 0.692196 0.072 Uiso 0.638(3) 1 calc R . P A 1
H01H H 0.177057 0.302649 0.624205 0.072 Uiso 0.638(3) 1 calc R . P A 1
C01B C 0.3632(2) 0.37171(12) 0.86201(19) 0.0608(7) Uani 1 1 d . . . . .
H3AA H 0.366426 0.349523 0.902875 0.073 Uiso 1 1 calc R . . . .
C01C C 0.6306(2) 0.14314(10) 0.7585(2) 0.0627(8) Uani 1 1 d . . . . .
H6AA H 0.685101 0.123746 0.789382 0.075 Uiso 1 1 calc R . . . .
C01D C 0.5415(3) 0.12084(11) 0.7184(2) 0.0661(8) Uani 1 1 d . . . . .
C01E C 0.4368(13) 0.2792(7) 0.4649(11) 0.055(3) Uani 0.638(3) 1 d D . P A 1
H01I H 0.479059 0.305531 0.461554 0.066 Uiso 0.638(3) 1 calc R . P A 1
H01J H 0.379829 0.276992 0.412700 0.066 Uiso 0.638(3) 1 calc R . P A 1
O01F O 0.2589(2) 0.50085(12) 0.5605(2) 0.0614(9) Uani 0.638(3) 1 d D . P A 1
C01G C 0.2706(10) 0.2582(6) 0.7098(8) 0.066(5) Uani 0.638(3) 1 d D . P A 1
H01K H 0.254050 0.228390 0.675758 0.079 Uiso 0.638(3) 1 calc R . P A 1
H01L H 0.231879 0.258088 0.740985 0.079 Uiso 0.638(3) 1 calc R . P A 1
C01H C 0.2552(7) 0.3842(4) 0.5531(6) 0.0490(18) Uani 0.638(3) 1 d D . P A 1
H01M H 0.224330 0.390261 0.587123 0.059 Uiso 0.638(3) 1 calc R . P A 1
C01I C 0.9250(2) 0.38995(13) 0.5405(2) 0.0634(8) Uani 1 1 d . . . . .
C01J C 0.8993(7) 0.3785(3) 0.8503(6) 0.0498(16) Uani 0.638(3) 1 d D . P A 1
H01N H 0.936752 0.376738 0.820691 0.060 Uiso 0.638(3) 1 calc R . P A 1
C01K C 0.6426(9) 0.2462(4) 0.9379(7) 0.056(2) Uani 0.638(3) 1 d D . P A 1
H01O H 0.669194 0.220935 0.914554 0.067 Uiso 0.638(3) 1 calc R . P A 1
H01P H 0.645484 0.233514 0.989299 0.067 Uiso 0.638(3) 1 calc R . P A 1
O01L O 0.5907(3) 0.03918(11) 0.7605(2) 0.1299(14) Uani 1 1 d . . . . .
C01M C 0.3532(10) 0.3696(4) 0.4591(6) 0.054(2) Uani 0.638(3) 1 d D . P A 1
H01Q H 0.385259 0.364707 0.425605 0.065 Uiso 0.638(3) 1 calc R . P A 1
C01N C 0.3863(6) 0.2271(5) 0.8309(6) 0.059(3) Uani 0.638(3) 1 d D . P A 1
H01R H 0.343736 0.198101 0.813980 0.070 Uiso 0.638(3) 1 calc R . P A 1
H01S H 0.371980 0.245730 0.870650 0.070 Uiso 0.638(3) 1 calc R . P A 1
C01O C 0.7009(7) 0.2930(6) 0.9529(7) 0.057(2) Uani 0.638(3) 1 d D . P A 1
H01T H 0.661344 0.321032 0.954914 0.069 Uiso 0.638(3) 1 calc R . P A 1
H01U H 0.756994 0.290656 1.005636 0.069 Uiso 0.638(3) 1 calc R . P A 1
C01P C 0.8748(3) 0.39458(15) 0.4486(2) 0.0734(9) Uani 1 1 d . . . . .
H0BA H 0.826826 0.368556 0.426574 0.110 Uiso 1 1 calc GR . . . .
H H 0.922245 0.391509 0.426551 0.110 Uiso 1 1 calc GR . . . .
HA H 0.843352 0.426639 0.434002 0.110 Uiso 1 1 calc GR . . . .
C01Q C 0.9740(3) 0.33952(16) 0.5618(2) 0.0808(11) Uani 1 1 d . . . . .
H4BA H 1.006251 0.335980 0.620355 0.121 Uiso 1 1 calc GR . . . .
HB H 1.021262 0.336790 0.539549 0.121 Uiso 1 1 calc GR . . . .
HC H 0.925814 0.313651 0.539241 0.121 Uiso 1 1 calc GR . . . .
C01R C 0.3026(9) 0.4122(4) 0.4520(7) 0.060(2) Uani 0.638(3) 1 d D . P A 1
H01V H 0.300363 0.436137 0.413690 0.072 Uiso 0.638(3) 1 calc R . P A 1
C01S C 0.4887(10) 0.2111(5) 0.8677(9) 0.098(6) Uani 0.638(3) 1 d D . P A 1
H01W H 0.503105 0.192441 0.917685 0.118 Uiso 0.638(3) 1 calc R . P A 1
H01X H 0.501851 0.189789 0.830021 0.118 Uiso 0.638(3) 1 calc R . P A 1
C01T C 0.2557(6) 0.4209(3) 0.4989(6) 0.056(2) Uani 0.638(3) 1 d D . P A 1
C01U C 0.5292(4) 0.06682(13) 0.7239(3) 0.0959(14) Uani 1 1 d . . . . .
H8BA H 0.466539 0.053802 0.695473 0.115 Uiso 1 1 calc R . . . .
C01V C 0.2117(3) 0.40823(13) 0.8643(2) 0.0699(9) Uani 1 1 d . . . . .
C01W C 1.0012(3) 0.42976(18) 0.5754(3) 0.0899(13) Uani 1 1 d . . . . .
H9BA H 0.971094 0.462109 0.560461 0.135 Uiso 1 1 calc GR . . . .
HD H 1.049221 0.425916 0.554124 0.135 Uiso 1 1 calc GR . . . .
HE H 1.032289 0.426827 0.634036 0.135 Uiso 1 1 calc GR . . . .
C01X C 0.7967(6) 0.3818(3) 0.9429(5) 0.0556(17) Uani 0.638(3) 1 d D . P A 1
H01Y H 0.761547 0.382841 0.974496 0.067 Uiso 0.638(3) 1 calc R . P A 1
C01Y C 0.9053(5) 0.4193(3) 0.8994(4) 0.0611(16) Uani 0.638(3) 1 d D . P A 1
H01Z H 0.945920 0.445999 0.901592 0.073 Uiso 0.638(3) 1 calc R . P A 1
C01Z C 0.3426(4) 0.5203(2) 0.5549(4) 0.0591(13) Uani 0.638(3) 1 d D . P A 1
H01 H 0.324086 0.536834 0.502515 0.071 Uiso 0.638(3) 1 calc R . P A 1
HF H 0.387554 0.493368 0.559042 0.071 Uiso 0.638(3) 1 calc R . P A 1
C020 C 0.8528(7) 0.4210(2) 0.9443(4) 0.0584(19) Uani 0.638(3) 1 d D . P A 1
B021 B 0.6407(3) 0.27571(16) 0.3466(2) 0.0652(9) Uani 1 1 d . . . . .
O022 O 0.8505(6) 0.50939(17) 0.9567(3) 0.132(2) Uani 0.638(3) 1 d D . P A 1
C023 C 0.1360(4) 0.3704(2) 0.8194(4) 0.127(2) Uani 1 1 d . . . . .
H02F H 0.103800 0.379495 0.762521 0.190 Uiso 1 1 calc GR . . . .
H02H H 0.089011 0.368970 0.842016 0.190 Uiso 1 1 calc GR . . . .
H02J H 0.166304 0.338183 0.824451 0.190 Uiso 1 1 calc GR . . . .
C025 C 0.2057(3) 0.46851(17) 0.4963(3) 0.0612(12) Uani 0.638(3) 1 d D . P A 1
H02A H 0.192354 0.485165 0.444826 0.073 Uiso 0.638(3) 1 calc R . P A 1
H02B H 0.143509 0.461470 0.497628 0.073 Uiso 0.638(3) 1 calc R . P A 1
C026 C 0.5380(17) 0.6167(5) 0.6751(12) 0.015(10) Uani 0.12(3) 1 d . . P A 1
C027 C 0.2530(4) 0.3934(3) 0.9525(3) 0.121(2) Uani 1 1 d . . . . .
H02K H 0.270139 0.358534 0.957686 0.182 Uiso 1 1 calc GR . . . .
H02L H 0.205141 0.399094 0.973436 0.182 Uiso 1 1 calc GR . . . .
H02M H 0.310279 0.413004 0.983180 0.182 Uiso 1 1 calc GR . . . .
C028 C 0.4788(5) 0.57577(19) 0.6272(5) 0.094(3) Uani 0.638(3) 1 d D . P A 2
C029 C 0.7699(6) 0.5201(3) 0.8969(6) 0.096(2) Uani 0.638(3) 1 d D . P A 1
H029 H 0.721154 0.496859 0.890010 0.115 Uiso 0.638(3) 1 calc R . P A 1
C02A C 0.3900(4) 0.5562(2) 0.6219(4) 0.0723(15) Uani 0.638(3) 1 d . . P A 1
H02C H 0.358913 0.586939 0.604608 0.087 Uiso 0.638(3) 1 calc R . P A 1
C02B C 0.8604(6) 0.46456(19) 0.9967(3) 0.089(2) Uani 0.638(3) 1 d D . P A 1
H02D H 0.870822 0.461957 1.051279 0.107 Uiso 0.638(3) 1 calc R . P A 1
C02C C 0.1669(6) 0.4582(2) 0.8532(6) 0.182(4) Uani 1 1 d . . . . .
H02N H 0.216629 0.482620 0.881149 0.272 Uiso 1 1 calc GR . . . .
H02O H 0.119439 0.458457 0.875459 0.272 Uiso 1 1 calc GR . . . .
H02P H 0.135471 0.466074 0.795858 0.272 Uiso 1 1 calc GR . . . .
C02D C 0.6156(6) 0.6098(2) 0.7454(4) 0.085(2) Uani 0.635(12) 1 d . . P A 1
H02E H 0.648545 0.638738 0.771620 0.102 Uiso 0.635(12) 1 calc R . P A 1
C02G C 0.738(3) 0.5571(10) 0.8410(17) 0.39(4) Uani 0.56(4) 1 d . . P A 1
H02G H 0.787851 0.578891 0.844561 0.464 Uiso 0.56(4) 1 calc R . P A 1
C0AA C 0.8611(16) 0.2480(10) 0.7135(13) 0.054(8) Uani 0.362(3) 1 d D . P A 2
H0AA H 0.872365 0.219594 0.749958 0.064 Uiso 0.362(3) 1 calc R . P A 2
H0AB H 0.901548 0.243532 0.684280 0.064 Uiso 0.362(3) 1 calc R . P A 2
O0 O 0.834(2) 0.3003(11) 0.8067(17) 0.037(3) Uani 0.362(3) 1 d D . P A 2
C1AA C 0.830(3) 0.3364(10) 0.860(2) 0.052(7) Uani 0.362(3) 1 d D . P A 2
C4CA C 0.8910(16) 0.2928(9) 0.7617(14) 0.051(6) Uani 0.362(3) 1 d D . P A 2
H4CA H 0.883267 0.321239 0.726060 0.061 Uiso 0.362(3) 1 calc R . P A 2
H4CB H 0.959601 0.290249 0.799425 0.061 Uiso 0.362(3) 1 calc R . P A 2
C2CA C 0.7652(12) 0.3342(8) 0.8955(13) 0.057(5) Uani 0.362(3) 1 d D . P A 2
C4AA C 0.8775(11) 0.3816(6) 0.8649(11) 0.053(3) Uani 0.362(3) 1 d D . P A 2
H4AA H 0.910315 0.386551 0.832036 0.064 Uiso 0.362(3) 1 calc R . P A 2
O1 O 0.7139(14) 0.2923(8) 0.8912(14) 0.047(3) Uani 0.362(3) 1 d D . P A 2
C5AA C 0.7718(13) 0.3730(7) 0.9531(14) 0.081(6) Uani 0.362(3) 1 d D . P A 2
H5AA H 0.739536 0.368941 0.986668 0.097 Uiso 0.362(3) 1 calc R . P A 2
C6AA C 0.8768(9) 0.4193(4) 0.9167(12) 0.076(6) Uani 0.362(3) 1 d D . P A 2
O2 O 0.7630(19) 0.2481(10) 0.6569(13) 0.037(3) Uani 0.362(3) 1 d D . P A 2
C01F C 0.6987(19) 0.2846(11) 0.9617(15) 0.097(11) Uani 0.362(3) 1 d D . P A 2
H1AA H 0.662310 0.312363 0.969652 0.116 Uiso 0.362(3) 1 calc R . P A 2
HG H 0.760869 0.282110 1.009503 0.116 Uiso 0.362(3) 1 calc R . P A 2
C7AA C 0.8233(11) 0.4147(7) 0.9593(12) 0.085(5) Uani 0.362(3) 1 d D . P A 2
H7AA H 0.821931 0.440586 0.993360 0.102 Uiso 0.362(3) 1 calc R . P A 2
C0 C 0.9355(8) 0.4639(4) 0.9241(9) 0.107(5) Uani 0.362(3) 1 d D . P A 2
H0 H 1.002162 0.465573 0.958066 0.129 Uiso 0.362(3) 1 calc R . P A 2
C8AA C 0.7477(11) 0.2198(6) 0.5901(9) 0.052(7) Uani 0.362(3) 1 d D . P A 2
H8AA H 0.795572 0.212252 0.572235 0.062 Uiso 0.362(3) 1 calc R . P A 2
C1 C 0.6441(17) 0.2385(11) 0.9506(15) 0.096(10) Uani 0.362(3) 1 d D . P A 2
H1A H 0.643781 0.227647 1.001807 0.115 Uiso 0.362(3) 1 calc R . P A 2
H1B H 0.671773 0.212133 0.930078 0.115 Uiso 0.362(3) 1 calc R . P A 2
O01G O 0.8858(8) 0.5017(6) 0.8784(10) 0.183(7) Uani 0.362(3) 1 d D . P A 2
C9AA C 0.6482(13) 0.2031(6) 0.5504(14) 0.054(7) Uani 0.362(3) 1 d D . P A 2
H9AA H 0.636673 0.176552 0.581929 0.065 Uiso 0.362(3) 1 calc R . P A 2
H9AB H 0.633922 0.190366 0.496083 0.065 Uiso 0.362(3) 1 calc R . P A 2
O3 O 0.5456(13) 0.2511(7) 0.8907(14) 0.085(7) Uani 0.362(3) 1 d D . P A 2
C01{ C 0.7936(11) 0.5151(7) 0.8608(11) 0.113(5) Uani 0.362(3) 1 d D . P A 2
H01{ H 0.743880 0.491405 0.847074 0.136 Uiso 0.362(3) 1 calc R . P A 2
O00C O 0.5863(11) 0.2464(7) 0.5448(13) 0.041(4) Uani 0.362(3) 1 d D . P A 2
C2 C 0.4908(10) 0.2113(5) 0.8714(10) 0.052(5) Uani 0.362(3) 1 d D . P A 2
H2 H 0.514732 0.178719 0.881367 0.062 Uiso 0.362(3) 1 calc R . P A 2
C01L C 0.4943(14) 0.2394(8) 0.4901(10) 0.040(4) Uani 0.362(3) 1 d D . P A 2
H2AA H 0.469263 0.208819 0.465113 0.048 Uiso 0.362(3) 1 calc R . P A 2
C3 C 0.3845(14) 0.2246(13) 0.8311(16) 0.111(12) Uani 0.362(3) 1 d D . P A 2
H3A H 0.345073 0.194367 0.817143 0.133 Uiso 0.362(3) 1 calc R . P A 2
H3B H 0.367172 0.244377 0.868016 0.133 Uiso 0.362(3) 1 calc R . P A 2
C4 C 0.6503(9) 0.5698(4) 0.7810(9) 0.159(6) Uani 0.635(12) 1 d D . P A 1
H4 H 0.606868 0.543015 0.762428 0.191 Uiso 0.635(12) 1 calc R . P A 1
C1BA C 0.4363(19) 0.2868(12) 0.4737(16) 0.050(6) Uani 0.362(3) 1 d D . P A 2
H1BA H 0.477747 0.314494 0.473691 0.060 Uiso 0.362(3) 1 calc R . P A 2
H1BB H 0.382644 0.284831 0.419524 0.060 Uiso 0.362(3) 1 calc R . P A 2
O4 O 0.3667(15) 0.2529(10) 0.7577(15) 0.070(6) Uani 0.362(3) 1 d D . P A 2
O0AA O 0.398(2) 0.2969(8) 0.5317(19) 0.039(3) Uani 0.362(3) 1 d D . P A 2
C2BA C 0.2669(13) 0.2622(9) 0.7093(13) 0.058(7) Uani 0.362(3) 1 d D . P A 2
H2BA H 0.232545 0.265746 0.743762 0.069 Uiso 0.362(3) 1 calc R . P A 2
H2BB H 0.237915 0.234725 0.671566 0.069 Uiso 0.362(3) 1 calc R . P A 2
C6 C 0.345(3) 0.3382(9) 0.522(2) 0.039(5) Uani 0.362(3) 1 d D . P A 2
C7 C 0.2599(14) 0.3093(8) 0.6634(13) 0.040(4) Uani 0.362(3) 1 d D . P A 2
H7A H 0.192805 0.316083 0.625234 0.048 Uiso 0.362(3) 1 calc R . P A 2
H7B H 0.285024 0.337454 0.700349 0.048 Uiso 0.362(3) 1 calc R . P A 2
C02I C 0.4573(6) 0.5522(4) 0.5736(7) 0.068(3) Uani 0.362(3) 1 d . . P A 2
H02I H 0.499144 0.554095 0.547958 0.082 Uiso 0.362(3) 1 calc R . P A 2
C8 C 0.3047(18) 0.3417(8) 0.5779(9) 0.037(4) Uani 0.362(3) 1 d D . P A 2
C3BA C 0.3463(14) 0.3774(6) 0.4796(10) 0.044(3) Uani 0.362(3) 1 d D . P A 2
H3BA H 0.386748 0.377717 0.452535 0.053 Uiso 0.362(3) 1 calc R . P A 2
O3AA O 0.3188(16) 0.2996(11) 0.6211(16) 0.041(3) Uani 0.362(3) 1 d D . P A 2
C5BA C 0.2354(11) 0.3776(6) 0.5658(10) 0.043(3) Uani 0.362(3) 1 d D . P A 2
H5BA H 0.191867 0.375536 0.589792 0.052 Uiso 0.362(3) 1 calc R . P A 2
C9 C 0.2893(11) 0.4177(4) 0.4740(9) 0.042(3) Uani 0.362(3) 1 d D . P A 2
C10 C 0.3713(7) 0.5166(3) 0.5317(6) 0.054(2) Uani 0.362(3) 1 d D . P A 2
H10 H 0.322606 0.512061 0.549762 0.065 Uiso 0.362(3) 1 calc R . P A 2
C6BA C 0.2339(10) 0.4174(5) 0.5158(9) 0.042(3) Uani 0.362(3) 1 d D . P A 2
H6BA H 0.166633 0.421558 0.475930 0.050 Uiso 0.362(3) 1 calc R . P A 2
H6BB H 0.250869 0.447230 0.549840 0.050 Uiso 0.362(3) 1 calc R . P A 2
C7BA C 0.2902(5) 0.4619(2) 0.4255(4) 0.0468(16) Uani 0.362(3) 1 d D . P A 2
H7BA H 0.289552 0.450999 0.374005 0.056 Uiso 0.362(3) 1 calc R . P A 2
H7BB H 0.231406 0.481436 0.413083 0.056 Uiso 0.362(3) 1 calc R . P A 2
O6 O 0.3718(4) 0.49216(18) 0.4666(3) 0.0520(14) Uani 0.362(3) 1 d D . P A 2
C4BA C 0.449(3) 0.5615(19) 0.686(6) 1.38(11) Uani 1 1 d . . . A 1
C02E C 0.632(8) 0.5768(14) 0.739(5) 0.79(4) Uani 0.365(12) 1 d . . P A 2
C4A C 0.7021(9) 0.6001(5) 0.8183(9) 0.099(5) Uani 0.365(12) 1 d . . P A 2
H4A H 0.695225 0.632616 0.833714 0.119 Uiso 0.365(12) 1 calc R . P A 2
C11 C 0.5391(8) 0.6083(7) 0.6890(11) 0.157(6) Uani 0.88(3) 1 d . . P A 2
C02H C 0.7741(16) 0.5699(6) 0.8642(11) 0.109(8) Uani 0.44(4) 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 0.0148 0.0070 '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'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 '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
C00S O001 C01A 126.7(12) . . ?
C00W O002 C011 112.9(13) . . ?
C013 O003 C016 105.4(15) . . ?
C00X O004 C01E 112.7(13) . . ?
C017 O005 C018 112.2(11) . . ?
C01N O006 C01G 111.0(8) . . ?
C00G N007 H007 125.4 . . ?
C00G N007 C00I 109.14(19) . . ?
C00I N007 H007 125.4 . . ?
C00G N008 H008 125.6 . . ?
C00G N008 C00N 108.87(19) . . ?
C00N N008 H008 125.6 . . ?
C019 O00A C01O 118.9(10) . . ?
C01K O00B C01S 111.2(9) . . ?
C00M C00F C00G 118.8(2) . . ?
C00M C00F C010 121.1(2) . . ?
C010 C00F C00G 119.9(2) . . ?
N007 C00G N008 109.6(2) . . ?
N007 C00G C00F 126.8(2) . . ?
N008 C00G C00F 123.6(2) . . ?
C00J C00H H00H 119.4 . . ?
C00J C00H C00L 121.2(2) . . ?
C00L C00H H00H 119.4 . . ?
N007 C00I C00R 131.2(2) . . ?
C00N C00I N007 105.96(18) . . ?
C00N C00I C00R 122.9(2) . . ?
C00H C00J H00J 119.7 . . ?
C00H C00J C00O 120.7(2) . . ?
C00O C00J H00J 119.7 . . ?
C00O C00K H00K 119.6 . . ?
C00O C00K C00P 120.8(2) . . ?
C00P C00K H00K 119.6 . . ?
C00H C00L C00P 117.3(2) . . ?
C00H C00L C01I 122.7(2) . . ?
C00P C00L C01I 119.9(3) . . ?
C00F C00M H00M 120.5 . . ?
C00F C00M C012 119.0(3) . . ?
C012 C00M H00M 120.5 . . ?
N008 C00N C00I 106.39(19) . . ?
N008 C00N C00Q 131.0(2) . . ?
C00I C00N C00Q 122.6(2) . . ?
C00J C00O C00R 119.5(2) . . ?
C00K C00O C00J 118.2(2) . . ?
C00K C00O C00R 122.2(2) . . ?
C00K C00P C00L 121.6(2) . . ?
C00K C00P H00P 119.2 . . ?
C00L C00P H00P 119.2 . . ?
C00N C00Q C00V 123.6(2) . . ?
C00Y C00Q C00N 114.3(2) . . ?
C00Y C00Q C00V 122.1(2) . . ?
C00I C00R C00O 124.0(2) . . ?
C00Z C00R C00I 114.2(2) . . ?
C00Z C00R C00O 121.8(2) . . ?
O001 C00S C00X 118.1(12) . . ?
O001 C00S C01H 121.6(11) . . ?
C01H C00S C00X 119.8(10) . . ?
C00U C00T H00T 119.4 . . ?
C00U C00T C00V 121.2(3) . . ?
C00V C00T H00T 119.4 . . ?
C00T C00U H00U 118.9 . . ?
C00T C00U C014 122.1(3) . . ?
C014 C00U H00U 118.9 . . ?
C00T C00V C00Q 121.1(2) . . ?
C00T C00V C015 117.3(2) . . ?
C015 C00V C00Q 121.5(2) . . ?
O002 C00W H00A 109.7 . . ?
O002 C00W H00B 109.7 . . ?
O002 C00W C016 109.7(10) . . ?
H00A C00W H00B 108.2 . . ?
C016 C00W H00A 109.7 . . ?
C016 C00W H00B 109.7 . . ?
O004 C00X C00S 118.2(13) . . ?
O004 C00X C01M 125.1(13) . . ?
C01M C00X C00S 116.4(11) . . ?
C00Q C00Y H00Y 118.6 . . ?
C00Z C00Y C00Q 122.7(2) . . ?
C00Z C00Y H00Y 118.6 . . ?
C00R C00Z C00Y 123.2(2) . . ?
C00R C00Z H00Z 118.4 . . ?
C00Y C00Z H00Z 118.4 . . ?
C00F C010 H010 120.6 . . ?
C01C C010 C00F 118.7(3) . . ?
C01C C010 H010 120.6 . . ?
O002 C011 H01A 110.2 . . ?
O002 C011 H01B 110.2 . . ?
O002 C011 C017 107.7(10) . . ?
H01A C011 H01B 108.5 . . ?
C017 C011 H01A 110.2 . . ?
C017 C011 H01B 110.2 . . ?
C00M C012 H012 119.7 . . ?
C01D C012 C00M 120.6(3) . . ?
C01D C012 H012 119.7 . . ?
O003 C013 C019 111.8(14) . . ?
O003 C013 C01J 127.5(14) . . ?
C019 C013 C01J 120.1(12) . . ?
C00U C014 C01B 116.6(3) . . ?
C00U C014 C01V 121.9(3) . . ?
C01B C014 C01V 121.4(3) . . ?
C00V C015 H015 119.4 . . ?
C01B C015 C00V 121.1(3) . . ?
C01B C015 H015 119.4 . . ?
O003 C016 C00W 105.0(10) . . ?
O003 C016 H01C 110.7 . . ?
O003 C016 H01D 110.8 . . ?
C00W C016 H01C 110.7 . . ?
C00W C016 H01D 110.8 . . ?
H01C C016 H01D 108.8 . . ?
O005 C017 C011 109.8(10) . . ?
O005 C017 H017 125.1 . . ?
C011 C017 H017 125.1 . . ?
O005 C018 H01E 110.3 . . ?
O005 C018 H01F 110.4 . . ?
O005 C018 C01E 106.8(12) . . ?
H01E C018 H01F 108.6 . . ?
C01E C018 H01E 110.3 . . ?
C01E C018 H01F 110.4 . . ?
O00A C019 C013 114.2(11) . . ?
O00A C019 C01X 125.6(11) . . ?
C01X C019 C013 119.9(11) . . ?
O001 C01A H01G 109.6 . . ?
O001 C01A H01H 109.6 . . ?
H01G C01A H01H 108.1 . . ?
C01G C01A O001 110.5(11) . . ?
C01G C01A H01G 109.6 . . ?
C01G C01A H01H 109.6 . . ?
C014 C01B H3AA 119.2 . . ?
C015 C01B C014 121.6(3) . . ?
C015 C01B H3AA 119.2 . . ?
C010 C01C H6AA 119.8 . . ?
C010 C01C C01D 120.5(3) . . ?
C01D C01C H6AA 119.8 . . ?
C012 C01D C01C 120.1(3) . . ?
C012 C01D C01U 118.6(3) . . ?
C01C C01D C01U 121.4(3) . . ?
O004 C01E C018 106.7(12) . . ?
O004 C01E H01I 110.4 . . ?
O004 C01E H01J 110.4 . . ?
C018 C01E H01I 110.4 . . ?
C018 C01E H01J 110.4 . . ?
H01I C01E H01J 108.6 . . ?
C025 O01F C01Z 112.7(4) . . ?
O006 C01G H01K 109.3 . . ?
O006 C01G H01L 109.3 . . ?
C01A C01G O006 111.5(11) . . ?
C01A C01G H01K 109.3 . . ?
C01A C01G H01L 109.3 . . ?
H01K C01G H01L 108.0 . . ?
C00S C01H H01M 119.7 . . ?
C00S C01H C01T 120.7(8) . . ?
C01T C01H H01M 119.7 . . ?
C00L C01I C01P 109.9(2) . . ?
C00L C01I C01Q 107.5(3) . . ?
C01P C01I C01Q 108.5(3) . . ?
C01W C01I C00L 112.1(3) . . ?
C01W C01I C01P 110.0(3) . . ?
C01W C01I C01Q 108.8(3) . . ?
C013 C01J H01N 121.2 . . ?
C013 C01J C01Y 117.6(8) . . ?
C01Y C01J H01N 121.2 . . ?
O00B C01K H01O 109.8 . . ?
O00B C01K H01P 109.8 . . ?
O00B C01K C01O 109.3(9) . . ?
H01O C01K H01P 108.3 . . ?
C01O C01K H01O 109.8 . . ?
C01O C01K H01P 109.8 . . ?
C00X C01M H01Q 119.2 . . ?
C01R C01M C00X 121.6(9) . . ?
C01R C01M H01Q 119.2 . . ?
O006 C01N H01R 109.9 . . ?
O006 C01N H01S 109.9 . . ?
O006 C01N C01S 108.8(7) . . ?
H01R C01N H01S 108.3 . . ?
C01S C01N H01R 109.9 . . ?
C01S C01N H01S 109.9 . . ?
O00A C01O C01K 112.3(9) . . ?
O00A C01O H01T 109.2 . . ?
O00A C01O H01U 109.2 . . ?
C01K C01O H01T 109.1 . . ?
C01K C01O H01U 109.2 . . ?
H01T C01O H01U 107.9 . . ?
C01I C01P H0BA 109.5 . . ?
C01I C01P H 109.5 . . ?
C01I C01P HA 109.5 . . ?
H0BA C01P H 109.5 . . ?
H0BA C01P HA 109.5 . . ?
H C01P HA 109.5 . . ?
C01I C01Q H4BA 109.5 . . ?
C01I C01Q HB 109.5 . . ?
C01I C01Q HC 109.5 . . ?
H4BA C01Q HB 109.5 . . ?
H4BA C01Q HC 109.5 . . ?
HB C01Q HC 109.5 . . ?
C01M C01R H01V 119.3 . . ?
C01T C01R C01M 121.3(10) . . ?
C01T C01R H01V 119.3 . . ?
O00B C01S C01N 107.1(10) . . ?
O00B C01S H01W 110.3 . . ?
O00B C01S H01X 110.3 . . ?
C01N C01S H01W 110.3 . . ?
C01N C01S H01X 110.3 . . ?
H01W C01S H01X 108.5 . . ?
C01H C01T C025 118.6(8) . . ?
C01R C01T C01H 119.1(9) . . ?
C01R C01T C025 122.3(8) . . ?
C01D C01U H8BA 117.4 . . ?
O01L C01U C01D 125.1(4) . . ?
O01L C01U H8BA 117.4 . . ?
C023 C01V C014 108.6(3) . . ?
C023 C01V C027 106.0(4) . . ?
C027 C01V C014 110.6(3) . . ?
C02C C01V C014 111.4(3) . . ?
C02C C01V C023 109.9(5) . . ?
C02C C01V C027 110.1(5) . . ?
C01I C01W H9BA 109.5 . . ?
C01I C01W HD 109.5 . . ?
C01I C01W HE 109.5 . . ?
H9BA C01W HD 109.5 . . ?
H9BA C01W HE 109.5 . . ?
HD C01W HE 109.5 . . ?
C019 C01X H01Y 119.2 . . ?
C019 C01X C020 121.7(8) . . ?
C020 C01X H01Y 119.2 . . ?
C01J C01Y H01Z 119.5 . . ?
C020 C01Y C01J 120.9(6) . . ?
C020 C01Y H01Z 119.5 . . ?
O01F C01Z H01 110.0 . . ?
O01F C01Z HF 110.0 . . ?
O01F C01Z C02A 108.6(5) . . ?
H01 C01Z HF 108.4 . . ?
C02A C01Z H01 110.0 . . ?
C02A C01Z HF 110.0 . . ?
C01X C020 C01Y 119.4(6) . . ?
C01X C020 C02B 120.3(7) . . ?
C01Y C020 C02B 120.3(7) . . ?
F009 B021 F00C 107.5(3) . . ?
F009 B021 F00D 108.9(3) . . ?
F009 B021 F00E 112.5(3) . . ?
F00D B021 F00C 110.2(3) . . ?
F00E B021 F00C 107.0(3) . . ?
F00E B021 F00D 110.6(3) . . ?
C029 O022 C02B 119.6(8) . . ?
C01V C023 H02F 109.5 . . ?
C01V C023 H02H 109.5 . . ?
C01V C023 H02J 109.5 . . ?
H02F C023 H02H 109.5 . . ?
H02F C023 H02J 109.5 . . ?
H02H C023 H02J 109.5 . . ?
O01F C025 C01T 113.8(5) . . ?
O01F C025 H02A 108.8 . . ?
O01F C025 H02B 108.8 . . ?
C01T C025 H02A 108.8 . . ?
C01T C025 H02B 108.8 . . ?
H02A C025 H02B 107.7 . . ?
C01V C027 H02K 109.5 . . ?
C01V C027 H02L 109.5 . . ?
C01V C027 H02M 109.5 . . ?
H02K C027 H02L 109.5 . . ?
H02K C027 H02M 109.5 . . ?
H02L C027 H02M 109.5 . . ?
C02I C028 C11 156.7(11) . . ?
O022 C029 H029 112.4 . . ?
O022 C029 C02G 135.2(19) . . ?
C02G C029 H029 112.4 . . ?
C01Z C02A H02C 107.5 . . ?
C4BA C02A C01Z 145(2) . . ?
C4BA C02A H02C 107.5 . . ?
C020 C02B H02D 123.5 . . ?
O022 C02B C020 113.0(5) . . ?
O022 C02B H02D 123.5 . . ?
C01V C02C H02N 109.5 . . ?
C01V C02C H02O 109.5 . . ?
C01V C02C H02P 109.5 . . ?
H02N C02C H02O 109.5 . . ?
H02N C02C H02P 109.5 . . ?
H02O C02C H02P 109.5 . . ?
C026 C02D H02E 115.8 . . ?
C4 C02D C026 128.4(10) . . ?
C4 C02D H02E 115.8 . . ?
C029 C02G H02G 112.8 . . ?
C029 C02G C4 134(3) . . ?
C4 C02G H02G 112.8 . . ?
H0AA C0AA H0AB 107.7 . . ?
C4CA C0AA H0AA 108.8 . . ?
C4CA C0AA H0AB 108.8 . . ?
C4CA C0AA O2 114(2) . . ?
O2 C0AA H0AA 108.8 . . ?
O2 C0AA H0AB 108.8 . . ?
C1AA O0 C4CA 135(3) . . ?
O0 C1AA C4AA 118.3(19) . . ?
C2CA C1AA O0 123(2) . . ?
C2CA C1AA C4AA 117.4(18) . . ?
C0AA C4CA O0 110.5(18) . . ?
C0AA C4CA H4CA 109.5 . . ?
C0AA C4CA H4CB 109.6 . . ?
O0 C4CA H4CA 109.5 . . ?
O0 C4CA H4CB 109.6 . . ?
H4CA C4CA H4CB 108.1 . . ?
C1AA C2CA C5AA 117.2(15) . . ?
O1 C2CA C1AA 121.0(19) . . ?
O1 C2CA C5AA 120.0(18) . . ?
C1AA C4AA H4AA 119.2 . . ?
C6AA C4AA C1AA 121.5(13) . . ?
C6AA C4AA H4AA 119.2 . . ?
C2CA O1 C01F 113(2) . . ?
C2CA C5AA H5AA 119.4 . . ?
C7AA C5AA C2CA 121.2(14) . . ?
C7AA C5AA H5AA 119.4 . . ?
C4AA C6AA C0 118.6(13) . . ?
C7AA C6AA C4AA 120.3(12) . . ?
C7AA C6AA C0 121.1(14) . . ?
C8AA O2 C0AA 112(2) . . ?
O1 C01F H1AA 110.2 . . ?
O1 C01F HG 110.2 . . ?
O1 C01F C1 108(2) . . ?
H1AA C01F HG 108.5 . . ?
C1 C01F H1AA 110.2 . . ?
C1 C01F HG 110.2 . . ?
C5AA C7AA C6AA 120.1(14) . . ?
C5AA C7AA H7AA 119.9 . . ?
C6AA C7AA H7AA 119.9 . . ?
C6AA C0 H0 123.0 . . ?
O01G C0 C6AA 114.0(11) . . ?
O01G C0 H0 123.0 . . ?
O2 C8AA H8AA 124.4 . . ?
O2 C8AA C9AA 111.2(17) . . ?
C9AA C8AA H8AA 124.4 . . ?
C01F C1 H1A 110.9 . . ?
C01F C1 H1B 110.9 . . ?
C01F C1 O3 104.4(19) . . ?
H1A C1 H1B 108.9 . . ?
O3 C1 H1A 110.9 . . ?
O3 C1 H1B 110.9 . . ?
C0 O01G C01{ 127.7(13) . . ?
C8AA C9AA H9AA 110.3 . . ?
C8AA C9AA H9AB 110.3 . . ?
C8AA C9AA O00C 107.0(14) . . ?
H9AA C9AA H9AB 108.6 . . ?
O00C C9AA H9AA 110.3 . . ?
O00C C9AA H9AB 110.3 . . ?
C2 O3 C1 110.0(17) . . ?
O01G C01{ H01{ 121.5 . . ?
O01G C01{ C02H 117.0(17) . . ?
C02H C01{ H01{ 121.5 . . ?
C01L O00C C9AA 112.0(17) . . ?
O3 C2 H2 124.3 . . ?
O3 C2 C3 111.5(17) . . ?
C3 C2 H2 124.3 . . ?
O00C C01L H2AA 124.3 . . ?
O00C C01L C1BA 111.5(19) . . ?
C1BA C01L H2AA 124.3 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O4 C3 C2 108.0(16) . . ?
O4 C3 H3A 110.1 . . ?
O4 C3 H3B 110.1 . . ?
C02D C4 C02G 133.1(16) . . ?
C02D C4 H4 113.4 . . ?
C02G C4 H4 113.5 . . ?
C01L C1BA H1BA 108.8 . . ?
C01L C1BA H1BB 108.8 . . ?
H1BA C1BA H1BB 107.7 . . ?
O0AA C1BA C01L 113.9(19) . . ?
O0AA C1BA H1BA 108.8 . . ?
O0AA C1BA H1BB 108.8 . . ?
C2BA O4 C3 113.1(18) . . ?
C6 O0AA C1BA 118(2) . . ?
O4 C2BA H2BA 110.2 . . ?
O4 C2BA H2BB 110.2 . . ?
O4 C2BA C7 107.4(15) . . ?
H2BA C2BA H2BB 108.5 . . ?
C7 C2BA H2BA 110.2 . . ?
C7 C2BA H2BB 110.2 . . ?
O0AA C6 C8 113(2) . . ?
O0AA C6 C3BA 125.5(18) . . ?
C3BA C6 C8 119.8(18) . . ?
C2BA C7 H7A 111.1 . . ?
C2BA C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
O3AA C7 C2BA 103.5(17) . . ?
O3AA C7 H7A 111.1 . . ?
O3AA C7 H7B 111.1 . . ?
C028 C02I H02I 113.9 . . ?
C028 C02I C10 132.3(9) . . ?
C10 C02I H02I 113.8 . . ?
C6 C8 C5BA 118.4(16) . . ?
O3AA C8 C6 111.0(19) . . ?
O3AA C8 C5BA 127(2) . . ?
C6 C3BA H3BA 119.6 . . ?
C6 C3BA C9 120.7(14) . . ?
C9 C3BA H3BA 119.6 . . ?
C8 O3AA C7 100.3(19) . . ?
C8 C5BA H5BA 121.9 . . ?
C8 C5BA C6BA 116.2(13) . . ?
C6BA C5BA H5BA 121.9 . . ?
C3BA C9 C7BA 120.9(12) . . ?
C6BA C9 C3BA 118.9(11) . . ?
C6BA C9 C7BA 120.1(10) . . ?
C02I C10 H10 122.8 . . ?
O6 C10 C02I 114.4(8) . . ?
O6 C10 H10 122.8 . . ?
C5BA C6BA H6BA 106.9 . . ?
C5BA C6BA H6BB 106.9 . . ?
C9 C6BA C5BA 121.8(11) . . ?
C9 C6BA H6BA 106.9 . . ?
C9 C6BA H6BB 106.9 . . ?
H6BA C6BA H6BB 106.7 . . ?
C9 C7BA H7BA 109.2 . . ?
C9 C7BA H7BB 109.2 . . ?
H7BA C7BA H7BB 107.9 . . ?
O6 C7BA C9 112.2(8) . . ?
O6 C7BA H7BA 109.2 . . ?
O6 C7BA H7BB 109.2 . . ?
C10 O6 C7BA 114.3(6) . . ?
C4A C02E C11 115(2) . . ?
C02E C4A H4A 123.4 . . ?
C02H C4A C02E 114(4) . . ?
C02H C4A H4A 123.1 . . ?
C028 C11 C02E 104(2) . . ?
C4A C02H C01{ 133.8(19) . . ?
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
O001 C00S 1.399(16) . ?
O001 C01A 1.447(16) . ?
O002 C00W 1.431(17) . ?
O002 C011 1.462(15) . ?
O003 C013 1.370(19) . ?
O003 C016 1.457(17) . ?
O004 C00X 1.363(12) . ?
O004 C01E 1.424(16) . ?
O005 C017 1.342(15) . ?
O005 C018 1.471(14) . ?
O006 C01G 1.435(17) . ?
O006 C01N 1.408(11) . ?
N007 H007 0.8800 . ?
N007 C00G 1.323(3) . ?
N007 C00I 1.395(3) . ?
N008 H008 0.8800 . ?
N008 C00G 1.335(3) . ?
N008 C00N 1.388(3) . ?
F009 B021 1.366(4) . ?
O00A C019 1.365(10) . ?
O00A C01O 1.452(14) . ?
O00B C01K 1.387(13) . ?
O00B C01S 1.482(15) . ?
F00C B021 1.393(5) . ?
F00D B021 1.379(4) . ?
F00E B021 1.365(5) . ?
C00F C00G 1.468(3) . ?
C00F C00M 1.391(4) . ?
C00F C010 1.396(4) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.388(3) . ?
C00H C00L 1.395(4) . ?
C00I C00N 1.396(3) . ?
C00I C00R 1.400(3) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.402(3) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.385(4) . ?
C00K C00P 1.384(4) . ?
C00L C00P 1.398(4) . ?
C00L C01I 1.531(4) . ?
C00M H00M 0.9500 . ?
C00M C012 1.392(4) . ?
C00N C00Q 1.401(3) . ?
C00O C00R 1.482(3) . ?
C00P H00P 0.9500 . ?
C00Q C00V 1.478(3) . ?
C00Q C00Y 1.395(4) . ?
C00R C00Z 1.388(3) . ?
C00S C00X 1.413(17) . ?
C00S C01H 1.409(15) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.379(4) . ?
C00T C00V 1.394(4) . ?
C00U H00U 0.9500 . ?
C00U C014 1.392(4) . ?
C00V C015 1.401(4) . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00W C016 1.511(17) . ?
C00X C01M 1.443(16) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.396(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C01C 1.389(4) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C017 1.523(14) . ?
C012 H012 0.9500 . ?
C012 C01D 1.377(5) . ?
C013 C019 1.408(16) . ?
C013 C01J 1.388(17) . ?
C014 C01B 1.404(4) . ?
C014 C01V 1.529(4) . ?
C015 H015 0.9500 . ?
C015 C01B 1.380(4) . ?
C016 H01C 0.9900 . ?
C016 H01D 0.9900 . ?
C017 H017 0.9500 . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C018 C01E 1.493(17) . ?
C019 C01X 1.344(14) . ?
C01A H01G 0.9900 . ?
C01A H01H 0.9900 . ?
C01A C01G 1.464(17) . ?
C01B H3AA 0.9500 . ?
C01C H6AA 0.9500 . ?
C01C C01D 1.392(5) . ?
C01D C01U 1.494(4) . ?
C01E H01I 0.9900 . ?
C01E H01J 0.9900 . ?
O01F C01Z 1.440(6) . ?
O01F C025 1.421(6) . ?
C01G H01K 0.9900 . ?
C01G H01L 0.9900 . ?
C01H H01M 0.9500 . ?
C01H C01T 1.416(10) . ?
C01I C01P 1.536(5) . ?
C01I C01Q 1.537(5) . ?
C01I C01W 1.526(5) . ?
C01J H01N 0.9500 . ?
C01J C01Y 1.411(11) . ?
C01K H01O 0.9900 . ?
C01K H01P 0.9900 . ?
C01K C01O 1.516(15) . ?
O01L C01U 1.175(5) . ?
C01M H01Q 0.9500 . ?
C01M C01R 1.376(13) . ?
C01N H01R 0.9900 . ?
C01N H01S 0.9900 . ?
C01N C01S 1.495(15) . ?
C01O H01T 0.9900 . ?
C01O H01U 0.9900 . ?
C01P H0BA 0.9800 . ?
C01P H 0.9800 . ?
C01P HA 0.9800 . ?
C01Q H4BA 0.9800 . ?
C01Q HB 0.9800 . ?
C01Q HC 0.9800 . ?
C01R H01V 0.9500 . ?
C01R C01T 1.364(9) . ?
C01S H01W 0.9900 . ?
C01S H01X 0.9900 . ?
C01T C025 1.499(10) . ?
C01U H8BA 0.9500 . ?
C01V C023 1.513(6) . ?
C01V C027 1.525(6) . ?
C01V C02C 1.501(6) . ?
C01W H9BA 0.9800 . ?
C01W HD 0.9800 . ?
C01W HE 0.9800 . ?
C01X H01Y 0.9500 . ?
C01X C020 1.368(11) . ?
C01Y H01Z 0.9500 . ?
C01Y C020 1.383(9) . ?
C01Z H01 0.9900 . ?
C01Z HF 0.9900 . ?
C01Z C02A 1.499(9) . ?
C020 C02B 1.503(8) . ?
O022 C029 1.296(9) . ?
O022 C02B 1.401(7) . ?
C023 H02F 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02J 0.9800 . ?
C025 H02A 0.9900 . ?
C025 H02B 0.9900 . ?
C026 C02D 1.35(2) . ?
C027 H02K 0.9800 . ?
C027 H02L 0.9800 . ?
C027 H02M 0.9800 . ?
C028 C02I 1.104(13) . ?
C028 C11 1.430(13) . ?
C029 H029 0.9500 . ?
C029 C02G 1.37(3) . ?
C02A H02C 0.9500 . ?
C02A C4BA 1.16(7) . ?
C02B H02D 0.9500 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02C H02P 0.9800 . ?
C02D H02E 0.9500 . ?
C02D C4 1.269(14) . ?
C02G H02G 0.9500 . ?
C02G C4 1.38(3) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C4CA 1.46(2) . ?
C0AA O2 1.43(3) . ?
O0 C1AA 1.41(3) . ?
O0 C4CA 1.46(3) . ?
C1AA C2CA 1.41(2) . ?
C1AA C4AA 1.41(2) . ?
C4CA H4CA 0.9900 . ?
C4CA H4CB 0.9900 . ?
C2CA O1 1.371(15) . ?
C2CA C5AA 1.47(2) . ?
C4AA H4AA 0.9500 . ?
C4AA C6AA 1.405(16) . ?
O1 C01F 1.43(2) . ?
C5AA H5AA 0.9500 . ?
C5AA C7AA 1.363(18) . ?
C6AA C7AA 1.366(14) . ?
C6AA C0 1.489(14) . ?
O2 C8AA 1.38(2) . ?
C01F H1AA 0.9900 . ?
C01F HG 0.9900 . ?
C01F C1 1.48(3) . ?
C7AA H7AA 0.9500 . ?
C0 H0 0.9500 . ?
C0 O01G 1.344(14) . ?
C8AA H8AA 0.9500 . ?
C8AA C9AA 1.46(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 O3 1.49(2) . ?
O01G C01{ 1.368(15) . ?
C9AA H9AA 0.9900 . ?
C9AA H9AB 0.9900 . ?
C9AA O00C 1.49(2) . ?
O3 C2 1.33(2) . ?
C01{ H01{ 0.9500 . ?
C01{ C02H 1.53(2) . ?
O00C C01L 1.36(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.53(2) . ?
C01L H2AA 0.9500 . ?
C01L C1BA 1.53(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 O4 1.48(2) . ?
C4 H4 0.9500 . ?
C1BA H1BA 0.9900 . ?
C1BA H1BB 0.9900 . ?
C1BA O0AA 1.45(2) . ?
O4 C2BA 1.44(2) . ?
O0AA C6 1.357(18) . ?
C2BA H2BA 0.9900 . ?
C2BA H2BB 0.9900 . ?
C2BA C7 1.51(2) . ?
C6 C8 1.41(2) . ?
C6 C3BA 1.33(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 O3AA 1.45(3) . ?
C02I H02I 0.9500 . ?
C02I C10 1.558(15) . ?
C8 O3AA 1.36(3) . ?
C8 C5BA 1.40(2) . ?
C3BA H3BA 0.9500 . ?
C3BA C9 1.383(16) . ?
C5BA H5BA 0.9500 . ?
C5BA C6BA 1.417(13) . ?
C9 C6BA 1.372(12) . ?
C9 C7BA 1.505(12) . ?
C10 H10 0.9500 . ?
C10 O6 1.374(10) . ?
C6BA H6BA 0.9900 . ?
C6BA H6BB 0.9900 . ?
C7BA H7BA 0.9900 . ?
C7BA H7BB 0.9900 . ?
C7BA O6 1.424(8) . ?
C02E C4A 1.54(8) . ?
C02E C11 1.59(11) . ?
C4A H4A 0.9500 . ?
C4A C02H 1.35(2) . ?
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 0.500 457.3 100.4 ?
2 0.500 0.500 1.000 457.3 100.4 ?
